Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040204/Gau-24922.inp" -scrdir="/home/scan-user-1/run/10040204/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24923. 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 7-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.435021.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.83901 0.26316 0. C -4.99213 -0.15259 0.57574 C -5.97313 0.79625 1.09745 C -5.6724 2.21814 0.96492 C -4.42738 2.60009 0.30774 C -3.54721 1.67435 -0.14179 H -7.44738 -0.69295 1.57652 H -3.0999 -0.44617 -0.37285 H -5.2207 -1.21175 0.68721 C -7.18937 0.35826 1.55671 C -6.60069 3.16835 1.30219 H -4.23 3.66761 0.20311 H -2.61024 1.95575 -0.61709 S -8.54169 1.23411 -0.15268 H -6.49126 4.20784 1.01571 H -7.42505 2.99533 1.98437 H -7.80496 0.93378 2.24024 O -8.01702 2.58918 -0.10286 O -9.81274 0.75148 0.2836 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 -3.839009 0.263158 0.000000 2 6 0 -4.992131 -0.152593 0.575741 3 6 0 -5.973126 0.796246 1.097445 4 6 0 -5.672398 2.218140 0.964916 5 6 0 -4.427384 2.600095 0.307738 6 6 0 -3.547214 1.674346 -0.141792 7 1 0 -7.447376 -0.692951 1.576515 8 1 0 -3.099900 -0.446173 -0.372854 9 1 0 -5.220699 -1.211748 0.687206 10 6 0 -7.189367 0.358263 1.556707 11 6 0 -6.600691 3.168352 1.302192 12 1 0 -4.230002 3.667609 0.203112 13 1 0 -2.610238 1.955755 -0.617093 14 16 0 -8.541690 1.234113 -0.152676 15 1 0 -6.491260 4.207839 1.015713 16 1 0 -7.425048 2.995332 1.984373 17 1 0 -7.804958 0.933780 2.240241 18 8 0 -8.017024 2.589176 -0.102864 19 8 0 -9.812737 0.751481 0.283596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458256 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862135 2.457015 1.354174 7 H 4.052142 2.705876 2.149565 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134635 1.089255 2.183228 3.470632 3.911968 10 C 3.695576 2.459901 1.371857 2.471953 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456648 12 H 3.432844 3.913264 3.476066 2.182158 1.090639 13 H 2.180726 3.397263 3.948812 3.456649 2.138342 14 S 4.804297 3.879808 2.889992 3.232670 4.359519 15 H 4.860722 4.631882 3.451682 2.152212 2.710287 16 H 4.925666 4.220517 2.780413 2.171429 3.457355 17 H 4.604038 3.444236 2.163448 2.797114 4.233105 18 O 4.782965 4.138572 2.972013 2.602901 3.613064 19 O 6.000359 4.913343 3.925171 4.444963 5.693855 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179468 4.770900 0.000000 9 H 3.437634 2.453184 2.491510 0.000000 10 C 4.228741 1.082595 4.592827 2.663948 0.000000 11 C 3.693354 3.962548 5.303405 4.633342 2.882346 12 H 2.135007 5.590368 4.304889 5.002395 4.641318 13 H 1.087670 5.935104 2.463469 4.306829 5.314679 14 S 5.013852 2.810907 5.699554 4.209111 2.349017 15 H 4.052877 5.024580 5.923620 5.576214 3.949590 16 H 4.615537 3.710833 6.008942 4.923547 2.681898 17 H 4.934663 1.792945 5.556087 3.700487 1.085076 18 O 4.562634 3.730572 5.784838 4.784419 2.901063 19 O 6.347394 3.058260 6.850364 5.010387 2.942363 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591052 2.495359 0.000000 14 S 3.102483 4.963783 5.993211 0.000000 15 H 1.083780 2.462815 4.774963 3.796372 0.000000 16 H 1.083915 3.719296 5.570524 2.985927 1.811197 17 H 2.706198 4.940043 6.016137 2.521711 3.734265 18 O 2.077409 3.949452 5.467997 1.453943 2.489827 19 O 4.146811 6.298985 7.357820 1.427875 4.849187 16 17 18 19 16 H 0.000000 17 H 2.111823 0.000000 18 O 2.207251 2.876708 0.000000 19 O 3.691689 2.809425 2.598280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113734 0.6908594 0.5919458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166278433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778321758E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795477 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069768 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823307 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543475 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089121 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.801844 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852408 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.821415 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638809 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.633191 Mulliken charges: 1 1 C -0.055095 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543475 11 C -0.089121 12 H 0.143321 13 H 0.154487 14 S 1.198156 15 H 0.147765 16 H 0.147592 17 H 0.178585 18 O -0.638809 19 O -0.633191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188198 11 C 0.206236 14 S 1.198156 18 O -0.638809 19 O -0.633191 APT charges: 1 1 C -0.055095 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543475 11 C -0.089121 12 H 0.143321 13 H 0.154487 14 S 1.198156 15 H 0.147765 16 H 0.147592 17 H 0.178585 18 O -0.638809 19 O -0.633191 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188198 11 C 0.206236 14 S 1.198156 18 O -0.638809 19 O -0.633191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166278433D+02 E-N=-6.031500470544D+02 KE=-3.430472284574D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.269 14.941 106.598 -18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001106 0.000001824 -0.000000750 2 6 -0.000001431 0.000000224 0.000001038 3 6 0.000003289 0.000002629 -0.000003066 4 6 0.000009851 -0.000009551 -0.000000010 5 6 -0.000003800 0.000001371 0.000003117 6 6 0.000001445 -0.000003560 -0.000000799 7 1 -0.000000237 0.000001197 -0.000000944 8 1 0.000000010 0.000000052 0.000000031 9 1 0.000000057 0.000000276 -0.000000146 10 6 -0.000006554 0.000003289 -0.000001220 11 6 -0.000018299 0.000000903 -0.000014469 12 1 0.000000178 0.000000229 0.000000014 13 1 -0.000000260 -0.000000024 0.000000056 14 16 0.000001591 -0.000012005 0.000004351 15 1 0.000002579 0.000001858 0.000002730 16 1 0.000001275 -0.000000217 0.000003501 17 1 0.000000466 -0.000000732 -0.000000967 18 8 0.000008012 0.000012351 0.000006930 19 8 0.000000722 -0.000000115 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018299 RMS 0.000004835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766640 -1.137191 -0.432177 2 6 0 1.612237 -1.553235 0.144119 3 6 0 0.632349 -0.604048 0.661487 4 6 0 0.931627 0.813381 0.528728 5 6 0 2.175111 1.198093 -0.124478 6 6 0 3.057729 0.272238 -0.573668 7 1 0 -0.849649 -2.091420 1.129959 8 1 0 3.505223 -1.847513 -0.804348 9 1 0 1.384356 -2.612418 0.255846 10 6 0 -0.594652 -1.039283 1.109599 11 6 0 -0.011767 1.761252 0.853767 12 1 0 2.372615 2.265555 -0.228741 13 1 0 3.994811 0.555494 -1.047498 14 16 0 -1.930265 -0.169359 -0.579489 15 1 0 0.093424 2.798971 0.557720 16 1 0 -0.818507 1.591681 1.558850 17 1 0 -1.197609 -0.470814 1.810914 18 8 0 -1.399295 1.190538 -0.523162 19 8 0 -3.206406 -0.647285 -0.148243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355676 0.000000 3 C 2.456734 1.459043 0.000000 4 C 2.845232 2.492394 1.454750 0.000000 5 C 2.428608 2.821131 2.499114 1.456343 0.000000 6 C 1.446113 2.436600 2.859363 2.455285 1.355726 7 H 4.053193 2.705994 2.151292 3.460100 4.641518 8 H 1.090216 2.137659 3.456629 3.934570 3.392217 9 H 2.135504 1.089165 2.182569 3.466342 3.910234 10 C 3.699317 2.463058 1.376868 2.469676 3.768340 11 C 4.215943 3.758565 2.458963 1.376264 2.461006 12 H 3.431519 3.911568 3.472126 2.181517 1.090575 13 H 2.179956 3.397551 3.946051 3.454576 2.139207 14 S 4.797845 3.871439 2.880272 3.222475 4.350985 15 H 4.859975 4.628127 3.446991 2.155456 2.713232 16 H 4.925872 4.219061 2.780552 2.174826 3.456914 17 H 4.603345 3.441667 2.165104 2.797642 4.231576 18 O 4.773010 4.128303 2.958295 2.584941 3.596580 19 O 5.999825 4.911775 3.923464 4.440174 5.689175 6 7 8 9 10 6 C 0.000000 7 H 4.874098 0.000000 8 H 2.178717 4.771367 0.000000 9 H 3.436497 2.454850 2.491418 0.000000 10 C 4.230055 1.082789 4.596238 2.668355 0.000000 11 C 3.698181 3.952393 5.304879 4.629866 2.871968 12 H 2.135807 5.586796 4.304817 5.000610 4.638727 13 H 1.087599 5.934330 2.464399 4.306837 5.315971 14 S 5.007507 2.790029 5.693091 4.201551 2.322423 15 H 4.056048 5.013260 5.923294 5.571423 3.938301 16 H 4.616684 3.708120 6.008943 4.921877 2.678415 17 H 4.934193 1.791965 5.554414 3.697464 1.085613 18 O 4.550922 3.715666 5.776082 4.776824 2.878448 19 O 6.345541 3.045264 6.849597 5.010003 2.925250 11 12 13 14 15 11 C 0.000000 12 H 2.666726 0.000000 13 H 4.595795 2.495234 0.000000 14 S 3.076055 4.956471 5.987568 0.000000 15 H 1.084237 2.469365 4.778152 3.768228 0.000000 16 H 1.084769 3.719254 5.570885 2.984922 1.814229 17 H 2.702678 4.939070 6.015401 2.518271 3.732125 18 O 2.036390 3.933148 5.456610 1.460966 2.446134 19 O 4.124414 6.294171 7.356144 1.429308 4.823271 16 17 18 19 16 H 0.000000 17 H 2.112141 0.000000 18 O 2.198409 2.872052 0.000000 19 O 3.691774 2.811531 2.604574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253746 0.6935012 0.5933548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6699262568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 12.482112 -2.648037 -0.817528 Rot= 1.000000 0.000041 0.000020 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392564219072E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161240 0.000283131 0.000021929 2 6 -0.000268362 0.000151004 0.000261257 3 6 0.000450030 0.000343844 -0.000531208 4 6 0.000247848 -0.000761553 -0.000501053 5 6 -0.000485444 -0.000000822 0.000215028 6 6 0.000016710 -0.000256793 0.000087135 7 1 -0.000046893 0.000020975 -0.000087617 8 1 -0.000005223 0.000003359 0.000008812 9 1 -0.000003862 0.000009222 0.000009923 10 6 -0.001708525 0.000536755 -0.001638852 11 6 -0.002627463 -0.000546838 -0.001930518 12 1 -0.000025545 -0.000005452 0.000006004 13 1 -0.000006129 0.000011851 0.000018400 14 16 0.001717961 -0.001087200 0.001862762 15 1 -0.000151321 -0.000073017 -0.000171448 16 1 0.000188283 0.000057395 0.000056801 17 1 0.000117689 -0.000117291 0.000042224 18 8 0.002299841 0.001053248 0.002086333 19 8 0.000129166 0.000378182 0.000184089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627463 RMS 0.000812538 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 = 0.000003643 at pt 43 Maximum DWI gradient std dev = 0.070581348 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767226 -1.135768 -0.431781 2 6 0 1.611177 -1.552108 0.145568 3 6 0 0.633486 -0.602340 0.658324 4 6 0 0.931319 0.809606 0.525530 5 6 0 2.172452 1.197609 -0.123299 6 6 0 3.057595 0.271244 -0.572869 7 1 0 -0.855476 -2.088256 1.119218 8 1 0 3.504731 -1.847473 -0.803612 9 1 0 1.383899 -2.611335 0.257011 10 6 0 -0.605557 -1.034729 1.096088 11 6 0 -0.029207 1.755595 0.838086 12 1 0 2.370301 2.264916 -0.227636 13 1 0 3.994388 0.556717 -1.045776 14 16 0 -1.924841 -0.171660 -0.573980 15 1 0 0.075506 2.792150 0.535993 16 1 0 -0.814880 1.591027 1.568685 17 1 0 -1.193218 -0.474774 1.817414 18 8 0 -1.386407 1.195069 -0.510728 19 8 0 -3.205817 -0.645231 -0.147164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357616 0.000000 3 C 2.454735 1.456317 0.000000 4 C 2.841035 2.486820 1.449113 0.000000 5 C 2.427666 2.819266 2.493825 1.453251 0.000000 6 C 1.443572 2.435752 2.855747 2.453032 1.357845 7 H 4.054233 2.705518 2.153457 3.455822 4.637791 8 H 1.090274 2.138628 3.454224 3.930539 3.392686 9 H 2.136663 1.089053 2.181796 3.461180 3.908261 10 C 3.704088 2.466796 1.383411 2.467609 3.766639 11 C 4.218125 3.756506 2.455876 1.383906 2.466356 12 H 3.429850 3.909632 3.467363 2.180793 1.090493 13 H 2.178857 3.397961 3.942465 3.451862 2.140364 14 S 4.792204 3.863523 2.872123 3.213947 4.343480 15 H 4.859061 4.624207 3.442218 2.159399 2.715586 16 H 4.926333 4.217857 2.781614 2.178991 3.455682 17 H 4.602272 3.438074 2.167166 2.798615 4.229771 18 O 4.763581 4.118643 2.945730 2.567930 3.579886 19 O 5.999907 4.910352 3.923123 4.436774 5.685280 6 7 8 9 10 6 C 0.000000 7 H 4.872630 0.000000 8 H 2.177645 4.771442 0.000000 9 H 3.434999 2.455975 2.491252 0.000000 10 C 4.231982 1.083012 4.600423 2.673514 0.000000 11 C 3.704381 3.941693 5.307164 4.626509 2.860882 12 H 2.136887 5.582989 4.304698 4.998569 4.636338 13 H 1.087528 5.933318 2.465469 4.306792 5.317874 14 S 5.002083 2.771967 5.686944 4.194081 2.296633 15 H 4.059236 5.002523 5.922856 5.566630 3.927156 16 H 4.617807 3.706857 6.009169 4.920870 2.676146 17 H 4.933498 1.790216 5.552009 3.693411 1.085912 18 O 4.539435 3.703894 5.767675 4.769982 2.857198 19 O 6.344406 3.034822 6.848924 5.009432 2.908391 11 12 13 14 15 11 C 0.000000 12 H 2.674474 0.000000 13 H 4.601691 2.494986 0.000000 14 S 3.049863 4.950263 5.982507 0.000000 15 H 1.084745 2.475316 4.780877 3.744008 0.000000 16 H 1.085421 3.718370 5.570840 2.988326 1.817123 17 H 2.699731 4.938299 6.014406 2.519110 3.731553 18 O 1.993860 3.916321 5.444881 1.470327 2.404887 19 O 4.101894 6.290352 7.354939 1.430854 4.800977 16 17 18 19 16 H 0.000000 17 H 2.114837 0.000000 18 O 2.192574 2.871574 0.000000 19 O 3.696156 2.817655 2.613262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385325 0.6958883 0.5946075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9865704233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000077 -0.000120 Rot= 1.000000 0.000030 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464850867945E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319120 0.000587745 0.000060949 2 6 -0.000515249 0.000379154 0.000576118 3 6 0.000805734 0.000664283 -0.001175376 4 6 0.000320809 -0.001532836 -0.001147575 5 6 -0.001006524 -0.000077275 0.000501680 6 6 0.000019834 -0.000515950 0.000223232 7 1 -0.000134891 0.000072831 -0.000246435 8 1 -0.000016209 0.000003553 0.000015943 9 1 -0.000011941 0.000025608 0.000026098 10 6 -0.003900887 0.001436659 -0.004125557 11 6 -0.006174059 -0.001629563 -0.004927300 12 1 -0.000060145 -0.000016222 0.000024488 13 1 -0.000012200 0.000031009 0.000040192 14 16 0.004327511 -0.002411160 0.004572414 15 1 -0.000426838 -0.000160738 -0.000504185 16 1 0.000297951 0.000064509 0.000184719 17 1 0.000219651 -0.000199902 0.000138624 18 8 0.005706145 0.002455572 0.005301565 19 8 0.000242188 0.000822724 0.000460406 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174059 RMS 0.001974650 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 = 0.000005288 at pt 68 Maximum DWI gradient std dev = 0.038372645 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768001 -1.134187 -0.431538 2 6 0 1.609989 -1.550936 0.147153 3 6 0 0.635270 -0.600514 0.655034 4 6 0 0.931652 0.805496 0.522286 5 6 0 2.169799 1.197172 -0.121861 6 6 0 3.057589 0.269928 -0.572165 7 1 0 -0.860317 -2.085310 1.110131 8 1 0 3.504106 -1.847519 -0.803178 9 1 0 1.383389 -2.610255 0.257933 10 6 0 -0.616688 -1.030136 1.083178 11 6 0 -0.047224 1.750106 0.822504 12 1 0 2.368166 2.264241 -0.226646 13 1 0 3.993879 0.557882 -1.044438 14 16 0 -1.919842 -0.174303 -0.568817 15 1 0 0.059550 2.786012 0.516681 16 1 0 -0.809640 1.591534 1.579581 17 1 0 -1.187445 -0.479561 1.825376 18 8 0 -1.373294 1.200672 -0.498474 19 8 0 -3.205482 -0.643541 -0.146070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359983 0.000000 3 C 2.452343 1.453039 0.000000 4 C 2.836252 2.480652 1.443027 0.000000 5 C 2.426722 2.817420 2.487976 1.449601 0.000000 6 C 1.440547 2.434853 2.851546 2.450359 1.360414 7 H 4.055375 2.704680 2.156041 3.451590 4.634016 8 H 1.090325 2.139806 3.451322 3.925921 3.393334 9 H 2.138059 1.088934 2.180924 3.455619 3.906301 10 C 3.709623 2.470924 1.391143 2.466070 3.765306 11 C 4.221050 3.754908 2.453418 1.393061 2.472398 12 H 3.427997 3.907702 3.462241 2.180003 1.090397 13 H 2.177504 3.398519 3.938317 3.448647 2.141753 14 S 4.787076 3.855832 2.864972 3.206483 4.336575 15 H 4.858270 4.620555 3.437900 2.164033 2.717590 16 H 4.926831 4.216820 2.783456 2.183535 3.453619 17 H 4.600842 3.433645 2.169475 2.799998 4.227796 18 O 4.754615 4.109520 2.934140 2.551645 3.563054 19 O 6.000394 4.908983 3.923646 4.434218 5.681766 6 7 8 9 10 6 C 0.000000 7 H 4.871063 0.000000 8 H 2.176310 4.771319 0.000000 9 H 3.433288 2.456832 2.491016 0.000000 10 C 4.234458 1.083270 4.605148 2.679200 0.000000 11 C 3.711589 3.931192 5.310150 4.623651 2.849910 12 H 2.138217 5.579308 4.304570 4.996531 4.634427 13 H 1.087474 5.932272 2.466584 4.306730 5.320327 14 S 4.997216 2.755615 5.681003 4.186731 2.271509 15 H 4.062573 4.992807 5.922550 5.562302 3.916785 16 H 4.618670 3.707039 6.009412 4.920484 2.675220 17 H 4.932570 1.788021 5.548987 3.688621 1.086165 18 O 4.528182 3.694379 5.759630 4.763887 2.837354 19 O 6.343662 3.025978 6.848352 5.008885 2.891776 11 12 13 14 15 11 C 0.000000 12 H 2.683125 0.000000 13 H 4.608404 2.494672 0.000000 14 S 3.024206 4.944754 5.977826 0.000000 15 H 1.085370 2.480824 4.783367 3.722870 0.000000 16 H 1.086088 3.716644 5.570252 2.994385 1.819897 17 H 2.697642 4.937775 6.013172 2.522251 3.732512 18 O 1.950723 3.899178 5.433028 1.481289 2.365773 19 O 4.079495 6.287070 7.353998 1.432400 4.781371 16 17 18 19 16 H 0.000000 17 H 2.119572 0.000000 18 O 2.188330 2.873674 0.000000 19 O 3.703174 2.825945 2.623400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508656 0.6981062 0.5957358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747723170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611373906571E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592693 0.001040658 0.000068986 2 6 -0.000865805 0.000710565 0.001042648 3 6 0.001428593 0.001085810 -0.002074562 4 6 0.000582059 -0.002610275 -0.002018989 5 6 -0.001682248 -0.000182362 0.000984582 6 6 0.000063431 -0.000965661 0.000377453 7 1 -0.000222091 0.000136774 -0.000414514 8 1 -0.000035840 0.000000389 0.000016038 9 1 -0.000025243 0.000049363 0.000039391 10 6 -0.006871167 0.002709616 -0.007326412 11 6 -0.011159778 -0.003108698 -0.009059735 12 1 -0.000103078 -0.000033028 0.000045159 13 1 -0.000024878 0.000056122 0.000055767 14 16 0.007499431 -0.004564671 0.007902735 15 1 -0.000734093 -0.000278192 -0.000870210 16 1 0.000466684 0.000104840 0.000415092 17 1 0.000386026 -0.000324260 0.000334226 18 8 0.010471149 0.004933781 0.009619808 19 8 0.000234156 0.001239228 0.000862535 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159778 RMS 0.003560898 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016175087 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80762 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768951 -1.132482 -0.431421 2 6 0 1.608680 -1.549744 0.148856 3 6 0 0.637555 -0.598729 0.651628 4 6 0 0.932517 0.801231 0.518976 5 6 0 2.167157 1.196804 -0.120193 6 6 0 3.057690 0.268335 -0.571537 7 1 0 -0.864478 -2.082554 1.102233 8 1 0 3.503373 -1.847638 -0.802989 9 1 0 1.382866 -2.609218 0.258636 10 6 0 -0.627933 -1.025557 1.070875 11 6 0 -0.065695 1.744769 0.807024 12 1 0 2.366194 2.263561 -0.225765 13 1 0 3.993293 0.559007 -1.043447 14 16 0 -1.915204 -0.177237 -0.563960 15 1 0 0.045291 2.780512 0.499559 16 1 0 -0.803085 1.593044 1.590874 17 1 0 -1.180639 -0.484954 1.834187 18 8 0 -1.360038 1.207188 -0.486365 19 8 0 -3.205345 -0.642135 -0.144959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362740 0.000000 3 C 2.449640 1.449239 0.000000 4 C 2.831076 2.474120 1.436832 0.000000 5 C 2.425818 2.815637 2.481800 1.445459 0.000000 6 C 1.437112 2.433930 2.846926 2.447358 1.363384 7 H 4.056666 2.703576 2.158909 3.447550 4.630262 8 H 1.090360 2.141171 3.447984 3.920893 3.394158 9 H 2.139663 1.088819 2.179908 3.449892 3.904411 10 C 3.715797 2.475344 1.399789 2.465107 3.764314 11 C 4.224635 3.753736 2.451671 1.403446 2.479037 12 H 3.426020 3.905824 3.456980 2.179100 1.090289 13 H 2.175942 3.399235 3.933778 3.445024 2.143351 14 S 4.782402 3.848329 2.858651 3.199947 4.330195 15 H 4.857630 4.617174 3.434118 2.169124 2.719290 16 H 4.927232 4.215821 2.785946 2.188206 3.450666 17 H 4.599080 3.428471 2.171916 2.801692 4.225595 18 O 4.746117 4.100911 2.923481 2.536005 3.546166 19 O 6.001226 4.907638 3.924833 4.432383 5.678564 6 7 8 9 10 6 C 0.000000 7 H 4.869455 0.000000 8 H 2.174752 4.771077 0.000000 9 H 3.431404 2.457557 2.490702 0.000000 10 C 4.237392 1.083596 4.610300 2.685336 0.000000 11 C 3.719653 3.920919 5.313734 4.621283 2.839090 12 H 2.139778 5.575799 4.304453 4.994552 4.632965 13 H 1.087447 5.931250 2.467748 4.306669 5.323244 14 S 4.992822 2.740522 5.675240 4.179529 2.247087 15 H 4.066058 4.984005 5.922392 5.558447 3.907146 16 H 4.619141 3.708445 6.009530 4.920594 2.675472 17 H 4.931368 1.785509 5.545410 3.683262 1.086453 18 O 4.517192 3.686683 5.751954 4.758519 2.818887 19 O 6.343228 3.018270 6.847856 5.008392 2.875468 11 12 13 14 15 11 C 0.000000 12 H 2.692561 0.000000 13 H 4.615805 2.494305 0.000000 14 S 2.999065 4.939862 5.973466 0.000000 15 H 1.086101 2.485946 4.785674 3.704442 0.000000 16 H 1.086823 3.714041 5.569032 3.002334 1.822303 17 H 2.696262 4.937384 6.011672 2.526932 3.734622 18 O 1.907137 3.881835 5.421128 1.493607 2.328593 19 O 4.057214 6.284238 7.353259 1.433930 4.764090 16 17 18 19 16 H 0.000000 17 H 2.125988 0.000000 18 O 2.184949 2.877584 0.000000 19 O 3.712141 2.835694 2.634713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624121 0.7001759 0.5967489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391645239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853444343005E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000997842 0.001635577 0.000042607 2 6 -0.001326203 0.001104091 0.001655772 3 6 0.002312520 0.001482625 -0.003220064 4 6 0.001056574 -0.003869150 -0.003125691 5 6 -0.002482383 -0.000270189 0.001659740 6 6 0.000152509 -0.001617121 0.000547794 7 1 -0.000307437 0.000204124 -0.000583671 8 1 -0.000063506 -0.000006506 0.000008659 9 1 -0.000040441 0.000075588 0.000046734 10 6 -0.010476397 0.004230026 -0.010974202 11 6 -0.017385898 -0.004873935 -0.014095232 12 1 -0.000150483 -0.000053117 0.000064031 13 1 -0.000044328 0.000086363 0.000062547 14 16 0.011000230 -0.007605810 0.011633557 15 1 -0.001039099 -0.000401619 -0.001225293 16 1 0.000709508 0.000195008 0.000708617 17 1 0.000616394 -0.000494237 0.000602819 18 8 0.016366017 0.008560051 0.014818208 19 8 0.000104582 0.001618230 0.001373069 ------------------------------------------------------------------- Cartesian Forces: Max 0.017385898 RMS 0.005497349 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 = 0.000003975 at pt 69 Maximum DWI gradient std dev = 0.008358491 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07687 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.770046 -1.130700 -0.431387 2 6 0 1.607282 -1.548563 0.150651 3 6 0 0.640108 -0.597152 0.648126 4 6 0 0.933711 0.797049 0.515580 5 6 0 2.164542 1.196513 -0.118346 6 6 0 3.057872 0.266541 -0.570951 7 1 0 -0.868253 -2.079961 1.095028 8 1 0 3.502555 -1.847816 -0.802976 9 1 0 1.382369 -2.608254 0.259155 10 6 0 -0.639166 -1.021023 1.059093 11 6 0 -0.084471 1.739502 0.791597 12 1 0 2.364350 2.262899 -0.224990 13 1 0 3.992642 0.560114 -1.042737 14 16 0 -1.910823 -0.180422 -0.559331 15 1 0 0.032422 2.775529 0.484301 16 1 0 -0.795493 1.595414 1.601965 17 1 0 -1.173152 -0.490769 1.843278 18 8 0 -1.346688 1.214472 -0.474341 19 8 0 -3.205357 -0.640917 -0.143826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365797 0.000000 3 C 2.446765 1.445022 0.000000 4 C 2.825790 2.467542 1.430933 0.000000 5 C 2.424985 2.813955 2.475604 1.440965 0.000000 6 C 1.433389 2.433007 2.842129 2.444186 1.366651 7 H 4.058111 2.702315 2.161850 3.443838 4.626598 8 H 1.090368 2.142667 3.444338 3.915720 3.395134 9 H 2.141416 1.088717 2.178711 3.444291 3.902635 10 C 3.722404 2.479938 1.408937 2.464698 3.763590 11 C 4.228713 3.752893 2.450622 1.414601 2.486141 12 H 3.423989 3.904036 3.451845 2.178047 1.090171 13 H 2.174245 3.400094 3.929092 3.441155 2.145099 14 S 4.778068 3.840956 2.852869 3.194097 4.324236 15 H 4.857129 4.614030 3.430904 2.174324 2.720738 16 H 4.927402 4.214763 2.788925 2.192662 3.446796 17 H 4.597002 3.422678 2.174309 2.803592 4.223162 18 O 4.738056 4.092788 2.913635 2.520794 3.529276 19 O 6.002335 4.906326 3.926411 4.431077 5.675616 6 7 8 9 10 6 C 0.000000 7 H 4.867856 0.000000 8 H 2.173036 4.770774 0.000000 9 H 3.429407 2.458267 2.490297 0.000000 10 C 4.240631 1.084031 4.615707 2.691804 0.000000 11 C 3.728333 3.910842 5.317732 4.619318 2.828380 12 H 2.141519 5.572486 4.304364 4.992676 4.631859 13 H 1.087457 5.930290 2.468966 4.306623 5.326474 14 S 4.988771 2.726189 5.669588 4.172457 2.223290 15 H 4.069634 4.975941 5.922350 5.555013 3.898105 16 H 4.619078 3.710884 6.009392 4.921082 2.676731 17 H 4.929866 1.782799 5.541343 3.677483 1.086856 18 O 4.506445 3.680368 5.744629 4.753841 2.801686 19 O 6.343024 3.011256 6.847421 5.007998 2.859516 11 12 13 14 15 11 C 0.000000 12 H 2.702613 0.000000 13 H 4.623698 2.493897 0.000000 14 S 2.974336 4.935453 5.969336 0.000000 15 H 1.086944 2.490737 4.787823 3.688227 0.000000 16 H 1.087663 3.710513 5.567094 3.011437 1.824086 17 H 2.695434 4.937037 6.009897 2.532391 3.737504 18 O 1.863181 3.864346 5.409223 1.507051 2.292997 19 O 4.035014 6.281749 7.352667 1.435451 4.748669 16 17 18 19 16 H 0.000000 17 H 2.133780 0.000000 18 O 2.181737 2.882589 0.000000 19 O 3.722419 2.846223 2.646953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732714 0.7021336 0.5976647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7862328138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120425907634E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001485162 0.002273751 0.000005250 2 6 -0.001831780 0.001483782 0.002338116 3 6 0.003215497 0.001655870 -0.004491091 4 6 0.001583338 -0.004982211 -0.004383587 5 6 -0.003295836 -0.000306257 0.002441294 6 6 0.000270185 -0.002363557 0.000736107 7 1 -0.000399136 0.000269199 -0.000760303 8 1 -0.000095021 -0.000016812 -0.000003573 9 1 -0.000051920 0.000097682 0.000047862 10 6 -0.014210390 0.005789812 -0.014628494 11 6 -0.024075446 -0.006775219 -0.019482286 12 1 -0.000196203 -0.000071648 0.000079250 13 1 -0.000068934 0.000119380 0.000061262 14 16 0.014546348 -0.011189650 0.015430043 15 1 -0.001310247 -0.000513402 -0.001526764 16 1 0.000992535 0.000325702 0.000981369 17 1 0.000868678 -0.000683281 0.000869305 18 8 0.022662540 0.012902099 0.020350399 19 8 -0.000089370 0.001984759 0.001935842 ------------------------------------------------------------------- Cartesian Forces: Max 0.024075446 RMS 0.007564787 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 = 0.000001705 at pt 25 Maximum DWI gradient std dev = 0.005510657 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34613 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771243 -1.128899 -0.431389 2 6 0 1.605845 -1.547420 0.152505 3 6 0 0.642665 -0.595923 0.644547 4 6 0 0.934995 0.793171 0.512078 5 6 0 2.161984 1.196300 -0.116375 6 6 0 3.058101 0.264639 -0.570369 7 1 0 -0.871943 -2.077476 1.088030 8 1 0 3.501677 -1.848042 -0.803076 9 1 0 1.381933 -2.607386 0.259538 10 6 0 -0.650269 -1.016535 1.047692 11 6 0 -0.103411 1.734186 0.776135 12 1 0 2.362599 2.262275 -0.224293 13 1 0 3.991934 0.561230 -1.042231 14 16 0 -1.906579 -0.183814 -0.554833 15 1 0 0.020601 2.770912 0.470523 16 1 0 -0.787188 1.598468 1.612306 17 1 0 -1.165353 -0.496811 1.852107 18 8 0 -1.333281 1.222364 -0.462323 19 8 0 -3.205462 -0.639788 -0.142668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369030 0.000000 3 C 2.443879 1.440545 0.000000 4 C 2.820689 2.461239 1.425687 0.000000 5 C 2.424248 2.812399 2.469695 1.436303 0.000000 6 C 1.429528 2.432109 2.837414 2.441028 1.370083 7 H 4.059709 2.701037 2.164651 3.440546 4.623084 8 H 1.090345 2.144222 3.440547 3.910689 3.396226 9 H 2.143241 1.088632 2.177323 3.439086 3.901001 10 C 3.729215 2.484603 1.418139 2.464747 3.763038 11 C 4.233084 3.752254 2.450173 1.426016 2.493573 12 H 3.421979 3.902362 3.447079 2.176824 1.090044 13 H 2.172499 3.401061 3.924516 3.437230 2.146915 14 S 4.773933 3.833650 2.847277 3.188627 4.318583 15 H 4.856748 4.611088 3.428239 2.179290 2.722017 16 H 4.927235 4.213578 2.792201 2.196570 3.442047 17 H 4.594635 3.416426 2.176454 2.805564 4.220511 18 O 4.730382 4.085117 2.904426 2.505742 3.512440 19 O 6.003631 4.905059 3.928067 4.430062 5.672864 6 7 8 9 10 6 C 0.000000 7 H 4.866316 0.000000 8 H 2.171251 4.770480 0.000000 9 H 3.427362 2.459098 2.489792 0.000000 10 C 4.244000 1.084602 4.621191 2.698488 0.000000 11 C 3.737352 3.900857 5.321929 4.617615 2.817670 12 H 2.143371 5.569371 4.304323 4.990931 4.630973 13 H 1.087504 5.929425 2.470250 4.306603 5.329837 14 S 4.984917 2.712089 5.663966 4.165478 2.199960 15 H 4.073238 4.968382 5.922388 5.551921 3.889466 16 H 4.618378 3.714109 6.008898 4.921816 2.678763 17 H 4.928058 1.780001 5.536876 3.671440 1.087432 18 O 4.495904 3.674965 5.737624 4.749785 2.785555 19 O 6.342960 3.004476 6.847024 5.007735 2.843925 11 12 13 14 15 11 C 0.000000 12 H 2.713105 0.000000 13 H 4.631860 2.493453 0.000000 14 S 2.949850 4.931378 5.965325 0.000000 15 H 1.087924 2.495283 4.789844 3.673661 0.000000 16 H 1.088647 3.706062 5.564390 3.020937 1.825053 17 H 2.694955 4.936643 6.007849 2.537862 3.740759 18 O 1.818879 3.846766 5.397343 1.521370 2.258583 19 O 4.012814 6.279486 7.352154 1.436973 4.734592 16 17 18 19 16 H 0.000000 17 H 2.142593 0.000000 18 O 2.178017 2.887966 0.000000 19 O 3.733333 2.856854 2.659859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836076 0.7040234 0.5985075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0239262698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166231443336E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001955960 0.002809367 -0.000001580 2 6 -0.002267517 0.001762328 0.002966780 3 6 0.003788942 0.001472003 -0.005705274 4 6 0.001887231 -0.005608092 -0.005640477 5 6 -0.003970598 -0.000282194 0.003189671 6 6 0.000382872 -0.003024531 0.000946949 7 1 -0.000504165 0.000328285 -0.000949001 8 1 -0.000124237 -0.000029191 -0.000015945 9 1 -0.000054329 0.000109993 0.000045408 10 6 -0.017431443 0.007171691 -0.017846785 11 6 -0.030149136 -0.008647904 -0.024505831 12 1 -0.000233759 -0.000083868 0.000091409 13 1 -0.000095327 0.000151752 0.000055960 14 16 0.017871359 -0.014752443 0.018949482 15 1 -0.001519472 -0.000601587 -0.001743168 16 1 0.001257831 0.000469058 0.001144420 17 1 0.001084538 -0.000853094 0.001050986 18 8 0.028383323 0.017229139 0.025490707 19 8 -0.000262076 0.002379287 0.002476290 ------------------------------------------------------------------- Cartesian Forces: Max 0.030149136 RMS 0.009470541 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 = 0.000004959 at pt 27 Maximum DWI gradient std dev = 0.004457306 at pt 25 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61541 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772497 -1.127135 -0.431380 2 6 0 1.604422 -1.546346 0.154384 3 6 0 0.644997 -0.595110 0.640898 4 6 0 0.936149 0.789744 0.508453 5 6 0 2.159510 1.196156 -0.114326 6 6 0 3.058351 0.262718 -0.569755 7 1 0 -0.875801 -2.075034 1.080847 8 1 0 3.500764 -1.848310 -0.803230 9 1 0 1.381593 -2.606627 0.259839 10 6 0 -0.661160 -1.012079 1.036515 11 6 0 -0.122380 1.728717 0.760568 12 1 0 2.360920 2.261703 -0.223633 13 1 0 3.991176 0.562373 -1.041849 14 16 0 -1.902355 -0.187378 -0.550364 15 1 0 0.009562 2.766538 0.457895 16 1 0 -0.778491 1.602019 1.621468 17 1 0 -1.157561 -0.502918 1.860239 18 8 0 -1.319869 1.230718 -0.450248 19 8 0 -3.205603 -0.638661 -0.141482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372318 0.000000 3 C 2.441124 1.435982 0.000000 4 C 2.816005 2.455457 1.421313 0.000000 5 C 2.423625 2.810986 2.464294 1.431655 0.000000 6 C 1.425676 2.431255 2.832990 2.438039 1.373549 7 H 4.061455 2.699880 2.167154 3.437695 4.619765 8 H 1.090293 2.145767 3.436775 3.906032 3.397399 9 H 2.145063 1.088563 2.175771 3.434467 3.899527 10 C 3.736035 2.489269 1.427033 2.465119 3.762567 11 C 4.237563 3.751712 2.450175 1.437260 2.501216 12 H 3.420055 3.900824 3.442846 2.175451 1.089911 13 H 2.170781 3.402097 3.920245 3.433413 2.148716 14 S 4.769857 3.826349 2.841540 3.183231 4.313124 15 H 4.856471 4.608326 3.426068 2.183766 2.723199 16 H 4.926660 4.212222 2.795570 2.199678 3.436503 17 H 4.592006 3.409873 2.178189 2.807476 4.217667 18 O 4.723058 4.077885 2.895677 2.490619 3.495728 19 O 6.005025 4.903853 3.929521 4.429093 5.670249 6 7 8 9 10 6 C 0.000000 7 H 4.864887 0.000000 8 H 2.169488 4.770269 0.000000 9 H 3.425330 2.460177 2.489186 0.000000 10 C 4.247349 1.085315 4.626614 2.705300 0.000000 11 C 3.746460 3.890853 5.326139 4.616045 2.806847 12 H 2.145263 5.566446 4.304345 4.989335 4.630182 13 H 1.087579 5.928678 2.471606 4.306609 5.333173 14 S 4.981121 2.697760 5.658297 4.158546 2.176897 15 H 4.076800 4.961124 5.922478 5.549108 3.881058 16 H 4.616984 3.717857 6.007991 4.922672 2.681314 17 H 4.925950 1.777186 5.532100 3.665266 1.088200 18 O 4.485546 3.670074 5.730926 4.746297 2.770289 19 O 6.342951 2.997538 6.846643 5.007626 2.828658 11 12 13 14 15 11 C 0.000000 12 H 2.723877 0.000000 13 H 4.640087 2.492977 0.000000 14 S 2.925452 4.927500 5.961324 0.000000 15 H 1.089079 2.499645 4.791746 3.660277 0.000000 16 H 1.089809 3.700741 5.560921 3.030160 1.825112 17 H 2.694637 4.936128 6.005535 2.542694 3.744073 18 O 1.774276 3.829163 5.385525 1.536330 2.225051 19 O 3.990543 6.277343 7.351651 1.438505 4.721432 16 17 18 19 16 H 0.000000 17 H 2.152084 0.000000 18 O 2.173237 2.893128 0.000000 19 O 3.744264 2.867018 2.673183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935978 0.7058867 0.5993013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2597148418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221089105559E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002319090 0.003133458 0.000057001 2 6 -0.002539886 0.001881493 0.003437509 3 6 0.003810437 0.000960064 -0.006723077 4 6 0.001769456 -0.005618895 -0.006757071 5 6 -0.004400878 -0.000210724 0.003783162 6 6 0.000460626 -0.003451047 0.001181976 7 1 -0.000622156 0.000378084 -0.001144309 8 1 -0.000145789 -0.000041538 -0.000023663 9 1 -0.000045146 0.000109982 0.000043575 10 6 -0.019695657 0.008222202 -0.020349807 11 6 -0.034698674 -0.010305892 -0.028533080 12 1 -0.000258901 -0.000087503 0.000102930 13 1 -0.000119564 0.000180228 0.000051917 14 16 0.020790583 -0.017800528 0.021957963 15 1 -0.001647241 -0.000658889 -0.001860113 16 1 0.001451981 0.000594396 0.001152065 17 1 0.001219085 -0.000974194 0.001101550 18 8 0.032687130 0.020854160 0.029588337 19 8 -0.000334497 0.002835142 0.002933135 ------------------------------------------------------------------- Cartesian Forces: Max 0.034698674 RMS 0.010972152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006896 at pt 28 Maximum DWI gradient std dev = 0.003717998 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88470 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.773773 -1.125449 -0.431323 2 6 0 1.603051 -1.545365 0.156262 3 6 0 0.646942 -0.594719 0.637161 4 6 0 0.937002 0.786826 0.504675 5 6 0 2.157136 1.196073 -0.112234 6 6 0 3.058604 0.260848 -0.569076 7 1 0 -0.880018 -2.072581 1.073197 8 1 0 3.499840 -1.848615 -0.803390 9 1 0 1.381377 -2.605989 0.260110 10 6 0 -0.671816 -1.007638 1.025406 11 6 0 -0.141253 1.723040 0.744866 12 1 0 2.359297 2.261192 -0.222964 13 1 0 3.990371 0.563559 -1.041523 14 16 0 -1.898046 -0.191096 -0.545830 15 1 0 -0.000848 2.762343 0.446181 16 1 0 -0.769685 1.605904 1.629167 17 1 0 -1.150017 -0.508983 1.867374 18 8 0 -1.306523 1.239415 -0.438095 19 8 0 -3.205729 -0.637456 -0.140263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375564 0.000000 3 C 2.438594 1.431480 0.000000 4 C 2.811871 2.450332 1.417869 0.000000 5 C 2.423123 2.809730 2.459516 1.427161 0.000000 6 C 1.421944 2.430464 2.828978 2.435321 1.376951 7 H 4.063352 2.698955 2.169288 3.435256 4.616671 8 H 1.090218 2.147254 3.433142 3.901887 3.398628 9 H 2.146822 1.088507 2.174113 3.430521 3.898220 10 C 3.742729 2.493909 1.435395 2.465675 3.762118 11 C 4.242015 3.751203 2.450482 1.448041 2.508966 12 H 3.418267 3.899436 3.439216 2.173969 1.089775 13 H 2.169148 3.403167 3.916389 3.429816 2.150442 14 S 4.765713 3.818986 2.835374 3.177638 4.307753 15 H 4.856281 4.605746 3.424321 2.187614 2.724321 16 H 4.925648 4.210679 2.798866 2.201852 3.430266 17 H 4.589136 3.403142 2.179413 2.809220 4.214657 18 O 4.716084 4.071103 2.887257 2.475289 3.479224 19 O 6.006438 4.902713 3.930559 4.427950 5.667710 6 7 8 9 10 6 C 0.000000 7 H 4.863609 0.000000 8 H 2.167816 4.770209 0.000000 9 H 3.423360 2.461614 2.488480 0.000000 10 C 4.250584 1.086157 4.631895 2.712196 0.000000 11 C 3.755467 3.880762 5.330232 4.614530 2.795854 12 H 2.147138 5.563703 4.304445 4.987900 4.629398 13 H 1.087671 5.928065 2.473036 4.306638 5.336369 14 S 4.977265 2.682838 5.652510 4.151610 2.153872 15 H 4.080254 4.954047 5.922599 5.546545 3.872784 16 H 4.614894 3.721899 6.006653 4.923559 2.684158 17 H 4.923558 1.774389 5.527094 3.659056 1.089148 18 O 4.475386 3.665410 5.724552 4.743357 2.755709 19 O 6.342925 2.990151 6.846262 5.007691 2.813634 11 12 13 14 15 11 C 0.000000 12 H 2.734787 0.000000 13 H 4.648215 2.492469 0.000000 14 S 2.901057 4.923711 5.957236 0.000000 15 H 1.090448 2.503836 4.793511 3.647773 0.000000 16 H 1.091163 3.694635 5.556726 3.038588 1.824258 17 H 2.694357 4.935451 6.002968 2.546400 3.747260 18 O 1.729492 3.811633 5.373824 1.551730 2.192269 19 O 3.968175 6.275231 7.351093 1.440055 4.708908 16 17 18 19 16 H 0.000000 17 H 2.161977 0.000000 18 O 2.167045 2.897685 0.000000 19 O 3.754712 2.876294 2.686696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033961 0.7077577 0.6000664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994535267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282302469230E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002527867 0.003213960 0.000195189 2 6 -0.002618515 0.001829348 0.003702253 3 6 0.003271469 0.000271262 -0.007496414 4 6 0.001203598 -0.005124260 -0.007656825 5 6 -0.004565146 -0.000113276 0.004160913 6 6 0.000488822 -0.003584084 0.001437956 7 1 -0.000745050 0.000414924 -0.001332103 8 1 -0.000156435 -0.000051680 -0.000023451 9 1 -0.000025059 0.000098358 0.000046171 10 6 -0.020878911 0.008871905 -0.022051438 11 6 -0.037218700 -0.011545237 -0.031134579 12 1 -0.000270361 -0.000083055 0.000116571 13 1 -0.000138531 0.000202517 0.000053474 14 16 0.023206180 -0.020074147 0.024345405 15 1 -0.001683328 -0.000680026 -0.001878043 16 1 0.001545697 0.000680473 0.001014552 17 1 0.001255569 -0.001035677 0.001022103 18 8 0.035063221 0.023344699 0.032200698 19 8 -0.000262388 0.003363996 0.003277566 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218700 RMS 0.011936084 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.003118731 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15398 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775049 -1.123866 -0.431180 2 6 0 1.601754 -1.544496 0.158126 3 6 0 0.648399 -0.594714 0.633289 4 6 0 0.937433 0.784400 0.500700 5 6 0 2.154861 1.196045 -0.110116 6 6 0 3.058844 0.259078 -0.568300 7 1 0 -0.884739 -2.070083 1.064870 8 1 0 3.498930 -1.848949 -0.803511 9 1 0 1.381314 -2.605481 0.260403 10 6 0 -0.682269 -1.003193 1.014202 11 6 0 -0.159901 1.717164 0.729058 12 1 0 2.357722 2.260750 -0.222235 13 1 0 3.989521 0.564797 -1.041184 14 16 0 -1.893552 -0.194973 -0.541138 15 1 0 -0.010680 2.758320 0.435233 16 1 0 -0.760992 1.609990 1.635264 17 1 0 -1.142894 -0.514957 1.873329 18 8 0 -1.293349 1.248365 -0.425886 19 8 0 -3.205793 -0.636102 -0.138998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378708 0.000000 3 C 2.436337 1.427148 0.000000 4 C 2.808330 2.445902 1.415300 0.000000 5 C 2.422747 2.808638 2.455381 1.422912 0.000000 6 C 1.418406 2.429751 2.825424 2.432922 1.380226 7 H 4.065408 2.698346 2.171057 3.433172 4.613821 8 H 1.090128 2.148655 3.429727 3.898303 3.399898 9 H 2.148481 1.088459 2.172417 3.427254 3.897084 10 C 3.749232 2.498527 1.443131 2.466294 3.761655 11 C 4.246356 3.750709 2.450979 1.458196 2.516724 12 H 3.416642 3.898212 3.436186 2.172433 1.089642 13 H 2.167632 3.404246 3.912981 3.426496 2.152054 14 S 4.761383 3.811475 2.828530 3.171604 4.302366 15 H 4.856164 4.603364 3.422930 2.190791 2.725376 16 H 4.924200 4.208953 2.801973 2.203061 3.423434 17 H 4.586046 3.396316 2.180090 2.810729 4.211505 18 O 4.709498 4.064821 2.879093 2.459718 3.463033 19 O 6.007809 4.901630 3.931022 4.426439 5.665175 6 7 8 9 10 6 C 0.000000 7 H 4.862518 0.000000 8 H 2.166282 4.770357 0.000000 9 H 3.421485 2.463496 2.487681 0.000000 10 C 4.253654 1.087113 4.637005 2.719175 0.000000 11 C 3.764235 3.870581 5.334133 4.613051 2.784694 12 H 2.148958 5.561142 4.304632 4.986634 4.628568 13 H 1.087769 5.927602 2.474537 4.306685 5.339366 14 S 4.973241 2.667021 5.646533 4.144606 2.130612 15 H 4.083536 4.947110 5.922734 5.544239 3.864612 16 H 4.612136 3.726070 6.004899 4.924420 2.687125 17 H 4.920903 1.771628 5.521915 3.652868 1.090252 18 O 4.465485 3.660794 5.718557 4.740986 2.741677 19 O 6.342817 2.982095 6.845867 5.007946 2.798714 11 12 13 14 15 11 C 0.000000 12 H 2.745699 0.000000 13 H 4.656115 2.491927 0.000000 14 S 2.876667 4.919919 5.952969 0.000000 15 H 1.092065 2.507821 4.795097 3.635994 0.000000 16 H 1.092706 3.687840 5.551862 3.045868 1.822555 17 H 2.694068 4.934597 6.000162 2.548632 3.750250 18 O 1.684747 3.794300 5.362329 1.567403 2.160262 19 O 3.945738 6.273068 7.350418 1.441627 4.696871 16 17 18 19 16 H 0.000000 17 H 2.172078 0.000000 18 O 2.159286 2.901437 0.000000 19 O 3.764305 2.884387 2.700179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131276 0.7096644 0.6008190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7473359372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346724586128E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002577331 0.003078198 0.000409748 2 6 -0.002526371 0.001629111 0.003761776 3 6 0.002305296 -0.000424741 -0.008046466 4 6 0.000298733 -0.004343534 -0.008319398 5 6 -0.004502215 -0.000010435 0.004316157 6 6 0.000466521 -0.003441168 0.001708091 7 1 -0.000860327 0.000435424 -0.001495701 8 1 -0.000155041 -0.000057812 -0.000013551 9 1 0.000003066 0.000077833 0.000055721 10 6 -0.021076933 0.009110559 -0.022982832 11 6 -0.037533641 -0.012162774 -0.032053760 12 1 -0.000269029 -0.000072606 0.000134505 13 1 -0.000150299 0.000217349 0.000063311 14 16 0.025069856 -0.021524239 0.026068053 15 1 -0.001625335 -0.000660664 -0.001805399 16 1 0.001535341 0.000718747 0.000778512 17 1 0.001200584 -0.001041955 0.000842903 18 8 0.035280721 0.024514540 0.033067785 19 8 -0.000038259 0.003958167 0.003510545 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533641 RMS 0.012316216 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779361 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42326 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776314 -1.122396 -0.430914 2 6 0 1.600537 -1.543755 0.159973 3 6 0 0.649295 -0.595041 0.629191 4 6 0 0.937355 0.782406 0.496456 5 6 0 2.152665 1.196065 -0.107974 6 6 0 3.059061 0.257440 -0.567387 7 1 0 -0.890090 -2.067517 1.055674 8 1 0 3.498062 -1.849301 -0.803540 9 1 0 1.381429 -2.605112 0.260778 10 6 0 -0.692607 -0.998725 1.002712 11 6 0 -0.178167 1.711159 0.713231 12 1 0 2.356183 2.260377 -0.221382 13 1 0 3.988630 0.566101 -1.040760 14 16 0 -1.888763 -0.199050 -0.536187 15 1 0 -0.019906 2.754510 0.424964 16 1 0 -0.752568 1.614182 1.639739 17 1 0 -1.136308 -0.520848 1.877994 18 8 0 -1.280498 1.257503 -0.413692 19 8 0 -3.205748 -0.634516 -0.137663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381717 0.000000 3 C 2.434365 1.423056 0.000000 4 C 2.805361 2.442142 1.413491 0.000000 5 C 2.422496 2.807714 2.451855 1.418953 0.000000 6 C 1.415103 2.429125 2.822321 2.430841 1.383341 7 H 4.067642 2.698116 2.172505 3.431376 4.611225 8 H 1.090029 2.149957 3.426567 3.895265 3.401200 9 H 2.150021 1.088416 2.170746 3.424621 3.896118 10 C 3.755527 2.503153 1.450233 2.466880 3.761156 11 C 4.250536 3.750247 2.451594 1.467639 2.524376 12 H 3.415196 3.897160 3.433708 2.170890 1.089514 13 H 2.166251 3.405325 3.910006 3.423463 2.153535 14 S 4.756742 3.803694 2.820754 3.164893 4.296842 15 H 4.856106 4.601211 3.421845 2.193320 2.726322 16 H 4.922343 4.207063 2.804834 2.203358 3.416094 17 H 4.582742 3.389434 2.180228 2.811974 4.208230 18 O 4.703396 4.059126 2.871171 2.443963 3.447295 19 O 6.009083 4.900579 3.930773 4.424373 5.662552 6 7 8 9 10 6 C 0.000000 7 H 4.861640 0.000000 8 H 2.164912 4.770762 0.000000 9 H 3.419724 2.465901 2.486797 0.000000 10 C 4.256544 1.088174 4.641953 2.726274 0.000000 11 C 3.772655 3.860374 5.337802 4.611643 2.773430 12 H 2.150701 5.558761 4.304910 4.985540 4.627663 13 H 1.087866 5.927300 2.476105 4.306750 5.342137 14 S 4.968936 2.650008 5.640274 4.137445 2.106770 15 H 4.086582 4.940340 5.922870 5.542224 3.856564 16 H 4.608760 3.730275 6.002764 4.925233 2.690108 17 H 4.918002 1.768904 5.516593 3.646718 1.091493 18 O 4.455953 3.656120 5.713042 4.739258 2.728072 19 O 6.342561 2.973183 6.845448 5.008412 2.783699 11 12 13 14 15 11 C 0.000000 12 H 2.756460 0.000000 13 H 4.663672 2.491352 0.000000 14 S 2.852381 4.916040 5.948428 0.000000 15 H 1.093950 2.511519 4.796440 3.624907 0.000000 16 H 1.094421 3.680445 5.546396 3.051787 1.820115 17 H 2.693800 4.933567 5.997131 2.549121 3.753081 18 O 1.640393 3.777325 5.351164 1.583205 2.129194 19 O 3.923322 6.270765 7.349567 1.443226 4.685257 16 17 18 19 16 H 0.000000 17 H 2.182286 0.000000 18 O 2.150002 2.904333 0.000000 19 O 3.772783 2.891086 2.713396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228945 0.7116335 0.6015722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0062278725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411119806147E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002484379 0.002778973 0.000689571 2 6 -0.002310420 0.001319887 0.003640237 3 6 0.001085457 -0.001003922 -0.008421707 4 6 -0.000779386 -0.003488195 -0.008750072 5 6 -0.004269988 0.000081001 0.004268602 6 6 0.000399916 -0.003077453 0.001983960 7 1 -0.000954524 0.000436329 -0.001619955 8 1 -0.000141669 -0.000058696 0.000007056 9 1 0.000035427 0.000051716 0.000073533 10 6 -0.020459879 0.008954087 -0.023207779 11 6 -0.035641119 -0.011977615 -0.031137628 12 1 -0.000256626 -0.000058528 0.000158166 13 1 -0.000153812 0.000224105 0.000082856 14 16 0.026343671 -0.022216774 0.027088550 15 1 -0.001476684 -0.000598369 -0.001653170 16 1 0.001434620 0.000710244 0.000502670 17 1 0.001072678 -0.001005160 0.000602567 18 8 0.033267132 0.024328755 0.032041573 19 8 0.000320827 0.004599614 0.003650970 ------------------------------------------------------------------- Cartesian Forces: Max 0.035641119 RMS 0.012113221 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= -0.0010891673 Current lowest Hessian eigenvalue = 0.0002128469 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007738 at pt 29 Maximum DWI gradient std dev = 0.002569737 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69253 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777561 -1.121039 -0.430473 2 6 0 1.599394 -1.543158 0.161809 3 6 0 0.649559 -0.595651 0.624724 4 6 0 0.936693 0.780756 0.491829 5 6 0 2.150514 1.196128 -0.105796 6 6 0 3.059244 0.255953 -0.566283 7 1 0 -0.896204 -2.064877 1.045380 8 1 0 3.497266 -1.849656 -0.803405 9 1 0 1.381752 -2.604896 0.261311 10 6 0 -0.702972 -0.994203 0.990683 11 6 0 -0.195838 1.705168 0.697553 12 1 0 2.354669 2.260076 -0.220317 13 1 0 3.987702 0.567490 -1.040162 14 16 0 -1.883538 -0.203406 -0.530854 15 1 0 -0.028425 2.750999 0.415342 16 1 0 -0.744504 1.618424 1.642675 17 1 0 -1.130339 -0.526723 1.881290 18 8 0 -1.268200 1.266783 -0.401644 19 8 0 -3.205537 -0.632592 -0.136219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384579 0.000000 3 C 2.432667 1.419242 0.000000 4 C 2.802902 2.438987 1.412304 0.000000 5 C 2.422367 2.806961 2.448876 1.415292 0.000000 6 C 1.412054 2.428596 2.819629 2.429041 1.386278 7 H 4.070077 2.698314 2.173697 3.429804 4.608888 8 H 1.089925 2.151162 3.423670 3.892715 3.402528 9 H 2.151436 1.088373 2.169157 3.422551 3.895323 10 C 3.761633 2.507843 1.456746 2.467354 3.760612 11 C 4.254526 3.749866 2.452298 1.476308 2.531770 12 H 3.413934 3.896286 3.431715 2.169377 1.089395 13 H 2.165015 3.406403 3.907421 3.420692 2.154875 14 S 4.751629 3.795462 2.811725 3.157239 4.291031 15 H 4.856093 4.599332 3.421047 2.195258 2.727084 16 H 4.920116 4.205047 2.807448 2.202852 3.408316 17 H 4.579208 3.382484 2.179850 2.812956 4.204845 18 O 4.697947 4.054176 2.863545 2.428182 3.432218 19 O 6.010211 4.899522 3.929652 4.421546 5.659720 6 7 8 9 10 6 C 0.000000 7 H 4.860996 0.000000 8 H 2.163719 4.771468 0.000000 9 H 3.418091 2.468901 2.485841 0.000000 10 C 4.259261 1.089345 4.646779 2.733567 0.000000 11 C 3.780617 3.850290 5.341223 4.610395 2.762194 12 H 2.152354 5.556562 4.305278 4.984625 4.626665 13 H 1.087957 5.927173 2.477736 4.306836 5.344684 14 S 4.964208 2.631428 5.633603 4.129988 2.081867 15 H 4.089320 4.933827 5.922994 5.540571 3.848710 16 H 4.604815 3.734499 6.000292 4.926009 2.693073 17 H 4.914855 1.766206 5.511122 3.640568 1.092868 18 O 4.446983 3.651331 5.708176 4.738318 2.714796 19 O 6.342078 2.963214 6.844995 5.009116 2.768303 11 12 13 14 15 11 C 0.000000 12 H 2.766856 0.000000 13 H 4.670757 2.490741 0.000000 14 S 2.828422 4.911983 5.943495 0.000000 15 H 1.096099 2.514797 4.797445 3.614587 0.000000 16 H 1.096272 3.672510 5.540384 3.056254 1.817096 17 H 2.693670 4.932371 5.993874 2.547603 3.755885 18 O 1.596989 3.760943 5.340526 1.598997 2.099381 19 O 3.901101 6.268213 7.348469 1.444860 4.674071 16 17 18 19 16 H 0.000000 17 H 2.192593 0.000000 18 O 2.139426 2.906451 0.000000 19 O 3.779976 2.896204 2.726051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327839 0.7136946 0.6023381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2779044990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472342705629E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002272496 0.002371035 0.001022272 2 6 -0.002021423 0.000942919 0.003365237 3 6 -0.000231459 -0.001401972 -0.008668737 4 6 -0.001862479 -0.002708052 -0.008953670 5 6 -0.003918337 0.000147770 0.004042406 6 6 0.000298315 -0.002556936 0.002255678 7 1 -0.001014346 0.000414407 -0.001691895 8 1 -0.000116786 -0.000053576 0.000039492 9 1 0.000068048 0.000023180 0.000099943 10 6 -0.019178371 0.008419047 -0.022767811 11 6 -0.031627611 -0.010856017 -0.028311858 12 1 -0.000234800 -0.000042854 0.000188357 13 1 -0.000148211 0.000222337 0.000112894 14 16 0.026972278 -0.022250098 0.027336200 15 1 -0.001245498 -0.000493204 -0.001432822 16 1 0.001265930 0.000661531 0.000242445 17 1 0.000893737 -0.000939434 0.000337120 18 8 0.029044444 0.022833991 0.029058725 19 8 0.000784072 0.005265926 0.003726025 ------------------------------------------------------------------- Cartesian Forces: Max 0.031627611 RMS 0.011355456 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 = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002596525 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96178 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778793 -1.119792 -0.429777 2 6 0 1.598305 -1.542723 0.163646 3 6 0 0.649084 -0.596508 0.619654 4 6 0 0.935356 0.779346 0.486647 5 6 0 2.148362 1.196225 -0.103560 6 6 0 3.059380 0.254638 -0.564904 7 1 0 -0.903246 -2.062177 1.033665 8 1 0 3.496592 -1.849991 -0.802982 9 1 0 1.382324 -2.604852 0.262114 10 6 0 -0.713563 -0.989602 0.977778 11 6 0 -0.212562 1.699445 0.682328 12 1 0 2.353166 2.259849 -0.218901 13 1 0 3.986748 0.568988 -1.039253 14 16 0 -1.877679 -0.208184 -0.524975 15 1 0 -0.036041 2.747940 0.406397 16 1 0 -0.736830 1.622699 1.644244 17 1 0 -1.125059 -0.532732 1.883111 18 8 0 -1.256837 1.276170 -0.389976 19 8 0 -3.205087 -0.630164 -0.134591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387290 0.000000 3 C 2.431212 1.415729 0.000000 4 C 2.800860 2.436357 1.411601 0.000000 5 C 2.422353 2.806386 2.446378 1.411919 0.000000 6 C 1.409271 2.428175 2.817296 2.427458 1.389021 7 H 4.072734 2.698985 2.174699 3.428402 4.606818 8 H 1.089821 2.152273 3.421026 3.890564 3.403873 9 H 2.152729 1.088329 2.167700 3.420964 3.894704 10 C 3.767587 2.512666 1.462731 2.467655 3.760019 11 C 4.258295 3.749656 2.453112 1.484112 2.538663 12 H 3.412858 3.895602 3.430138 2.167919 1.089286 13 H 2.163930 3.407485 3.905171 3.418130 2.156064 14 S 4.745821 3.786510 2.800982 3.148295 4.284735 15 H 4.856112 4.597804 3.420556 2.196682 2.727543 16 H 4.917563 4.202966 2.809879 2.201700 3.400152 17 H 4.575385 3.375404 2.178984 2.813711 4.201361 18 O 4.693456 4.050246 2.856363 2.412677 3.418158 19 O 6.011131 4.898396 3.927423 4.417684 5.656507 6 7 8 9 10 6 C 0.000000 7 H 4.860603 0.000000 8 H 2.162706 4.772512 0.000000 9 H 3.416600 2.472573 2.484829 0.000000 10 C 4.261819 1.090651 4.651536 2.741159 0.000000 11 C 3.787962 3.840609 5.344386 4.609470 2.751230 12 H 2.153910 5.554553 4.305736 4.983897 4.625560 13 H 1.088042 5.927230 2.479423 4.306953 5.347012 14 S 4.958865 2.610779 5.626332 4.122032 2.055249 15 H 4.091651 4.927751 5.923096 5.539401 3.841189 16 H 4.600341 3.738825 5.997530 4.926793 2.696078 17 H 4.911441 1.763508 5.505445 3.634320 1.094388 18 O 4.438903 3.646414 5.704257 4.738431 2.701781 19 O 6.341261 2.951941 6.844504 5.010101 2.752136 11 12 13 14 15 11 C 0.000000 12 H 2.776550 0.000000 13 H 4.677176 2.490096 0.000000 14 S 2.805217 4.907639 5.938011 0.000000 15 H 1.098471 2.517448 4.797975 3.605239 0.000000 16 H 1.098194 3.664062 5.533864 3.059278 1.813708 17 H 2.693908 4.931025 5.990372 2.543746 3.758916 18 O 1.555477 3.745533 5.330746 1.614613 2.071390 19 O 3.879387 6.265259 7.347032 1.446541 4.663379 16 17 18 19 16 H 0.000000 17 H 2.203103 0.000000 18 O 2.128037 2.907991 0.000000 19 O 3.785755 2.899506 2.737701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428631 0.7158855 0.6031284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627732630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527501160549E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001964851 0.001902368 0.001396346 2 6 -0.001706181 0.000536392 0.002957091 3 6 -0.001515715 -0.001600941 -0.008817157 4 6 -0.002802019 -0.002084003 -0.008918914 5 6 -0.003479121 0.000179890 0.003655440 6 6 0.000174167 -0.001942114 0.002510144 7 1 -0.001025882 0.000365705 -0.001698889 8 1 -0.000080706 -0.000042221 0.000085602 9 1 0.000096920 -0.000004935 0.000134274 10 6 -0.017323261 0.007505051 -0.021649107 11 6 -0.025705264 -0.008754699 -0.023642160 12 1 -0.000204582 -0.000027186 0.000225083 13 1 -0.000132246 0.000211310 0.000153990 14 16 0.026859726 -0.021700113 0.026678037 15 1 -0.000946209 -0.000350519 -0.001157068 16 1 0.001054807 0.000582189 0.000042401 17 1 0.000685815 -0.000858464 0.000077449 18 8 0.022773307 0.020151445 0.024201255 19 8 0.001311591 0.005930846 0.003766182 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859726 RMS 0.010111346 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002960334 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23094 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780009 -1.118652 -0.428689 2 6 0 1.597235 -1.542490 0.165489 3 6 0 0.647683 -0.597594 0.613608 4 6 0 0.933215 0.778061 0.480653 5 6 0 2.146154 1.196349 -0.101243 6 6 0 3.059453 0.253524 -0.563114 7 1 0 -0.911390 -2.059494 1.020098 8 1 0 3.496137 -1.850268 -0.802039 9 1 0 1.383202 -2.605019 0.263368 10 6 0 -0.724596 -0.984936 0.963573 11 6 0 -0.227715 1.694431 0.668104 12 1 0 2.351672 2.259704 -0.216909 13 1 0 3.985804 0.570624 -1.037798 14 16 0 -1.870906 -0.213605 -0.518348 15 1 0 -0.042390 2.745590 0.398273 16 1 0 -0.729528 1.627024 1.644723 17 1 0 -1.120567 -0.539134 1.883278 18 8 0 -1.247088 1.285607 -0.379110 19 8 0 -3.204281 -0.626967 -0.132651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389835 0.000000 3 C 2.429958 1.412546 0.000000 4 C 2.799120 2.434175 1.411252 0.000000 5 C 2.422441 2.806011 2.444311 1.408825 0.000000 6 C 1.406778 2.427882 2.815264 2.426000 1.391531 7 H 4.075610 2.700157 2.175568 3.427140 4.605051 8 H 1.089721 2.153293 3.418616 3.888699 3.405208 9 H 2.153903 1.088282 2.166428 3.419785 3.894282 10 C 3.773398 2.517678 1.468217 2.467733 3.759394 11 C 4.261783 3.749763 2.454114 1.490849 2.544649 12 H 3.411980 3.895136 3.428920 2.166536 1.089192 13 H 2.163009 3.408580 3.903194 3.415703 2.157077 14 S 4.739003 3.776449 2.787842 3.137594 4.277700 15 H 4.856148 4.596759 3.420447 2.197672 2.727525 16 H 4.914735 4.200926 2.812265 2.200116 3.391670 17 H 4.571162 3.368081 2.177657 2.814317 4.197820 18 O 4.690462 4.047826 2.849929 2.398023 3.405770 19 O 6.011748 4.897104 3.923697 4.412382 5.652665 6 7 8 9 10 6 C 0.000000 7 H 4.860474 0.000000 8 H 2.161878 4.773914 0.000000 9 H 3.415283 2.476973 2.483795 0.000000 10 C 4.264221 1.092137 4.656262 2.749140 0.000000 11 C 3.794415 3.831875 5.347269 4.609137 2.741022 12 H 2.155358 5.552768 4.306279 4.983385 4.624355 13 H 1.088120 5.927476 2.481143 4.307119 5.349124 14 S 4.952640 2.587430 5.618211 4.113290 2.026097 15 H 4.093420 4.922465 5.923161 5.538911 3.834292 16 H 4.595370 3.743481 5.994535 4.927673 2.699319 17 H 4.907719 1.760776 5.499451 3.627789 1.096079 18 O 4.432307 3.641453 5.701822 4.740061 2.689082 19 O 6.339946 2.939101 6.843987 5.011439 2.734719 11 12 13 14 15 11 C 0.000000 12 H 2.784964 0.000000 13 H 4.682605 2.489424 0.000000 14 S 2.783585 4.902886 5.931770 0.000000 15 H 1.100949 2.519141 4.797825 3.597291 0.000000 16 H 1.100066 3.655100 5.526867 3.060970 1.810245 17 H 2.694930 4.929577 5.986592 2.537082 3.762595 18 O 1.517536 3.731789 5.322427 1.629777 2.046258 19 O 3.858761 6.261676 7.345123 1.448281 4.653340 16 17 18 19 16 H 0.000000 17 H 2.214060 0.000000 18 O 2.116681 2.909311 0.000000 19 O 3.789979 2.900612 2.747596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531370 0.7182533 0.6039529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8582905782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574301154143E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001587303 0.001415923 0.001797579 2 6 -0.001409172 0.000137245 0.002426502 3 6 -0.002642970 -0.001612091 -0.008867600 4 6 -0.003473856 -0.001634411 -0.008613429 5 6 -0.002969695 0.000171823 0.003120069 6 6 0.000047034 -0.001299060 0.002727221 7 1 -0.000972978 0.000284892 -0.001626086 8 1 -0.000033586 -0.000025229 0.000148096 9 1 0.000117606 -0.000029852 0.000173873 10 6 -0.014919984 0.006185172 -0.019763220 11 6 -0.018407857 -0.005822349 -0.017530885 12 1 -0.000166361 -0.000012880 0.000266509 13 1 -0.000103876 0.000189681 0.000206367 14 16 0.025849185 -0.020581104 0.024895390 15 1 -0.000606104 -0.000185354 -0.000845867 16 1 0.000827864 0.000484416 -0.000069388 17 1 0.000472266 -0.000774901 -0.000146703 18 8 0.014955080 0.016549790 0.017898001 19 8 0.001850100 0.006558288 0.003803570 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849185 RMS 0.008531864 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 = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003689931 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49989 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781192 -1.117634 -0.426979 2 6 0 1.596127 -1.542524 0.167289 3 6 0 0.645079 -0.598899 0.606051 4 6 0 0.930098 0.776784 0.473542 5 6 0 2.143854 1.196480 -0.098861 6 6 0 3.059446 0.252663 -0.560713 7 1 0 -0.920636 -2.057102 1.004315 8 1 0 3.496102 -1.850419 -0.800120 9 1 0 1.384447 -2.605455 0.265341 10 6 0 -0.736127 -0.980409 0.947762 11 6 0 -0.240236 1.690857 0.655820 12 1 0 2.350230 2.259652 -0.213992 13 1 0 3.984987 0.572390 -1.035384 14 16 0 -1.862914 -0.219939 -0.510838 15 1 0 -0.046863 2.744349 0.391312 16 1 0 -0.722577 1.631434 1.644517 17 1 0 -1.117027 -0.546327 1.881563 18 8 0 -1.240119 1.294948 -0.369754 19 8 0 -3.202945 -0.622584 -0.130187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392144 0.000000 3 C 2.428830 1.409764 0.000000 4 C 2.797553 2.432400 1.411133 0.000000 5 C 2.422599 2.805883 2.442665 1.406056 0.000000 6 C 1.404644 2.427753 2.813479 2.424563 1.393702 7 H 4.078570 2.701759 2.176335 3.426054 4.603683 8 H 1.089635 2.154201 3.416424 3.887002 3.406454 9 H 2.154951 1.088231 2.165414 3.418965 3.894105 10 C 3.778925 2.522800 1.473108 2.467573 3.758797 11 C 4.264868 3.750419 2.455451 1.496141 2.549085 12 H 3.411328 3.894944 3.428021 2.165266 1.089120 13 H 2.162282 3.409682 3.901437 3.413353 2.157854 14 S 4.730815 3.764845 2.771476 3.124641 4.269679 15 H 4.856173 4.596399 3.420848 2.198302 2.726795 16 H 4.911707 4.199119 2.814832 2.198396 3.383043 17 H 4.566385 3.360409 2.175939 2.814937 4.194377 18 O 4.689858 4.047710 2.844789 2.385264 3.396226 19 O 6.011909 4.895495 3.917894 4.405084 5.647853 6 7 8 9 10 6 C 0.000000 7 H 4.860594 0.000000 8 H 2.161235 4.775592 0.000000 9 H 3.414209 2.481972 2.482815 0.000000 10 C 4.266420 1.093851 4.660877 2.757410 0.000000 11 C 3.799507 3.825126 5.349823 4.609812 2.732545 12 H 2.156666 5.551325 4.306884 4.983149 4.623124 13 H 1.088193 5.927878 2.482814 4.307365 5.350979 14 S 4.945247 2.561005 5.609029 4.103474 1.993860 15 H 4.094387 4.918657 5.923175 5.539398 3.828648 16 H 4.589961 3.748917 5.991394 4.928783 2.703215 17 H 4.903674 1.758002 5.492999 3.620712 1.097951 18 O 4.428214 3.636808 5.701783 4.743926 2.677145 19 O 6.337898 2.924700 6.843509 5.013221 2.715732 11 12 13 14 15 11 C 0.000000 12 H 2.791168 0.000000 13 H 4.686538 2.488768 0.000000 14 S 2.765017 4.897661 5.924600 0.000000 15 H 1.103270 2.519401 4.796736 3.591507 0.000000 16 H 1.101683 3.645663 5.519474 3.061617 1.807123 17 H 2.697443 4.928159 5.982529 2.527144 3.767579 18 O 1.486039 3.720958 5.316661 1.643977 2.025795 19 O 3.840243 6.257162 7.342596 1.450069 4.644250 16 17 18 19 16 H 0.000000 17 H 2.225854 0.000000 18 O 2.106741 2.910992 0.000000 19 O 3.792413 2.898966 2.754453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633972 0.7208337 0.6048099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1544593911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611715986556E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001183832 0.000957659 0.002196282 2 6 -0.001175875 -0.000210970 0.001783997 3 6 -0.003452044 -0.001466756 -0.008771355 4 6 -0.003787469 -0.001319183 -0.008002846 5 6 -0.002413003 0.000127184 0.002461735 6 6 -0.000049161 -0.000713803 0.002876171 7 1 -0.000839037 0.000167274 -0.001457910 8 1 0.000023393 -0.000005170 0.000228730 9 1 0.000124736 -0.000048350 0.000211161 10 6 -0.011975731 0.004427562 -0.016975940 11 6 -0.010947889 -0.002585066 -0.011061961 12 1 -0.000121078 -0.000001591 0.000305980 13 1 -0.000060969 0.000156096 0.000268389 14 16 0.023742470 -0.018827028 0.021719935 15 1 -0.000278335 -0.000028872 -0.000539346 16 1 0.000613861 0.000384853 -0.000092073 17 1 0.000283243 -0.000700477 -0.000300071 18 8 0.006810121 0.012596380 0.011281318 19 8 0.002318935 0.007090258 0.003867803 ------------------------------------------------------------------- Cartesian Forces: Max 0.023742470 RMS 0.006884086 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 = 0.000004927 at pt 33 Maximum DWI gradient std dev = 0.004424813 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 = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76839 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782305 -1.116785 -0.424348 2 6 0 1.594904 -1.542906 0.168860 3 6 0 0.641065 -0.600370 0.596497 4 6 0 0.925914 0.775449 0.465160 5 6 0 2.141493 1.196591 -0.096540 6 6 0 3.059372 0.252113 -0.557486 7 1 0 -0.930270 -2.055693 0.986710 8 1 0 3.496847 -1.850359 -0.796462 9 1 0 1.386037 -2.606212 0.268290 10 6 0 -0.747585 -0.976702 0.930837 11 6 0 -0.248936 1.689563 0.646526 12 1 0 2.348984 2.259705 -0.209784 13 1 0 3.984582 0.574163 -1.031396 14 16 0 -1.853665 -0.227281 -0.502724 15 1 0 -0.048828 2.744624 0.385930 16 1 0 -0.716006 1.635958 1.644113 17 1 0 -1.114537 -0.554787 1.878010 18 8 0 -1.237357 1.303909 -0.362663 19 8 0 -3.200897 -0.616525 -0.126918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394057 0.000000 3 C 2.427698 1.407500 0.000000 4 C 2.796062 2.431072 1.411122 0.000000 5 C 2.422768 2.806072 2.441445 1.403745 0.000000 6 C 1.402987 2.427826 2.811870 2.423083 1.395354 7 H 4.081157 2.703392 2.176999 3.425317 4.602880 8 H 1.089573 2.154939 3.414425 3.885390 3.407459 9 H 2.155854 1.088178 2.164742 3.418495 3.894243 10 C 3.783685 2.527538 1.477077 2.467283 3.758388 11 C 4.267409 3.751901 2.457315 1.499590 2.551337 12 H 3.410937 3.895107 3.427406 2.164185 1.089077 13 H 2.161778 3.410742 3.899830 3.411106 2.158321 14 S 4.721184 3.751602 2.751574 3.109392 4.260714 15 H 4.856165 4.596943 3.421882 2.198646 2.725195 16 H 4.908594 4.197839 2.817854 2.196885 3.374643 17 H 4.560929 3.352409 2.174050 2.815868 4.191409 18 O 4.692680 4.050749 2.841608 2.375773 3.391013 19 O 6.011441 4.893400 3.909509 4.395306 5.641759 6 7 8 9 10 6 C 0.000000 7 H 4.860839 0.000000 8 H 2.160759 4.777156 0.000000 9 H 3.413499 2.486861 2.482041 0.000000 10 C 4.268257 1.095772 4.664980 2.765252 0.000000 11 C 3.802737 3.821895 5.352023 4.611928 2.727353 12 H 2.157771 5.550474 4.307482 4.983270 4.622130 13 H 1.088265 5.928293 2.484228 4.307715 5.352471 14 S 4.936674 2.532620 5.598985 4.092608 1.959628 15 H 4.094332 4.917409 5.923151 5.541130 3.825369 16 H 4.584272 3.755845 5.988233 4.930262 2.708459 17 H 4.899413 1.755303 5.485997 3.612813 1.099911 18 O 4.427879 3.633460 5.705284 4.750720 2.667246 19 O 6.334895 2.909831 6.843274 5.015477 2.695795 11 12 13 14 15 11 C 0.000000 12 H 2.794193 0.000000 13 H 4.688519 2.488228 0.000000 14 S 2.751403 4.892154 5.916666 0.000000 15 H 1.105037 2.517841 4.794591 3.588782 0.000000 16 H 1.102818 3.635954 5.511922 3.061835 1.804797 17 H 2.702392 4.927091 5.978310 2.514252 3.774672 18 O 1.464298 3.714668 5.314920 1.656500 2.012126 19 O 3.824962 6.251460 7.339409 1.451818 4.636364 16 17 18 19 16 H 0.000000 17 H 2.238950 0.000000 18 O 2.099813 2.913837 0.000000 19 O 3.792745 2.894209 2.756652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729887 0.7235881 0.6056643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290639675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640570602803E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840775 0.000578063 0.002527662 2 6 -0.001035333 -0.000457345 0.001068595 3 6 -0.003738828 -0.001222095 -0.008410057 4 6 -0.003729133 -0.001054110 -0.007126265 5 6 -0.001874229 0.000066289 0.001757532 6 6 -0.000067237 -0.000293878 0.002926429 7 1 -0.000623647 0.000020444 -0.001196028 8 1 0.000084817 0.000012147 0.000321426 9 1 0.000113561 -0.000056971 0.000229787 10 6 -0.008640666 0.002310935 -0.013313082 11 6 -0.005197459 0.000014472 -0.005982815 12 1 -0.000073861 0.000004281 0.000328225 13 1 -0.000005379 0.000112591 0.000333284 14 16 0.020484493 -0.016369829 0.017118771 15 1 -0.000041447 0.000077565 -0.000304811 16 1 0.000442285 0.000303833 -0.000063832 17 1 0.000156517 -0.000642723 -0.000345613 18 8 0.000297261 0.009149649 0.006167238 19 8 0.002607512 0.007446683 0.003963555 ------------------------------------------------------------------- Cartesian Forces: Max 0.020484493 RMS 0.005430243 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 = 0.000002997 at pt 33 Maximum DWI gradient std dev = 0.004157903 at pt 35 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 = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03648 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783373 -1.116154 -0.420565 2 6 0 1.593483 -1.543673 0.169858 3 6 0 0.635883 -0.601906 0.584930 4 6 0 0.920777 0.774110 0.455650 5 6 0 2.139138 1.196657 -0.094507 6 6 0 3.059333 0.251840 -0.553303 7 1 0 -0.938587 -2.056345 0.968912 8 1 0 3.498833 -1.850060 -0.790174 9 1 0 1.387756 -2.607273 0.272114 10 6 0 -0.757617 -0.975002 0.914529 11 6 0 -0.253904 1.690699 0.640136 12 1 0 2.348120 2.259833 -0.204247 13 1 0 3.985041 0.575694 -1.025170 14 16 0 -1.843666 -0.235305 -0.494946 15 1 0 -0.048478 2.746378 0.381888 16 1 0 -0.709766 1.640690 1.643785 17 1 0 -1.112680 -0.564954 1.873493 18 8 0 -1.239318 1.312338 -0.357653 19 8 0 -3.198082 -0.608412 -0.122581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395425 0.000000 3 C 2.426353 1.405777 0.000000 4 C 2.794659 2.430294 1.411134 0.000000 5 C 2.422901 2.806606 2.440541 1.402007 0.000000 6 C 1.401850 2.428074 2.810261 2.421606 1.396399 7 H 4.082596 2.704200 2.177565 3.425222 4.602747 8 H 1.089546 2.155434 3.412519 3.883905 3.408109 9 H 2.156614 1.088129 2.164409 3.418407 3.894723 10 C 3.786953 2.530927 1.479756 2.467178 3.758384 11 C 4.269492 3.754352 2.459838 1.501348 2.551554 12 H 3.410796 3.895650 3.426968 2.163365 1.089064 13 H 2.161459 3.411651 3.898208 3.409092 2.158491 14 S 4.710723 3.737349 2.729229 3.092685 4.251305 15 H 4.856179 4.598427 3.423533 2.198804 2.722913 16 H 4.905482 4.197331 2.821556 2.195745 3.366762 17 H 4.554751 3.344186 2.172379 2.817503 4.189346 18 O 4.699317 4.057071 2.840628 2.370055 3.390663 19 O 6.010357 4.890738 3.898704 4.383003 5.634268 6 7 8 9 10 6 C 0.000000 7 H 4.860887 0.000000 8 H 2.160383 4.777827 0.000000 9 H 3.413211 2.490165 2.481627 0.000000 10 C 4.269517 1.097730 4.667880 2.771215 0.000000 11 C 3.804228 3.823247 5.354045 4.615522 2.726715 12 H 2.158634 5.550508 4.307978 4.983767 4.621842 13 H 1.088336 5.928415 2.485137 4.308145 5.353494 14 S 4.927485 2.505641 5.588997 4.081262 1.926986 15 H 4.093384 4.919658 5.923208 5.544042 3.825605 16 H 4.578451 3.765087 5.985132 4.932167 2.715870 17 H 4.895119 1.752946 5.478382 3.603840 1.101735 18 O 4.431854 3.632937 5.712960 4.760407 2.661279 19 O 6.330939 2.897099 6.843686 5.018081 2.676911 11 12 13 14 15 11 C 0.000000 12 H 2.794177 0.000000 13 H 4.688831 2.487920 0.000000 14 S 2.743218 4.886849 5.908695 0.000000 15 H 1.106052 2.514749 4.791759 3.589146 0.000000 16 H 1.103459 3.626187 5.504430 3.062557 1.803395 17 H 2.710468 4.926821 5.974118 2.500502 3.784486 18 O 1.452509 3.713623 5.318097 1.667118 2.005366 19 O 3.812588 6.244506 7.335804 1.453378 4.629158 16 17 18 19 16 H 0.000000 17 H 2.253880 0.000000 18 O 2.096186 2.918608 0.000000 19 O 3.790808 2.887057 2.753415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810553 0.7263799 0.6064498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6587991771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000043 -0.000033 -0.000058 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662796983530E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665246 0.000300902 0.002707468 2 6 -0.000944394 -0.000577469 0.000362289 3 6 -0.003410389 -0.000960967 -0.007643407 4 6 -0.003402728 -0.000780791 -0.006150309 5 6 -0.001445977 0.000016961 0.001120664 6 6 0.000019947 -0.000093001 0.002885278 7 1 -0.000367393 -0.000122184 -0.000885311 8 1 0.000140379 0.000021087 0.000405449 9 1 0.000085621 -0.000055145 0.000210210 10 6 -0.005350106 0.000173118 -0.009268926 11 6 -0.002197928 0.001308498 -0.003284171 12 1 -0.000035991 0.000003194 0.000314776 13 1 0.000052386 0.000068649 0.000389867 14 16 0.016448930 -0.013350141 0.011749874 15 1 0.000059430 0.000117717 -0.000192196 16 1 0.000327860 0.000250951 -0.000039843 17 1 0.000112255 -0.000597499 -0.000285127 18 8 -0.003395105 0.006703383 0.003569544 19 8 0.002637959 0.007572739 0.004033869 ------------------------------------------------------------------- Cartesian Forces: Max 0.016448930 RMS 0.004214700 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 = 0.000001736 at pt 33 Maximum DWI gradient std dev = 0.003465108 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 = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.30469 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784634 -1.115771 -0.415550 2 6 0 1.591871 -1.544793 0.169917 3 6 0 0.630253 -0.603449 0.571891 4 6 0 0.914896 0.772882 0.445170 5 6 0 2.136765 1.196673 -0.092956 6 6 0 3.059536 0.251698 -0.548043 7 1 0 -0.943803 -2.059938 0.952764 8 1 0 3.502502 -1.849606 -0.780614 9 1 0 1.389268 -2.608563 0.276097 10 6 0 -0.764892 -0.976383 0.900757 11 6 0 -0.256810 1.693430 0.635154 12 1 0 2.347646 2.259960 -0.197910 13 1 0 3.986820 0.576819 -1.016098 14 16 0 -1.833667 -0.243451 -0.488596 15 1 0 -0.047075 2.749019 0.377895 16 1 0 -0.703596 1.645835 1.643398 17 1 0 -1.110432 -0.577178 1.869402 18 8 0 -1.245303 1.320362 -0.353431 19 8 0 -3.194615 -0.597960 -0.116971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396251 0.000000 3 C 2.424638 1.404429 0.000000 4 C 2.793522 2.430160 1.411158 0.000000 5 C 2.423055 2.807427 2.439680 1.400765 0.000000 6 C 1.401105 2.428351 2.808370 2.420245 1.396992 7 H 4.082276 2.703306 2.178090 3.425972 4.603145 8 H 1.089550 2.155674 3.410570 3.882743 3.408507 9 H 2.157278 1.088084 2.164274 3.418740 3.895481 10 C 3.788301 2.532103 1.481102 2.467626 3.758890 11 C 4.271530 3.757679 2.463033 1.502131 2.550709 12 H 3.410848 3.896491 3.426535 2.162805 1.089066 13 H 2.161196 3.412279 3.896316 3.407413 2.158497 14 S 4.700530 3.723095 2.706498 3.075622 4.242030 15 H 4.856411 4.600676 3.425703 2.198870 2.720411 16 H 4.902395 4.197668 2.826049 2.194838 3.359215 17 H 4.547816 3.335711 2.171224 2.820116 4.188280 18 O 4.709458 4.066025 2.841651 2.367268 3.394338 19 O 6.009051 4.887663 3.886410 4.368443 5.625380 6 7 8 9 10 6 C 0.000000 7 H 4.860329 0.000000 8 H 2.160043 4.776867 0.000000 9 H 3.413223 2.490399 2.481614 0.000000 10 C 4.270065 1.099456 4.669066 2.773917 0.000000 11 C 3.804826 3.828916 5.356298 4.620134 2.730676 12 H 2.159282 5.551504 4.308337 4.984545 4.622648 13 H 1.088409 5.927895 2.485468 4.308561 5.354020 14 S 4.918551 2.483747 5.580296 4.070113 1.899940 15 H 4.092066 4.925510 5.923595 5.547713 3.829786 16 H 4.572438 3.777224 5.982072 4.934520 2.726041 17 H 4.890778 1.751162 5.469993 3.593557 1.103194 18 O 4.439770 3.636409 5.724756 4.772182 2.660605 19 O 6.326306 2.889268 6.845321 5.020858 2.661302 11 12 13 14 15 11 C 0.000000 12 H 2.792516 0.000000 13 H 4.688480 2.487828 0.000000 14 S 2.738758 4.882104 5.901624 0.000000 15 H 1.106544 2.511059 4.788943 3.591321 0.000000 16 H 1.103829 3.616302 5.496882 3.064614 1.802646 17 H 2.721709 4.927620 5.969908 2.488895 3.797224 18 O 1.446927 3.717030 5.326077 1.676292 2.002909 19 O 3.800902 6.236258 7.332226 1.454634 4.621056 16 17 18 19 16 H 0.000000 17 H 2.271206 0.000000 18 O 2.094447 2.925720 0.000000 19 O 3.786647 2.879224 2.745121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872473 0.7290488 0.6071013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8356985842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680065546951E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702501 0.000107562 0.002693421 2 6 -0.000791564 -0.000597356 -0.000243401 3 6 -0.002637091 -0.000758275 -0.006450823 4 6 -0.002947450 -0.000532406 -0.005231023 5 6 -0.001156243 -0.000016049 0.000600749 6 6 0.000194958 -0.000045262 0.002799438 7 1 -0.000137584 -0.000218728 -0.000597347 8 1 0.000181320 0.000023239 0.000454277 9 1 0.000051635 -0.000047802 0.000147157 10 6 -0.002641031 -0.001488944 -0.005681330 11 6 -0.001183295 0.001511801 -0.002293028 12 1 -0.000017994 -0.000002582 0.000259282 13 1 0.000099382 0.000036706 0.000429636 14 16 0.012322107 -0.010185680 0.006800217 15 1 0.000057925 0.000108655 -0.000178226 16 1 0.000257987 0.000214153 -0.000038507 17 1 0.000123693 -0.000548541 -0.000180644 18 8 -0.004903450 0.004974615 0.002728170 19 8 0.002424194 0.007464894 0.003981981 ------------------------------------------------------------------- Cartesian Forces: Max 0.012322107 RMS 0.003220675 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492680 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57294 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786534 -1.115646 -0.409442 2 6 0 1.590330 -1.546192 0.168790 3 6 0 0.625111 -0.605042 0.558490 4 6 0 0.908559 0.771803 0.433929 5 6 0 2.134312 1.196624 -0.092078 6 6 0 3.060272 0.251560 -0.541601 7 1 0 -0.945096 -2.066474 0.939321 8 1 0 3.508147 -1.849086 -0.767910 9 1 0 1.390338 -2.610013 0.278962 10 6 0 -0.768797 -0.981052 0.890496 11 6 0 -0.259253 1.696621 0.630207 12 1 0 2.347244 2.260000 -0.191915 13 1 0 3.990229 0.577629 -1.003838 14 16 0 -1.824423 -0.251116 -0.484326 15 1 0 -0.046035 2.751720 0.372545 16 1 0 -0.697307 1.651348 1.642697 17 1 0 -1.106988 -0.591212 1.866619 18 8 0 -1.254412 1.327834 -0.348888 19 8 0 -3.190802 -0.585117 -0.110109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422675 1.403309 0.000000 4 C 2.792942 2.430681 1.411227 0.000000 5 C 2.423366 2.808381 2.438632 1.399866 0.000000 6 C 1.400589 2.428435 2.806060 2.419128 1.397361 7 H 4.080232 2.700518 2.178616 3.427430 4.603731 8 H 1.089569 2.155731 3.408647 3.882182 3.408888 9 H 2.157868 1.088049 2.164167 3.419475 3.896364 10 C 3.787919 2.530952 1.481415 2.468700 3.759756 11 C 4.273936 3.761608 2.466758 1.502531 2.549676 12 H 3.411052 3.897451 3.425976 2.162458 1.089072 13 H 2.160872 3.412504 3.894046 3.406106 2.158445 14 S 4.691902 3.710030 2.685694 3.059207 4.233367 15 H 4.857105 4.603396 3.428245 2.198884 2.718109 16 H 4.899456 4.198803 2.831182 2.193975 3.351759 17 H 4.540373 3.327181 2.170613 2.823622 4.187944 18 O 4.722658 4.076834 2.844636 2.366520 3.400973 19 O 6.008295 4.884739 3.874096 4.352238 5.615315 6 7 8 9 10 6 C 0.000000 7 H 4.858949 0.000000 8 H 2.159751 4.774230 0.000000 9 H 3.413298 2.487120 2.481948 0.000000 10 C 4.269895 1.100729 4.668623 2.772968 0.000000 11 C 3.805336 3.837553 5.359111 4.625108 2.738123 12 H 2.159750 5.553159 4.308603 4.985421 4.624472 13 H 1.088486 5.926599 2.485359 4.308836 5.354093 14 S 4.910826 2.468909 5.574068 4.059766 1.880768 15 H 4.090918 4.934018 5.924548 5.551586 3.837218 16 H 4.566176 3.791877 5.979123 4.937331 2.738695 17 H 4.886291 1.749996 5.460995 3.582297 1.104158 18 O 4.451068 3.643691 5.740241 4.784929 2.665117 19 O 6.321562 2.887718 6.848813 5.023786 2.650299 11 12 13 14 15 11 C 0.000000 12 H 2.790538 0.000000 13 H 4.688319 2.487768 0.000000 14 S 2.735987 4.877911 5.896345 0.000000 15 H 1.106836 2.507626 4.786703 3.593593 0.000000 16 H 1.104118 3.606320 5.489081 3.068222 1.802293 17 H 2.735242 4.929370 5.965511 2.481395 3.812227 18 O 1.443944 3.723640 5.338354 1.684143 2.002021 19 O 3.787926 6.226663 7.329252 1.455537 4.610531 16 17 18 19 16 H 0.000000 17 H 2.290645 0.000000 18 O 2.093188 2.934782 0.000000 19 O 3.780426 2.872242 2.732399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918918 0.7313934 0.6075473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608288480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000212 -0.000132 0.000111 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693703389890E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000897758 -0.000014026 0.002516719 2 6 -0.000512866 -0.000561005 -0.000665872 3 6 -0.001749678 -0.000647951 -0.005048791 4 6 -0.002451859 -0.000381447 -0.004409643 5 6 -0.000962165 -0.000049926 0.000185081 6 6 0.000419503 -0.000039267 0.002698740 7 1 0.000013842 -0.000250145 -0.000388747 8 1 0.000203990 0.000025145 0.000454558 9 1 0.000026768 -0.000042073 0.000059852 10 6 -0.000867077 -0.002328877 -0.003234510 11 6 -0.000967301 0.001189202 -0.001981775 12 1 -0.000021530 -0.000007971 0.000174087 13 1 0.000129079 0.000022828 0.000449098 14 16 0.008737502 -0.007403172 0.003280179 15 1 0.000017634 0.000074795 -0.000199568 16 1 0.000211980 0.000177413 -0.000048344 17 1 0.000140327 -0.000481086 -0.000098192 18 8 -0.005300914 0.003583115 0.002499179 19 8 0.002035007 0.007134449 0.003757949 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737502 RMS 0.002490104 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003271355 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84122 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789515 -1.115724 -0.402587 2 6 0 1.589345 -1.547766 0.166535 3 6 0 0.621167 -0.606807 0.545936 4 6 0 0.902189 0.770743 0.422360 5 6 0 2.131784 1.196465 -0.092047 6 6 0 3.061838 0.251439 -0.534014 7 1 0 -0.943125 -2.074882 0.928363 8 1 0 3.515736 -1.848474 -0.753118 9 1 0 1.391106 -2.611597 0.279557 10 6 0 -0.769800 -0.988024 0.883192 11 6 0 -0.261926 1.699366 0.624753 12 1 0 2.346366 2.259906 -0.187627 13 1 0 3.995324 0.578459 -0.988594 14 16 0 -1.816514 -0.257882 -0.481991 15 1 0 -0.046117 2.753766 0.365305 16 1 0 -0.690937 1.656791 1.641537 17 1 0 -1.102439 -0.606007 1.864904 18 8 0 -1.265790 1.334287 -0.343713 19 8 0 -3.187112 -0.570299 -0.102321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420832 1.402398 0.000000 4 C 2.793080 2.431690 1.411343 0.000000 5 C 2.423894 2.809254 2.437371 1.399198 0.000000 6 C 1.400203 2.428198 2.803526 2.418349 1.397644 7 H 4.077256 2.696598 2.179107 3.429112 4.604130 8 H 1.089583 2.155729 3.407023 3.882354 3.409397 9 H 2.158356 1.088029 2.164012 3.420476 3.897182 10 C 3.786589 2.528334 1.481167 2.470056 3.760621 11 C 4.276850 3.765772 2.470728 1.502820 2.548835 12 H 3.411373 3.898318 3.425270 2.162253 1.089077 13 H 2.160471 3.412314 3.891603 3.405180 2.158359 14 S 4.685904 3.699225 2.668458 3.044219 4.225664 15 H 4.858335 4.606238 3.430940 2.198845 2.716176 16 H 4.896817 4.200536 2.836517 2.193062 3.344393 17 H 4.533060 3.319198 2.170368 2.827527 4.187930 18 O 4.738303 4.088812 2.849549 2.367400 3.409668 19 O 6.008970 4.882855 3.863232 4.335444 5.604660 6 7 8 9 10 6 C 0.000000 7 H 4.856959 0.000000 8 H 2.159552 4.770753 0.000000 9 H 3.413242 2.481461 2.482504 0.000000 10 C 4.269215 1.101518 4.667301 2.769454 0.000000 11 C 3.806132 3.847228 5.362502 4.629911 2.747142 12 H 2.160052 5.554870 4.308828 4.986213 4.626683 13 H 1.088568 5.924798 2.485047 4.308899 5.353864 14 S 4.905144 2.460365 5.571030 4.050772 1.868808 15 H 4.090208 4.943430 5.926068 5.555185 3.846156 16 H 4.559753 3.807571 5.976399 4.940549 2.752518 17 H 4.881724 1.749310 5.452092 3.571203 1.104693 18 O 4.465103 3.653043 5.758521 4.797662 2.672907 19 O 6.317515 2.891636 6.854593 5.027208 2.643696 11 12 13 14 15 11 C 0.000000 12 H 2.788791 0.000000 13 H 4.688657 2.487544 0.000000 14 S 2.733577 4.873959 5.893520 0.000000 15 H 1.107089 2.504717 4.785212 3.594752 0.000000 16 H 1.104406 3.596498 5.481006 3.072827 1.802197 17 H 2.749396 4.931592 5.960923 2.477703 3.827883 18 O 1.441857 3.732131 5.354108 1.690390 2.001307 19 O 3.773159 6.215844 7.327518 1.456123 4.597165 16 17 18 19 16 H 0.000000 17 H 2.310732 0.000000 18 O 2.091813 2.944387 0.000000 19 O 3.772514 2.866551 2.716099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959219 0.7332129 0.6077224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418480194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704809208830E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001134355 -0.000058381 0.002265436 2 6 -0.000160094 -0.000500721 -0.000870555 3 6 -0.001013282 -0.000612054 -0.003781133 4 6 -0.001966972 -0.000342088 -0.003679699 5 6 -0.000808784 -0.000091623 -0.000133406 6 6 0.000648093 -0.000007892 0.002574603 7 1 0.000081502 -0.000233061 -0.000268451 8 1 0.000210988 0.000029460 0.000418159 9 1 0.000020208 -0.000039989 -0.000018801 10 6 0.000027163 -0.002431216 -0.001968248 11 6 -0.000907367 0.000746666 -0.001822156 12 1 -0.000037308 -0.000009670 0.000083952 13 1 0.000142601 0.000023339 0.000448046 14 16 0.005933249 -0.005299793 0.001355103 15 1 -0.000018169 0.000036640 -0.000212592 16 1 0.000178010 0.000137583 -0.000059193 17 1 0.000137591 -0.000399662 -0.000059339 18 8 -0.005153858 0.002444269 0.002321874 19 8 0.001552072 0.006608192 0.003406398 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608192 RMS 0.001984597 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003179951 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10982 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793833 -1.115849 -0.395237 2 6 0 1.589340 -1.549428 0.163478 3 6 0 0.618583 -0.608877 0.534676 4 6 0 0.896149 0.769487 0.410833 5 6 0 2.129249 1.196156 -0.092915 6 6 0 3.064445 0.251462 -0.525416 7 1 0 -0.939314 -2.083896 0.918777 8 1 0 3.525059 -1.847632 -0.737287 9 1 0 1.392088 -2.613319 0.277640 10 6 0 -0.768972 -0.995962 0.877405 11 6 0 -0.264864 1.701209 0.618756 12 1 0 2.344588 2.259695 -0.185855 13 1 0 4.001987 0.579681 -0.970886 14 16 0 -1.810208 -0.263698 -0.480908 15 1 0 -0.047289 2.754802 0.356454 16 1 0 -0.684527 1.661704 1.639884 17 1 0 -1.097322 -0.620541 1.863426 18 8 0 -1.278588 1.339441 -0.338063 19 8 0 -3.184006 -0.554105 -0.093962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419395 1.401710 0.000000 4 C 2.793823 2.432913 1.411477 0.000000 5 C 2.424549 2.809888 2.436006 1.398694 0.000000 6 C 1.399898 2.427697 2.801110 2.417937 1.397890 7 H 4.074327 2.692625 2.179509 3.430558 4.604166 8 H 1.089585 2.155762 3.405878 3.883125 3.410007 9 H 2.158720 1.088029 2.163831 3.421560 3.897797 10 C 3.785178 2.525401 1.480746 2.471260 3.761195 11 C 4.280143 3.769879 2.474681 1.503092 2.548201 12 H 3.411738 3.898954 3.424465 2.162113 1.089092 13 H 2.160052 3.411854 3.889320 3.404615 2.158245 14 S 4.683023 3.691242 2.655106 3.031014 4.219128 15 H 4.859934 4.608925 3.433582 2.198751 2.714521 16 H 4.894436 4.202572 2.841675 2.192066 3.337164 17 H 4.526365 3.312220 2.170263 2.831277 4.187889 18 O 4.755663 4.101477 2.856024 2.369635 3.419646 19 O 6.011730 4.882805 3.854592 4.319072 5.594113 6 7 8 9 10 6 C 0.000000 7 H 4.854862 0.000000 8 H 2.159456 4.767494 0.000000 9 H 3.413011 2.475234 2.483126 0.000000 10 C 4.268379 1.101967 4.665970 2.765094 0.000000 11 C 3.807255 3.856412 5.366250 4.634328 2.756039 12 H 2.160207 5.556169 4.309028 4.986817 4.628615 13 H 1.088649 5.923000 2.484729 4.308786 5.353585 14 S 4.902001 2.455748 5.571324 4.043615 1.861558 15 H 4.089902 4.952264 5.927929 5.558304 3.854925 16 H 4.553251 3.822883 5.973859 4.944073 2.766169 17 H 4.877218 1.748924 5.443883 3.561326 1.104985 18 O 4.481153 3.662512 5.778567 4.809981 2.681637 19 O 6.314922 2.899059 6.862845 5.031808 2.640300 11 12 13 14 15 11 C 0.000000 12 H 2.787211 0.000000 13 H 4.689435 2.487105 0.000000 14 S 2.730972 4.870000 5.893470 0.000000 15 H 1.107339 2.502061 4.784310 3.594497 0.000000 16 H 1.104708 3.586984 5.472687 3.077676 1.802256 17 H 2.762736 4.933767 5.956241 2.476176 3.842717 18 O 1.440144 3.741315 5.372352 1.695017 2.000424 19 O 3.757100 6.204134 7.327549 1.456497 4.581565 16 17 18 19 16 H 0.000000 17 H 2.330024 0.000000 18 O 2.090224 2.953124 0.000000 19 O 3.763433 2.861824 2.697355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003752 0.7344011 0.6075845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901941776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714075907460E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321764 -0.000035962 0.002020833 2 6 0.000174830 -0.000430724 -0.000896111 3 6 -0.000505373 -0.000609225 -0.002844061 4 6 -0.001524010 -0.000365252 -0.003050431 5 6 -0.000660145 -0.000127406 -0.000348051 6 6 0.000834881 0.000056062 0.002409089 7 1 0.000095721 -0.000196640 -0.000207791 8 1 0.000208367 0.000034967 0.000369631 9 1 0.000029393 -0.000037926 -0.000067841 10 6 0.000369265 -0.002157345 -0.001440451 11 6 -0.000813470 0.000363359 -0.001663335 12 1 -0.000052539 -0.000008868 0.000010942 13 1 0.000143684 0.000030334 0.000429079 14 16 0.003766581 -0.003810546 0.000509574 15 1 -0.000036221 0.000005174 -0.000207363 16 1 0.000152025 0.000099731 -0.000066759 17 1 0.000122919 -0.000320976 -0.000050048 18 8 -0.004674246 0.001578756 0.002081101 19 8 0.001046574 0.005932489 0.003011993 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932489 RMS 0.001614201 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003651045 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37867 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799569 -1.115827 -0.387419 2 6 0 1.590546 -1.551108 0.160004 3 6 0 0.617172 -0.611335 0.524419 4 6 0 0.890665 0.767873 0.399478 5 6 0 2.126834 1.195710 -0.094594 6 6 0 3.068179 0.251776 -0.515976 7 1 0 -0.934795 -2.092784 0.909476 8 1 0 3.535980 -1.846403 -0.720797 9 1 0 1.393887 -2.615165 0.273776 10 6 0 -0.767208 -1.004023 0.871913 11 6 0 -0.267833 1.702049 0.612333 12 1 0 2.341850 2.259424 -0.186615 13 1 0 4.010031 0.581545 -0.951270 14 16 0 -1.805673 -0.268668 -0.480442 15 1 0 -0.049125 2.754786 0.346537 16 1 0 -0.678007 1.665827 1.637770 17 1 0 -1.091939 -0.634389 1.861534 18 8 0 -1.291982 1.343305 -0.332192 19 8 0 -3.181853 -0.537106 -0.085214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418433 1.401224 0.000000 4 C 2.794897 2.434103 1.411603 0.000000 5 C 2.425185 2.810238 2.434680 1.398308 0.000000 6 C 1.399649 2.427085 2.799074 2.417846 1.398107 7 H 4.072082 2.689324 2.179808 3.431583 4.603902 8 H 1.089579 2.155857 3.405201 3.884217 3.410612 9 H 2.158966 1.088042 2.163664 3.422569 3.898163 10 C 3.784220 2.522920 1.480360 2.472116 3.761441 11 C 4.283560 3.773752 2.478448 1.503366 2.547657 12 H 3.412060 3.899328 3.423644 2.161982 1.089123 13 H 2.159680 3.411312 3.887429 3.404362 2.158129 14 S 4.683437 3.686343 2.645249 3.019754 4.214011 15 H 4.861625 4.611295 3.436038 2.198597 2.712953 16 H 4.892089 4.204616 2.846490 2.190986 3.330049 17 H 4.520333 3.306252 2.170132 2.834549 4.187625 18 O 4.774010 4.114468 2.863436 2.372849 3.430239 19 O 6.016948 4.885092 3.848344 4.303871 5.584344 6 7 8 9 10 6 C 0.000000 7 H 4.853110 0.000000 8 H 2.159432 4.765114 0.000000 9 H 3.412669 2.469768 2.483693 0.000000 10 C 4.267724 1.102224 4.665164 2.761137 0.000000 11 C 3.808589 3.864439 5.370078 4.638347 2.763979 12 H 2.160251 5.556936 4.309189 4.987205 4.629991 13 H 1.088721 5.921631 2.484507 4.308585 5.353507 14 S 4.901689 2.453100 5.574968 4.038820 1.856884 15 H 4.089813 4.959863 5.929850 5.560930 3.862681 16 H 4.546655 3.837123 5.971288 4.947738 2.778956 17 H 4.872825 1.748721 5.436455 3.552996 1.105183 18 O 4.498468 3.670971 5.799523 4.821884 2.689833 19 O 6.314332 2.908403 6.873681 5.038312 2.639055 11 12 13 14 15 11 C 0.000000 12 H 2.785576 0.000000 13 H 4.690469 2.486524 0.000000 14 S 2.728155 4.866162 5.896350 0.000000 15 H 1.107581 2.499280 4.783725 3.593135 0.000000 16 H 1.105023 3.577747 5.464109 3.082325 1.802389 17 H 2.774635 4.935583 5.951509 2.475484 3.856058 18 O 1.438647 3.750361 5.392112 1.698326 1.999411 19 O 3.740575 6.192105 7.329708 1.456755 4.564750 16 17 18 19 16 H 0.000000 17 H 2.347851 0.000000 18 O 2.088477 2.960359 0.000000 19 O 3.753777 2.857802 2.677416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058920 0.7349217 0.6071017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134763065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721879351847E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001428721 0.000023103 0.001819698 2 6 0.000439133 -0.000356552 -0.000812706 3 6 -0.000192808 -0.000606295 -0.002231610 4 6 -0.001138889 -0.000399238 -0.002533257 5 6 -0.000502845 -0.000143619 -0.000460663 6 6 0.000952233 0.000133500 0.002200453 7 1 0.000087206 -0.000159430 -0.000178168 8 1 0.000200366 0.000040646 0.000326330 9 1 0.000045982 -0.000033699 -0.000086285 10 6 0.000447220 -0.001795505 -0.001249556 11 6 -0.000666727 0.000086753 -0.001483289 12 1 -0.000059495 -0.000007877 -0.000035089 13 1 0.000135616 0.000037826 0.000396436 14 16 0.002044584 -0.002735130 0.000211829 15 1 -0.000039281 -0.000016365 -0.000188865 16 1 0.000132359 0.000067517 -0.000070015 17 1 0.000107614 -0.000256645 -0.000052581 18 8 -0.003991863 0.000961477 0.001787827 19 8 0.000570874 0.005159532 0.002639510 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159532 RMS 0.001322595 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004431268 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64762 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806702 -1.115499 -0.379013 2 6 0 1.593037 -1.552747 0.156436 3 6 0 0.616650 -0.614190 0.514612 4 6 0 0.885876 0.765838 0.388264 5 6 0 2.124714 1.195184 -0.096893 6 6 0 3.073018 0.252496 -0.505883 7 1 0 -0.930159 -2.101323 0.899639 8 1 0 3.548459 -1.844669 -0.703475 9 1 0 1.396962 -2.617077 0.268823 10 6 0 -0.765038 -1.011900 0.865967 11 6 0 -0.270544 1.701959 0.605630 12 1 0 2.338417 2.259167 -0.189370 13 1 0 4.019223 0.584156 -0.930307 14 16 0 -1.803102 -0.272851 -0.480182 15 1 0 -0.051156 2.753837 0.336073 16 1 0 -0.671249 1.669041 1.635253 17 1 0 -1.086315 -0.647645 1.858902 18 8 0 -1.305202 1.346003 -0.326373 19 8 0 -3.180928 -0.519865 -0.076092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417893 1.400897 0.000000 4 C 2.796018 2.435089 1.411710 0.000000 5 C 2.425687 2.810335 2.433523 1.398011 0.000000 6 C 1.399439 2.426502 2.797552 2.417976 1.398290 7 H 4.070740 2.686969 2.180006 3.432215 4.603508 8 H 1.089572 2.156001 3.404896 3.885355 3.411114 9 H 2.159119 1.088060 2.163528 3.423388 3.898295 10 C 3.783919 2.521204 1.480096 2.472665 3.761514 11 C 4.286844 3.777276 2.481923 1.503621 2.547080 12 H 3.412276 3.899470 3.422902 2.161844 1.089165 13 H 2.159389 3.410828 3.886043 3.404336 2.158031 14 S 4.687279 3.684721 2.638432 3.010594 4.210674 15 H 4.863174 4.613275 3.438233 2.198384 2.711322 16 H 4.889487 4.206401 2.850906 2.189840 3.322993 17 H 4.514724 3.300989 2.169867 2.837296 4.187106 18 O 4.792652 4.127425 2.871084 2.376577 3.440891 19 O 6.024804 4.889954 3.844402 4.290403 5.575990 6 7 8 9 10 6 C 0.000000 7 H 4.851945 0.000000 8 H 2.159441 4.763807 0.000000 9 H 3.412298 2.465648 2.484133 0.000000 10 C 4.267475 1.102379 4.665073 2.758155 0.000000 11 C 3.809961 3.871238 5.373742 4.641991 2.770799 12 H 2.160220 5.557284 4.309289 4.987388 4.630881 13 H 1.088779 5.920885 2.484404 4.308371 5.353798 14 S 4.904405 2.451375 5.582085 4.036930 1.853614 15 H 4.089750 4.966168 5.931622 5.563118 3.869262 16 H 4.539890 3.850170 5.968395 4.951306 2.790706 17 H 4.868522 1.748642 5.429527 3.545938 1.105359 18 O 4.516280 3.678018 5.820705 4.833420 2.696880 19 O 6.316098 2.918736 6.887188 5.047211 2.639337 11 12 13 14 15 11 C 0.000000 12 H 2.783735 0.000000 13 H 4.691555 2.485912 0.000000 14 S 2.725362 4.862908 5.902249 0.000000 15 H 1.107809 2.496167 4.783223 3.591160 0.000000 16 H 1.105338 3.568696 5.455237 3.086601 1.802545 17 H 2.785105 4.936979 5.946725 2.474988 3.867899 18 O 1.437307 3.758803 5.412453 1.700662 1.998364 19 O 3.724458 6.180537 7.334216 1.456952 4.547800 16 17 18 19 16 H 0.000000 17 H 2.364177 0.000000 18 O 2.086679 2.966138 0.000000 19 O 3.744129 2.854459 2.657528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127013 0.7347657 0.6062462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142298158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 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) = -0.728461992822E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001458593 0.000088624 0.001663044 2 6 0.000619533 -0.000281931 -0.000680641 3 6 -0.000016352 -0.000586931 -0.001850191 4 6 -0.000815669 -0.000416201 -0.002118432 5 6 -0.000340852 -0.000139809 -0.000487588 6 6 0.000998930 0.000203642 0.001964319 7 1 0.000072840 -0.000128173 -0.000164760 8 1 0.000188391 0.000045858 0.000293385 9 1 0.000062357 -0.000027895 -0.000083759 10 6 0.000420248 -0.001470661 -0.001191005 11 6 -0.000493042 -0.000090429 -0.001292973 12 1 -0.000057070 -0.000007436 -0.000055782 13 1 0.000121779 0.000042980 0.000355164 14 16 0.000667071 -0.001914821 0.000150200 15 1 -0.000033874 -0.000028632 -0.000163912 16 1 0.000116871 0.000041651 -0.000069612 17 1 0.000095391 -0.000209893 -0.000058156 18 8 -0.003226331 0.000538514 0.001463785 19 8 0.000161185 0.004341541 0.002326910 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341541 RMS 0.001088849 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005373689 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91656 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815128 -1.114774 -0.369884 2 6 0 1.596771 -1.554281 0.153018 3 6 0 0.616762 -0.617379 0.504771 4 6 0 0.881882 0.763412 0.377149 5 6 0 2.123085 1.194656 -0.099558 6 6 0 3.078863 0.253671 -0.495339 7 1 0 -0.925645 -2.109531 0.888573 8 1 0 3.562423 -1.842383 -0.684992 9 1 0 1.401533 -2.618975 0.263568 10 6 0 -0.762744 -1.019548 0.859109 11 6 0 -0.272741 1.701077 0.598787 12 1 0 2.334725 2.258985 -0.193342 13 1 0 4.029300 0.587489 -0.908571 14 16 0 -1.802690 -0.276221 -0.479900 15 1 0 -0.053010 2.752144 0.325514 16 1 0 -0.664197 1.671278 1.632379 17 1 0 -1.080402 -0.660682 1.855367 18 8 0 -1.317554 1.347690 -0.320928 19 8 0 -3.181401 -0.503002 -0.066484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417692 1.400690 0.000000 4 C 2.796977 2.435775 1.411793 0.000000 5 C 2.425998 2.810241 2.432631 1.397786 0.000000 6 C 1.399263 2.426036 2.796585 2.418221 1.398430 7 H 4.070213 2.685503 2.180101 3.432566 4.603130 8 H 1.089568 2.156166 3.404863 3.886336 3.411456 9 H 2.159197 1.088077 2.163431 3.423956 3.898240 10 C 3.784264 2.520281 1.479977 2.473060 3.761615 11 C 4.289787 3.780362 2.485013 1.503827 2.546396 12 H 3.412361 3.899428 3.422313 2.161701 1.089212 13 H 2.159189 3.410476 3.885185 3.404448 2.157964 14 S 4.694626 3.686510 2.634334 3.003714 4.209495 15 H 4.864447 4.614848 3.440118 2.198123 2.709584 16 H 4.886394 4.207697 2.854874 2.188649 3.315979 17 H 4.509223 3.296023 2.169413 2.839671 4.186448 18 O 4.810944 4.139969 2.878341 2.380380 3.451147 19 O 6.035285 4.897376 3.842584 4.279122 5.569624 6 7 8 9 10 6 C 0.000000 7 H 4.851393 0.000000 8 H 2.159454 4.763426 0.000000 9 H 3.411959 2.462909 2.484413 0.000000 10 C 4.267734 1.102483 4.665659 2.756253 0.000000 11 C 3.811213 3.876983 5.377051 4.645257 2.776629 12 H 2.160145 5.557381 4.309313 4.987394 4.631494 13 H 1.088819 5.920737 2.484399 4.308188 5.354526 14 S 4.910253 2.450093 5.592796 4.038352 1.851207 15 H 4.089596 4.971359 5.933140 5.564930 3.874803 16 H 4.532912 3.862139 5.964926 4.954509 2.801464 17 H 4.864293 1.748658 5.422699 3.539596 1.105541 18 O 4.533847 3.683594 5.841513 4.844532 2.702612 19 O 6.320393 2.929421 6.903307 5.058612 2.640728 11 12 13 14 15 11 C 0.000000 12 H 2.781655 0.000000 13 H 4.692522 2.485365 0.000000 14 S 2.722869 4.860821 5.911165 0.000000 15 H 1.108017 2.492728 4.782672 3.589020 0.000000 16 H 1.105639 3.559801 5.446094 3.090411 1.802697 17 H 2.794497 4.938092 5.941914 2.474466 3.878578 18 O 1.436102 3.766414 5.432502 1.702268 1.997360 19 O 3.709562 6.170276 7.341151 1.457115 4.531718 16 17 18 19 16 H 0.000000 17 H 2.379283 0.000000 18 O 2.084944 2.970868 0.000000 19 O 3.734962 2.851766 2.638888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207725 0.7339465 0.6050028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926318963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734028887499E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001425472 0.000140669 0.001535667 2 6 0.000722025 -0.000211097 -0.000540115 3 6 0.000076735 -0.000547972 -0.001604996 4 6 -0.000553029 -0.000408372 -0.001781871 5 6 -0.000186765 -0.000124013 -0.000453158 6 6 0.000990547 0.000252770 0.001725102 7 1 0.000059194 -0.000103330 -0.000161080 8 1 0.000172670 0.000049919 0.000268464 9 1 0.000073932 -0.000021702 -0.000071085 10 6 0.000359848 -0.001210784 -0.001183550 11 6 -0.000324302 -0.000191756 -0.001109547 12 1 -0.000048024 -0.000007196 -0.000058591 13 1 0.000105831 0.000045048 0.000310707 14 16 -0.000397746 -0.001264817 0.000170527 15 1 -0.000025365 -0.000033722 -0.000137710 16 1 0.000103041 0.000021656 -0.000066608 17 1 0.000085546 -0.000178860 -0.000064394 18 8 -0.002480666 0.000261337 0.001127778 19 8 -0.000158944 0.003532224 0.002094458 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532224 RMS 0.000907704 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006386076 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18545 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824624 -1.113645 -0.360001 2 6 0 1.601594 -1.555652 0.149919 3 6 0 0.617318 -0.620773 0.494629 4 6 0 0.878752 0.760701 0.366193 5 6 0 2.122120 1.194186 -0.102299 6 6 0 3.085548 0.255274 -0.484548 7 1 0 -0.921334 -2.117467 0.875683 8 1 0 3.577616 -1.839592 -0.665221 9 1 0 1.407537 -2.620772 0.258569 10 6 0 -0.760479 -1.026977 0.851053 11 6 0 -0.274274 1.699569 0.591932 12 1 0 2.331232 2.258912 -0.197749 13 1 0 4.039966 0.591411 -0.886634 14 16 0 -1.804524 -0.278700 -0.479499 15 1 0 -0.054456 2.749920 0.315248 16 1 0 -0.656963 1.672508 1.629168 17 1 0 -1.074243 -0.673924 1.850831 18 8 0 -1.328480 1.348536 -0.316226 19 8 0 -3.183274 -0.487184 -0.056188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417750 1.400580 0.000000 4 C 2.797668 2.436137 1.411847 0.000000 5 C 2.426109 2.810013 2.432042 1.397626 0.000000 6 C 1.399118 2.425721 2.796141 2.418505 1.398522 7 H 4.070231 2.684686 2.180080 3.432746 4.602838 8 H 1.089567 2.156325 3.405017 3.887056 3.411622 9 H 2.159213 1.088092 2.163370 3.424260 3.898046 10 C 3.785119 2.520015 1.479988 2.473451 3.761891 11 C 4.292262 3.782951 2.487647 1.503961 2.545598 12 H 3.412316 3.899249 3.421911 2.161566 1.089256 13 H 2.159077 3.410275 3.884816 3.404631 2.157928 14 S 4.705360 3.691668 2.632728 2.999253 4.210725 15 H 4.865407 4.616035 3.441660 2.197832 2.707791 16 H 4.882713 4.208357 2.858340 2.187446 3.309089 17 H 4.503587 3.290995 2.168752 2.841916 4.185844 18 O 4.828304 4.151738 2.884751 2.383929 3.460668 19 O 6.048107 4.907043 3.842622 4.270325 5.565639 6 7 8 9 10 6 C 0.000000 7 H 4.851313 0.000000 8 H 2.159453 4.763628 0.000000 9 H 3.411684 2.461257 2.484527 0.000000 10 C 4.268480 1.102566 4.666744 2.755271 0.000000 11 C 3.812243 3.881877 5.379884 4.648114 2.781653 12 H 2.160049 5.557350 4.309262 4.987260 4.632033 13 H 1.088841 5.921004 2.484465 4.308050 5.355652 14 S 4.919141 2.449002 5.606987 4.043189 1.849410 15 H 4.089322 4.975643 5.934382 5.566414 3.879498 16 H 4.525786 3.873183 5.960766 4.957111 2.811298 17 H 4.860171 1.748746 5.415634 3.533376 1.105735 18 O 4.550516 3.687763 5.861377 4.855058 2.707069 19 O 6.327153 2.939826 6.921674 5.072161 2.642801 11 12 13 14 15 11 C 0.000000 12 H 2.779410 0.000000 13 H 4.693276 2.484934 0.000000 14 S 2.720878 4.860384 5.922914 0.000000 15 H 1.108202 2.489128 4.782047 3.587046 0.000000 16 H 1.105912 3.551169 5.436835 3.093636 1.802836 17 H 2.803256 4.939177 5.937164 2.473854 3.888533 18 O 1.435035 3.773104 5.451497 1.703283 1.996440 19 O 3.696516 6.162050 7.350388 1.457262 4.517334 16 17 18 19 16 H 0.000000 17 H 2.393533 0.000000 18 O 2.083374 2.975082 0.000000 19 O 3.726518 2.849492 2.622546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298966 0.7325167 0.6033875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491865926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738778913155E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345725 0.000170898 0.001420753 2 6 0.000759884 -0.000148662 -0.000414939 3 6 0.000123217 -0.000494251 -0.001429828 4 6 -0.000348774 -0.000379548 -0.001502060 5 6 -0.000054150 -0.000104432 -0.000381678 6 6 0.000946563 0.000276127 0.001506208 7 1 0.000048098 -0.000083315 -0.000162861 8 1 0.000153990 0.000052200 0.000247289 9 1 0.000079114 -0.000015932 -0.000056171 10 6 0.000295664 -0.001009820 -0.001193476 11 6 -0.000184333 -0.000240766 -0.000947030 12 1 -0.000036077 -0.000006738 -0.000051411 13 1 0.000090852 0.000044363 0.000268151 14 16 -0.001162375 -0.000751035 0.000198155 15 1 -0.000017001 -0.000033916 -0.000113545 16 1 0.000089060 0.000006858 -0.000061858 17 1 0.000076636 -0.000159469 -0.000071014 18 8 -0.001828885 0.000091658 0.000798408 19 8 -0.000377207 0.002785780 0.001946908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785780 RMS 0.000775694 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007337584 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45430 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834838 -1.112184 -0.349501 2 6 0 1.607234 -1.556822 0.147215 3 6 0 0.618179 -0.624210 0.484159 4 6 0 0.876489 0.757857 0.355562 5 6 0 2.121911 1.193809 -0.104823 6 6 0 3.092843 0.257206 -0.473687 7 1 0 -0.917256 -2.125147 0.860603 8 1 0 3.593555 -1.836431 -0.644409 9 1 0 1.414645 -2.622399 0.254106 10 6 0 -0.758333 -1.034175 0.841686 11 6 0 -0.275130 1.697612 0.585172 12 1 0 2.328313 2.258952 -0.201924 13 1 0 4.050915 0.595706 -0.864973 14 16 0 -1.808475 -0.280242 -0.478989 15 1 0 -0.055409 2.747382 0.305580 16 1 0 -0.649838 1.672758 1.625622 17 1 0 -1.068004 -0.687670 1.845250 18 8 0 -1.337640 1.348739 -0.312633 19 8 0 -3.186339 -0.472985 -0.044973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417992 1.400545 0.000000 4 C 2.798088 2.436213 1.411868 0.000000 5 C 2.426053 2.809694 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796127 2.418787 1.398568 7 H 4.070461 2.684207 2.179927 3.432827 4.602613 8 H 1.089567 2.156460 3.405291 3.887508 3.411633 9 H 2.159176 1.088105 2.163341 3.424330 3.897755 10 C 3.786277 2.520190 1.480096 2.473932 3.762393 11 C 4.294236 3.785028 2.489792 1.504023 2.544743 12 H 3.412170 3.898972 3.421680 2.161451 1.089294 13 H 2.159037 3.410201 3.884846 3.404846 2.157918 14 S 4.719030 3.699845 2.633366 2.997191 4.214351 15 H 4.866097 4.616885 3.442854 2.197531 2.706056 16 H 4.878522 4.208354 2.861270 2.186268 3.302487 17 H 4.497702 3.285673 2.167904 2.844252 4.185487 18 O 4.844283 4.162455 2.890093 2.387047 3.469248 19 O 6.062663 4.918331 3.844113 4.264032 5.564107 6 7 8 9 10 6 C 0.000000 7 H 4.851477 0.000000 8 H 2.159439 4.764015 0.000000 9 H 3.411474 2.460256 2.484497 0.000000 10 C 4.269594 1.102648 4.668086 2.754912 0.000000 11 C 3.813029 3.886087 5.382198 4.650531 2.786027 12 H 2.159942 5.557248 4.309153 4.987018 4.632623 13 H 1.088847 5.921433 2.484576 4.307952 5.357057 14 S 4.930699 2.447949 5.624146 4.051127 1.848079 15 H 4.088975 4.979194 5.935382 5.567608 3.883515 16 H 4.518688 3.883407 5.955991 4.958984 2.820251 17 H 4.856223 1.748884 5.408159 3.526821 1.105939 18 O 4.565804 3.690676 5.879802 4.864793 2.710412 19 O 6.336015 2.949312 6.941561 5.087090 2.645054 11 12 13 14 15 11 C 0.000000 12 H 2.777145 0.000000 13 H 4.693802 2.484629 0.000000 14 S 2.719465 4.861819 5.937062 0.000000 15 H 1.108361 2.485609 4.781401 3.585428 0.000000 16 H 1.106146 3.543011 5.427723 3.096132 1.802962 17 H 2.811764 4.940493 5.932596 2.473131 3.898142 18 O 1.434118 3.778883 5.468881 1.703801 1.995622 19 O 3.685608 6.156257 7.361544 1.457405 4.505149 16 17 18 19 16 H 0.000000 17 H 2.407223 0.000000 18 O 2.082040 2.979282 0.000000 19 O 3.718728 2.847169 2.609215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397356 0.7305847 0.6014615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9864960930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742900068974E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001236364 0.000180684 0.001307807 2 6 0.000749036 -0.000098191 -0.000316988 3 6 0.000144328 -0.000433904 -0.001288548 4 6 -0.000199366 -0.000338471 -0.001266889 5 6 0.000047906 -0.000085597 -0.000292662 6 6 0.000883185 0.000277034 0.001322350 7 1 0.000039668 -0.000066566 -0.000166270 8 1 0.000134196 0.000052312 0.000226760 9 1 0.000078507 -0.000011074 -0.000043430 10 6 0.000238782 -0.000855711 -0.001202165 11 6 -0.000084153 -0.000256326 -0.000813307 12 1 -0.000024239 -0.000005890 -0.000039936 13 1 0.000078408 0.000041742 0.000231148 14 16 -0.001653097 -0.000361114 0.000203730 15 1 -0.000010283 -0.000031272 -0.000093099 16 1 0.000074459 -0.000003465 -0.000056196 17 1 0.000067939 -0.000147264 -0.000077646 18 8 -0.001307389 -0.000004242 0.000493499 19 8 -0.000494252 0.002147315 0.001871843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147315 RMS 0.000684230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008113809 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72317 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845356 -1.110503 -0.338644 2 6 0 1.613353 -1.557782 0.144880 3 6 0 0.619239 -0.627543 0.473492 4 6 0 0.875003 0.755032 0.345448 5 6 0 2.122436 1.193532 -0.106879 6 6 0 3.100483 0.259340 -0.462862 7 1 0 -0.913416 -2.132549 0.843315 8 1 0 3.609653 -1.833064 -0.623085 9 1 0 1.422384 -2.623819 0.250190 10 6 0 -0.756348 -1.041117 0.831081 11 6 0 -0.275433 1.695379 0.578559 12 1 0 2.326174 2.259092 -0.205371 13 1 0 4.061871 0.600154 -0.843856 14 16 0 -1.814191 -0.280892 -0.478439 15 1 0 -0.055917 2.744720 0.296674 16 1 0 -0.643194 1.672140 1.621728 17 1 0 -1.061915 -0.702021 1.838659 18 8 0 -1.344969 1.348492 -0.310419 19 8 0 -3.190204 -0.460703 -0.032648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418349 1.400569 0.000000 4 C 2.798302 2.436082 1.411852 0.000000 5 C 2.425882 2.809319 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796408 2.419057 1.398575 7 H 4.070623 2.683791 2.179642 3.432847 4.602399 8 H 1.089565 2.156563 3.405634 3.887751 3.411534 9 H 2.159096 1.088115 2.163336 3.424227 3.897401 10 C 3.787524 2.520575 1.480253 2.474530 3.763086 11 C 4.295760 3.786640 2.491474 1.504027 2.543905 12 H 3.411961 3.898629 3.421570 2.161364 1.089324 13 H 2.159050 3.410209 3.885147 3.405078 2.157925 14 S 4.734889 3.710395 2.635891 2.997281 4.220073 15 H 4.866596 4.617469 3.443727 2.197237 2.704489 16 H 4.874028 4.207788 2.863691 2.185155 3.296341 17 H 4.491578 3.279981 2.166912 2.846812 4.185491 18 O 4.858629 4.171977 2.894364 2.389693 3.476829 19 O 6.078146 4.930443 3.846540 4.259916 5.564724 6 7 8 9 10 6 C 0.000000 7 H 4.851661 0.000000 8 H 2.159417 4.764260 0.000000 9 H 3.411314 2.459493 2.484361 0.000000 10 C 4.270904 1.102744 4.669448 2.754859 0.000000 11 C 3.813604 3.889749 5.384028 4.652512 2.789884 12 H 2.159829 5.557085 4.309007 4.986701 4.633309 13 H 1.088842 5.921798 2.484711 4.307880 5.358583 14 S 4.944301 2.446847 5.643425 4.061480 1.847111 15 H 4.088627 4.982155 5.936200 5.568549 3.886998 16 H 4.511833 3.892891 5.950828 4.960140 2.828372 17 H 4.852502 1.749048 5.400277 3.519699 1.106151 18 O 4.579468 3.692558 5.896468 4.873579 2.712882 19 O 6.346360 2.957388 6.962044 5.102454 2.646992 11 12 13 14 15 11 C 0.000000 12 H 2.775010 0.000000 13 H 4.694144 2.484428 0.000000 14 S 2.718578 4.865049 5.952972 0.000000 15 H 1.108496 2.482387 4.780811 3.584223 0.000000 16 H 1.106341 3.535527 5.419031 3.097784 1.803078 17 H 2.820271 4.942206 5.928299 2.472289 3.907655 18 O 1.433359 3.783849 5.484385 1.703905 1.994910 19 O 3.676704 6.152849 7.374013 1.457558 4.495213 16 17 18 19 16 H 0.000000 17 H 2.420543 0.000000 18 O 2.080968 2.983833 0.000000 19 O 3.711232 2.844229 2.599084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499118 0.7283039 0.5993232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9095673861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746550349036E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001113231 0.000176774 0.001193949 2 6 0.000706020 -0.000060737 -0.000249230 3 6 0.000150557 -0.000374563 -0.001165946 4 6 -0.000097599 -0.000293870 -0.001070192 5 6 0.000117500 -0.000068813 -0.000199522 6 6 0.000811466 0.000263651 0.001176952 7 1 0.000033478 -0.000052249 -0.000168413 8 1 0.000115342 0.000050334 0.000205787 9 1 0.000073875 -0.000007348 -0.000034529 10 6 0.000192126 -0.000737614 -0.001198755 11 6 -0.000022705 -0.000252313 -0.000709681 12 1 -0.000014238 -0.000004705 -0.000027382 13 1 0.000068487 0.000038125 0.000201249 14 16 -0.001920355 -0.000084772 0.000186959 15 1 -0.000005585 -0.000027457 -0.000076831 16 1 0.000059795 -0.000010120 -0.000050607 17 1 0.000059494 -0.000138712 -0.000083449 18 8 -0.000916143 -0.000056003 0.000225849 19 8 -0.000524747 0.001640392 0.001843791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920355 RMS 0.000620665 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008702325 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99211 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.855807 -1.108709 -0.327721 2 6 0 1.619632 -1.558551 0.142804 3 6 0 0.620410 -0.630680 0.462794 4 6 0 0.874137 0.752335 0.335984 5 6 0 2.123583 1.193353 -0.108287 6 6 0 3.108227 0.261567 -0.452103 7 1 0 -0.909804 -2.139652 0.824097 8 1 0 3.625399 -1.829629 -0.601839 9 1 0 1.430291 -2.625033 0.246639 10 6 0 -0.754532 -1.047792 0.819443 11 6 0 -0.275375 1.693009 0.572089 12 1 0 2.324853 2.259313 -0.207771 13 1 0 4.072634 0.604593 -0.823326 14 16 0 -1.821205 -0.280792 -0.477924 15 1 0 -0.056103 2.742067 0.288531 16 1 0 -0.637357 1.670825 1.617468 17 1 0 -1.056162 -0.716925 1.831173 18 8 0 -1.350612 1.347938 -0.309713 19 8 0 -3.194428 -0.450288 -0.019119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418765 1.400637 0.000000 4 C 2.798393 2.435832 1.411803 0.000000 5 C 2.425653 2.808913 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796851 2.419317 1.398556 7 H 4.070547 2.683261 2.179241 3.432825 4.602141 8 H 1.089559 2.156635 3.406007 3.887865 3.411373 9 H 2.158987 1.088124 2.163348 3.424018 3.897011 10 C 3.788699 2.520986 1.480421 2.475228 3.763903 11 C 4.296927 3.787873 2.492771 1.503992 2.543142 12 H 3.411726 3.898247 3.421527 2.161303 1.089347 13 H 2.159096 3.410252 3.885596 3.405321 2.157943 14 S 4.752100 3.722545 2.639860 2.999111 4.227422 15 H 4.866977 4.617862 3.444338 2.196960 2.703149 16 H 4.869472 4.206840 2.865689 2.184133 3.290745 17 H 4.485289 3.273958 2.165824 2.849626 4.185863 18 O 4.871283 4.180287 2.897693 2.391898 3.483461 19 O 6.093775 4.942635 3.849386 4.257419 5.566934 6 7 8 9 10 6 C 0.000000 7 H 4.851713 0.000000 8 H 2.159396 4.764187 0.000000 9 H 3.411183 2.458678 2.484166 0.000000 10 C 4.272255 1.102855 4.670665 2.754858 0.000000 11 C 3.814022 3.892981 5.385455 4.654106 2.793343 12 H 2.159714 5.556857 4.308847 4.986338 4.634083 13 H 1.088831 5.921957 2.484857 4.307816 5.360093 14 S 4.959247 2.445665 5.663899 4.073413 1.846414 15 H 4.088326 4.984659 5.936887 5.569281 3.890078 16 H 4.505389 3.901718 5.945552 4.960719 2.835746 17 H 4.849014 1.749221 5.392094 3.511990 1.106369 18 O 4.591484 3.693660 5.911257 4.881337 2.714742 19 O 6.357490 2.963861 6.982277 5.117438 2.648261 11 12 13 14 15 11 C 0.000000 12 H 2.773097 0.000000 13 H 4.694360 2.484300 0.000000 14 S 2.718089 4.869796 5.969970 0.000000 15 H 1.108607 2.479580 4.780323 3.583394 0.000000 16 H 1.106499 3.528810 5.410946 3.098543 1.803188 17 H 2.828905 4.944345 5.924299 2.471323 3.917205 18 O 1.432753 3.788145 5.497995 1.703676 1.994303 19 O 3.669348 6.151422 7.387131 1.457728 4.487189 16 17 18 19 16 H 0.000000 17 H 2.433602 0.000000 18 O 2.080147 2.988938 0.000000 19 O 3.703532 2.840221 2.591856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601102 0.7258346 0.5970802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245590829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749845953291E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988539 0.000166360 0.001080899 2 6 0.000645870 -0.000034744 -0.000208719 3 6 0.000147329 -0.000320958 -0.001057018 4 6 -0.000032991 -0.000251728 -0.000906782 5 6 0.000159004 -0.000053973 -0.000110294 6 6 0.000738146 0.000244556 0.001065177 7 1 0.000028987 -0.000040139 -0.000167895 8 1 0.000098665 0.000046853 0.000184671 9 1 0.000067134 -0.000004703 -0.000029478 10 6 0.000155183 -0.000646707 -0.001178972 11 6 0.000008303 -0.000238281 -0.000632349 12 1 -0.000006640 -0.000003356 -0.000015275 13 1 0.000060307 0.000034293 0.000178156 14 16 -0.002027097 0.000093804 0.000160285 15 1 -0.000002695 -0.000023581 -0.000064433 16 1 0.000045909 -0.000013964 -0.000045911 17 1 0.000051701 -0.000131661 -0.000087631 18 8 -0.000632381 -0.000085763 0.000000351 19 8 -0.000493275 0.001263692 0.001835217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027097 RMS 0.000573499 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009188684 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26116 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865933 -1.106867 -0.316970 2 6 0 1.625829 -1.559163 0.140836 3 6 0 0.621625 -0.633587 0.452194 4 6 0 0.873714 0.749818 0.327225 5 6 0 2.125203 1.193270 -0.108942 6 6 0 3.115895 0.263826 -0.441381 7 1 0 -0.906391 -2.146460 0.803372 8 1 0 3.640454 -1.826206 -0.581146 9 1 0 1.438026 -2.626068 0.243186 10 6 0 -0.752876 -1.054221 0.807028 11 6 0 -0.275145 1.690599 0.565717 12 1 0 2.324269 2.259613 -0.208947 13 1 0 4.083080 0.608949 -0.803274 14 16 0 -1.829074 -0.280136 -0.477484 15 1 0 -0.056103 2.739497 0.281039 16 1 0 -0.632538 1.669003 1.612819 17 1 0 -1.050839 -0.732265 1.822955 18 8 0 -1.354811 1.347151 -0.310524 19 8 0 -3.198635 -0.441439 -0.004397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419200 1.400735 0.000000 4 C 2.798428 2.435530 1.411728 0.000000 5 C 2.425404 2.808496 2.431672 1.397539 0.000000 6 C 1.398841 2.425399 2.797358 2.419570 1.398519 7 H 4.070178 2.682538 2.178748 3.432771 4.601812 8 H 1.089550 2.156684 3.406385 3.887915 3.411187 9 H 2.158858 1.088133 2.163371 3.423758 3.896608 10 C 3.789713 2.521312 1.480572 2.475997 3.764778 11 C 4.297828 3.788822 2.493777 1.503937 2.542473 12 H 3.411489 3.897847 3.421508 2.161266 1.089365 13 H 2.159158 3.410299 3.886099 3.405569 2.157964 14 S 4.769942 3.735583 2.644836 3.002237 4.235924 15 H 4.867281 4.618119 3.444751 2.196706 2.702036 16 H 4.865063 4.205711 2.867385 2.183220 3.285714 17 H 4.478918 3.267695 2.164684 2.852662 4.186544 18 O 4.882308 4.187434 2.900235 2.393712 3.489242 19 O 6.108967 4.954377 3.852244 4.255948 5.570139 6 7 8 9 10 6 C 0.000000 7 H 4.851564 0.000000 8 H 2.159381 4.763744 0.000000 9 H 3.411065 2.457666 2.483947 0.000000 10 C 4.273543 1.102981 4.671653 2.754755 0.000000 11 C 3.814326 3.895892 5.386569 4.655384 2.796515 12 H 2.159598 5.556567 4.308688 4.985954 4.634924 13 H 1.088817 5.921859 2.485003 4.307752 5.361500 14 S 4.974929 2.444403 5.684788 4.086160 1.845910 15 H 4.088082 4.986823 5.937469 5.569843 3.892872 16 H 4.499446 3.909983 5.940406 4.960924 2.842487 17 H 4.845729 1.749389 5.383738 3.503799 1.106592 18 O 4.601949 3.694208 5.924197 4.888047 2.716218 19 O 6.368803 2.968833 7.001668 5.131523 2.648707 11 12 13 14 15 11 C 0.000000 12 H 2.771432 0.000000 13 H 4.694489 2.484216 0.000000 14 S 2.717860 4.875725 5.987502 0.000000 15 H 1.108697 2.477206 4.779938 3.582871 0.000000 16 H 1.106624 3.522834 5.403542 3.098420 1.803294 17 H 2.837714 4.946849 5.920562 2.470242 3.926848 18 O 1.432283 3.791904 5.509846 1.703193 1.993794 19 O 3.662978 6.151422 7.400330 1.457919 4.480551 16 17 18 19 16 H 0.000000 17 H 2.446472 0.000000 18 O 2.079547 2.994680 0.000000 19 O 3.695160 2.834930 2.586978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701246 0.7233087 0.5948238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7371229743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752864589268E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870101 0.000154530 0.000971430 2 6 0.000579883 -0.000017286 -0.000189518 3 6 0.000138289 -0.000274962 -0.000960017 4 6 0.000005615 -0.000214798 -0.000770995 5 6 0.000179410 -0.000040623 -0.000029005 6 6 0.000667181 0.000225458 0.000978949 7 1 0.000025717 -0.000030165 -0.000164576 8 1 0.000084459 0.000042657 0.000164144 9 1 0.000059754 -0.000002905 -0.000027517 10 6 0.000126320 -0.000575938 -0.001143471 11 6 0.000018843 -0.000220338 -0.000575213 12 1 -0.000001307 -0.000002024 -0.000004227 13 1 0.000053176 0.000030736 0.000160575 14 16 -0.002031065 0.000194959 0.000135754 15 1 -0.000001191 -0.000020193 -0.000055224 16 1 0.000033383 -0.000015810 -0.000042418 17 1 0.000044905 -0.000125097 -0.000089873 18 8 -0.000427523 -0.000107065 -0.000184669 19 8 -0.000425949 0.000998864 0.001825870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031065 RMS 0.000535279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009668752 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53028 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875584 -1.105008 -0.306564 2 6 0 1.631790 -1.559645 0.138827 3 6 0 0.622833 -0.636270 0.441770 4 6 0 0.873586 0.747494 0.319173 5 6 0 2.127151 1.193283 -0.108796 6 6 0 3.123371 0.266096 -0.430652 7 1 0 -0.903137 -2.152994 0.781574 8 1 0 3.654644 -1.822821 -0.561331 9 1 0 1.445382 -2.626957 0.239560 10 6 0 -0.751359 -1.060440 0.794089 11 6 0 -0.274890 1.688204 0.559386 12 1 0 2.324294 2.259996 -0.208819 13 1 0 4.093148 0.613216 -0.783541 14 16 0 -1.837449 -0.279123 -0.477118 15 1 0 -0.056033 2.737035 0.274041 16 1 0 -0.628840 1.666846 1.607765 17 1 0 -1.045955 -0.747916 1.814181 18 8 0 -1.357803 1.346149 -0.312798 19 8 0 -3.202569 -0.433751 0.011419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419629 1.400853 0.000000 4 C 2.798447 2.435218 1.411633 0.000000 5 C 2.425161 2.808080 2.431740 1.397610 0.000000 6 C 1.398829 2.425376 2.797869 2.419817 1.398471 7 H 4.069528 2.681612 2.178189 3.432694 4.601411 8 H 1.089539 2.156715 3.406757 3.887942 3.410998 9 H 2.158717 1.088141 2.163403 3.423479 3.896204 10 C 3.790533 2.521502 1.480694 2.476815 3.765673 11 C 4.298533 3.789567 2.494578 1.503873 2.541892 12 H 3.411264 3.897445 3.421489 2.161248 1.089378 13 H 2.159227 3.410333 3.886603 3.405817 2.157985 14 S 4.787887 3.748966 2.650453 3.006282 4.245197 15 H 4.867523 4.618278 3.445022 2.196475 2.701116 16 H 4.860949 4.204578 2.868898 2.182421 3.281209 17 H 4.472532 3.261293 2.163523 2.855860 4.187446 18 O 4.891807 4.193480 2.902116 2.395177 3.494265 19 O 6.123369 4.965370 3.854857 4.255008 5.573833 6 7 8 9 10 6 C 0.000000 7 H 4.851212 0.000000 8 H 2.159376 4.762959 0.000000 9 H 3.410951 2.456412 2.483727 0.000000 10 C 4.274719 1.103118 4.672393 2.754478 0.000000 11 C 3.814543 3.898573 5.387443 4.656419 2.799492 12 H 2.159484 5.556228 4.308537 4.985563 4.635813 13 H 1.088802 5.921517 2.485143 4.307682 5.362769 14 S 4.990907 2.443080 5.705540 4.099139 1.845539 15 H 4.087877 4.988744 5.937951 5.570265 3.895478 16 H 4.494033 3.917782 5.935570 4.960961 2.848714 17 H 4.842600 1.749548 5.375324 3.495281 1.106818 18 O 4.611000 3.694371 5.935382 4.893723 2.717470 19 O 6.379869 2.972596 7.019895 5.144478 2.648347 11 12 13 14 15 11 C 0.000000 12 H 2.769989 0.000000 13 H 4.694550 2.484156 0.000000 14 S 2.717776 4.882542 6.005176 0.000000 15 H 1.108768 2.475213 4.779622 3.582582 0.000000 16 H 1.106723 3.517500 5.396819 3.097461 1.803395 17 H 2.846706 4.949610 5.917028 2.469065 3.936606 18 O 1.431924 3.795229 5.520113 1.702519 1.993376 19 O 3.657085 6.152316 7.413203 1.458125 4.474767 16 17 18 19 16 H 0.000000 17 H 2.459201 0.000000 18 O 2.079133 3.001066 0.000000 19 O 3.685771 2.828363 2.583858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798469 0.7208167 0.5926180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6514884385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755656749608E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000761913 0.000143894 0.000867724 2 6 0.000515208 -0.000005557 -0.000185120 3 6 0.000126203 -0.000236455 -0.000873688 4 6 0.000027399 -0.000183673 -0.000657330 5 6 0.000185518 -0.000028469 0.000042802 6 6 0.000600765 0.000208979 0.000910558 7 1 0.000023290 -0.000022144 -0.000158976 8 1 0.000072529 0.000038369 0.000144796 9 1 0.000052630 -0.000001662 -0.000027696 10 6 0.000103792 -0.000519835 -0.001095584 11 6 0.000017237 -0.000202050 -0.000532266 12 1 0.000002185 -0.000000828 0.000005565 13 1 0.000046715 0.000027651 0.000147023 14 16 -0.001975409 0.000239609 0.000119760 15 1 -0.000000646 -0.000017440 -0.000048440 16 1 0.000022448 -0.000016352 -0.000040036 17 1 0.000039232 -0.000118666 -0.000090318 18 8 -0.000277432 -0.000126657 -0.000334067 19 8 -0.000343577 0.000821286 0.001805292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975409 RMS 0.000502159 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010202612 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79945 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884692 -1.103136 -0.296614 2 6 0 1.637436 -1.560022 0.136653 3 6 0 0.624003 -0.638749 0.431562 4 6 0 0.873640 0.745353 0.311808 5 6 0 2.129313 1.193398 -0.107839 6 6 0 3.130586 0.268383 -0.419876 7 1 0 -0.900001 -2.159284 0.759083 8 1 0 3.667906 -1.819473 -0.542594 9 1 0 1.452263 -2.627729 0.235541 10 6 0 -0.749960 -1.066490 0.780838 11 6 0 -0.274710 1.685848 0.553046 12 1 0 2.324794 2.260472 -0.207366 13 1 0 4.102811 0.617418 -0.763987 14 16 0 -1.846087 -0.277925 -0.476799 15 1 0 -0.055980 2.734679 0.267386 16 1 0 -0.626295 1.664486 1.602300 17 1 0 -1.041472 -0.763770 1.805013 18 8 0 -1.359783 1.344912 -0.316447 19 8 0 -3.206084 -0.426823 0.028183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420043 1.400985 0.000000 4 C 2.798467 2.434916 1.411524 0.000000 5 C 2.424933 2.807675 2.431804 1.397698 0.000000 6 C 1.398830 2.425343 2.798356 2.420055 1.398416 7 H 4.068642 2.680508 2.177587 3.432605 4.600953 8 H 1.089527 2.156733 3.407115 3.887963 3.410817 9 H 2.158570 1.088149 2.163441 3.423201 3.895808 10 C 3.791166 2.521549 1.480787 2.477669 3.766570 11 C 4.299090 3.790166 2.495235 1.503807 2.541378 12 H 3.411058 3.897048 3.421462 2.161244 1.089388 13 H 2.159297 3.410348 3.887081 3.406060 2.158003 14 S 4.805592 3.762317 2.656438 3.010966 4.254965 15 H 4.867697 4.618355 3.445193 2.196267 2.700343 16 H 4.857225 4.203576 2.870325 2.181738 3.277175 17 H 4.466181 3.254841 2.162362 2.859156 4.188483 18 O 4.899888 4.198483 2.903418 2.396321 3.498609 19 O 6.136810 4.975499 3.857097 4.254244 5.577641 6 7 8 9 10 6 C 0.000000 7 H 4.850685 0.000000 8 H 2.159379 4.761891 0.000000 9 H 3.410837 2.454930 2.483515 0.000000 10 C 4.275774 1.103260 4.672900 2.754016 0.000000 11 C 3.814686 3.901087 5.388128 4.657273 2.802342 12 H 2.159370 5.555859 4.308397 4.985177 4.636738 13 H 1.088788 5.920975 2.485276 4.307604 5.363900 14 S 5.006893 2.441719 5.725803 4.111949 1.845259 15 H 4.087683 4.990492 5.938325 5.570569 3.897965 16 H 4.489149 3.925194 5.931164 4.961002 2.854527 17 H 4.839581 1.749698 5.366937 3.486589 1.107047 18 O 4.618769 3.694259 5.944924 4.898384 2.718599 19 O 6.390419 2.975508 7.036831 5.156275 2.647302 11 12 13 14 15 11 C 0.000000 12 H 2.768725 0.000000 13 H 4.694551 2.484109 0.000000 14 S 2.717759 4.890021 6.022750 0.000000 15 H 1.108824 2.473530 4.779338 3.582468 0.000000 16 H 1.106798 3.512693 5.390743 3.095724 1.803488 17 H 2.855868 4.952521 5.913637 2.467817 3.946472 18 O 1.431656 3.798191 5.528967 1.701707 1.993041 19 O 3.651276 6.153670 7.425491 1.458344 4.469392 16 17 18 19 16 H 0.000000 17 H 2.471820 0.000000 18 O 2.078875 3.008066 0.000000 19 O 3.675150 2.820674 2.581985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892325 0.7184125 0.5905028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703868484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758256466995E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665507 0.000135403 0.000771137 2 6 0.000455484 0.000002549 -0.000189780 3 6 0.000113033 -0.000204550 -0.000796774 4 6 0.000038905 -0.000157832 -0.000561278 5 6 0.000182494 -0.000017370 0.000104926 6 6 0.000539919 0.000195516 0.000854095 7 1 0.000021430 -0.000015787 -0.000151809 8 1 0.000062551 0.000034344 0.000126956 9 1 0.000046202 -0.000000736 -0.000029161 10 6 0.000086064 -0.000474346 -0.001039469 11 6 0.000009181 -0.000185202 -0.000498790 12 1 0.000004287 0.000000166 0.000014073 13 1 0.000040788 0.000025045 0.000136253 14 16 -0.001888466 0.000246245 0.000113526 15 1 -0.000000719 -0.000015287 -0.000043401 16 1 0.000013101 -0.000016115 -0.000038513 17 1 0.000034621 -0.000112298 -0.000089328 18 8 -0.000164977 -0.000146968 -0.000453218 19 8 -0.000259404 0.000707223 0.001770555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888466 RMS 0.000472422 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010802358 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06865 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893235 -1.101245 -0.287190 2 6 0 1.642734 -1.560308 0.134226 3 6 0 0.625115 -0.641054 0.421593 4 6 0 0.873801 0.743378 0.305097 5 6 0 2.131600 1.193616 -0.106081 6 6 0 3.137508 0.270703 -0.409030 7 1 0 -0.896948 -2.165356 0.736206 8 1 0 3.680241 -1.816147 -0.525051 9 1 0 1.458640 -2.628406 0.230971 10 6 0 -0.748659 -1.072406 0.767448 11 6 0 -0.274669 1.683538 0.546663 12 1 0 2.325650 2.261053 -0.204601 13 1 0 4.112063 0.621593 -0.744511 14 16 0 -1.854826 -0.276679 -0.476493 15 1 0 -0.056007 2.732414 0.260952 16 1 0 -0.624885 1.662018 1.596429 17 1 0 -1.037332 -0.779739 1.795592 18 8 0 -1.360900 1.343409 -0.321375 19 8 0 -3.209107 -0.420317 0.045735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420438 1.401126 0.000000 4 C 2.798492 2.434630 1.411407 0.000000 5 C 2.424722 2.807282 2.431862 1.397798 0.000000 6 C 1.398841 2.425299 2.798813 2.420283 1.398355 7 H 4.067574 2.679262 2.176960 3.432512 4.600461 8 H 1.089514 2.156742 3.407458 3.887984 3.410645 9 H 2.158419 1.088156 2.163485 3.422931 3.895424 10 C 3.791634 2.521464 1.480857 2.478551 3.767466 11 C 4.299528 3.790656 2.495793 1.503741 2.540911 12 H 3.410868 3.896662 3.421427 2.161249 1.089396 13 H 2.159365 3.410346 3.887529 3.406295 2.158016 14 S 4.822845 3.775395 2.662600 3.016091 4.265040 15 H 4.867796 4.618359 3.445290 2.196078 2.699674 16 H 4.853949 4.202798 2.871738 2.181169 3.273553 17 H 4.459900 3.248411 2.161212 2.862497 4.189584 18 O 4.906646 4.202494 2.904196 2.397164 3.502335 19 O 6.149234 4.984754 3.858919 4.253421 5.581306 6 7 8 9 10 6 C 0.000000 7 H 4.850029 0.000000 8 H 2.159389 4.760606 0.000000 9 H 3.410723 2.453258 2.483313 0.000000 10 C 4.276720 1.103406 4.673207 2.753382 0.000000 11 C 3.814761 3.903478 5.388662 4.657991 2.805110 12 H 2.159259 5.555479 4.308267 4.984801 4.637694 13 H 1.088774 5.920287 2.485400 4.307518 5.364911 14 S 5.022706 2.440343 5.745371 4.124340 1.845041 15 H 4.087473 4.992114 5.938582 5.570767 3.900380 16 H 4.484777 3.932275 5.927261 4.961178 2.860000 17 H 4.836638 1.749839 5.358639 3.477856 1.107278 18 O 4.625371 3.693936 5.952931 4.902062 2.719658 19 O 6.400300 2.977917 7.052464 5.166995 2.645731 11 12 13 14 15 11 C 0.000000 12 H 2.767595 0.000000 13 H 4.694493 2.484069 0.000000 14 S 2.717755 4.897998 6.040073 0.000000 15 H 1.108867 2.472087 4.779051 3.582487 0.000000 16 H 1.106853 3.508306 5.385272 3.093267 1.803572 17 H 2.865172 4.955486 5.910340 2.466523 3.956430 18 O 1.431459 3.800837 5.536550 1.700796 1.992784 19 O 3.645279 6.155156 7.437042 1.458572 4.464087 16 17 18 19 16 H 0.000000 17 H 2.484342 0.000000 18 O 2.078750 3.015626 0.000000 19 O 3.663191 2.812079 2.580962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982702 0.7161244 0.5885007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953820600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760688455971E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000580769 0.000128913 0.000682428 2 6 0.000402308 0.000008319 -0.000199091 3 6 0.000099950 -0.000177950 -0.000728079 4 6 0.000044097 -0.000136575 -0.000479418 5 6 0.000174071 -0.000007413 0.000157641 6 6 0.000484816 0.000184694 0.000805525 7 1 0.000019951 -0.000010786 -0.000143752 8 1 0.000054214 0.000030727 0.000110760 9 1 0.000040622 0.000000043 -0.000031227 10 6 0.000071892 -0.000436588 -0.000979052 11 6 -0.000001794 -0.000170444 -0.000471528 12 1 0.000005386 0.000000932 0.000021357 13 1 0.000035346 0.000022833 0.000127354 14 16 -0.001787251 0.000229521 0.000115282 15 1 -0.000001157 -0.000013638 -0.000039587 16 1 0.000005232 -0.000015453 -0.000037609 17 1 0.000030904 -0.000106049 -0.000087296 18 8 -0.000079067 -0.000168099 -0.000546701 19 8 -0.000180289 0.000637013 0.001722993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787251 RMS 0.000445339 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011453005 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33787 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901222 -1.099326 -0.278333 2 6 0 1.647679 -1.560513 0.131491 3 6 0 0.626158 -0.643210 0.411874 4 6 0 0.874014 0.741548 0.299008 5 6 0 2.133945 1.193939 -0.103552 6 6 0 3.144117 0.273067 -0.398108 7 1 0 -0.893950 -2.171234 0.713180 8 1 0 3.691684 -1.812828 -0.508757 9 1 0 1.464526 -2.629003 0.225755 10 6 0 -0.747442 -1.078215 0.754050 11 6 0 -0.274803 1.681271 0.540216 12 1 0 2.326762 2.261744 -0.200567 13 1 0 4.120900 0.625772 -0.725058 14 16 0 -1.863560 -0.275480 -0.476166 15 1 0 -0.056156 2.730221 0.254647 16 1 0 -0.624568 1.659507 1.590168 17 1 0 -1.033476 -0.795752 1.786027 18 8 0 -1.361275 1.341609 -0.327476 19 8 0 -3.211611 -0.413968 0.063913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420814 1.401272 0.000000 4 C 2.798519 2.434359 1.411285 0.000000 5 C 2.424526 2.806904 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799242 2.420499 1.398290 7 H 4.066376 2.677913 2.176321 3.432424 4.599956 8 H 1.089501 2.156742 3.407788 3.888005 3.410482 9 H 2.158266 1.088164 2.163533 3.422672 3.895055 10 C 3.791966 2.521268 1.480909 2.479460 3.768363 11 C 4.299869 3.791062 2.496280 1.503676 2.540472 12 H 3.410695 3.896289 3.421387 2.161261 1.089402 13 H 2.159431 3.410329 3.887949 3.406520 2.158025 14 S 4.839525 3.788054 2.668807 3.021514 4.275287 15 H 4.867810 4.618292 3.445331 2.195906 2.699076 16 H 4.851149 4.202306 2.873186 2.180709 3.270296 17 H 4.453716 3.242058 2.160081 2.865839 4.190696 18 O 4.912174 4.205564 2.904486 2.397723 3.505498 19 O 6.160647 4.993179 3.860324 4.252390 5.584656 6 7 8 9 10 6 C 0.000000 7 H 4.849284 0.000000 8 H 2.159405 4.759162 0.000000 9 H 3.410607 2.451438 2.483119 0.000000 10 C 4.277577 1.103551 4.673347 2.752606 0.000000 11 C 3.814775 3.905771 5.389071 4.658606 2.807824 12 H 2.159149 5.555107 4.308147 4.984436 4.638680 13 H 1.088761 5.919501 2.485515 4.307427 5.365826 14 S 5.038236 2.438969 5.764133 4.136172 1.844867 15 H 4.087229 4.993637 5.938719 5.570869 3.902751 16 H 4.480898 3.939068 5.923903 4.961578 2.865190 17 H 4.833747 1.749977 5.350478 3.469189 1.107509 18 O 4.630911 3.693430 5.959508 4.904792 2.720670 19 O 6.409428 2.980115 7.066841 5.176759 2.643794 11 12 13 14 15 11 C 0.000000 12 H 2.766559 0.000000 13 H 4.694380 2.484033 0.000000 14 S 2.717729 4.906348 6.057058 0.000000 15 H 1.108897 2.470827 4.778736 3.582602 0.000000 16 H 1.106891 3.504250 5.380366 3.090148 1.803645 17 H 2.874590 4.958430 5.907103 2.465206 3.966455 18 O 1.431321 3.803205 5.542990 1.699817 1.992598 19 O 3.638919 6.156538 7.447768 1.458804 4.458610 16 17 18 19 16 H 0.000000 17 H 2.496771 0.000000 18 O 2.078739 3.023683 0.000000 19 O 3.649869 2.802804 2.580500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069625 0.7139650 0.5866231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272505766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762972023819E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507031 0.000124062 0.000601966 2 6 0.000355787 0.000012568 -0.000209875 3 6 0.000087617 -0.000155723 -0.000666599 4 6 0.000045482 -0.000119033 -0.000409376 5 6 0.000162467 0.000001313 0.000201493 6 6 0.000435214 0.000175603 0.000762273 7 1 0.000018717 -0.000006854 -0.000135346 8 1 0.000047239 0.000027556 0.000096245 9 1 0.000035879 0.000000765 -0.000033425 10 6 0.000060359 -0.000404581 -0.000917506 11 6 -0.000013657 -0.000157795 -0.000448388 12 1 0.000005769 0.000001450 0.000027466 13 1 0.000030384 0.000020917 0.000119714 14 16 -0.001681513 0.000200331 0.000122394 15 1 -0.000001792 -0.000012386 -0.000036630 16 1 -0.000001289 -0.000014579 -0.000037132 17 1 0.000027898 -0.000099995 -0.000084584 18 8 -0.000012713 -0.000189149 -0.000618184 19 8 -0.000108882 0.000595530 0.001665496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681513 RMS 0.000420553 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012133139 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60710 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908673 -1.097370 -0.270056 2 6 0 1.652283 -1.560646 0.128425 3 6 0 0.627127 -0.645238 0.402409 4 6 0 0.874244 0.739842 0.293503 5 6 0 2.136299 1.194364 -0.100295 6 6 0 3.150409 0.275486 -0.387116 7 1 0 -0.890990 -2.176936 0.690175 8 1 0 3.702287 -1.809504 -0.493722 9 1 0 1.469954 -2.629530 0.219855 10 6 0 -0.746296 -1.083938 0.740740 11 6 0 -0.275131 1.679041 0.533697 12 1 0 2.328046 2.262544 -0.195329 13 1 0 4.129324 0.629976 -0.705605 14 16 0 -1.872217 -0.274394 -0.475793 15 1 0 -0.056452 2.728081 0.248403 16 1 0 -0.625276 1.657003 1.583539 17 1 0 -1.029854 -0.811754 1.776404 18 8 0 -1.361007 1.339494 -0.334638 19 8 0 -3.213591 -0.407587 0.082573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421175 1.401423 0.000000 4 C 2.798545 2.434100 1.411161 0.000000 5 C 2.424341 2.806540 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799650 2.420702 1.398222 7 H 4.065089 2.676493 2.175681 3.432346 4.599455 8 H 1.089488 2.156736 3.408105 3.888022 3.410327 9 H 2.158110 1.088171 2.163585 3.422421 3.894699 10 C 3.792188 2.520985 1.480951 2.480393 3.769265 11 C 4.300127 3.791404 2.496713 1.503612 2.540049 12 H 3.410533 3.895928 3.421347 2.161276 1.089406 13 H 2.159494 3.410302 3.888348 3.406734 2.158028 14 S 4.855567 3.800214 2.674973 3.027134 4.285610 15 H 4.867735 4.618155 3.445327 2.195751 2.698524 16 H 4.848834 4.202131 2.874699 2.180353 3.267358 17 H 4.447648 3.235820 2.158975 2.869152 4.191781 18 O 4.916568 4.207749 2.904320 2.398018 3.508151 19 O 6.171083 5.000838 3.861332 4.251056 5.587576 6 7 8 9 10 6 C 0.000000 7 H 4.848488 0.000000 8 H 2.159425 4.757605 0.000000 9 H 3.410493 2.449510 2.482930 0.000000 10 C 4.278365 1.103693 4.673354 2.751716 0.000000 11 C 3.814733 3.907982 5.389377 4.659142 2.810501 12 H 2.159042 5.554754 4.308034 4.984084 4.639693 13 H 1.088748 5.918658 2.485622 4.307331 5.366665 14 S 5.053415 2.437613 5.782040 4.147373 1.844725 15 H 4.086938 4.995079 5.938733 5.570882 3.905096 16 H 4.477485 3.945604 5.921105 4.962257 2.870142 17 H 4.830891 1.750114 5.342483 3.460664 1.107740 18 O 4.635487 3.692755 5.964766 4.906624 2.721641 19 O 6.417764 2.982324 7.080032 5.185699 2.641624 11 12 13 14 15 11 C 0.000000 12 H 2.765589 0.000000 13 H 4.694213 2.484002 0.000000 14 S 2.717657 4.914969 6.073648 0.000000 15 H 1.108918 2.469707 4.778378 3.582781 0.000000 16 H 1.106913 3.500452 5.375983 3.086422 1.803707 17 H 2.884092 4.961303 5.903903 2.463883 3.976523 18 O 1.431232 3.805330 5.548402 1.698792 1.992480 19 O 3.632089 6.157643 7.457624 1.459039 4.452801 16 17 18 19 16 H 0.000000 17 H 2.509112 0.000000 18 O 2.078826 3.032166 0.000000 19 O 3.635217 2.793049 2.580392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153159 0.7119381 0.5848743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662686029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765122925439E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443206 0.000120307 0.000529863 2 6 0.000315534 0.000015757 -0.000220067 3 6 0.000076335 -0.000137023 -0.000611471 4 6 0.000044456 -0.000104550 -0.000349450 5 6 0.000149168 0.000008679 0.000237000 6 6 0.000390643 0.000167538 0.000722762 7 1 0.000017646 -0.000003748 -0.000126987 8 1 0.000041386 0.000024821 0.000083389 9 1 0.000031890 0.000001476 -0.000035443 10 6 0.000050777 -0.000376966 -0.000857178 11 6 -0.000025238 -0.000146974 -0.000428087 12 1 0.000005652 0.000001721 0.000032465 13 1 0.000025887 0.000019210 0.000112940 14 16 -0.001576585 0.000166173 0.000132422 15 1 -0.000002505 -0.000011433 -0.000034288 16 1 -0.000006589 -0.000013611 -0.000036940 17 1 0.000025435 -0.000094208 -0.000081482 18 8 0.000038462 -0.000208966 -0.000670500 19 8 -0.000045561 0.000571798 0.001601053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601053 RMS 0.000397795 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012826408 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87634 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915621 -1.095377 -0.262355 2 6 0 1.656569 -1.560713 0.125024 3 6 0 0.628019 -0.647159 0.393199 4 6 0 0.874464 0.738244 0.288541 5 6 0 2.138620 1.194884 -0.096362 6 6 0 3.156383 0.277960 -0.376067 7 1 0 -0.888056 -2.182479 0.667305 8 1 0 3.712113 -1.806167 -0.479916 9 1 0 1.474968 -2.629996 0.213275 10 6 0 -0.745214 -1.089591 0.727581 11 6 0 -0.275658 1.676843 0.527102 12 1 0 2.329432 2.263448 -0.188971 13 1 0 4.137341 0.634213 -0.686150 14 16 0 -1.880753 -0.273456 -0.475355 15 1 0 -0.056910 2.725979 0.242167 16 1 0 -0.626929 1.654540 1.576571 17 1 0 -1.026425 -0.827712 1.766781 18 8 0 -1.360185 1.337054 -0.342742 19 8 0 -3.215049 -0.401048 0.101585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421523 1.401575 0.000000 4 C 2.798566 2.433851 1.411038 0.000000 5 C 2.424165 2.806190 2.432017 1.398128 0.000000 6 C 1.398911 2.425130 2.800042 2.420892 1.398150 7 H 4.063744 2.675028 2.175046 3.432282 4.598971 8 H 1.089475 2.156725 3.408411 3.888034 3.410177 9 H 2.157953 1.088178 2.163640 3.422179 3.894357 10 C 3.792324 2.520633 1.480988 2.481349 3.770173 11 C 4.300315 3.791693 2.497108 1.503549 2.539632 12 H 3.410382 3.895580 3.421309 2.161295 1.089410 13 H 2.159556 3.410269 3.888733 3.406935 2.158028 14 S 4.870947 3.811841 2.681040 3.032869 4.295930 15 H 4.867570 4.617950 3.445286 2.195609 2.698000 16 H 4.846995 4.202286 2.876297 2.180092 3.264698 17 H 4.441707 3.229723 2.157895 2.872419 4.192816 18 O 4.919929 4.209116 2.903733 2.398072 3.510349 19 O 6.180588 5.007797 3.861966 4.249360 5.589987 6 7 8 9 10 6 C 0.000000 7 H 4.847666 0.000000 8 H 2.159447 4.755973 0.000000 9 H 3.410379 2.447508 2.482745 0.000000 10 C 4.279099 1.103830 4.673253 2.750739 0.000000 11 C 3.814642 3.910122 5.389598 4.659618 2.813153 12 H 2.158938 5.554431 4.307926 4.983743 4.640731 13 H 1.088736 5.917787 2.485721 4.307232 5.367446 14 S 5.068200 2.436286 5.799084 4.157927 1.844608 15 H 4.086595 4.996449 5.938627 5.570812 3.907424 16 H 4.474508 3.951920 5.918862 4.963245 2.874897 17 H 4.828062 1.750253 5.334675 3.452329 1.107970 18 O 4.639199 3.691912 5.968824 4.907620 2.722569 19 O 6.425290 2.984700 7.092114 5.193934 2.639327 11 12 13 14 15 11 C 0.000000 12 H 2.764662 0.000000 13 H 4.693998 2.483974 0.000000 14 S 2.717520 4.923774 6.089807 0.000000 15 H 1.108929 2.468692 4.777970 3.582994 0.000000 16 H 1.106921 3.496852 5.372080 3.082149 1.803757 17 H 2.893657 4.964072 5.900726 2.462569 3.986618 18 O 1.431183 3.807246 5.552900 1.697739 1.992425 19 O 3.624737 6.158346 7.466588 1.459276 4.446561 16 17 18 19 16 H 0.000000 17 H 2.521379 0.000000 18 O 2.078996 3.041002 0.000000 19 O 3.619308 2.782983 2.580493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233365 0.7100423 0.5832543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123975966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767154130602E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388158 0.000117211 0.000466006 2 6 0.000280860 0.000018162 -0.000228387 3 6 0.000066191 -0.000121244 -0.000562051 4 6 0.000041872 -0.000092522 -0.000298379 5 6 0.000135078 0.000014593 0.000264749 6 6 0.000350601 0.000159924 0.000686000 7 1 0.000016679 -0.000001256 -0.000118931 8 1 0.000036449 0.000022485 0.000072131 9 1 0.000028555 0.000002191 -0.000037088 10 6 0.000042714 -0.000352800 -0.000799534 11 6 -0.000035826 -0.000137600 -0.000409817 12 1 0.000005193 0.000001765 0.000036410 13 1 0.000021822 0.000017644 0.000106786 14 16 -0.001475040 0.000131887 0.000143389 15 1 -0.000003215 -0.000010704 -0.000032406 16 1 -0.000010787 -0.000012601 -0.000036911 17 1 0.000023385 -0.000088757 -0.000078220 18 8 0.000077284 -0.000226522 -0.000705950 19 8 0.000010029 0.000558143 0.001532204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532204 RMS 0.000376778 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013527952 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14560 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922103 -1.093344 -0.255203 2 6 0 1.660562 -1.560720 0.121307 3 6 0 0.628837 -0.648988 0.384235 4 6 0 0.874654 0.736736 0.284074 5 6 0 2.140879 1.195488 -0.091817 6 6 0 3.162043 0.280487 -0.364977 7 1 0 -0.885142 -2.187875 0.644637 8 1 0 3.721231 -1.802815 -0.467276 9 1 0 1.479616 -2.630404 0.206053 10 6 0 -0.744188 -1.095186 0.714608 11 6 0 -0.276380 1.674675 0.520431 12 1 0 2.330862 2.264444 -0.181593 13 1 0 4.144957 0.638486 -0.666701 14 16 0 -1.889136 -0.272679 -0.474843 15 1 0 -0.057533 2.723902 0.235896 16 1 0 -0.629432 1.652150 1.569295 17 1 0 -1.023157 -0.843606 1.757194 18 8 0 -1.358895 1.334295 -0.351661 19 8 0 -3.215995 -0.394276 0.120842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421860 1.401729 0.000000 4 C 2.798582 2.433608 1.410918 0.000000 5 C 2.423996 2.805853 2.432075 1.398240 0.000000 6 C 1.398941 2.425070 2.800425 2.421070 1.398077 7 H 4.062367 2.673538 2.174422 3.432235 4.598512 8 H 1.089463 2.156710 3.408708 3.888039 3.410030 9 H 2.157794 1.088185 2.163697 3.421944 3.894027 10 C 3.792391 2.520228 1.481025 2.482327 3.771090 11 C 4.300445 3.791942 2.497474 1.503487 2.539214 12 H 3.410238 3.895244 3.421277 2.161314 1.089413 13 H 2.159615 3.410232 3.889108 3.407126 2.158025 14 S 4.885668 3.822930 2.686970 3.038652 4.306186 15 H 4.867317 4.617680 3.445214 2.195478 2.697492 16 H 4.845609 4.202769 2.877993 2.179919 3.262277 17 H 4.435897 3.223775 2.156844 2.875630 4.193789 18 O 4.922365 4.209742 2.902763 2.397911 3.512151 19 O 6.189213 5.014120 3.862252 4.247263 5.591840 6 7 8 9 10 6 C 0.000000 7 H 4.846838 0.000000 8 H 2.159469 4.754292 0.000000 9 H 3.410267 2.445459 2.482561 0.000000 10 C 4.279793 1.103962 4.673067 2.749696 0.000000 11 C 3.814506 3.912200 5.389749 4.660049 2.815791 12 H 2.158836 5.554141 4.307823 4.983415 4.641791 13 H 1.088724 5.916910 2.485813 4.307131 5.368182 14 S 5.082565 2.434998 5.815289 4.167850 1.844510 15 H 4.086196 4.997756 5.938407 5.570666 3.909744 16 H 4.471929 3.958051 5.917150 4.964552 2.879499 17 H 4.825256 1.750397 5.327059 3.444207 1.108197 18 O 4.642151 3.690899 5.971809 4.907854 2.723449 19 O 6.432006 2.987346 7.103166 5.201567 2.636980 11 12 13 14 15 11 C 0.000000 12 H 2.763761 0.000000 13 H 4.693739 2.483950 0.000000 14 S 2.717304 4.932684 6.105514 0.000000 15 H 1.108933 2.467758 4.777506 3.583213 0.000000 16 H 1.106918 3.493401 5.368610 3.077388 1.803794 17 H 2.903274 4.966720 5.897564 2.461273 3.996736 18 O 1.431168 3.808990 5.556598 1.696672 1.992429 19 O 3.616845 6.158561 7.474653 1.459514 4.439837 16 17 18 19 16 H 0.000000 17 H 2.533599 0.000000 18 O 2.079235 3.050122 0.000000 19 O 3.602247 2.772740 2.580705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310305 0.7082733 0.5817598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653856671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769076126549E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340760 0.000114401 0.000410097 2 6 0.000251069 0.000019966 -0.000234177 3 6 0.000057174 -0.000107891 -0.000517699 4 6 0.000038295 -0.000082497 -0.000255177 5 6 0.000120797 0.000019038 0.000285318 6 6 0.000314593 0.000152415 0.000651356 7 1 0.000015785 0.000000801 -0.000111330 8 1 0.000032251 0.000020504 0.000062382 9 1 0.000025767 0.000002905 -0.000038264 10 6 0.000035825 -0.000331393 -0.000745443 11 6 -0.000045024 -0.000129301 -0.000393045 12 1 0.000004505 0.000001609 0.000039364 13 1 0.000018155 0.000016174 0.000101094 14 16 -0.001378411 0.000100293 0.000154250 15 1 -0.000003866 -0.000010135 -0.000030885 16 1 -0.000013993 -0.000011571 -0.000036941 17 1 0.000021660 -0.000083670 -0.000074977 18 8 0.000105723 -0.000241079 -0.000726510 19 8 0.000058936 0.000549431 0.001460588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460588 RMS 0.000357202 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014251503 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41486 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928159 -1.091276 -0.248562 2 6 0 1.664292 -1.560673 0.117300 3 6 0 0.629580 -0.650741 0.375506 4 6 0 0.874797 0.735302 0.280049 5 6 0 2.143050 1.196162 -0.086728 6 6 0 3.167400 0.283060 -0.353860 7 1 0 -0.882246 -2.193137 0.622195 8 1 0 3.729712 -1.799447 -0.455712 9 1 0 1.483948 -2.630759 0.198245 10 6 0 -0.743214 -1.100738 0.701836 11 6 0 -0.277286 1.672534 0.513683 12 1 0 2.332288 2.265516 -0.173306 13 1 0 4.152185 0.642789 -0.647267 14 16 0 -1.897349 -0.272064 -0.474251 15 1 0 -0.058316 2.721841 0.229549 16 1 0 -0.632678 1.649859 1.561739 17 1 0 -1.020024 -0.859436 1.747661 18 8 0 -1.357219 1.331233 -0.361271 19 8 0 -3.216439 -0.387229 0.140255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422188 1.401882 0.000000 4 C 2.798591 2.433370 1.410801 0.000000 5 C 2.423831 2.805526 2.432140 1.398350 0.000000 6 C 1.398972 2.425011 2.800801 2.421237 1.398001 7 H 4.060973 2.672038 2.173812 3.432204 4.598080 8 H 1.089452 2.156691 3.408998 3.888038 3.409885 9 H 2.157635 1.088191 2.163755 3.421714 3.893707 10 C 3.792403 2.519783 1.481065 2.483326 3.772016 11 C 4.300528 3.792159 2.497821 1.503424 2.538790 12 H 3.410099 3.894919 3.421252 2.161334 1.089415 13 H 2.159673 3.410194 3.889476 3.407307 2.158019 14 S 4.899752 3.833501 2.692741 3.044429 4.316328 15 H 4.866979 4.617349 3.445115 2.195356 2.696988 16 H 4.844643 4.203569 2.879793 2.179822 3.260054 17 H 4.430214 3.217974 2.155819 2.878788 4.194700 18 O 4.923993 4.209712 2.901453 2.397565 3.513616 19 O 6.197011 5.019864 3.862208 4.244742 5.593101 6 7 8 9 10 6 C 0.000000 7 H 4.846016 0.000000 8 H 2.159492 4.752582 0.000000 9 H 3.410157 2.443383 2.482377 0.000000 10 C 4.280454 1.104087 4.672813 2.748603 0.000000 11 C 3.814332 3.914226 5.389844 4.660448 2.818426 12 H 2.158737 5.553885 4.307722 4.983096 4.642871 13 H 1.088712 5.916038 2.485899 4.307029 5.368882 14 S 5.096503 2.433752 5.830699 4.177183 1.844426 15 H 4.085739 4.999004 5.938080 5.570448 3.912065 16 H 4.469704 3.964044 5.915933 4.966177 2.883996 17 H 4.822468 1.750548 5.319630 3.436299 1.108423 18 O 4.644448 3.689713 5.973854 4.907409 2.724276 19 O 6.437922 2.990322 7.113266 5.208688 2.634637 11 12 13 14 15 11 C 0.000000 12 H 2.762871 0.000000 13 H 4.693442 2.483930 0.000000 14 S 2.716999 4.941630 6.120764 0.000000 15 H 1.108930 2.466883 4.776985 3.583413 0.000000 16 H 1.106905 3.490049 5.365521 3.072204 1.803821 17 H 2.912942 4.969249 5.894413 2.460000 4.006881 18 O 1.431183 3.810600 5.559611 1.695602 1.992488 19 O 3.608420 6.158226 7.481828 1.459753 4.432610 16 17 18 19 16 H 0.000000 17 H 2.545813 0.000000 18 O 2.079531 3.059465 0.000000 19 O 3.584155 2.762422 2.580957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384038 0.7066250 0.5803854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248435036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770897110136E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299924 0.000111555 0.000361657 2 6 0.000225533 0.000021308 -0.000237169 3 6 0.000049229 -0.000096521 -0.000477841 4 6 0.000034136 -0.000074157 -0.000218962 5 6 0.000106742 0.000022057 0.000299263 6 6 0.000282143 0.000144858 0.000618407 7 1 0.000014944 0.000002569 -0.000104249 8 1 0.000028647 0.000018830 0.000054037 9 1 0.000023433 0.000003598 -0.000038939 10 6 0.000029851 -0.000312209 -0.000695249 11 6 -0.000052619 -0.000121754 -0.000377396 12 1 0.000003673 0.000001286 0.000041411 13 1 0.000014847 0.000014774 0.000095762 14 16 -0.001286954 0.000072810 0.000164243 15 1 -0.000004422 -0.000009669 -0.000029645 16 1 -0.000016309 -0.000010527 -0.000036927 17 1 0.000020190 -0.000078951 -0.000071877 18 8 0.000125301 -0.000252140 -0.000733973 19 8 0.000101712 0.000542281 0.001387448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387448 RMS 0.000338748 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015004508 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68413 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933831 -1.089177 -0.242379 2 6 0 1.667789 -1.560578 0.113038 3 6 0 0.630254 -0.652431 0.366991 4 6 0 0.874883 0.733928 0.276408 5 6 0 2.145117 1.196892 -0.081165 6 6 0 3.172467 0.285668 -0.342724 7 1 0 -0.879367 -2.198277 0.599969 8 1 0 3.737629 -1.796064 -0.445114 9 1 0 1.488010 -2.631065 0.189921 10 6 0 -0.742287 -1.106257 0.689259 11 6 0 -0.278362 1.670421 0.506856 12 1 0 2.333671 2.266647 -0.164225 13 1 0 4.159041 0.647113 -0.627852 14 16 0 -1.905385 -0.271600 -0.473579 15 1 0 -0.059248 2.719789 0.223089 16 1 0 -0.636559 1.647692 1.553934 17 1 0 -1.017002 -0.875213 1.738185 18 8 0 -1.355235 1.327890 -0.371447 19 8 0 -3.216392 -0.379895 0.159754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422509 1.402036 0.000000 4 C 2.798593 2.433136 1.410688 0.000000 5 C 2.423669 2.805209 2.432211 1.398460 0.000000 6 C 1.399004 2.424953 2.801173 2.421395 1.397924 7 H 4.059574 2.670537 2.173218 3.432188 4.597676 8 H 1.089441 2.156670 3.409281 3.888030 3.409742 9 H 2.157476 1.088198 2.163815 3.421489 3.893396 10 C 3.792372 2.519307 1.481109 2.484344 3.772950 11 C 4.300572 3.792354 2.498156 1.503362 2.538355 12 H 3.409964 3.894602 3.421233 2.161353 1.089416 13 H 2.159729 3.410154 3.889842 3.407480 2.158012 14 S 4.913237 3.843586 2.698342 3.050156 4.326317 15 H 4.866560 4.616959 3.444994 2.195241 2.696481 16 H 4.844056 4.204663 2.881703 2.179792 3.257989 17 H 4.424647 3.212309 2.154821 2.881901 4.195551 18 O 4.924933 4.209115 2.899849 2.397067 3.514810 19 O 6.204034 5.025080 3.861853 4.241785 5.593754 6 7 8 9 10 6 C 0.000000 7 H 4.845205 0.000000 8 H 2.159514 4.750856 0.000000 9 H 3.410049 2.441295 2.482193 0.000000 10 C 4.281091 1.104206 4.672503 2.747472 0.000000 11 C 3.814125 3.916210 5.389893 4.660826 2.821070 12 H 2.158639 5.553661 4.307624 4.982785 4.643968 13 H 1.088701 5.915179 2.485980 4.306926 5.369553 14 S 5.110014 2.432550 5.845374 4.185981 1.844353 15 H 4.085226 5.000200 5.937651 5.570166 3.914394 16 H 4.467785 3.969947 5.915164 4.968107 2.888438 17 H 4.819696 1.750707 5.312370 3.428589 1.108646 18 O 4.646196 3.688354 5.975097 4.906374 2.725046 19 O 6.443057 2.993658 7.122486 5.215370 2.632332 11 12 13 14 15 11 C 0.000000 12 H 2.761983 0.000000 13 H 4.693108 2.483912 0.000000 14 S 2.716597 4.950555 6.135559 0.000000 15 H 1.108921 2.466052 4.776406 3.583570 0.000000 16 H 1.106885 3.486752 5.362754 3.066661 1.803837 17 H 2.922672 4.971665 5.891267 2.458754 4.017069 18 O 1.431223 3.812117 5.562054 1.694540 1.992595 19 O 3.599486 6.157300 7.488130 1.459993 4.424885 16 17 18 19 16 H 0.000000 17 H 2.558072 0.000000 18 O 2.079871 3.068976 0.000000 19 O 3.565163 2.752108 2.581203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454631 0.7050898 0.5791240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902866537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772623210227E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264707 0.000108528 0.000320077 2 6 0.000203595 0.000022284 -0.000237335 3 6 0.000042274 -0.000086848 -0.000441952 4 6 0.000029739 -0.000067139 -0.000188939 5 6 0.000093124 0.000023760 0.000307234 6 6 0.000252872 0.000137115 0.000586804 7 1 0.000014146 0.000004174 -0.000097692 8 1 0.000025521 0.000017406 0.000046967 9 1 0.000021475 0.000004256 -0.000039113 10 6 0.000024624 -0.000294808 -0.000648924 11 6 -0.000058505 -0.000114710 -0.000362533 12 1 0.000002759 0.000000838 0.000042623 13 1 0.000011847 0.000013422 0.000090716 14 16 -0.001200744 0.000049975 0.000173096 15 1 -0.000004861 -0.000009270 -0.000028626 16 1 -0.000017839 -0.000009474 -0.000036791 17 1 0.000018933 -0.000074586 -0.000069007 18 8 0.000137265 -0.000259499 -0.000730052 19 8 0.000139067 0.000534576 0.001313446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313446 RMS 0.000321127 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015814477 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95341 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939164 -1.087051 -0.236598 2 6 0 1.671085 -1.560440 0.108557 3 6 0 0.630860 -0.654069 0.358666 4 6 0 0.874900 0.732601 0.273091 5 6 0 2.147065 1.197664 -0.075198 6 6 0 3.177260 0.288301 -0.331576 7 1 0 -0.876504 -2.203307 0.577927 8 1 0 3.745055 -1.792668 -0.435358 9 1 0 1.491851 -2.631324 0.181155 10 6 0 -0.741403 -1.111757 0.676857 11 6 0 -0.279589 1.668337 0.499945 12 1 0 2.334979 2.267820 -0.154464 13 1 0 4.165544 0.651448 -0.608457 14 16 0 -1.913242 -0.271270 -0.472826 15 1 0 -0.060314 2.717738 0.216481 16 1 0 -0.640964 1.645671 1.545906 17 1 0 -1.014071 -0.890963 1.728754 18 8 0 -1.353020 1.324295 -0.382072 19 8 0 -3.215866 -0.372276 0.179287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422825 1.402188 0.000000 4 C 2.798589 2.432904 1.410579 0.000000 5 C 2.423508 2.804899 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801544 2.421546 1.397846 7 H 4.058177 2.669044 2.172639 3.432186 4.597297 8 H 1.089431 2.156646 3.409559 3.888016 3.409599 9 H 2.157316 1.088204 2.163875 3.421268 3.893093 10 C 3.792306 2.518805 1.481158 2.485381 3.773891 11 C 4.300585 3.792534 2.498488 1.503299 2.537907 12 H 3.409831 3.894292 3.421222 2.161372 1.089417 13 H 2.159784 3.410115 3.890205 3.407646 2.158003 14 S 4.926169 3.853228 2.703769 3.055795 4.336123 15 H 4.866063 4.616514 3.444854 2.195131 2.695965 16 H 4.843800 4.206030 2.883726 2.179816 3.256039 17 H 4.419177 3.206759 2.153847 2.884984 4.196354 18 O 4.925302 4.208043 2.897999 2.396449 3.515793 19 O 6.210335 5.029814 3.861203 4.238387 5.593791 6 7 8 9 10 6 C 0.000000 7 H 4.844410 0.000000 8 H 2.159535 4.749124 0.000000 9 H 3.409943 2.439207 2.482007 0.000000 10 C 4.281707 1.104319 4.672148 2.746312 0.000000 11 C 3.813887 3.918164 5.389907 4.661192 2.823737 12 H 2.158542 5.553467 4.307525 4.982482 4.645079 13 H 1.088689 5.914337 2.486056 4.306822 5.370201 14 S 5.123112 2.431393 5.859383 4.194306 1.844287 15 H 4.084657 5.001348 5.937128 5.569823 3.916741 16 H 4.466120 3.975813 5.914789 4.970325 2.892877 17 H 4.816937 1.750878 5.305255 3.421048 1.108867 18 O 4.647502 3.686820 5.975672 4.904838 2.725758 19 O 6.447434 2.997366 7.130899 5.221676 2.630090 11 12 13 14 15 11 C 0.000000 12 H 2.761086 0.000000 13 H 4.692742 2.483896 0.000000 14 S 2.716096 4.959406 6.149914 0.000000 15 H 1.108908 2.465250 4.775768 3.583664 0.000000 16 H 1.106860 3.483470 5.360249 3.060822 1.803844 17 H 2.932482 4.973988 5.888124 2.457535 4.027324 18 O 1.431284 3.813579 5.564039 1.693491 1.992746 19 O 3.590076 6.155760 7.493582 1.460234 4.416682 16 17 18 19 16 H 0.000000 17 H 2.570438 0.000000 18 O 2.080242 3.078610 0.000000 19 O 3.545403 2.741857 2.581409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522157 0.7036598 0.5779674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611770066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774258780605E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234218 0.000105170 0.000284669 2 6 0.000184734 0.000022959 -0.000234817 3 6 0.000036207 -0.000078553 -0.000409504 4 6 0.000025351 -0.000061200 -0.000164328 5 6 0.000080118 0.000024285 0.000309860 6 6 0.000226406 0.000129188 0.000556264 7 1 0.000013381 0.000005709 -0.000091625 8 1 0.000022781 0.000016179 0.000041033 9 1 0.000019825 0.000004864 -0.000038815 10 6 0.000020004 -0.000278811 -0.000606219 11 6 -0.000062677 -0.000107986 -0.000348167 12 1 0.000001810 0.000000301 0.000043085 13 1 0.000009111 0.000012104 0.000085899 14 16 -0.001119528 0.000031778 0.000180723 15 1 -0.000005169 -0.000008907 -0.000027766 16 1 -0.000018687 -0.000008416 -0.000036467 17 1 0.000017855 -0.000070543 -0.000066419 18 8 0.000142744 -0.000263141 -0.000716398 19 8 0.000171513 0.000525020 0.001238992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238992 RMS 0.000304094 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016707147 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.22269 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.944198 -1.084904 -0.231155 2 6 0 1.674208 -1.560266 0.103893 3 6 0 0.631404 -0.655666 0.350504 4 6 0 0.874844 0.731309 0.270038 5 6 0 2.148885 1.198462 -0.068893 6 6 0 3.181797 0.290948 -0.320416 7 1 0 -0.873655 -2.208236 0.556019 8 1 0 3.752057 -1.789260 -0.426316 9 1 0 1.495512 -2.631540 0.172018 10 6 0 -0.740557 -1.117250 0.664602 11 6 0 -0.280949 1.666282 0.492946 12 1 0 2.336186 2.269017 -0.144133 13 1 0 4.171716 0.655783 -0.589073 14 16 0 -1.920925 -0.271053 -0.471993 15 1 0 -0.061496 2.715685 0.209692 16 1 0 -0.645787 1.643815 1.537679 17 1 0 -1.011214 -0.906717 1.719349 18 8 0 -1.350643 1.320479 -0.393039 19 8 0 -3.214872 -0.364389 0.198813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423136 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804595 2.432372 1.398673 0.000000 6 C 1.399068 2.424842 2.801913 2.421691 1.397767 7 H 4.056787 2.667562 2.172075 3.432194 4.596939 8 H 1.089422 2.156622 3.409833 3.887998 3.409456 9 H 2.157156 1.088210 2.163935 3.421051 3.892794 10 C 3.792210 2.518283 1.481214 2.486438 3.774839 11 C 4.300573 3.792706 2.498824 1.503237 2.537443 12 H 3.409698 3.893988 3.421216 2.161390 1.089418 13 H 2.159838 3.410076 3.890567 3.407806 2.157993 14 S 4.938602 3.862473 2.709024 3.061318 4.345725 15 H 4.865494 4.616018 3.444698 2.195022 2.695433 16 H 4.843829 4.207641 2.885864 2.179885 3.254167 17 H 4.413786 3.201299 2.152896 2.888052 4.197120 18 O 4.925214 4.206584 2.895948 2.395743 3.516625 19 O 6.215961 5.034108 3.860271 4.234549 5.593216 6 7 8 9 10 6 C 0.000000 7 H 4.843630 0.000000 8 H 2.159555 4.747392 0.000000 9 H 3.409837 2.437128 2.481821 0.000000 10 C 4.282306 1.104425 4.671754 2.745126 0.000000 11 C 3.813622 3.920098 5.389894 4.661554 2.826439 12 H 2.158446 5.553295 4.307427 4.982183 4.646204 13 H 1.088678 5.913510 2.486129 4.306718 5.370826 14 S 5.135815 2.430280 5.872799 4.202224 1.844225 15 H 4.084032 5.002453 5.936516 5.569426 3.919114 16 H 4.464657 3.981692 5.914753 4.972810 2.897365 17 H 4.814186 1.751060 5.298256 3.413637 1.109085 18 O 4.648464 3.685112 5.975711 4.902890 2.726413 19 O 6.451081 3.001444 7.138568 5.227658 2.627926 11 12 13 14 15 11 C 0.000000 12 H 2.760174 0.000000 13 H 4.692345 2.483881 0.000000 14 S 2.715492 4.968144 6.163847 0.000000 15 H 1.108891 2.464465 4.775071 3.583682 0.000000 16 H 1.106832 3.480163 5.357948 3.054747 1.803843 17 H 2.942393 4.976238 5.884979 2.456343 4.037676 18 O 1.431361 3.815021 5.565671 1.692463 1.992934 19 O 3.580229 6.153592 7.498213 1.460476 4.408033 16 17 18 19 16 H 0.000000 17 H 2.582974 0.000000 18 O 2.080635 3.088332 0.000000 19 O 3.525003 2.731714 2.581554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586690 0.7023267 0.5769070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369538838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775806736589E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207685 0.000101418 0.000254694 2 6 0.000168458 0.000023383 -0.000229839 3 6 0.000030932 -0.000071384 -0.000379995 4 6 0.000021176 -0.000056105 -0.000144371 5 6 0.000067822 0.000023800 0.000307782 6 6 0.000202418 0.000121080 0.000526535 7 1 0.000012646 0.000007249 -0.000085991 8 1 0.000020352 0.000015099 0.000036095 9 1 0.000018426 0.000005411 -0.000038085 10 6 0.000015877 -0.000263893 -0.000566753 11 6 -0.000065197 -0.000101454 -0.000334026 12 1 0.000000860 -0.000000290 0.000042878 13 1 0.000006597 0.000010811 0.000081262 14 16 -0.001042917 0.000017901 0.000187137 15 1 -0.000005346 -0.000008560 -0.000027012 16 1 -0.000018955 -0.000007361 -0.000035914 17 1 0.000016928 -0.000066776 -0.000064139 18 8 0.000142790 -0.000263202 -0.000694593 19 8 0.000199448 0.000512874 0.001164336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164336 RMS 0.000287455 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017709774 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49198 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948974 -1.082743 -0.225989 2 6 0 1.677186 -1.560060 0.099083 3 6 0 0.631890 -0.657232 0.342475 4 6 0 0.874709 0.730040 0.267192 5 6 0 2.150572 1.199274 -0.062312 6 6 0 3.186096 0.293600 -0.309243 7 1 0 -0.870818 -2.213073 0.534182 8 1 0 3.758699 -1.785843 -0.417860 9 1 0 1.499032 -2.631714 0.162583 10 6 0 -0.739746 -1.122748 0.652459 11 6 0 -0.282423 1.664260 0.485855 12 1 0 2.337274 2.270223 -0.133336 13 1 0 4.177577 0.660108 -0.569691 14 16 0 -1.928444 -0.270930 -0.471081 15 1 0 -0.062775 2.713627 0.202693 16 1 0 -0.650928 1.642141 1.529274 17 1 0 -1.008413 -0.922514 1.709945 18 8 0 -1.348166 1.316473 -0.404251 19 8 0 -3.213422 -0.356254 0.218304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423445 1.402491 0.000000 4 C 2.798569 2.432445 1.410373 0.000000 5 C 2.423187 2.804294 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802282 2.421832 1.397687 7 H 4.055406 2.666095 2.171526 3.432210 4.596598 8 H 1.089413 2.156596 3.410103 3.887977 3.409313 9 H 2.156996 1.088216 2.163995 3.420836 3.892499 10 C 3.792088 2.517743 1.481277 2.487513 3.775794 11 C 4.300544 3.792875 2.499171 1.503175 2.536959 12 H 3.409566 3.893687 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890929 3.407962 2.157982 14 S 4.950588 3.871371 2.714114 3.066701 4.355107 15 H 4.864856 4.615473 3.444530 2.194915 2.694883 16 H 4.844093 4.209471 2.888119 2.179987 3.252334 17 H 4.408449 3.195901 2.151963 2.891128 4.197863 18 O 4.924777 4.204824 2.893741 2.394977 3.517360 19 O 6.220957 5.037997 3.859072 4.230277 5.592034 6 7 8 9 10 6 C 0.000000 7 H 4.842864 0.000000 8 H 2.159574 4.745666 0.000000 9 H 3.409732 2.435064 2.481634 0.000000 10 C 4.282890 1.104526 4.671326 2.743918 0.000000 11 C 3.813334 3.922022 5.389860 4.661919 2.829190 12 H 2.158351 5.553141 4.307328 4.981887 4.647341 13 H 1.088667 5.912699 2.486200 4.306614 5.371433 14 S 5.148146 2.429207 5.885694 4.209801 1.844163 15 H 4.083353 5.003518 5.935822 5.568978 3.921524 16 H 4.463346 3.987635 5.914999 4.975541 2.901948 17 H 4.811440 1.751255 5.291337 3.406313 1.109303 18 O 4.649175 3.683234 5.975335 4.900614 2.727015 19 O 6.454026 3.005885 7.145551 5.233359 2.625848 11 12 13 14 15 11 C 0.000000 12 H 2.759239 0.000000 13 H 4.691919 2.483866 0.000000 14 S 2.714788 4.976734 6.177383 0.000000 15 H 1.108871 2.463687 4.774317 3.583612 0.000000 16 H 1.106801 3.476796 5.355792 3.048493 1.803836 17 H 2.952433 4.978440 5.881830 2.455177 4.048155 18 O 1.431451 3.816478 5.567048 1.691460 1.993151 19 O 3.569988 6.150793 7.502053 1.460719 4.398976 16 17 18 19 16 H 0.000000 17 H 2.595745 0.000000 18 O 2.081039 3.098116 0.000000 19 O 3.504083 2.721711 2.581622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648299 0.7010823 0.5759343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170602182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777268898592E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184424 0.000097234 0.000229404 2 6 0.000154337 0.000023595 -0.000222668 3 6 0.000026354 -0.000065123 -0.000352939 4 6 0.000017369 -0.000051656 -0.000128332 5 6 0.000056292 0.000022477 0.000301624 6 6 0.000180611 0.000112828 0.000497391 7 1 0.000011934 0.000008849 -0.000080721 8 1 0.000018173 0.000014124 0.000032008 9 1 0.000017227 0.000005889 -0.000036973 10 6 0.000012148 -0.000249766 -0.000530081 11 6 -0.000066183 -0.000095028 -0.000319875 12 1 -0.000000066 -0.000000904 0.000042091 13 1 0.000004270 0.000009537 0.000076761 14 16 -0.000970466 0.000007870 0.000192387 15 1 -0.000005398 -0.000008215 -0.000026309 16 1 -0.000018741 -0.000006323 -0.000035113 17 1 0.000016130 -0.000063238 -0.000062170 18 8 0.000138404 -0.000259916 -0.000666133 19 8 0.000223182 0.000497767 0.001089649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089649 RMS 0.000271066 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018852407 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.76128 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953526 -1.080571 -0.221038 2 6 0 1.680044 -1.559827 0.094160 3 6 0 0.632323 -0.658774 0.334551 4 6 0 0.874492 0.728787 0.264499 5 6 0 2.152121 1.200087 -0.055512 6 6 0 3.190174 0.296247 -0.298053 7 1 0 -0.867994 -2.217824 0.512349 8 1 0 3.765038 -1.782422 -0.409864 9 1 0 1.502446 -2.631850 0.152916 10 6 0 -0.738966 -1.128261 0.640390 11 6 0 -0.283992 1.662274 0.478664 12 1 0 2.338226 2.271421 -0.122167 13 1 0 4.183150 0.664411 -0.550297 14 16 0 -1.935808 -0.270879 -0.470092 15 1 0 -0.064130 2.711561 0.195459 16 1 0 -0.656297 1.640662 1.520712 17 1 0 -1.005652 -0.938393 1.700512 18 8 0 -1.345648 1.312311 -0.415624 19 8 0 -3.211526 -0.347900 0.237741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423753 1.402641 0.000000 4 C 2.798555 2.432217 1.410276 0.000000 5 C 2.423025 2.803994 2.432550 1.398881 0.000000 6 C 1.399129 2.424734 2.802651 2.421970 1.397607 7 H 4.054037 2.664646 2.170991 3.432230 4.596267 8 H 1.089404 2.156569 3.410373 3.887955 3.409168 9 H 2.156837 1.088222 2.164055 3.420622 3.892205 10 C 3.791943 2.517186 1.481347 2.488608 3.776754 11 C 4.300501 3.793048 2.499533 1.503113 2.536456 12 H 3.409432 3.893387 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891291 3.408116 2.157971 14 S 4.962179 3.879968 2.719047 3.071928 4.364262 15 H 4.864154 4.614885 3.444351 2.194806 2.694311 16 H 4.844547 4.211493 2.890489 2.180115 3.250508 17 H 4.403143 3.190534 2.151046 2.894230 4.198601 18 O 4.924089 4.202840 2.891420 2.394178 3.518048 19 O 6.225364 5.041511 3.857615 4.225578 5.590256 6 7 8 9 10 6 C 0.000000 7 H 4.842110 0.000000 8 H 2.159591 4.743948 0.000000 9 H 3.409626 2.433022 2.481446 0.000000 10 C 4.283461 1.104622 4.670869 2.742688 0.000000 11 C 3.813023 3.923946 5.389810 4.662292 2.832003 12 H 2.158255 5.552997 4.307227 4.981593 4.648488 13 H 1.088656 5.911899 2.486269 4.306509 5.372023 14 S 5.160128 2.428171 5.898139 4.217098 1.844101 15 H 4.082621 5.004543 5.935051 5.568484 3.923978 16 H 4.462140 3.993686 5.915474 4.978494 2.906672 17 H 4.808696 1.751464 5.284464 3.399030 1.109518 18 O 4.649719 3.681187 5.974656 4.898090 2.727567 19 O 6.456296 3.010675 7.151901 5.238812 2.623860 11 12 13 14 15 11 C 0.000000 12 H 2.758276 0.000000 13 H 4.691465 2.483852 0.000000 14 S 2.713985 4.985149 6.190545 0.000000 15 H 1.108850 2.462910 4.773506 3.583446 0.000000 16 H 1.106771 3.473338 5.353727 3.042112 1.803824 17 H 2.962630 4.980622 5.878672 2.454036 4.058795 18 O 1.431551 3.817976 5.568259 1.690487 1.993392 19 O 3.559395 6.147367 7.505132 1.460964 4.389555 16 17 18 19 16 H 0.000000 17 H 2.608813 0.000000 18 O 2.081446 3.107941 0.000000 19 O 3.482756 2.711874 2.581605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707042 0.6999191 0.5750411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009606103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778646310670E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163858 0.000092621 0.000208057 2 6 0.000141978 0.000023629 -0.000213584 3 6 0.000022389 -0.000059585 -0.000327892 4 6 0.000014040 -0.000047685 -0.000115515 5 6 0.000045563 0.000020492 0.000291998 6 6 0.000160718 0.000104473 0.000468644 7 1 0.000011243 0.000010549 -0.000075742 8 1 0.000016193 0.000013217 0.000028638 9 1 0.000016186 0.000006295 -0.000035530 10 6 0.000008728 -0.000236192 -0.000495748 11 6 -0.000065799 -0.000088655 -0.000305513 12 1 -0.000000951 -0.000001519 0.000040802 13 1 0.000002103 0.000008282 0.000072357 14 16 -0.000901738 0.000001137 0.000196542 15 1 -0.000005337 -0.000007864 -0.000025610 16 1 -0.000018137 -0.000005314 -0.000034063 17 1 0.000015440 -0.000059877 -0.000060505 18 8 0.000130534 -0.000253594 -0.000632400 19 8 0.000242987 0.000479590 0.001015064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015064 RMS 0.000254837 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020169496 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03058 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957887 -1.078396 -0.216245 2 6 0 1.682803 -1.559572 0.089156 3 6 0 0.632707 -0.660299 0.326706 4 6 0 0.874192 0.727540 0.261909 5 6 0 2.153532 1.200891 -0.048545 6 6 0 3.194047 0.298879 -0.286840 7 1 0 -0.865180 -2.222492 0.490449 8 1 0 3.771124 -1.778999 -0.402212 9 1 0 1.505783 -2.631951 0.143078 10 6 0 -0.738213 -1.133800 0.628356 11 6 0 -0.285637 1.660324 0.471371 12 1 0 2.339031 2.272601 -0.110715 13 1 0 4.188451 0.668684 -0.530879 14 16 0 -1.943030 -0.270879 -0.469026 15 1 0 -0.065542 2.709488 0.187971 16 1 0 -0.661812 1.639391 1.512012 17 1 0 -1.002919 -0.954396 1.691019 18 8 0 -1.343138 1.308024 -0.427085 19 8 0 -3.209192 -0.339355 0.257112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424059 1.402791 0.000000 4 C 2.798540 2.431991 1.410182 0.000000 5 C 2.422862 2.803694 2.432642 1.398983 0.000000 6 C 1.399157 2.424680 2.803021 2.422108 1.397527 7 H 4.052680 2.663216 2.170467 3.432250 4.595942 8 H 1.089396 2.156542 3.410641 3.887932 3.409022 9 H 2.156677 1.088228 2.164114 3.420411 3.891911 10 C 3.791778 2.516613 1.481425 2.489723 3.777719 11 C 4.300448 3.793228 2.499916 1.503051 2.535929 12 H 3.409296 3.893088 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891653 3.408268 2.157959 14 S 4.973426 3.888310 2.723832 3.076986 4.373182 15 H 4.863392 4.614255 3.444164 2.194694 2.693714 16 H 4.845148 4.213680 2.892975 2.180260 3.248658 17 H 4.397842 3.185169 2.150143 2.897380 4.199348 18 O 4.923238 4.200705 2.889024 2.393371 3.518731 19 O 6.229215 5.044676 3.855910 4.220464 5.587897 6 7 8 9 10 6 C 0.000000 7 H 4.841365 0.000000 8 H 2.159608 4.742240 0.000000 9 H 3.409521 2.431006 2.481257 0.000000 10 C 4.284020 1.104713 4.670383 2.741436 0.000000 11 C 3.812692 3.925876 5.389750 4.662681 2.834889 12 H 2.158159 5.552858 4.307125 4.981299 4.649648 13 H 1.088646 5.911108 2.486337 4.306404 5.372597 14 S 5.171786 2.427168 5.910198 4.224173 1.844034 15 H 4.081838 5.005531 5.934209 5.567948 3.926485 16 H 4.460997 3.999886 5.916128 4.981647 2.911575 17 H 4.805949 1.751687 5.277601 3.391739 1.109733 18 O 4.650171 3.678975 5.973776 4.895389 2.728074 19 O 6.457918 3.015800 7.157660 5.244044 2.621966 11 12 13 14 15 11 C 0.000000 12 H 2.757280 0.000000 13 H 4.690983 2.483836 0.000000 14 S 2.713088 4.993368 6.203359 0.000000 15 H 1.108829 2.462125 4.772639 3.583182 0.000000 16 H 1.106742 3.469763 5.351703 3.035649 1.803810 17 H 2.973012 4.982809 5.875504 2.452917 4.069628 18 O 1.431658 3.819537 5.569381 1.689546 1.993651 19 O 3.548492 6.143321 7.507476 1.461210 4.379813 16 17 18 19 16 H 0.000000 17 H 2.622237 0.000000 18 O 2.081851 3.117797 0.000000 19 O 3.461121 2.702223 2.581500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762961 0.6988301 0.5742196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881551862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779939515002E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145458 0.000087582 0.000189974 2 6 0.000131080 0.000023505 -0.000202878 3 6 0.000018946 -0.000054591 -0.000304444 4 6 0.000011233 -0.000044066 -0.000105263 5 6 0.000035681 0.000018006 0.000279465 6 6 0.000142501 0.000096091 0.000440125 7 1 0.000010568 0.000012377 -0.000070982 8 1 0.000014374 0.000012354 0.000025851 9 1 0.000015268 0.000006630 -0.000033809 10 6 0.000005567 -0.000222977 -0.000463296 11 6 -0.000064213 -0.000082314 -0.000290781 12 1 -0.000001777 -0.000002115 0.000039104 13 1 0.000000073 0.000007044 0.000068017 14 16 -0.000836293 -0.000002858 0.000199632 15 1 -0.000005177 -0.000007506 -0.000024874 16 1 -0.000017228 -0.000004347 -0.000032776 17 1 0.000014840 -0.000056646 -0.000059128 18 8 0.000120053 -0.000244589 -0.000594662 19 8 0.000259047 0.000458419 0.000940724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940724 RMS 0.000238713 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021697751 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29988 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.962084 -1.076222 -0.211556 2 6 0 1.685483 -1.559299 0.084099 3 6 0 0.633047 -0.661813 0.318913 4 6 0 0.873808 0.726295 0.259379 5 6 0 2.154803 1.201676 -0.041458 6 6 0 3.197730 0.301489 -0.275601 7 1 0 -0.862375 -2.227079 0.468413 8 1 0 3.776999 -1.775580 -0.394797 9 1 0 1.509069 -2.632019 0.133126 10 6 0 -0.737485 -1.139370 0.616319 11 6 0 -0.287344 1.658416 0.463971 12 1 0 2.339681 2.273750 -0.099058 13 1 0 4.193499 0.672916 -0.511426 14 16 0 -1.950119 -0.270913 -0.467884 15 1 0 -0.066993 2.707406 0.180213 16 1 0 -0.667402 1.638335 1.503188 17 1 0 -1.000202 -0.970563 1.681432 18 8 0 -1.340679 1.303642 -0.438571 19 8 0 -3.206430 -0.330652 0.276407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424366 1.402940 0.000000 4 C 2.798525 2.431764 1.410090 0.000000 5 C 2.422696 2.803392 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803390 2.422246 1.397446 7 H 4.051335 2.661806 2.169953 3.432265 4.595617 8 H 1.089388 2.156515 3.410908 3.887910 3.408874 9 H 2.156516 1.088234 2.164173 3.420200 3.891615 10 C 3.791593 2.516023 1.481509 2.490859 3.778690 11 C 4.300391 3.793420 2.500324 1.502991 2.535380 12 H 3.409158 3.892786 3.421232 2.161453 1.089422 13 H 2.160043 3.409923 3.892015 3.408421 2.157947 14 S 4.984372 3.896438 2.728479 3.081866 4.381865 15 H 4.862575 4.613587 3.443970 2.194579 2.693091 16 H 4.845858 4.216011 2.895575 2.180415 3.246759 17 H 4.392525 3.179777 2.149252 2.900598 4.200122 18 O 4.922302 4.198484 2.886587 2.392575 3.519444 19 O 6.232540 5.047511 3.853966 4.214946 5.584970 6 7 8 9 10 6 C 0.000000 7 H 4.840627 0.000000 8 H 2.159624 4.740546 0.000000 9 H 3.409414 2.429020 2.481068 0.000000 10 C 4.284567 1.104801 4.669870 2.740160 0.000000 11 C 3.812343 3.927818 5.389684 4.663088 2.837859 12 H 2.158061 5.552716 4.307020 4.981003 4.650818 13 H 1.088635 5.910323 2.486405 4.306298 5.373154 14 S 5.183143 2.426196 5.921929 4.231077 1.843962 15 H 4.081007 5.006480 5.933303 5.567374 3.929051 16 H 4.459876 4.006270 5.916914 4.984979 2.916692 17 H 4.803199 1.751925 5.270714 3.384394 1.109946 18 O 4.650594 3.676600 5.972784 4.892579 2.728543 19 O 6.458915 3.021241 7.162864 5.249071 2.620164 11 12 13 14 15 11 C 0.000000 12 H 2.756247 0.000000 13 H 4.690475 2.483819 0.000000 14 S 2.712100 5.001373 6.215847 0.000000 15 H 1.108807 2.461327 4.771719 3.582817 0.000000 16 H 1.106716 3.466049 5.349679 3.029145 1.803793 17 H 2.983606 4.985030 5.872322 2.451818 4.080685 18 O 1.431768 3.821182 5.570479 1.688639 1.993921 19 O 3.537321 6.138667 7.509113 1.461457 4.369796 16 17 18 19 16 H 0.000000 17 H 2.636072 0.000000 18 O 2.082246 3.127674 0.000000 19 O 3.439268 2.692773 2.581306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816079 0.6978091 0.5734628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781866651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781148774511E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128830 0.000082169 0.000174486 2 6 0.000121319 0.000023256 -0.000190845 3 6 0.000015958 -0.000050031 -0.000282241 4 6 0.000009010 -0.000040676 -0.000096997 5 6 0.000026621 0.000015171 0.000264593 6 6 0.000125764 0.000087723 0.000411708 7 1 0.000009910 0.000014350 -0.000066372 8 1 0.000012680 0.000011515 0.000023543 9 1 0.000014442 0.000006892 -0.000031850 10 6 0.000002623 -0.000209974 -0.000432286 11 6 -0.000061622 -0.000076001 -0.000275565 12 1 -0.000002531 -0.000002677 0.000037061 13 1 -0.000001831 0.000005830 0.000063721 14 16 -0.000773734 -0.000004647 0.000201654 15 1 -0.000004935 -0.000007139 -0.000024070 16 1 -0.000016093 -0.000003433 -0.000031277 17 1 0.000014310 -0.000053499 -0.000058019 18 8 0.000107763 -0.000233293 -0.000554034 19 8 0.000271516 0.000434464 0.000866791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866791 RMS 0.000222674 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023483409 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56919 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966140 -1.074056 -0.206924 2 6 0 1.688100 -1.559012 0.079017 3 6 0 0.633345 -0.663318 0.311151 4 6 0 0.873342 0.725045 0.256869 5 6 0 2.155936 1.202435 -0.034292 6 6 0 3.201234 0.304069 -0.264332 7 1 0 -0.859578 -2.231582 0.446175 8 1 0 3.782700 -1.772170 -0.387521 9 1 0 1.512325 -2.632057 0.123112 10 6 0 -0.736778 -1.144980 0.604243 11 6 0 -0.289096 1.656551 0.456462 12 1 0 2.340170 2.274860 -0.087265 13 1 0 4.198306 0.677099 -0.491926 14 16 0 -1.957088 -0.270963 -0.466666 15 1 0 -0.068465 2.705318 0.172175 16 1 0 -0.673006 1.637501 1.494258 17 1 0 -0.997491 -0.986931 1.671717 18 8 0 -1.338308 1.299195 -0.450032 19 8 0 -3.203246 -0.321823 0.295622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424673 1.403090 0.000000 4 C 2.798513 2.431538 1.409999 0.000000 5 C 2.422528 2.803087 2.432827 1.399187 0.000000 6 C 1.399211 2.424568 2.803761 2.422387 1.397365 7 H 4.050003 2.660417 2.169447 3.432272 4.595285 8 H 1.089380 2.156488 3.411177 3.887890 3.408725 9 H 2.156356 1.088241 2.164231 3.419989 3.891316 10 C 3.791389 2.515416 1.481600 2.492017 3.779666 11 C 4.300332 3.793628 2.500761 1.502931 2.534805 12 H 3.409016 3.892482 3.421239 2.161467 1.089424 13 H 2.160094 3.409883 3.892377 3.408575 2.157935 14 S 4.995057 3.904386 2.732999 3.086562 4.390309 15 H 4.861708 4.612884 3.443771 2.194459 2.692441 16 H 4.846643 4.218462 2.898287 2.180573 3.244790 17 H 4.387170 3.174330 2.148370 2.903906 4.200940 18 O 4.921351 4.196234 2.884142 2.391809 3.520219 19 O 6.235361 5.050031 3.851791 4.209038 5.581490 6 7 8 9 10 6 C 0.000000 7 H 4.839891 0.000000 8 H 2.159640 4.738866 0.000000 9 H 3.409305 2.427071 2.480878 0.000000 10 C 4.285103 1.104885 4.669330 2.738859 0.000000 11 C 3.811975 3.929776 5.389615 4.663518 2.840922 12 H 2.157963 5.552564 4.306913 4.980705 4.652000 13 H 1.088625 5.909539 2.486473 4.306191 5.373697 14 S 5.194217 2.425249 5.933384 4.237856 1.843884 15 H 4.080131 5.007386 5.932337 5.566765 3.931681 16 H 4.458747 4.012866 5.917792 4.988471 2.922053 17 H 4.800444 1.752179 5.263772 3.376951 1.110158 18 O 4.651043 3.674065 5.971759 4.889718 2.728979 19 O 6.459308 3.026983 7.167540 5.253908 2.618453 11 12 13 14 15 11 C 0.000000 12 H 2.755174 0.000000 13 H 4.689940 2.483799 0.000000 14 S 2.711028 5.009150 6.228028 0.000000 15 H 1.108787 2.460513 4.770748 3.582354 0.000000 16 H 1.106694 3.462178 5.347615 3.022635 1.803775 17 H 2.994439 4.987312 5.869128 2.450738 4.091994 18 O 1.431880 3.822921 5.571611 1.687768 1.994198 19 O 3.525919 6.133419 7.510063 1.461704 4.359550 16 17 18 19 16 H 0.000000 17 H 2.650364 0.000000 18 O 2.082628 3.137570 0.000000 19 O 3.417279 2.683535 2.581025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866400 0.6968509 0.5727646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706438656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782274244861E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113624 0.000076426 0.000161015 2 6 0.000112464 0.000022899 -0.000177754 3 6 0.000013355 -0.000045798 -0.000260978 4 6 0.000007372 -0.000037433 -0.000090182 5 6 0.000018403 0.000012123 0.000247876 6 6 0.000110336 0.000079445 0.000383316 7 1 0.000009266 0.000016480 -0.000061848 8 1 0.000011079 0.000010691 0.000021603 9 1 0.000013679 0.000007085 -0.000029714 10 6 -0.000000156 -0.000197061 -0.000402357 11 6 -0.000058213 -0.000069730 -0.000259801 12 1 -0.000003208 -0.000003194 0.000034750 13 1 -0.000003621 0.000004643 0.000059440 14 16 -0.000713744 -0.000004755 0.000202679 15 1 -0.000004629 -0.000006766 -0.000023173 16 1 -0.000014797 -0.000002583 -0.000029596 17 1 0.000013838 -0.000050396 -0.000057155 18 8 0.000094368 -0.000220114 -0.000511510 19 8 0.000280583 0.000408039 0.000793388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793388 RMS 0.000206727 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025590700 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.83849 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970074 -1.071903 -0.202304 2 6 0 1.690667 -1.558714 0.073935 3 6 0 0.633606 -0.664819 0.303401 4 6 0 0.872794 0.723789 0.254347 5 6 0 2.156931 1.203161 -0.027084 6 6 0 3.204571 0.306611 -0.253030 7 1 0 -0.856787 -2.235997 0.423669 8 1 0 3.788254 -1.768774 -0.380299 9 1 0 1.515568 -2.632068 0.113086 10 6 0 -0.736092 -1.150633 0.592093 11 6 0 -0.290880 1.654734 0.448843 12 1 0 2.340494 2.275923 -0.075401 13 1 0 4.202886 0.681225 -0.472375 14 16 0 -1.963945 -0.271013 -0.465372 15 1 0 -0.069940 2.703224 0.163851 16 1 0 -0.678571 1.636895 1.485235 17 1 0 -0.994781 -1.003535 1.661842 18 8 0 -1.336056 1.294709 -0.461424 19 8 0 -3.199645 -0.312901 0.314754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424982 1.403240 0.000000 4 C 2.798504 2.431313 1.409910 0.000000 5 C 2.422358 2.802777 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804131 2.422530 1.397284 7 H 4.048682 2.659051 2.168949 3.432266 4.594941 8 H 1.089372 2.156461 3.411447 3.887873 3.408574 9 H 2.156195 1.088247 2.164289 3.419779 3.891012 10 C 3.791165 2.514792 1.481699 2.493199 3.780649 11 C 4.300274 3.793854 2.501230 1.502871 2.534206 12 H 3.408872 3.892173 3.421245 2.161481 1.089425 13 H 2.160143 3.409842 3.892739 3.408731 2.157923 14 S 5.005515 3.912188 2.737402 3.091070 4.398511 15 H 4.860796 4.612151 3.443568 2.194334 2.691765 16 H 4.847472 4.221016 2.901108 2.180729 3.242731 17 H 4.381757 3.168802 2.147495 2.907323 4.201818 18 O 4.920442 4.194006 2.881714 2.391087 3.521078 19 O 6.237697 5.052247 3.849388 4.202753 5.577473 6 7 8 9 10 6 C 0.000000 7 H 4.839154 0.000000 8 H 2.159655 4.737201 0.000000 9 H 3.409194 2.425161 2.480687 0.000000 10 C 4.285629 1.104966 4.668764 2.737530 0.000000 11 C 3.811592 3.931751 5.389547 4.663974 2.844084 12 H 2.157862 5.552396 4.306803 4.980402 4.653194 13 H 1.088614 5.908754 2.486543 4.306083 5.374225 14 S 5.205026 2.424325 5.944605 4.244550 1.843797 15 H 4.079211 5.008246 5.931318 5.566125 3.934381 16 H 4.457579 4.019698 5.918727 4.992102 2.927682 17 H 4.797685 1.752448 5.256744 3.369364 1.110370 18 O 4.651565 3.671372 5.970768 4.886860 2.729387 19 O 6.459114 3.033009 7.171709 5.258558 2.616831 11 12 13 14 15 11 C 0.000000 12 H 2.754058 0.000000 13 H 4.689380 2.483777 0.000000 14 S 2.709878 5.016688 6.239921 0.000000 15 H 1.108768 2.459679 4.769728 3.581796 0.000000 16 H 1.106676 3.458135 5.345480 3.016151 1.803758 17 H 3.005535 4.989682 5.865922 2.449675 4.103580 18 O 1.431991 3.824763 5.572823 1.686934 1.994475 19 O 3.514326 6.127591 7.510348 1.461952 4.349119 16 17 18 19 16 H 0.000000 17 H 2.665155 0.000000 18 O 2.082992 3.147484 0.000000 19 O 3.395224 2.674518 2.580664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913907 0.6959509 0.5721195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651646154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783316102044E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099586 0.000070436 0.000149044 2 6 0.000104274 0.000022466 -0.000163878 3 6 0.000011077 -0.000041846 -0.000240391 4 6 0.000006311 -0.000034256 -0.000084385 5 6 0.000011016 0.000008980 0.000229809 6 6 0.000096085 0.000071301 0.000354892 7 1 0.000008632 0.000018772 -0.000057354 8 1 0.000009550 0.000009874 0.000019939 9 1 0.000012959 0.000007213 -0.000027442 10 6 -0.000002791 -0.000184143 -0.000373177 11 6 -0.000054175 -0.000063530 -0.000243467 12 1 -0.000003800 -0.000003658 0.000032233 13 1 -0.000005305 0.000003490 0.000055160 14 16 -0.000656003 -0.000003676 0.000202706 15 1 -0.000004274 -0.000006389 -0.000022169 16 1 -0.000013397 -0.000001807 -0.000027768 17 1 0.000013412 -0.000047308 -0.000056512 18 8 0.000080488 -0.000205448 -0.000467933 19 8 0.000286355 0.000379531 0.000720693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720693 RMS 0.000190894 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028100266 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.10779 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973901 -1.069768 -0.197660 2 6 0 1.693195 -1.558409 0.068877 3 6 0 0.633833 -0.666315 0.295648 4 6 0 0.872166 0.722523 0.251785 5 6 0 2.157790 1.203849 -0.019867 6 6 0 3.207747 0.309110 -0.241693 7 1 0 -0.854003 -2.240316 0.400840 8 1 0 3.793686 -1.765401 -0.373054 9 1 0 1.518811 -2.632054 0.103091 10 6 0 -0.735423 -1.156331 0.579839 11 6 0 -0.292684 1.652968 0.441115 12 1 0 2.340651 2.276933 -0.063522 13 1 0 4.207245 0.685286 -0.452771 14 16 0 -1.970700 -0.271050 -0.464002 15 1 0 -0.071406 2.701127 0.155239 16 1 0 -0.684053 1.636521 1.476133 17 1 0 -0.992066 -1.020409 1.651775 18 8 0 -1.333949 1.290210 -0.472712 19 8 0 -3.195633 -0.303919 0.333802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425293 1.403391 0.000000 4 C 2.798499 2.431088 1.409822 0.000000 5 C 2.422185 2.802461 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804501 2.422678 1.397202 7 H 4.047374 2.657709 2.168455 3.432242 4.594579 8 H 1.089364 2.156435 3.411719 3.887861 3.408422 9 H 2.156033 1.088254 2.164346 3.419568 3.890703 10 C 3.790921 2.514147 1.481804 2.494405 3.781637 11 C 4.300221 3.794102 2.501733 1.502814 2.533581 12 H 3.408725 3.891859 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893101 3.408891 2.157911 14 S 5.015772 3.919870 2.741695 3.095388 4.406474 15 H 4.859844 4.611390 3.443362 2.194202 2.691062 16 H 4.848320 4.223654 2.904035 2.180880 3.240569 17 H 4.376271 3.163169 2.146628 2.910867 4.202773 18 O 4.919626 4.191843 2.879328 2.390420 3.522040 19 O 6.239562 5.054164 3.846764 4.196105 5.572933 6 7 8 9 10 6 C 0.000000 7 H 4.838413 0.000000 8 H 2.159670 4.735554 0.000000 9 H 3.409081 2.423295 2.480496 0.000000 10 C 4.286144 1.105045 4.668169 2.736168 0.000000 11 C 3.811193 3.933746 5.389483 4.664460 2.847353 12 H 2.157759 5.552205 4.306690 4.980094 4.654401 13 H 1.088604 5.907963 2.486614 4.305974 5.374738 14 S 5.215584 2.423421 5.955627 4.251190 1.843701 15 H 4.078252 5.009055 5.930252 5.565459 3.937155 16 H 4.456349 4.026785 5.919688 4.995857 2.933599 17 H 4.794922 1.752733 5.249607 3.361596 1.110580 18 O 4.652196 3.668521 5.969868 4.884050 2.729773 19 O 6.458349 3.039302 7.175385 5.263024 2.615296 11 12 13 14 15 11 C 0.000000 12 H 2.752897 0.000000 13 H 4.688795 2.483752 0.000000 14 S 2.708656 5.023977 6.251536 0.000000 15 H 1.108750 2.458824 4.768662 3.581147 0.000000 16 H 1.106663 3.453910 5.343249 3.009720 1.803742 17 H 3.016915 4.992165 5.862708 2.448627 4.115467 18 O 1.432098 3.826715 5.574151 1.686138 1.994749 19 O 3.502575 6.121201 7.509982 1.462201 4.338546 16 17 18 19 16 H 0.000000 17 H 2.680485 0.000000 18 O 2.083337 3.157418 0.000000 19 O 3.373168 2.665730 2.580228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958567 0.6951054 0.5715232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614343923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784274632054E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086467 0.000064241 0.000138108 2 6 0.000096630 0.000021962 -0.000149487 3 6 0.000009085 -0.000038072 -0.000220309 4 6 0.000005786 -0.000031126 -0.000079209 5 6 0.000004477 0.000005828 0.000210802 6 6 0.000082881 0.000063400 0.000326435 7 1 0.000008017 0.000021222 -0.000052842 8 1 0.000008078 0.000009062 0.000018474 9 1 0.000012265 0.000007278 -0.000025073 10 6 -0.000005344 -0.000171213 -0.000344455 11 6 -0.000049648 -0.000057423 -0.000226547 12 1 -0.000004301 -0.000004064 0.000029565 13 1 -0.000006878 0.000002377 0.000050885 14 16 -0.000600330 -0.000001788 0.000201823 15 1 -0.000003893 -0.000006013 -0.000021050 16 1 -0.000011951 -0.000001110 -0.000025824 17 1 0.000013023 -0.000044191 -0.000056065 18 8 0.000066623 -0.000189732 -0.000424058 19 8 0.000289011 0.000349362 0.000648824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648824 RMS 0.000175214 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031116439 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.37710 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977633 -1.067658 -0.192958 2 6 0 1.695692 -1.558099 0.063864 3 6 0 0.634027 -0.667809 0.287880 4 6 0 0.871462 0.721246 0.249160 5 6 0 2.158515 1.204494 -0.012668 6 6 0 3.210770 0.311561 -0.230323 7 1 0 -0.851224 -2.244529 0.377632 8 1 0 3.799012 -1.762055 -0.365722 9 1 0 1.522063 -2.632019 0.093169 10 6 0 -0.734772 -1.162077 0.567453 11 6 0 -0.294498 1.651256 0.433279 12 1 0 2.340640 2.277885 -0.051676 13 1 0 4.211391 0.689275 -0.433114 14 16 0 -1.977358 -0.271062 -0.462555 15 1 0 -0.072847 2.699030 0.146339 16 1 0 -0.689414 1.636381 1.466965 17 1 0 -0.989343 -1.037580 1.641486 18 8 0 -1.332007 1.285719 -0.483867 19 8 0 -3.191214 -0.294907 0.352764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425607 1.403543 0.000000 4 C 2.798500 2.430864 1.409733 0.000000 5 C 2.422010 2.802139 2.433087 1.399496 0.000000 6 C 1.399283 2.424383 2.804871 2.422831 1.397120 7 H 4.046077 2.656392 2.167965 3.432196 4.594195 8 H 1.089357 2.156408 3.411993 3.887854 3.408268 9 H 2.155870 1.088261 2.164404 3.419357 3.890387 10 C 3.790657 2.513482 1.481915 2.495636 3.782632 11 C 4.300175 3.794375 2.502271 1.502757 2.532930 12 H 3.408574 3.891539 3.421248 2.161507 1.089431 13 H 2.160243 3.409753 3.893461 3.409054 2.157898 14 S 5.025851 3.927452 2.745887 3.099514 4.414194 15 H 4.858856 4.610605 3.443154 2.194065 2.690334 16 H 4.849165 4.226361 2.907065 2.181022 3.238293 17 H 4.370696 3.157411 2.145765 2.914555 4.203823 18 O 4.918944 4.189782 2.877005 2.389819 3.523119 19 O 6.240963 5.055785 3.843922 4.189108 5.567885 6 7 8 9 10 6 C 0.000000 7 H 4.837665 0.000000 8 H 2.159686 4.733926 0.000000 9 H 3.408965 2.421479 2.480305 0.000000 10 C 4.286648 1.105122 4.667545 2.734772 0.000000 11 C 3.810781 3.935757 5.389426 4.664978 2.850734 12 H 2.157654 5.551984 4.306574 4.979780 4.655622 13 H 1.088593 5.907164 2.486688 4.305863 5.375236 14 S 5.225902 2.422532 5.966480 4.257805 1.843596 15 H 4.077257 5.009804 5.929146 5.564769 3.940003 16 H 4.455039 4.034141 5.920648 4.999719 2.939821 17 H 4.792160 1.753035 5.242336 3.353607 1.110790 18 O 4.652966 3.665513 5.969107 4.881328 2.730141 19 O 6.457026 3.045849 7.178579 5.267301 2.613844 11 12 13 14 15 11 C 0.000000 12 H 2.751690 0.000000 13 H 4.688185 2.483724 0.000000 14 S 2.707369 5.031010 6.262885 0.000000 15 H 1.108735 2.457945 4.767554 3.580414 0.000000 16 H 1.106656 3.449497 5.340899 3.003363 1.803727 17 H 3.028599 4.994787 5.859490 2.447593 4.127673 18 O 1.432201 3.828775 5.575624 1.685378 1.995017 19 O 3.490701 6.114265 7.508979 1.462450 4.327872 16 17 18 19 16 H 0.000000 17 H 2.696383 0.000000 18 O 2.083660 3.167375 0.000000 19 O 3.351166 2.657179 2.579725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000338 0.6943116 0.5709717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591843666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785150291521E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074121 0.000057930 0.000127821 2 6 0.000089369 0.000021411 -0.000134798 3 6 0.000007336 -0.000034478 -0.000200558 4 6 0.000005755 -0.000027991 -0.000074332 5 6 -0.000001236 0.000002757 0.000191221 6 6 0.000070657 0.000055764 0.000297974 7 1 0.000007413 0.000023834 -0.000048261 8 1 0.000006644 0.000008261 0.000017128 9 1 0.000011582 0.000007293 -0.000022652 10 6 -0.000007785 -0.000158231 -0.000315966 11 6 -0.000044805 -0.000051455 -0.000209121 12 1 -0.000004710 -0.000004409 0.000026820 13 1 -0.000008346 0.000001313 0.000046611 14 16 -0.000546565 0.000000461 0.000199992 15 1 -0.000003496 -0.000005643 -0.000019810 16 1 -0.000010490 -0.000000501 -0.000023801 17 1 0.000012666 -0.000041025 -0.000055800 18 8 0.000053213 -0.000173281 -0.000380452 19 8 0.000288678 0.000317991 0.000577984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577984 RMS 0.000159736 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034782488 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.64640 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981276 -1.065577 -0.188170 2 6 0 1.698164 -1.557787 0.058917 3 6 0 0.634192 -0.669299 0.280088 4 6 0 0.870683 0.719958 0.246454 5 6 0 2.159108 1.205094 -0.005513 6 6 0 3.213644 0.313957 -0.218921 7 1 0 -0.848451 -2.248624 0.353999 8 1 0 3.804243 -1.758745 -0.358248 9 1 0 1.525332 -2.631965 0.083357 10 6 0 -0.734136 -1.167869 0.554910 11 6 0 -0.296312 1.649604 0.425338 12 1 0 2.340463 2.278776 -0.039908 13 1 0 4.215328 0.693185 -0.413410 14 16 0 -1.983926 -0.271038 -0.461032 15 1 0 -0.074252 2.696936 0.137154 16 1 0 -0.694626 1.636479 1.457742 17 1 0 -0.986610 -1.055073 1.630944 18 8 0 -1.330247 1.281259 -0.494869 19 8 0 -3.186391 -0.285895 0.371640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425924 1.403696 0.000000 4 C 2.798507 2.430641 1.409644 0.000000 5 C 2.421832 2.801808 2.433164 1.399602 0.000000 6 C 1.399305 2.424314 2.805240 2.422989 1.397037 7 H 4.044794 2.655104 2.167478 3.432123 4.593782 8 H 1.089349 2.156382 3.412270 3.887854 3.408112 9 H 2.155707 1.088268 2.164461 3.419146 3.890064 10 C 3.790372 2.512793 1.482033 2.496894 3.783635 11 C 4.300137 3.794674 2.502847 1.502703 2.532253 12 H 3.408420 3.891212 3.421243 2.161520 1.089434 13 H 2.160292 3.409704 3.893821 3.409221 2.157886 14 S 5.035770 3.934953 2.749984 3.103450 4.421674 15 H 4.857838 4.609799 3.442944 2.193921 2.689581 16 H 4.849989 4.229124 2.910196 2.181151 3.235894 17 H 4.365021 3.151508 2.144909 2.918405 4.204984 18 O 4.918428 4.187855 2.874761 2.389290 3.524325 19 O 6.241907 5.057111 3.840864 4.181777 5.562342 6 7 8 9 10 6 C 0.000000 7 H 4.836907 0.000000 8 H 2.159702 4.732319 0.000000 9 H 3.408845 2.419719 2.480114 0.000000 10 C 4.287142 1.105199 4.666892 2.733338 0.000000 11 C 3.810355 3.937782 5.389378 4.665530 2.854231 12 H 2.157546 5.551728 4.306456 4.979459 4.656859 13 H 1.088582 5.906354 2.486763 4.305750 5.375720 14 S 5.235988 2.421658 5.977185 4.264415 1.843480 15 H 4.076228 5.010486 5.928004 5.564059 3.942929 16 H 4.453632 4.041774 5.921587 5.003675 2.946360 17 H 4.789402 1.753352 5.234913 3.345365 1.110998 18 O 4.653897 3.662346 5.968523 4.878729 2.730496 19 O 6.455155 3.052635 7.181294 5.271383 2.612473 11 12 13 14 15 11 C 0.000000 12 H 2.750435 0.000000 13 H 4.687550 2.483691 0.000000 14 S 2.706023 5.037781 6.273974 0.000000 15 H 1.108722 2.457042 4.766407 3.579602 0.000000 16 H 1.106655 3.444890 5.338414 2.997100 1.803715 17 H 3.040605 4.997571 5.856274 2.446572 4.140215 18 O 1.432299 3.830945 5.577263 1.684656 1.995274 19 O 3.478735 6.106801 7.507353 1.462697 4.317137 16 17 18 19 16 H 0.000000 17 H 2.712878 0.000000 18 O 2.083959 3.177360 0.000000 19 O 3.329269 2.648871 2.579163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039162 0.6935670 0.5704619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581898601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785943745602E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062438 0.000051579 0.000117887 2 6 0.000082394 0.000020836 -0.000120062 3 6 0.000005775 -0.000031032 -0.000181054 4 6 0.000006182 -0.000024851 -0.000069525 5 6 -0.000006137 -0.000000163 0.000171424 6 6 0.000059338 0.000048453 0.000269551 7 1 0.000006826 0.000026593 -0.000043581 8 1 0.000005242 0.000007475 0.000015853 9 1 0.000010899 0.000007254 -0.000020221 10 6 -0.000010126 -0.000145211 -0.000287502 11 6 -0.000039783 -0.000045666 -0.000191237 12 1 -0.000005028 -0.000004695 0.000024044 13 1 -0.000009705 0.000000304 0.000042339 14 16 -0.000494549 0.000002764 0.000197219 15 1 -0.000003098 -0.000005283 -0.000018456 16 1 -0.000009050 0.000000019 -0.000021730 17 1 0.000012333 -0.000037791 -0.000055691 18 8 0.000040601 -0.000156454 -0.000337627 19 8 0.000285448 0.000285870 0.000508368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508368 RMS 0.000144510 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039280031 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.91571 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984837 -1.063531 -0.183275 2 6 0 1.700613 -1.557475 0.054054 3 6 0 0.634328 -0.670786 0.272267 4 6 0 0.869832 0.718660 0.243653 5 6 0 2.159572 1.205646 0.001577 6 6 0 3.216371 0.316295 -0.207491 7 1 0 -0.845682 -2.252588 0.329901 8 1 0 3.809388 -1.755477 -0.350587 9 1 0 1.528620 -2.631895 0.073690 10 6 0 -0.733517 -1.173707 0.542189 11 6 0 -0.298118 1.648014 0.417294 12 1 0 2.340120 2.279605 -0.028254 13 1 0 4.219059 0.697010 -0.393665 14 16 0 -1.990408 -0.270970 -0.459431 15 1 0 -0.075611 2.694848 0.127687 16 1 0 -0.699665 1.636817 1.448475 17 1 0 -0.983868 -1.072910 1.620123 18 8 0 -1.328680 1.276846 -0.505698 19 8 0 -3.181168 -0.276913 0.390427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426244 1.403852 0.000000 4 C 2.798521 2.430419 1.409553 0.000000 5 C 2.421652 2.801470 2.433236 1.399709 0.000000 6 C 1.399327 2.424240 2.805609 2.423154 1.396954 7 H 4.043523 2.653845 2.166991 3.432017 4.593335 8 H 1.089342 2.156355 3.412551 3.887861 3.407956 9 H 2.155542 1.088276 2.164519 3.418934 3.889732 10 C 3.790065 2.512080 1.482157 2.498180 3.784646 11 C 4.300111 3.795001 2.503462 1.502650 2.531551 12 H 3.408262 3.890877 3.421234 2.161534 1.089438 13 H 2.160342 3.409652 3.894178 3.409394 2.157873 14 S 5.045540 3.942385 2.753992 3.107195 4.428911 15 H 4.856795 4.608975 3.442733 2.193771 2.688804 16 H 4.850777 4.231932 2.913423 2.181267 3.233366 17 H 4.359237 3.145444 2.144057 2.922429 4.206271 18 O 4.918104 4.186086 2.872612 2.388839 3.525663 19 O 6.242397 5.058140 3.837592 4.174123 5.556320 6 7 8 9 10 6 C 0.000000 7 H 4.836137 0.000000 8 H 2.159718 4.730735 0.000000 9 H 3.408722 2.418022 2.479923 0.000000 10 C 4.287627 1.105274 4.666207 2.731862 0.000000 11 C 3.809917 3.939817 5.389341 4.666118 2.857846 12 H 2.157435 5.551430 4.306336 4.979131 4.658112 13 H 1.088572 5.905530 2.486842 4.305635 5.376190 14 S 5.245846 2.420795 5.987757 4.271035 1.843353 15 H 4.075169 5.011090 5.926833 5.563332 3.945931 16 H 4.452116 4.049691 5.922485 5.007713 2.953226 17 H 4.786655 1.753684 5.227322 3.336838 1.111205 18 O 4.655005 3.659018 5.968147 4.876280 2.730841 19 O 6.452744 3.059648 7.183531 5.275260 2.611181 11 12 13 14 15 11 C 0.000000 12 H 2.749131 0.000000 13 H 4.686892 2.483655 0.000000 14 S 2.704624 5.044285 6.284806 0.000000 15 H 1.108712 2.456115 4.765223 3.578720 0.000000 16 H 1.106661 3.440086 5.335781 2.990949 1.803705 17 H 3.052946 5.000539 5.853068 2.445563 4.153107 18 O 1.432389 3.833219 5.579083 1.683971 1.995518 19 O 3.466705 6.098827 7.505111 1.462944 4.306377 16 17 18 19 16 H 0.000000 17 H 2.729991 0.000000 18 O 2.084233 3.187375 0.000000 19 O 3.307520 2.640813 2.578550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074977 0.6928702 0.5699915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582657531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786655889024E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051343 0.000045263 0.000108039 2 6 0.000075624 0.000020250 -0.000105489 3 6 0.000004381 -0.000027738 -0.000161734 4 6 0.000007016 -0.000021691 -0.000064605 5 6 -0.000010256 -0.000002886 0.000151711 6 6 0.000048882 0.000041512 0.000241248 7 1 0.000006256 0.000029486 -0.000038770 8 1 0.000003869 0.000006709 0.000014603 9 1 0.000010209 0.000007171 -0.000017808 10 6 -0.000012378 -0.000132178 -0.000258942 11 6 -0.000034694 -0.000040098 -0.000172984 12 1 -0.000005256 -0.000004921 0.000021278 13 1 -0.000010949 -0.000000645 0.000038081 14 16 -0.000444233 0.000004846 0.000193556 15 1 -0.000002710 -0.000004938 -0.000016991 16 1 -0.000007657 0.000000447 -0.000019641 17 1 0.000012021 -0.000034470 -0.000055718 18 8 0.000029051 -0.000139562 -0.000295980 19 8 0.000279482 0.000253441 0.000440144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444233 RMS 0.000129599 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044881077 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.18501 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988318 -1.061525 -0.178254 2 6 0 1.703043 -1.557166 0.049292 3 6 0 0.634437 -0.672266 0.264412 4 6 0 0.868912 0.717353 0.240747 5 6 0 2.159908 1.206149 0.008586 6 6 0 3.218955 0.318571 -0.196038 7 1 0 -0.842918 -2.256403 0.305304 8 1 0 3.814448 -1.752259 -0.342704 9 1 0 1.531929 -2.631810 0.064198 10 6 0 -0.732913 -1.179587 0.529274 11 6 0 -0.299910 1.646492 0.409152 12 1 0 2.339615 2.280369 -0.016746 13 1 0 4.222586 0.700746 -0.373890 14 16 0 -1.996804 -0.270852 -0.457754 15 1 0 -0.076914 2.692771 0.117946 16 1 0 -0.704511 1.637397 1.439172 17 1 0 -0.981117 -1.091106 1.608997 18 8 0 -1.327316 1.272497 -0.516341 19 8 0 -3.175548 -0.267987 0.409124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426567 1.404009 0.000000 4 C 2.798544 2.430198 1.409461 0.000000 5 C 2.421469 2.801123 2.433301 1.399819 0.000000 6 C 1.399347 2.424162 2.805976 2.423326 1.396870 7 H 4.042267 2.652620 2.166504 3.431873 4.592850 8 H 1.089335 2.156329 3.412835 3.887876 3.407798 9 H 2.155376 1.088284 2.164576 3.418721 3.889393 10 C 3.789735 2.511341 1.482287 2.499494 3.785666 11 C 4.300098 3.795358 2.504116 1.502600 2.530823 12 H 3.408101 3.890534 3.421218 2.161547 1.089442 13 H 2.160391 3.409596 3.894535 3.409572 2.157859 14 S 5.055168 3.949756 2.757914 3.110753 4.435906 15 H 4.855730 4.608136 3.442520 2.193614 2.688006 16 H 4.851518 4.234774 2.916743 2.181368 3.230705 17 H 4.353338 3.139205 2.143211 2.926643 4.207700 18 O 4.917993 4.184496 2.870567 2.388469 3.527135 19 O 6.242432 5.058865 3.834107 4.166162 5.549829 6 7 8 9 10 6 C 0.000000 7 H 4.835353 0.000000 8 H 2.159736 4.729179 0.000000 9 H 3.408596 2.416395 2.479732 0.000000 10 C 4.288101 1.105349 4.665490 2.730341 0.000000 11 C 3.809467 3.941856 5.389318 4.666744 2.861580 12 H 2.157321 5.551083 4.306213 4.978796 4.659383 13 H 1.088561 5.904690 2.486922 4.305518 5.376646 14 S 5.255479 2.419943 5.998205 4.277677 1.843215 15 H 4.074084 5.011605 5.925638 5.562592 3.949009 16 H 4.450483 4.057892 5.923331 5.011821 2.960425 17 H 4.783925 1.754033 5.219550 3.327999 1.111411 18 O 4.656302 3.655526 5.968001 4.874005 2.731179 19 O 6.449802 3.066878 7.185288 5.278919 2.609965 11 12 13 14 15 11 C 0.000000 12 H 2.747777 0.000000 13 H 4.686210 2.483614 0.000000 14 S 2.703180 5.050519 6.295383 0.000000 15 H 1.108705 2.455163 4.764007 3.577774 0.000000 16 H 1.106673 3.435085 5.332991 2.984922 1.803699 17 H 3.065634 5.003713 5.849880 2.444565 4.166358 18 O 1.432471 3.835594 5.581093 1.683322 1.995746 19 O 3.454638 6.090362 7.502263 1.463189 4.295626 16 17 18 19 16 H 0.000000 17 H 2.747741 0.000000 18 O 2.084483 3.197426 0.000000 19 O 3.285956 2.633011 2.577894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107718 0.6922197 0.5695585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592644944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787287856388E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040780 0.000039042 0.000098088 2 6 0.000069031 0.000019666 -0.000091265 3 6 0.000003118 -0.000024579 -0.000142580 4 6 0.000008196 -0.000018531 -0.000059429 5 6 -0.000013605 -0.000005374 0.000132325 6 6 0.000039254 0.000034990 0.000213171 7 1 0.000005703 0.000032499 -0.000033809 8 1 0.000002524 0.000005968 0.000013344 9 1 0.000009510 0.000007050 -0.000015451 10 6 -0.000014536 -0.000119175 -0.000230199 11 6 -0.000029633 -0.000034798 -0.000154450 12 1 -0.000005396 -0.000005092 0.000018556 13 1 -0.000012076 -0.000001527 0.000033854 14 16 -0.000395592 0.000006489 0.000189035 15 1 -0.000002342 -0.000004612 -0.000015428 16 1 -0.000006332 0.000000783 -0.000017559 17 1 0.000011729 -0.000031051 -0.000055864 18 8 0.000018743 -0.000122873 -0.000255837 19 8 0.000270925 0.000221124 0.000373500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395592 RMS 0.000115073 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051973663 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.45432 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991718 -1.059562 -0.173092 2 6 0 1.705453 -1.556861 0.044646 3 6 0 0.634520 -0.673740 0.256524 4 6 0 0.867926 0.716037 0.237729 5 6 0 2.160121 1.206601 0.015497 6 6 0 3.221395 0.320781 -0.184567 7 1 0 -0.840159 -2.260052 0.280179 8 1 0 3.819425 -1.749098 -0.334572 9 1 0 1.535257 -2.631714 0.054908 10 6 0 -0.732325 -1.185504 0.516150 11 6 0 -0.301682 1.645040 0.400916 12 1 0 2.338950 2.281068 -0.005409 13 1 0 4.225908 0.704387 -0.354098 14 16 0 -2.003118 -0.270678 -0.455998 15 1 0 -0.078154 2.690706 0.107936 16 1 0 -0.709152 1.638220 1.429843 17 1 0 -0.978361 -1.109676 1.597541 18 8 0 -1.326160 1.268225 -0.526790 19 8 0 -3.169536 -0.259141 0.427728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426893 1.404169 0.000000 4 C 2.798575 2.429979 1.409366 0.000000 5 C 2.421285 2.800767 2.433358 1.399931 0.000000 6 C 1.399368 2.424079 2.806341 2.423505 1.396784 7 H 4.041028 2.651432 2.166016 3.431685 4.592322 8 H 1.089327 2.156303 3.413123 3.887900 3.407639 9 H 2.155209 1.088293 2.164634 3.418508 3.889045 10 C 3.789382 2.510574 1.482423 2.500837 3.786696 11 C 4.300099 3.795746 2.504808 1.502551 2.530069 12 H 3.407937 3.890183 3.421196 2.161562 1.089447 13 H 2.160441 3.409536 3.894889 3.409756 2.157846 14 S 5.064658 3.957071 2.761754 3.114123 4.442659 15 H 4.854648 4.607286 3.442307 2.193452 2.687189 16 H 4.852203 4.237644 2.920153 2.181452 3.227909 17 H 4.347319 3.132780 2.142371 2.931057 4.209284 18 O 4.918106 4.183100 2.868637 2.388183 3.528743 19 O 6.242012 5.059283 3.830411 4.157904 5.542884 6 7 8 9 10 6 C 0.000000 7 H 4.834553 0.000000 8 H 2.159755 4.727654 0.000000 9 H 3.408465 2.414846 2.479542 0.000000 10 C 4.288567 1.105424 4.664740 2.728772 0.000000 11 C 3.809006 3.943891 5.389308 4.667408 2.865434 12 H 2.157204 5.550681 4.306088 4.978452 4.660674 13 H 1.088550 5.903832 2.487006 4.305399 5.377090 14 S 5.264887 2.419099 6.008534 4.284345 1.843066 15 H 4.072975 5.012017 5.924424 5.561840 3.952162 16 H 4.448726 4.066376 5.924112 5.015990 2.967961 17 H 4.781220 1.754397 5.211590 3.318824 1.111615 18 O 4.657792 3.651867 5.968101 4.871920 2.731511 19 O 6.446333 3.074315 7.186560 5.282346 2.608824 11 12 13 14 15 11 C 0.000000 12 H 2.746375 0.000000 13 H 4.685504 2.483569 0.000000 14 S 2.701696 5.056481 6.305704 0.000000 15 H 1.108701 2.454190 4.762761 3.576773 0.000000 16 H 1.106692 3.429888 5.330039 2.979033 1.803696 17 H 3.078679 5.007110 5.846720 2.443577 4.179975 18 O 1.432544 3.838063 5.583296 1.682708 1.995958 19 O 3.442558 6.081421 7.498815 1.463433 4.284915 16 17 18 19 16 H 0.000000 17 H 2.766140 0.000000 18 O 2.084708 3.207516 0.000000 19 O 3.264613 2.625475 2.577205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137321 0.6916150 0.5691615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610723647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787841023856E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030742 0.000032988 0.000087895 2 6 0.000062577 0.000019095 -0.000077555 3 6 0.000001970 -0.000021574 -0.000123601 4 6 0.000009676 -0.000015373 -0.000053924 5 6 -0.000016231 -0.000007606 0.000113483 6 6 0.000030437 0.000028906 0.000185429 7 1 0.000005168 0.000035613 -0.000028684 8 1 0.000001210 0.000005260 0.000012051 9 1 0.000008800 0.000006897 -0.000013177 10 6 -0.000016596 -0.000106259 -0.000201231 11 6 -0.000024680 -0.000029800 -0.000135748 12 1 -0.000005452 -0.000005209 0.000015912 13 1 -0.000013084 -0.000002340 0.000029673 14 16 -0.000348650 0.000007536 0.000183693 15 1 -0.000002001 -0.000004310 -0.000013779 16 1 -0.000005090 0.000001024 -0.000015509 17 1 0.000011456 -0.000027525 -0.000056111 18 8 0.000009800 -0.000106623 -0.000217434 19 8 0.000259948 0.000189300 0.000308618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348650 RMS 0.000101012 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061137698 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.72362 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995038 -1.057648 -0.167780 2 6 0 1.707841 -1.556561 0.040129 3 6 0 0.634577 -0.675204 0.248603 4 6 0 0.866878 0.714717 0.234597 5 6 0 2.160211 1.207004 0.022300 6 6 0 3.223692 0.322923 -0.173085 7 1 0 -0.837404 -2.263516 0.254505 8 1 0 3.824315 -1.746000 -0.326171 9 1 0 1.538601 -2.631609 0.045844 10 6 0 -0.731754 -1.191455 0.502807 11 6 0 -0.303430 1.643663 0.392590 12 1 0 2.338132 2.281703 0.005734 13 1 0 4.229026 0.707929 -0.334302 14 16 0 -2.009349 -0.270446 -0.454164 15 1 0 -0.079326 2.688657 0.097664 16 1 0 -0.713578 1.639289 1.420493 17 1 0 -0.975601 -1.128628 1.585733 18 8 0 -1.325215 1.264042 -0.537038 19 8 0 -3.163133 -0.250396 0.446235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427223 1.404332 0.000000 4 C 2.798616 2.429761 1.409269 0.000000 5 C 2.421098 2.800402 2.433409 1.400046 0.000000 6 C 1.399388 2.423990 2.806705 2.423691 1.396699 7 H 4.039808 2.650285 2.165525 3.431449 4.591745 8 H 1.089320 2.156276 3.413415 3.887933 3.407479 9 H 2.155040 1.088302 2.164692 3.418294 3.888689 10 C 3.789006 2.509780 1.482564 2.502210 3.787738 11 C 4.300114 3.796165 2.505540 1.502505 2.529291 12 H 3.407770 3.889823 3.421167 2.161576 1.089453 13 H 2.160490 3.409471 3.895240 3.409946 2.157831 14 S 5.074011 3.964330 2.765512 3.117309 4.449169 15 H 4.853553 4.606425 3.442092 2.193283 2.686354 16 H 4.852826 4.240535 2.923650 2.181519 3.224978 17 H 4.341178 3.126160 2.141538 2.935680 4.211035 18 O 4.918453 4.181908 2.866826 2.387981 3.530483 19 O 6.241133 5.059384 3.826502 4.149364 5.535497 6 7 8 9 10 6 C 0.000000 7 H 4.833735 0.000000 8 H 2.159775 4.726164 0.000000 9 H 3.408330 2.413386 2.479352 0.000000 10 C 4.289023 1.105499 4.663956 2.727154 0.000000 11 C 3.808534 3.945914 5.389315 4.668111 2.869408 12 H 2.157084 5.550219 4.305960 4.978101 4.661986 13 H 1.088539 5.902956 2.487092 4.305277 5.377523 14 S 5.274069 2.418262 6.018744 4.291042 1.842905 15 H 4.071846 5.012314 5.923195 5.561079 3.955385 16 H 4.446843 4.075138 5.924821 5.020214 2.975835 17 H 4.778546 1.754776 5.203434 3.309294 1.111817 18 O 4.659477 3.648035 5.968457 4.870040 2.731838 19 O 6.442343 3.081952 7.187341 5.285526 2.607757 11 12 13 14 15 11 C 0.000000 12 H 2.744923 0.000000 13 H 4.684776 2.483519 0.000000 14 S 2.700179 5.062170 6.315766 0.000000 15 H 1.108700 2.453195 4.761489 3.575723 0.000000 16 H 1.106718 3.424497 5.326920 2.973290 1.803698 17 H 3.092087 5.010747 5.843597 2.442599 4.193962 18 O 1.432608 3.840618 5.585693 1.682130 1.996150 19 O 3.430487 6.072024 7.494774 1.463673 4.274272 16 17 18 19 16 H 0.000000 17 H 2.785198 0.000000 18 O 2.084907 3.217647 0.000000 19 O 3.243517 2.618213 2.576488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163723 0.6910556 0.5687997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636064192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788317006224E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021238 0.000027169 0.000077383 2 6 0.000056251 0.000018544 -0.000064500 3 6 0.000000923 -0.000018738 -0.000104845 4 6 0.000011406 -0.000012230 -0.000048054 5 6 -0.000018176 -0.000009564 0.000095362 6 6 0.000022419 0.000023272 0.000158139 7 1 0.000004654 0.000038804 -0.000023388 8 1 -0.000000067 0.000004588 0.000010708 9 1 0.000008082 0.000006718 -0.000011007 10 6 -0.000018552 -0.000093499 -0.000172043 11 6 -0.000019903 -0.000025144 -0.000116983 12 1 -0.000005431 -0.000005279 0.000013371 13 1 -0.000013968 -0.000003081 0.000025558 14 16 -0.000303459 0.000007883 0.000177582 15 1 -0.000001694 -0.000004036 -0.000012055 16 1 -0.000003939 0.000001173 -0.000013510 17 1 0.000011201 -0.000023889 -0.000056444 18 8 0.000002289 -0.000091000 -0.000180955 19 8 0.000246726 0.000158309 0.000245679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303459 RMS 0.000087513 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073272707 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.99293 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998273 -1.055785 -0.162312 2 6 0 1.710205 -1.556268 0.035753 3 6 0 0.634609 -0.676655 0.240654 4 6 0 0.865770 0.713393 0.231349 5 6 0 2.160183 1.207358 0.028986 6 6 0 3.225846 0.324995 -0.161599 7 1 0 -0.834653 -2.266773 0.228266 8 1 0 3.829113 -1.742972 -0.317489 9 1 0 1.541956 -2.631495 0.037026 10 6 0 -0.731199 -1.197433 0.489236 11 6 0 -0.305148 1.642364 0.384179 12 1 0 2.337165 2.282275 0.016668 13 1 0 4.231939 0.711370 -0.314518 14 16 0 -2.015495 -0.270154 -0.452252 15 1 0 -0.080423 2.686627 0.087138 16 1 0 -0.717783 1.640606 1.411130 17 1 0 -0.972843 -1.147967 1.573553 18 8 0 -1.324482 1.259957 -0.547081 19 8 0 -3.156343 -0.241773 0.464642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427557 1.404497 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800028 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807066 2.423885 1.396612 7 H 4.038610 2.649185 2.165031 3.431157 4.591116 8 H 1.089312 2.156250 3.413710 3.887976 3.407318 9 H 2.154869 1.088312 2.164750 3.418080 3.888324 10 C 3.788607 2.508956 1.482711 2.503612 3.788791 11 C 4.300146 3.796617 2.506310 1.502462 2.528488 12 H 3.407601 3.889455 3.421130 2.161592 1.089459 13 H 2.160540 3.409402 3.895589 3.410143 2.157817 14 S 5.083223 3.971533 2.769189 3.120314 4.455437 15 H 4.852447 4.605556 3.441875 2.193109 2.685505 16 H 4.853382 4.243441 2.927230 2.181570 3.221912 17 H 4.334915 3.119340 2.140714 2.940522 4.212967 18 O 4.919036 4.180926 2.865140 2.387862 3.532352 19 O 6.239791 5.059163 3.822383 4.140551 5.527678 6 7 8 9 10 6 C 0.000000 7 H 4.832899 0.000000 8 H 2.159796 4.724716 0.000000 9 H 3.408192 2.412026 2.479162 0.000000 10 C 4.289473 1.105575 4.663139 2.725483 0.000000 11 C 3.808051 3.947916 5.389337 4.668852 2.873500 12 H 2.156961 5.549689 4.305831 4.977742 4.663319 13 H 1.088528 5.902060 2.487181 4.305153 5.377945 14 S 5.283023 2.417432 6.028831 4.297765 1.842733 15 H 4.070699 5.012480 5.921954 5.560310 3.958676 16 H 4.444831 4.084169 5.925453 5.024483 2.984047 17 H 4.775914 1.755170 5.195080 3.299391 1.112017 18 O 4.661355 3.644025 5.969073 4.868372 2.732161 19 O 6.437837 3.089780 7.187623 5.288444 2.606764 11 12 13 14 15 11 C 0.000000 12 H 2.743423 0.000000 13 H 4.684025 2.483465 0.000000 14 S 2.698634 5.067586 6.325567 0.000000 15 H 1.108702 2.452182 4.760193 3.574633 0.000000 16 H 1.106751 3.418914 5.323635 2.967701 1.803703 17 H 3.105860 5.014638 5.840522 2.441631 4.208319 18 O 1.432663 3.843254 5.588278 1.681586 1.996323 19 O 3.418444 6.062188 7.490146 1.463910 4.263721 16 17 18 19 16 H 0.000000 17 H 2.804919 0.000000 18 O 2.085082 3.227822 0.000000 19 O 3.222695 2.611234 2.575750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186870 0.6905414 0.5684724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668100220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788717650683E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012276 0.000021628 0.000066524 2 6 0.000050072 0.000018022 -0.000052217 3 6 -0.000000033 -0.000016082 -0.000086352 4 6 0.000013333 -0.000009130 -0.000041814 5 6 -0.000019483 -0.000011245 0.000078087 6 6 0.000015199 0.000018102 0.000131415 7 1 0.000004158 0.000042051 -0.000017918 8 1 -0.000001301 0.000003960 0.000009300 9 1 0.000007356 0.000006518 -0.000008964 10 6 -0.000020416 -0.000080954 -0.000142699 11 6 -0.000015358 -0.000020865 -0.000098279 12 1 -0.000005340 -0.000005305 0.000010944 13 1 -0.000014728 -0.000003749 0.000021552 14 16 -0.000260020 0.000007512 0.000170739 15 1 -0.000001425 -0.000003792 -0.000010271 16 1 -0.000002882 0.000001228 -0.000011576 17 1 0.000010969 -0.000020143 -0.000056848 18 8 -0.000003794 -0.000076196 -0.000146515 19 8 0.000231419 0.000128439 0.000184892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260020 RMS 0.000074698 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089854293 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 14.26224 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001350 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765953 -1.139673 -0.433585 2 6 0 1.614113 -1.555131 0.141601 3 6 0 0.632011 -0.606640 0.667641 4 6 0 0.934189 0.819719 0.535342 5 6 0 2.180732 1.198917 -0.125807 6 6 0 3.058455 0.273274 -0.575678 7 1 0 -0.834491 -2.097662 1.157310 8 1 0 3.505589 -1.848013 -0.807122 9 1 0 1.384858 -2.614258 0.252804 10 6 0 -0.573470 -1.047371 1.138053 11 6 0 0.020997 1.772272 0.884855 12 1 0 2.377992 2.266483 -0.230796 13 1 0 3.995325 0.552836 -1.052449 14 16 0 -1.942503 -0.165595 -0.591624 15 1 0 0.134668 2.813527 0.607945 16 1 0 -0.820977 1.595803 1.544135 17 1 0 -1.201696 -0.464806 1.803806 18 8 0 -1.424141 1.184634 -0.548327 19 8 0 -3.208457 -0.652933 -0.150326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352842 0.000000 3 C 2.459783 1.463174 0.000000 4 C 2.851911 2.501448 1.464006 0.000000 5 C 2.430270 2.824419 2.507615 1.461089 0.000000 6 C 1.449885 2.437966 2.864912 2.458754 1.352625 7 H 4.051159 2.705858 2.147918 3.467879 4.648160 8 H 1.090109 2.136244 3.460258 3.940952 3.391639 9 H 2.133766 1.089346 2.183895 3.474929 3.913703 10 C 3.691926 2.456879 1.367010 2.474333 3.772106 11 C 4.213371 3.763251 2.465713 1.365077 2.452475 12 H 3.434171 3.914961 3.480011 2.182810 1.090702 13 H 2.181498 3.396977 3.951579 3.458737 2.137482 14 S 4.810756 3.888181 2.899723 3.242878 4.368061 15 H 4.861711 4.635883 3.456654 2.149366 2.707718 16 H 4.925472 4.221984 2.780319 2.168082 3.457815 17 H 4.604737 3.446812 2.161821 2.796607 4.234643 18 O 4.792959 4.148891 2.985800 2.620920 3.629578 19 O 6.000894 4.914912 3.926882 4.449759 5.698536 6 7 8 9 10 6 C 0.000000 7 H 4.876434 0.000000 8 H 2.180219 4.770494 0.000000 9 H 3.438772 2.451634 2.491601 0.000000 10 C 4.227512 1.082411 4.589494 2.659671 0.000000 11 C 3.688672 3.972717 5.302041 4.636944 2.892730 12 H 2.134210 5.593983 4.304962 5.004180 4.643975 13 H 1.087746 5.935933 2.462540 4.306822 5.313460 14 S 5.020203 2.831844 5.706022 4.216674 2.375619 15 H 4.049985 5.035955 5.924144 5.581214 3.960935 16 H 4.614399 3.713690 6.008948 4.925227 2.685616 17 H 4.935138 1.794162 5.557764 3.703513 1.085024 18 O 4.574384 3.745711 5.793631 4.792063 2.923930 19 O 6.349249 3.071297 6.851132 5.010773 2.959503 11 12 13 14 15 11 C 0.000000 12 H 2.654120 0.000000 13 H 4.586443 2.495488 0.000000 14 S 3.129002 4.971105 5.998859 0.000000 15 H 1.083426 2.456675 4.772034 3.824758 0.000000 16 H 1.083841 3.719355 5.570170 2.986940 1.809022 17 H 2.709975 4.941023 6.016877 2.525156 3.736766 18 O 2.118432 3.965784 5.479408 1.446959 2.533800 19 O 4.169243 6.303799 7.359495 1.426492 4.875223 16 17 18 19 16 H 0.000000 17 H 2.111512 0.000000 18 O 2.216137 2.881435 0.000000 19 O 3.691621 2.807332 2.592072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974230 0.6882016 0.5905262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9634275840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.008559 0.007191 0.006253 Rot= 0.999979 0.005723 -0.002460 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387070447744E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079020 0.000010747 -0.000124699 2 6 -0.000057010 -0.000053624 -0.000015197 3 6 0.000390872 0.000075182 0.000132994 4 6 0.000494838 -0.000080995 0.000209726 5 6 0.000121275 0.000083097 0.000062723 6 6 0.000091624 -0.000133249 -0.000126495 7 1 0.000087958 -0.000032247 0.000155779 8 1 -0.000001574 -0.000001215 -0.000015603 9 1 0.000000648 -0.000007003 -0.000016684 10 6 0.000563014 -0.000324971 0.001382394 11 6 0.000904832 0.000627634 0.001394476 12 1 0.000022781 0.000002576 -0.000011771 13 1 -0.000001475 -0.000012136 -0.000024837 14 16 -0.001739749 0.000008361 -0.001565206 15 1 0.000209973 0.000051924 0.000269267 16 1 0.000165699 0.000089567 -0.000068779 17 1 0.000081369 -0.000062658 -0.000020675 18 8 -0.001254166 0.000178564 -0.001502858 19 8 -0.000159929 -0.000419554 -0.000114555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739749 RMS 0.000526801 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 = 0.000004165 at pt 20 Maximum DWI gradient std dev = 0.076552016 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765804 -1.140776 -0.434678 2 6 0 1.614962 -1.555850 0.140530 3 6 0 0.632797 -0.607440 0.670719 4 6 0 0.936454 0.822294 0.538835 5 6 0 2.183816 1.199197 -0.125868 6 6 0 3.059082 0.273324 -0.576915 7 1 0 -0.825314 -2.100407 1.173876 8 1 0 3.505364 -1.848529 -0.809330 9 1 0 1.384851 -2.614939 0.250993 10 6 0 -0.563201 -1.050607 1.152855 11 6 0 0.036213 1.777389 0.900078 12 1 0 2.381220 2.266722 -0.231458 13 1 0 3.995454 0.551371 -1.055703 14 16 0 -1.949343 -0.164025 -0.598223 15 1 0 0.157228 2.820810 0.635661 16 1 0 -0.819826 1.598890 1.539567 17 1 0 -1.201348 -0.462368 1.803289 18 8 0 -1.436043 1.183136 -0.560924 19 8 0 -3.209892 -0.656679 -0.151367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351883 0.000000 3 C 2.460908 1.464661 0.000000 4 C 2.854451 2.504913 1.467562 0.000000 5 C 2.430955 2.825747 2.510806 1.462805 0.000000 6 C 1.451180 2.438460 2.866914 2.460044 1.351582 7 H 4.050243 2.705419 2.146673 3.471208 4.650976 8 H 1.090059 2.135770 3.461573 3.943367 3.391495 9 H 2.133151 1.089414 2.184448 3.478288 3.915099 10 C 3.689263 2.454479 1.363548 2.476640 3.773970 11 C 4.212828 3.765613 2.468993 1.361299 2.449300 12 H 3.435148 3.916322 3.483061 2.183363 1.090746 13 H 2.181988 3.396777 3.953585 3.460265 2.136891 14 S 4.818029 3.897076 2.911061 3.254773 4.377727 15 H 4.862557 4.639537 3.461256 2.147239 2.704925 16 H 4.925460 4.223492 2.780809 2.165429 3.457643 17 H 4.605108 3.448488 2.160520 2.796318 4.235773 18 O 4.803334 4.159653 3.000534 2.639776 3.645944 19 O 6.001963 4.916598 3.929950 4.455998 5.704122 6 7 8 9 10 6 C 0.000000 7 H 4.877336 0.000000 8 H 2.180698 4.769835 0.000000 9 H 3.439556 2.449753 2.491635 0.000000 10 C 4.226799 1.082231 4.586945 2.656200 0.000000 11 C 3.685302 3.981770 5.301355 4.640332 2.901854 12 H 2.133652 5.597199 4.304988 5.005609 4.646570 13 H 1.087814 5.936561 2.461789 4.306764 5.312758 14 S 5.027529 2.855407 5.712788 4.224334 2.402851 15 H 4.047318 5.047122 5.924588 5.585911 3.971698 16 H 4.613301 3.717332 6.009100 4.927209 2.689840 17 H 4.935370 1.794639 5.558808 3.705618 1.084583 18 O 4.586301 3.763532 5.802603 4.800211 2.947626 19 O 6.351853 3.086557 6.851867 5.010823 2.976769 11 12 13 14 15 11 C 0.000000 12 H 2.649317 0.000000 13 H 4.582989 2.495508 0.000000 14 S 3.155380 4.979641 6.005139 0.000000 15 H 1.083185 2.450521 4.768967 3.856080 0.000000 16 H 1.083333 3.718767 5.569528 2.992294 1.806867 17 H 2.713643 4.941955 6.017329 2.532936 3.740100 18 O 2.157591 3.981734 5.490455 1.442120 2.579207 19 O 4.191350 6.309772 7.361672 1.425262 4.904064 16 17 18 19 16 H 0.000000 17 H 2.112793 0.000000 18 O 2.228147 2.890029 0.000000 19 O 3.695844 2.809393 2.588280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829656 0.6852979 0.5889717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804556323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000382 0.000091 0.000337 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422737814984E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042941 -0.000073883 -0.000187589 2 6 0.000022636 -0.000080402 -0.000084728 3 6 0.000353180 0.000025417 0.000338243 4 6 0.000533993 0.000120326 0.000422173 5 6 0.000333237 0.000067035 0.000062886 6 6 0.000119312 -0.000099773 -0.000188475 7 1 0.000125090 -0.000038218 0.000224379 8 1 -0.000004296 -0.000005102 -0.000028194 9 1 -0.000000546 -0.000007794 -0.000022940 10 6 0.001162311 -0.000416502 0.002058172 11 6 0.001747313 0.000803018 0.002080686 12 1 0.000038692 0.000001841 -0.000009153 13 1 -0.000001062 -0.000018473 -0.000038904 14 16 -0.002643172 0.000337967 -0.002442015 15 1 0.000284781 0.000047269 0.000368496 16 1 0.000129815 0.000087240 -0.000062727 17 1 0.000065521 -0.000028214 -0.000001386 18 8 -0.002051515 -0.000007467 -0.002297099 19 8 -0.000258232 -0.000714285 -0.000191825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643172 RMS 0.000818956 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 = 0.000002068 at pt 14 Maximum DWI gradient std dev = 0.039186993 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765686 -1.141835 -0.435980 2 6 0 1.615769 -1.556434 0.139557 3 6 0 0.633986 -0.607964 0.673864 4 6 0 0.939143 0.824621 0.542457 5 6 0 2.187055 1.199391 -0.125640 6 6 0 3.059825 0.273184 -0.578253 7 1 0 -0.815449 -2.102864 1.191577 8 1 0 3.504878 -1.849179 -0.811989 9 1 0 1.384692 -2.615466 0.249126 10 6 0 -0.553082 -1.053355 1.167725 11 6 0 0.050931 1.782221 0.915082 12 1 0 2.384741 2.266842 -0.231820 13 1 0 3.995549 0.549835 -1.059250 14 16 0 -1.956491 -0.162529 -0.605003 15 1 0 0.180225 2.827702 0.663945 16 1 0 -0.817572 1.602389 1.536456 17 1 0 -1.199970 -0.460098 1.804145 18 8 0 -1.447725 1.182123 -0.573483 19 8 0 -3.211456 -0.660859 -0.152428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351090 0.000000 3 C 2.461893 1.465939 0.000000 4 C 2.856667 2.507903 1.470609 0.000000 5 C 2.431555 2.826883 2.513516 1.464271 0.000000 6 C 1.452252 2.438862 2.868608 2.461171 1.350720 7 H 4.049327 2.704839 2.145603 3.474208 4.653491 8 H 1.090011 2.135385 3.462715 3.945469 3.391388 9 H 2.132629 1.089472 2.184954 3.481200 3.916295 10 C 3.686994 2.452374 1.360663 2.478808 3.775713 11 C 4.212525 3.767861 2.472069 1.358222 2.446594 12 H 3.435968 3.917484 3.485673 2.183863 1.090782 13 H 2.182378 3.396595 3.955286 3.461588 2.136399 14 S 4.825616 3.906199 2.923095 3.267389 4.387891 15 H 4.863298 4.642889 3.465516 2.145472 2.702260 16 H 4.925546 4.225002 2.781501 2.163100 3.457275 17 H 4.605362 3.449811 2.159351 2.796098 4.236734 18 O 4.813784 4.170506 3.015594 2.658998 3.662306 19 O 6.003163 4.918274 3.933571 4.462846 5.710094 6 7 8 9 10 6 C 0.000000 7 H 4.878078 0.000000 8 H 2.181085 4.769052 0.000000 9 H 3.440192 2.447773 2.491656 0.000000 10 C 4.226256 1.082070 4.584719 2.653108 0.000000 11 C 3.682483 3.990107 5.300905 4.643497 2.910181 12 H 2.133173 5.600144 4.304990 5.006829 4.649004 13 H 1.087876 5.937065 2.461131 4.306687 5.312220 14 S 5.035274 2.880031 5.719632 4.232014 2.430163 15 H 4.044838 5.057692 5.924940 5.590249 3.981725 16 H 4.612264 3.721270 6.009333 4.929247 2.694233 17 H 4.935522 1.794932 5.559613 3.707314 1.084181 18 O 4.598282 3.782374 5.811536 4.808425 2.971456 19 O 6.354740 3.102673 6.852464 5.010620 2.993962 11 12 13 14 15 11 C 0.000000 12 H 2.645167 0.000000 13 H 4.580041 2.495488 0.000000 14 S 3.181581 4.988728 6.011705 0.000000 15 H 1.082966 2.444759 4.766002 3.888093 0.000000 16 H 1.082932 3.717943 5.568814 2.999653 1.805066 17 H 2.717201 4.942824 6.017675 2.542610 3.743610 18 O 2.195886 3.997642 5.501363 1.438028 2.624763 19 O 4.213240 6.316261 7.364037 1.424112 4.933561 16 17 18 19 16 H 0.000000 17 H 2.114648 0.000000 18 O 2.241776 2.900239 0.000000 19 O 3.702067 2.813282 2.585463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685419 0.6822969 0.5873729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1905035816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470387225812E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030759 -0.000112529 -0.000254451 2 6 0.000058577 -0.000075313 -0.000106667 3 6 0.000397067 0.000034158 0.000456246 4 6 0.000627512 0.000191185 0.000556064 5 6 0.000471608 0.000048071 0.000110012 6 6 0.000154308 -0.000113723 -0.000238641 7 1 0.000151981 -0.000034715 0.000272731 8 1 -0.000009139 -0.000008889 -0.000040705 9 1 -0.000003055 -0.000006196 -0.000027140 10 6 0.001455192 -0.000391146 0.002442117 11 6 0.002115027 0.000856381 0.002419251 12 1 0.000051410 0.000000180 -0.000003777 13 1 -0.000001295 -0.000022820 -0.000050492 14 16 -0.003258280 0.000467069 -0.002988611 15 1 0.000329230 0.000044373 0.000427281 16 1 0.000128787 0.000088787 -0.000041948 17 1 0.000072271 -0.000012430 0.000022576 18 8 -0.002432463 0.000010971 -0.002716667 19 8 -0.000339498 -0.000963415 -0.000237179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258280 RMS 0.000986090 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021770200 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.80767 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765577 -1.142875 -0.437554 2 6 0 1.616549 -1.556872 0.138684 3 6 0 0.635609 -0.608202 0.677139 4 6 0 0.942318 0.826723 0.546262 5 6 0 2.190544 1.199484 -0.125056 6 6 0 3.060713 0.272839 -0.579711 7 1 0 -0.805069 -2.104820 1.210312 8 1 0 3.504059 -1.850001 -0.815230 9 1 0 1.384364 -2.615816 0.247229 10 6 0 -0.543106 -1.055458 1.182657 11 6 0 0.065104 1.786668 0.929799 12 1 0 2.388698 2.266829 -0.231711 13 1 0 3.995639 0.548197 -1.063119 14 16 0 -1.963993 -0.161070 -0.611979 15 1 0 0.203243 2.834039 0.692415 16 1 0 -0.814187 1.606045 1.534938 17 1 0 -1.197523 -0.457721 1.806377 18 8 0 -1.459204 1.181591 -0.585954 19 8 0 -3.213141 -0.665581 -0.153536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350448 0.000000 3 C 2.462758 1.467021 0.000000 4 C 2.858580 2.510425 1.473163 0.000000 5 C 2.432069 2.827813 2.515764 1.465499 0.000000 6 C 1.453120 2.439169 2.870023 2.462153 1.350028 7 H 4.048495 2.704231 2.144689 3.476819 4.655677 8 H 1.089965 2.135081 3.463702 3.947281 3.391315 9 H 2.132190 1.089520 2.185399 3.483662 3.917274 10 C 3.685120 2.450593 1.358292 2.480744 3.777264 11 C 4.212414 3.769895 2.474817 1.355765 2.444382 12 H 3.436639 3.918431 3.487855 2.184299 1.090810 13 H 2.182684 3.396427 3.956710 3.462723 2.136001 14 S 4.833548 3.915615 2.935930 3.280838 4.398679 15 H 4.863973 4.645875 3.469323 2.144041 2.699889 16 H 4.925647 4.226352 2.782197 2.161050 3.456774 17 H 4.605521 3.450846 2.158286 2.795820 4.237424 18 O 4.824306 4.181452 3.031007 2.678647 3.678778 19 O 6.004460 4.919928 3.937790 4.470406 5.716563 6 7 8 9 10 6 C 0.000000 7 H 4.878700 0.000000 8 H 2.181393 4.768263 0.000000 9 H 3.440684 2.445866 2.491666 0.000000 10 C 4.225852 1.081919 4.582837 2.650450 0.000000 11 C 3.680213 3.997445 5.300651 4.646312 2.917454 12 H 2.132769 5.602758 4.304976 5.007824 4.651184 13 H 1.087930 5.937490 2.460581 4.306594 5.311820 14 S 5.043509 2.905514 5.726551 4.239754 2.457553 15 H 4.042671 5.067271 5.925252 5.594119 3.990685 16 H 4.611294 3.725048 6.009559 4.931119 2.698368 17 H 4.935556 1.795062 5.560229 3.708701 1.083780 18 O 4.610370 3.801968 5.820403 4.816677 2.995264 19 O 6.357947 3.119343 6.852843 5.010098 3.011063 11 12 13 14 15 11 C 0.000000 12 H 2.641733 0.000000 13 H 4.577624 2.495434 0.000000 14 S 3.207490 4.998522 6.018621 0.000000 15 H 1.082784 2.439662 4.763322 3.920336 0.000000 16 H 1.082576 3.717010 5.568067 3.008987 1.803601 17 H 2.720275 4.943477 6.017875 2.554197 3.746831 18 O 2.233190 4.013674 5.512185 1.434652 2.669933 19 O 4.234859 6.323428 7.366620 1.423050 4.963331 16 17 18 19 16 H 0.000000 17 H 2.116544 0.000000 18 O 2.257076 2.911884 0.000000 19 O 3.710284 2.819074 2.583665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542273 0.6791884 0.5857279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948449565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523974959464E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016632 -0.000134858 -0.000314147 2 6 0.000077830 -0.000057305 -0.000108135 3 6 0.000441942 0.000057100 0.000535313 4 6 0.000703595 0.000221091 0.000642344 5 6 0.000571276 0.000025248 0.000166905 6 6 0.000182618 -0.000132396 -0.000271141 7 1 0.000165589 -0.000025752 0.000297714 8 1 -0.000014977 -0.000012136 -0.000051932 9 1 -0.000005838 -0.000003609 -0.000028525 10 6 0.001584990 -0.000300657 0.002594474 11 6 0.002242303 0.000824231 0.002521677 12 1 0.000061531 -0.000001774 0.000004214 13 1 -0.000001250 -0.000025641 -0.000057813 14 16 -0.003611695 0.000539702 -0.003265364 15 1 0.000341367 0.000033716 0.000445194 16 1 0.000127659 0.000085482 -0.000015257 17 1 0.000079379 0.000001474 0.000045761 18 8 -0.002579192 0.000055370 -0.002874485 19 8 -0.000383759 -0.001149284 -0.000266796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611695 RMS 0.001062859 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015075794 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07693 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765432 -1.143915 -0.439419 2 6 0 1.617306 -1.557175 0.137915 3 6 0 0.637641 -0.608175 0.680596 4 6 0 0.945966 0.828652 0.550276 5 6 0 2.194321 1.199482 -0.124114 6 6 0 3.061741 0.272311 -0.581278 7 1 0 -0.794391 -2.106184 1.229747 8 1 0 3.502864 -1.850995 -0.819100 9 1 0 1.383870 -2.615999 0.245350 10 6 0 -0.533263 -1.056889 1.197567 11 6 0 0.078792 1.790716 0.944205 12 1 0 2.393153 2.266695 -0.231047 13 1 0 3.995750 0.546444 -1.067256 14 16 0 -1.971822 -0.159613 -0.619113 15 1 0 0.225895 2.839726 0.720572 16 1 0 -0.809794 1.609699 1.534925 17 1 0 -1.194145 -0.455087 1.809782 18 8 0 -1.470544 1.181430 -0.598308 19 8 0 -3.214900 -0.670834 -0.154708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463524 1.467940 0.000000 4 C 2.860241 2.512551 1.475303 0.000000 5 C 2.432508 2.828562 2.517625 1.466529 0.000000 6 C 1.453829 2.439396 2.871210 2.463014 1.349468 7 H 4.047767 2.703662 2.143901 3.479049 4.657549 8 H 1.089920 2.134839 3.464563 3.948852 3.391269 9 H 2.131819 1.089560 2.185784 3.485736 3.918064 10 C 3.683569 2.449100 1.356325 2.482411 3.778592 11 C 4.212423 3.771671 2.477192 1.353786 2.442606 12 H 3.437190 3.919191 3.489670 2.184671 1.090831 13 H 2.182928 3.396270 3.957908 3.463703 2.135679 14 S 4.841768 3.925317 2.949534 3.295091 4.410092 15 H 4.864589 4.648468 3.472629 2.142877 2.697887 16 H 4.925715 4.227475 2.782788 2.159226 3.456211 17 H 4.605610 3.451665 2.157298 2.795427 4.237836 18 O 4.834871 4.192470 3.046757 2.698744 3.695459 19 O 6.005768 4.921529 3.942554 4.478645 5.723521 6 7 8 9 10 6 C 0.000000 7 H 4.879222 0.000000 8 H 2.181645 4.767525 0.000000 9 H 3.441060 2.444129 2.491670 0.000000 10 C 4.225531 1.081778 4.581252 2.648195 0.000000 11 C 3.678402 4.003724 5.300526 4.648737 2.923637 12 H 2.132426 5.605036 4.304955 5.008623 4.653069 13 H 1.087978 5.937854 2.460128 4.306494 5.311502 14 S 5.052203 2.931512 5.733495 4.247563 2.484931 15 H 4.040849 5.075654 5.925536 5.597470 3.998431 16 H 4.610391 3.728426 6.009730 4.932716 2.702031 17 H 4.935468 1.795095 5.560708 3.709872 1.083392 18 O 4.622597 3.821959 5.829163 4.824925 3.018896 19 O 6.361424 3.136209 6.852923 5.009231 3.028014 11 12 13 14 15 11 C 0.000000 12 H 2.638947 0.000000 13 H 4.575669 2.495361 0.000000 14 S 3.233073 5.009049 6.025883 0.000000 15 H 1.082623 2.435355 4.761017 3.952309 0.000000 16 H 1.082267 3.716069 5.567325 3.020042 1.802439 17 H 2.722723 4.943863 6.017925 2.567414 3.749490 18 O 2.269586 4.029992 5.522997 1.431820 2.714276 19 O 4.256201 6.331284 7.369395 1.422062 4.992916 16 17 18 19 16 H 0.000000 17 H 2.118163 0.000000 18 O 2.273915 2.924634 0.000000 19 O 3.720246 2.826521 2.582719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401062 0.6759864 0.5840445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3965136118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579523364331E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000824 -0.000146760 -0.000365354 2 6 0.000085996 -0.000035687 -0.000097155 3 6 0.000483319 0.000084706 0.000587851 4 6 0.000762667 0.000226617 0.000694453 5 6 0.000641472 0.000003914 0.000223446 6 6 0.000203853 -0.000150662 -0.000288901 7 1 0.000168410 -0.000014258 0.000304130 8 1 -0.000021173 -0.000014653 -0.000061656 9 1 -0.000008410 -0.000000860 -0.000027824 10 6 0.001606261 -0.000183059 0.002592926 11 6 0.002223031 0.000747836 0.002478127 12 1 0.000069625 -0.000003598 0.000013356 13 1 -0.000000827 -0.000027440 -0.000061460 14 16 -0.003773675 0.000574551 -0.003351219 15 1 0.000331775 0.000022029 0.000434331 16 1 0.000126710 0.000078810 0.000011095 17 1 0.000085399 0.000013421 0.000064430 18 8 -0.002586028 0.000102891 -0.002864199 19 8 -0.000397583 -0.001277797 -0.000286376 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773675 RMS 0.001080190 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011754448 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34620 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765215 -1.144972 -0.441593 2 6 0 1.618043 -1.557358 0.137255 3 6 0 0.640067 -0.607904 0.684284 4 6 0 0.950083 0.830448 0.554525 5 6 0 2.198417 1.199396 -0.122814 6 6 0 3.062908 0.271614 -0.582942 7 1 0 -0.783620 -2.106895 1.249560 8 1 0 3.501251 -1.852158 -0.823652 9 1 0 1.383215 -2.616025 0.243531 10 6 0 -0.523555 -1.057637 1.212376 11 6 0 0.092048 1.794374 0.958275 12 1 0 2.398162 2.266451 -0.229760 13 1 0 3.995913 0.544558 -1.071603 14 16 0 -1.979955 -0.158139 -0.626371 15 1 0 0.247882 2.844734 0.747999 16 1 0 -0.804483 1.613233 1.536330 17 1 0 -1.189947 -0.452086 1.814186 18 8 0 -1.481813 1.181565 -0.610518 19 8 0 -3.216697 -0.676605 -0.155958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.464203 1.468721 0.000000 4 C 2.861684 2.514339 1.477093 0.000000 5 C 2.432887 2.829162 2.519166 1.467395 0.000000 6 C 1.454412 2.439560 2.872207 2.463769 1.349015 7 H 4.047163 2.703183 2.143221 3.480917 4.659132 8 H 1.089877 2.134648 3.465316 3.950216 3.391243 9 H 2.131505 1.089594 2.186111 3.487477 3.918698 10 C 3.682288 2.447866 1.354679 2.483796 3.779691 11 C 4.212506 3.773174 2.479180 1.352180 2.441218 12 H 3.437646 3.919796 3.491174 2.184981 1.090845 13 H 2.183126 3.396123 3.958915 3.464550 2.135416 14 S 4.850218 3.935293 2.963885 3.310127 4.422133 15 H 4.865166 4.650673 3.475425 2.141930 2.696301 16 H 4.925710 4.228320 2.783192 2.157590 3.455637 17 H 4.605642 3.452323 2.156365 2.794882 4.237968 18 O 4.845468 4.203567 3.062856 2.719325 3.712448 19 O 6.007015 4.923049 3.947829 4.487544 5.730963 6 7 8 9 10 6 C 0.000000 7 H 4.879667 0.000000 8 H 2.181856 4.766888 0.000000 9 H 3.441349 2.442639 2.491675 0.000000 10 C 4.225256 1.081646 4.579927 2.646319 0.000000 11 C 3.676977 4.008932 5.300484 4.650762 2.928737 12 H 2.132135 5.606985 4.304934 5.009261 4.654648 13 H 1.088019 5.938176 2.459759 4.306396 5.311231 14 S 5.061327 2.957699 5.740404 4.255449 2.512208 15 H 4.039396 5.082734 5.925816 5.600299 4.004904 16 H 4.609552 3.731223 6.009808 4.933961 2.705072 17 H 4.935255 1.795076 5.561091 3.710896 1.083026 18 O 4.635004 3.842048 5.837793 4.833164 3.042241 19 O 6.365129 3.152947 6.852632 5.008007 3.044756 11 12 13 14 15 11 C 0.000000 12 H 2.636750 0.000000 13 H 4.574124 2.495281 0.000000 14 S 3.258313 5.020343 6.033490 0.000000 15 H 1.082477 2.431898 4.759149 3.983641 0.000000 16 H 1.082001 3.715199 5.566613 3.032618 1.801535 17 H 2.724459 4.943955 6.017825 2.582022 3.751417 18 O 2.305143 4.046747 5.533883 1.429406 2.757453 19 O 4.277270 6.339848 7.372339 1.421136 5.021979 16 17 18 19 16 H 0.000000 17 H 2.119276 0.000000 18 O 2.292176 2.938229 0.000000 19 O 3.731752 2.835417 2.582488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262317 0.6727026 0.5823267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975685159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634511988557E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021488 -0.000152366 -0.000406803 2 6 0.000087642 -0.000015533 -0.000079532 3 6 0.000516574 0.000110289 0.000622002 4 6 0.000803905 0.000220061 0.000722224 5 6 0.000689269 -0.000013955 0.000273511 6 6 0.000217912 -0.000165215 -0.000294579 7 1 0.000163080 -0.000002421 0.000296537 8 1 -0.000027272 -0.000016361 -0.000069686 9 1 -0.000010524 0.000001621 -0.000025688 10 6 0.001559675 -0.000062757 0.002492103 11 6 0.002122165 0.000654344 0.002347860 12 1 0.000075965 -0.000005145 0.000022514 13 1 -0.000000094 -0.000028505 -0.000062170 14 16 -0.003796010 0.000583876 -0.003306084 15 1 0.000308963 0.000012146 0.000404808 16 1 0.000124488 0.000070087 0.000034116 17 1 0.000089131 0.000023594 0.000077711 18 8 -0.002515030 0.000142001 -0.002749771 19 8 -0.000388351 -0.001355762 -0.000299072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796010 RMS 0.001059479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000085662 Current lowest Hessian eigenvalue = 0.0000446062 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009891227 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61547 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764891 -1.146054 -0.444089 2 6 0 1.618764 -1.557437 0.136711 3 6 0 0.642877 -0.607410 0.688237 4 6 0 0.954666 0.832144 0.559026 5 6 0 2.202859 1.199234 -0.121154 6 6 0 3.064207 0.270760 -0.584690 7 1 0 -0.772941 -2.106924 1.269444 8 1 0 3.499182 -1.853484 -0.828927 9 1 0 1.382410 -2.615910 0.241811 10 6 0 -0.513995 -1.057717 1.227009 11 6 0 0.104921 1.797673 0.971983 12 1 0 2.403773 2.266109 -0.227802 13 1 0 3.996148 0.542525 -1.076109 14 16 0 -1.988360 -0.156642 -0.633722 15 1 0 0.269004 2.849092 0.774360 16 1 0 -0.798343 1.616580 1.539043 17 1 0 -1.185034 -0.448658 1.819431 18 8 0 -1.493080 1.181943 -0.622556 19 8 0 -3.218499 -0.682873 -0.157298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464801 1.469383 0.000000 4 C 2.862939 2.515844 1.478589 0.000000 5 C 2.433217 2.829646 2.520441 1.468123 0.000000 6 C 1.454895 2.439678 2.873041 2.464427 1.348647 7 H 4.046693 2.702827 2.142635 3.482448 4.660455 8 H 1.089835 2.134495 3.465972 3.951401 3.391236 9 H 2.131241 1.089621 2.186384 3.488935 3.919210 10 C 3.681232 2.446861 1.353294 2.484903 3.780565 11 C 4.212627 3.774409 2.480793 1.350869 2.440169 12 H 3.438029 3.920282 3.492420 2.185238 1.090854 13 H 2.183287 3.395987 3.959760 3.465279 2.135203 14 S 4.858837 3.945521 2.978956 3.325922 4.434800 15 H 4.865724 4.652521 3.477731 2.141164 2.695139 16 H 4.925606 4.228868 2.783365 2.156111 3.455090 17 H 4.605626 3.452857 2.155472 2.794171 4.237835 18 O 4.856103 4.214767 3.079330 2.740431 3.729835 19 O 6.008139 4.924471 3.953586 4.497078 5.738881 6 7 8 9 10 6 C 0.000000 7 H 4.880051 0.000000 8 H 2.182034 4.766385 0.000000 9 H 3.441571 2.441441 2.491685 0.000000 10 C 4.225001 1.081522 4.578832 2.644793 0.000000 11 C 3.675876 4.013104 5.300493 4.652402 2.932805 12 H 2.131891 5.608626 4.304919 5.009774 4.655928 13 H 1.088055 5.938469 2.459458 4.306304 5.310981 14 S 5.070849 2.983771 5.747216 4.263408 2.539293 15 H 4.038313 5.088503 5.926112 5.602636 4.010129 16 H 4.608770 3.733338 6.009771 4.934822 2.707413 17 H 4.934917 1.795035 5.561404 3.711823 1.082686 18 O 4.647640 3.861983 5.846288 4.841411 3.065220 19 O 6.369024 3.169269 6.851908 5.006423 3.061234 11 12 13 14 15 11 C 0.000000 12 H 2.635078 0.000000 13 H 4.572935 2.495201 0.000000 14 S 3.283210 5.032428 6.041431 0.000000 15 H 1.082341 2.429287 4.757741 4.014079 0.000000 16 H 1.081775 3.714455 5.565947 3.046534 1.800848 17 H 2.725464 4.943750 6.017578 2.597801 3.752540 18 O 2.339934 4.064076 5.544925 1.427318 2.799233 19 O 4.298082 6.349126 7.375428 1.420260 5.050291 16 17 18 19 16 H 0.000000 17 H 2.119754 0.000000 18 O 2.311727 2.952466 0.000000 19 O 3.744625 2.845574 2.582842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126357 0.6693491 0.5805768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994531144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687412582084E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043753 -0.000153928 -0.000437764 2 6 0.000085567 0.000001111 -0.000059028 3 6 0.000540029 0.000130980 0.000641719 4 6 0.000828269 0.000207955 0.000732130 5 6 0.000719240 -0.000028025 0.000314451 6 6 0.000225440 -0.000175153 -0.000290856 7 1 0.000152251 0.000008233 0.000279302 8 1 -0.000032930 -0.000017261 -0.000075861 9 1 -0.000012105 0.000003666 -0.000022689 10 6 0.001472542 0.000045650 0.002331680 11 6 0.001980452 0.000560979 0.002170574 12 1 0.000080689 -0.000006428 0.000030888 13 1 0.000000795 -0.000029013 -0.000060727 14 16 -0.003719182 0.000573392 -0.003175657 15 1 0.000279709 0.000005354 0.000365074 16 1 0.000120792 0.000060789 0.000052373 17 1 0.000090411 0.000031828 0.000085977 18 8 -0.002404688 0.000170917 -0.002575132 19 8 -0.000363528 -0.001391046 -0.000306456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719182 RMS 0.001015431 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008548284 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88474 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764434 -1.147170 -0.446910 2 6 0 1.619470 -1.557427 0.136289 3 6 0 0.646058 -0.606714 0.692478 4 6 0 0.959708 0.833769 0.563791 5 6 0 2.207663 1.199007 -0.119139 6 6 0 3.065633 0.269760 -0.586505 7 1 0 -0.762511 -2.106277 1.289120 8 1 0 3.496630 -1.854965 -0.834943 9 1 0 1.381462 -2.615669 0.240221 10 6 0 -0.504601 -1.057162 1.241394 11 6 0 0.117463 1.800662 0.985303 12 1 0 2.410019 2.265677 -0.225146 13 1 0 3.996475 0.540334 -1.080728 14 16 0 -1.997003 -0.155129 -0.641136 15 1 0 0.289159 2.852873 0.799413 16 1 0 -0.791458 1.619723 1.542932 17 1 0 -1.179504 -0.444785 1.825379 18 8 0 -1.504416 1.182526 -0.634394 19 8 0 -3.220277 -0.689609 -0.158736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465323 1.469943 0.000000 4 C 2.864031 2.517114 1.479841 0.000000 5 C 2.433510 2.830043 2.521499 1.468736 0.000000 6 C 1.455300 2.439761 2.873734 2.464997 1.348348 7 H 4.046360 2.702607 2.142134 3.483678 4.661548 8 H 1.089795 2.134374 3.466541 3.952433 3.391247 9 H 2.131021 1.089645 2.186609 3.490158 3.919630 10 C 3.680362 2.446058 1.352120 2.485753 3.781233 11 C 4.212767 3.775396 2.482060 1.349789 2.439410 12 H 3.438359 3.920680 3.493454 2.185448 1.090858 13 H 2.183419 3.395864 3.960464 3.465906 2.135029 14 S 4.867562 3.955971 2.994700 3.342441 4.448077 15 H 4.866278 4.654053 3.479591 2.140546 2.694378 16 H 4.925397 4.229125 2.783297 2.154767 3.454593 17 H 4.605571 3.453295 2.154614 2.793301 4.237464 18 O 4.866797 4.226104 3.096208 2.762098 3.747705 19 O 6.009091 4.925779 3.959797 4.507217 5.747258 6 7 8 9 10 6 C 0.000000 7 H 4.880390 0.000000 8 H 2.182186 4.766034 0.000000 9 H 3.441745 2.440551 2.491703 0.000000 10 C 4.224749 1.081405 4.577938 2.643582 0.000000 11 C 3.675045 4.016320 5.300536 4.653690 2.935933 12 H 2.131688 5.609985 4.304912 5.010193 4.656931 13 H 1.088087 5.938744 2.459210 4.306223 5.310737 14 S 5.080729 3.009458 5.753869 4.271426 2.566097 15 H 4.037580 5.093033 5.926444 5.604532 4.014197 16 H 4.608042 3.734746 6.009613 4.935300 2.709045 17 H 4.934465 1.794996 5.561667 3.712682 1.082376 18 O 4.660556 3.881565 5.854658 4.849694 3.087785 19 O 6.373072 3.184941 6.850705 5.004486 3.077395 11 12 13 14 15 11 C 0.000000 12 H 2.633864 0.000000 13 H 4.572051 2.495129 0.000000 14 S 3.307777 5.045314 6.049685 0.000000 15 H 1.082212 2.427462 4.756781 4.043488 0.000000 16 H 1.081585 3.713868 5.565337 3.061632 1.800337 17 H 2.725781 4.943271 6.017198 2.614556 3.752882 18 O 2.374027 4.082095 5.556206 1.425485 2.839502 19 O 4.318656 6.359117 7.378641 1.419429 5.077733 16 17 18 19 16 H 0.000000 17 H 2.119563 0.000000 18 O 2.332424 2.967186 0.000000 19 O 3.758704 2.856818 2.583664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993348 0.6659381 0.5787956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2031286093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737369549495E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065653 -0.000152679 -0.000457803 2 6 0.000081453 0.000013928 -0.000038345 3 6 0.000553105 0.000146057 0.000648888 4 6 0.000837361 0.000193810 0.000728492 5 6 0.000734701 -0.000038817 0.000345494 6 6 0.000227442 -0.000180670 -0.000280193 7 1 0.000138261 0.000016859 0.000256237 8 1 -0.000037886 -0.000017428 -0.000080049 9 1 -0.000013176 0.000005255 -0.000019301 10 6 0.001363502 0.000134744 0.002140010 11 6 0.001823447 0.000477563 0.001972850 12 1 0.000083902 -0.000007530 0.000037987 13 1 0.000001699 -0.000029078 -0.000057846 14 16 -0.003574638 0.000547038 -0.002993928 15 1 0.000248843 0.000001651 0.000321531 16 1 0.000115876 0.000052121 0.000065449 17 1 0.000089534 0.000037953 0.000090060 18 8 -0.002278408 0.000190940 -0.002370160 19 8 -0.000329366 -0.001391716 -0.000309372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574638 RMS 0.000958122 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520915 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15401 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763826 -1.148324 -0.450048 2 6 0 1.620160 -1.557344 0.135994 3 6 0 0.649589 -0.605833 0.697011 4 6 0 0.965191 0.835345 0.568822 5 6 0 2.212837 1.198719 -0.116773 6 6 0 3.067181 0.268622 -0.588371 7 1 0 -0.752451 -2.104986 1.308350 8 1 0 3.493585 -1.856589 -0.841690 9 1 0 1.380383 -2.615317 0.238785 10 6 0 -0.495390 -1.056023 1.255470 11 6 0 0.129726 1.803405 0.998214 12 1 0 2.416919 2.265157 -0.221787 13 1 0 3.996904 0.537980 -1.085418 14 16 0 -2.005844 -0.153611 -0.648585 15 1 0 0.308339 2.856173 0.823016 16 1 0 -0.783912 1.622688 1.547845 17 1 0 -1.173448 -0.440484 1.831907 18 8 0 -1.515888 1.183290 -0.646005 19 8 0 -3.222011 -0.696775 -0.160276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465774 1.470415 0.000000 4 C 2.864983 2.518191 1.480889 0.000000 5 C 2.433777 2.830378 2.522380 1.469252 0.000000 6 C 1.455642 2.439820 2.874305 2.465488 1.348105 7 H 4.046155 2.702520 2.141708 3.484644 4.662443 8 H 1.089757 2.134276 3.467032 3.953332 3.391272 9 H 2.130839 1.089664 2.186792 3.491186 3.919984 10 C 3.679647 2.445424 1.351120 2.486375 3.781720 11 C 4.212915 3.776168 2.483024 1.348896 2.438892 12 H 3.438648 3.921014 3.494314 2.185621 1.090857 13 H 2.183529 3.395753 3.961045 3.466442 2.134887 14 S 4.876333 3.966602 3.011056 3.359637 4.461938 15 H 4.866837 4.655320 3.481065 2.140050 2.693970 16 H 4.925092 4.229124 2.783011 2.153545 3.454159 17 H 4.605484 3.453656 2.153785 2.792293 4.236894 18 O 4.877579 4.237616 3.113510 2.784353 3.766128 19 O 6.009834 4.926964 3.966421 4.517924 5.756072 6 7 8 9 10 6 C 0.000000 7 H 4.880692 0.000000 8 H 2.182318 4.765836 0.000000 9 H 3.441886 2.439957 2.491730 0.000000 10 C 4.224493 1.081295 4.577216 2.642645 0.000000 11 C 3.674432 4.018699 5.300599 4.654673 2.938244 12 H 2.131520 5.611095 4.304914 5.010546 4.657690 13 H 1.088115 5.939004 2.459003 4.306156 5.310490 14 S 5.090922 3.034543 5.760307 4.279481 2.592536 15 H 4.037157 5.096462 5.926817 5.606051 4.017248 16 H 4.607367 3.735493 6.009345 4.935434 2.710023 17 H 4.933914 1.794970 5.561895 3.713488 1.082096 18 O 4.673806 3.900654 5.862933 4.858051 3.109911 19 O 6.377240 3.199788 6.848994 5.002208 3.093195 11 12 13 14 15 11 C 0.000000 12 H 2.633035 0.000000 13 H 4.571421 2.495065 0.000000 14 S 3.332044 5.058995 6.058226 0.000000 15 H 1.082090 2.426319 4.756222 4.071836 0.000000 16 H 1.081428 3.713446 5.564788 3.077769 1.799965 17 H 2.725498 4.942559 6.016703 2.632113 3.752533 18 O 2.407497 4.100899 5.567799 1.423857 2.878257 19 O 4.339025 6.369801 7.381953 1.418638 5.104280 16 17 18 19 16 H 0.000000 17 H 2.118752 0.000000 18 O 2.354110 2.982273 0.000000 19 O 3.773846 2.868987 2.584847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863351 0.6624819 0.5769833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8092016606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783975719884E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085394 -0.000149399 -0.000466968 2 6 0.000076134 0.000023426 -0.000019444 3 6 0.000555919 0.000155896 0.000644564 4 6 0.000833133 0.000179494 0.000714276 5 6 0.000738272 -0.000047101 0.000366818 6 6 0.000225146 -0.000182381 -0.000264629 7 1 0.000122969 0.000023170 0.000230416 8 1 -0.000041942 -0.000016981 -0.000082169 9 1 -0.000013823 0.000006441 -0.000015895 10 6 0.001245325 0.000202181 0.001936934 11 6 0.001666728 0.000408497 0.001772300 12 1 0.000085713 -0.000008539 0.000043562 13 1 0.000002520 -0.000028789 -0.000054094 14 16 -0.003386840 0.000508455 -0.002785558 15 1 0.000219429 0.000000383 0.000278584 16 1 0.000110179 0.000044815 0.000073655 17 1 0.000086906 0.000041986 0.000090929 18 8 -0.002149754 0.000204035 -0.002154891 19 8 -0.000290620 -0.001365588 -0.000308390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386840 RMS 0.000894412 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716876 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42329 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763058 -1.149517 -0.453479 2 6 0 1.620831 -1.557195 0.135822 3 6 0 0.653438 -0.604784 0.701822 4 6 0 0.971091 0.836890 0.574107 5 6 0 2.218379 1.198373 -0.114070 6 6 0 3.068843 0.267354 -0.590270 7 1 0 -0.742846 -2.103110 1.326945 8 1 0 3.490054 -1.858344 -0.849125 9 1 0 1.379178 -2.614865 0.237512 10 6 0 -0.486382 -1.054365 1.269181 11 6 0 0.141766 1.805969 1.010704 12 1 0 2.424475 2.264552 -0.217739 13 1 0 3.997442 0.535459 -1.090143 14 16 0 -2.014840 -0.152108 -0.656045 15 1 0 0.326614 2.859099 0.845116 16 1 0 -0.775782 1.625539 1.553620 17 1 0 -1.166956 -0.435801 1.838908 18 8 0 -1.527563 1.184221 -0.657362 19 8 0 -3.223680 -0.704327 -0.161917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470814 0.000000 4 C 2.865815 2.519108 1.481770 0.000000 5 C 2.434022 2.830665 2.523113 1.469689 0.000000 6 C 1.455932 2.439861 2.874771 2.465910 1.347906 7 H 4.046062 2.702549 2.141347 3.485391 4.663172 8 H 1.089722 2.134198 3.467454 3.954119 3.391310 9 H 2.130689 1.089680 2.186940 3.492055 3.920287 10 C 3.679059 2.444932 1.350263 2.486806 3.782056 11 C 4.213063 3.776761 2.483737 1.348150 2.438567 12 H 3.438907 3.921301 3.495033 2.185764 1.090853 13 H 2.183619 3.395655 3.961523 3.466900 2.134769 14 S 4.885097 3.977365 3.027941 3.377451 4.476347 15 H 4.867403 4.656367 3.482217 2.139655 2.693849 16 H 4.924711 4.228913 2.782548 2.152435 3.453790 17 H 4.605371 3.453953 2.152987 2.791184 4.236171 18 O 4.888490 4.249340 3.131244 2.807210 3.785162 19 O 6.010344 4.928014 3.973411 4.529149 5.765290 6 7 8 9 10 6 C 0.000000 7 H 4.880962 0.000000 8 H 2.182433 4.765777 0.000000 9 H 3.442002 2.439619 2.491767 0.000000 10 C 4.224231 1.081192 4.576641 2.641934 0.000000 11 C 3.673994 4.020379 5.300677 4.655404 2.939880 12 H 2.131382 5.611991 4.304925 5.010849 4.658244 13 H 1.088141 5.939251 2.458826 4.306103 5.310239 14 S 5.101383 3.058861 5.766488 4.287537 2.618539 15 H 4.036991 5.098963 5.927231 5.607259 4.019452 16 H 4.606742 3.735678 6.008991 4.935283 2.710451 17 H 4.933287 1.794964 5.562094 3.714241 1.081846 18 O 4.687440 3.919159 5.871154 4.866518 3.131596 19 O 6.381497 3.213696 6.846768 4.999600 3.108596 11 12 13 14 15 11 C 0.000000 12 H 2.632514 0.000000 13 H 4.570994 2.495010 0.000000 14 S 3.356050 5.073448 6.067020 0.000000 15 H 1.081975 2.425731 4.755997 4.099177 0.000000 16 H 1.081299 3.713179 5.564300 3.094820 1.799701 17 H 2.724740 4.941668 6.016120 2.650316 3.751631 18 O 2.440426 4.120557 5.579774 1.422397 2.915584 19 O 4.359227 6.381146 7.385343 1.417887 5.129981 16 17 18 19 16 H 0.000000 17 H 2.117434 0.000000 18 O 2.376632 2.997645 0.000000 19 O 3.789927 2.881930 2.586289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736359 0.6589923 0.5751396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4180233134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827114954484E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101666 -0.000144632 -0.000465751 2 6 0.000069936 0.000030364 -0.000003696 3 6 0.000549168 0.000161360 0.000629806 4 6 0.000817765 0.000165973 0.000691687 5 6 0.000732169 -0.000053561 0.000379003 6 6 0.000219841 -0.000181062 -0.000245723 7 1 0.000107732 0.000027288 0.000204130 8 1 -0.000044977 -0.000016064 -0.000082263 9 1 -0.000014168 0.000007306 -0.000012760 10 6 0.001126530 0.000249007 0.001735817 11 6 0.001519159 0.000354384 0.001580221 12 1 0.000086254 -0.000009514 0.000047532 13 1 0.000003223 -0.000028223 -0.000049870 14 16 -0.003174674 0.000461393 -0.002567883 15 1 0.000193091 0.000000697 0.000238927 16 1 0.000104136 0.000039145 0.000077748 17 1 0.000083052 0.000044119 0.000089480 18 8 -0.002025914 0.000211958 -0.001942399 19 8 -0.000250658 -0.001319939 -0.000304006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174674 RMS 0.000828898 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100807 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69257 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762132 -1.150750 -0.457167 2 6 0 1.621478 -1.556989 0.135763 3 6 0 0.657565 -0.603583 0.706877 4 6 0 0.977375 0.838420 0.579627 5 6 0 2.224279 1.197971 -0.111050 6 6 0 3.070616 0.265963 -0.592181 7 1 0 -0.733744 -2.100719 1.344773 8 1 0 3.486063 -1.860218 -0.857166 9 1 0 1.377849 -2.614321 0.236400 10 6 0 -0.477592 -1.052255 1.282489 11 6 0 0.153644 1.808425 1.022773 12 1 0 2.432672 2.263858 -0.213041 13 1 0 3.998097 0.532772 -1.094869 14 16 0 -2.023951 -0.150640 -0.663494 15 1 0 0.344104 2.861754 0.865742 16 1 0 -0.767136 1.628353 1.560103 17 1 0 -1.160108 -0.430796 1.846292 18 8 0 -1.539501 1.185307 -0.668447 19 8 0 -3.225270 -0.712222 -0.163655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466494 1.471150 0.000000 4 C 2.866548 2.519894 1.482512 0.000000 5 C 2.434250 2.830916 2.523725 1.470061 0.000000 6 C 1.456182 2.439889 2.875148 2.466273 1.347744 7 H 4.046057 2.702669 2.141044 3.485960 4.663762 8 H 1.089688 2.134135 3.467818 3.954811 3.391357 9 H 2.130567 1.089694 2.187059 3.492793 3.920552 10 C 3.678575 2.444551 1.349525 2.487085 3.782270 11 C 4.213211 3.777213 2.484252 1.347524 2.438388 12 H 3.439140 3.921552 3.495636 2.185884 1.090846 13 H 2.183693 3.395567 3.961911 3.467293 2.134671 14 S 4.893810 3.988205 3.045259 3.395813 4.491258 15 H 4.867970 4.657236 3.483110 2.139340 2.693948 16 H 4.924279 4.228549 2.781961 2.151429 3.453483 17 H 4.605239 3.454192 2.152222 2.790015 4.235345 18 O 4.899576 4.261305 3.149403 2.830668 3.804851 19 O 6.010611 4.928920 3.980709 4.540835 5.774876 6 7 8 9 10 6 C 0.000000 7 H 4.881202 0.000000 8 H 2.182535 4.765831 0.000000 9 H 3.442098 2.439488 2.491811 0.000000 10 C 4.223963 1.081097 4.576186 2.641403 0.000000 11 C 3.673689 4.021511 5.300766 4.655936 2.940987 12 H 2.131268 5.612710 4.304942 5.011115 4.658632 13 H 1.088165 5.939482 2.458674 4.306062 5.309984 14 S 5.112070 3.082301 5.772384 4.295553 2.644047 15 H 4.037021 5.100723 5.927675 5.608217 4.020987 16 H 4.606167 3.735433 6.008578 4.934920 2.710455 17 H 4.932611 1.794979 5.562269 3.714937 1.081626 18 O 4.701509 3.937038 5.879381 4.875126 3.152853 19 O 6.385818 3.226606 6.844037 4.996672 3.123571 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570724 2.494962 0.000000 14 S 3.379845 5.088634 6.076034 0.000000 15 H 1.081867 2.425566 4.756029 4.125623 0.000000 16 H 1.081196 3.713042 5.563867 3.112681 1.799520 17 H 2.723645 4.940656 6.015478 2.669033 3.750337 18 O 2.472901 4.141114 5.592193 1.421080 2.951640 19 O 4.379308 6.393106 7.388789 1.417174 5.154939 16 17 18 19 16 H 0.000000 17 H 2.115757 0.000000 18 O 2.399848 3.013244 0.000000 19 O 3.806844 2.895511 2.587904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612330 0.6554805 0.5732643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297738253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866852202495E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113714 -0.000138801 -0.000455165 2 6 0.000062914 0.000035441 0.000008087 3 6 0.000534099 0.000163416 0.000606014 4 6 0.000793577 0.000153679 0.000662551 5 6 0.000718288 -0.000058659 0.000382818 6 6 0.000212766 -0.000177494 -0.000224607 7 1 0.000093417 0.000029579 0.000178930 8 1 -0.000046939 -0.000014836 -0.000080502 9 1 -0.000014340 0.000007931 -0.000010102 10 6 0.001012574 0.000278241 0.001545123 11 6 0.001385060 0.000313505 0.001403325 12 1 0.000085666 -0.000010475 0.000049927 13 1 0.000003828 -0.000027457 -0.000045429 14 16 -0.002952422 0.000409601 -0.002352540 15 1 0.000170429 0.000001823 0.000203914 16 1 0.000098100 0.000035026 0.000078707 17 1 0.000078447 0.000044689 0.000086484 18 8 -0.001910079 0.000216020 -0.001740806 19 8 -0.000211670 -0.001261230 -0.000296729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952422 RMS 0.000764572 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658907 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96185 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761058 -1.152019 -0.461063 2 6 0 1.622088 -1.556729 0.135799 3 6 0 0.661925 -0.602239 0.712131 4 6 0 0.984006 0.839945 0.585351 5 6 0 2.230518 1.197511 -0.107740 6 6 0 3.072500 0.264457 -0.594081 7 1 0 -0.725164 -2.097885 1.361753 8 1 0 3.481655 -1.862197 -0.865706 9 1 0 1.376391 -2.613690 0.235429 10 6 0 -0.469028 -1.049760 1.295367 11 6 0 0.165416 1.810836 1.034437 12 1 0 2.441479 2.263072 -0.207755 13 1 0 3.998877 0.529920 -1.099555 14 16 0 -2.033137 -0.149226 -0.670915 15 1 0 0.360959 2.864233 0.884980 16 1 0 -0.758028 1.631212 1.567158 17 1 0 -1.152974 -0.425533 1.853985 18 8 0 -1.551751 1.186541 -0.679244 19 8 0 -3.226768 -0.720415 -0.165483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466779 1.471435 0.000000 4 C 2.867197 2.520573 1.483141 0.000000 5 C 2.434462 2.831137 2.524237 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 4.046118 2.702852 2.140790 3.486390 4.664237 8 H 1.089655 2.134084 3.468132 3.955425 3.391412 9 H 2.130466 1.089706 2.187153 3.493423 3.920785 10 C 3.678173 2.444254 1.348886 2.487251 3.782392 11 C 4.213358 3.777556 2.484619 1.346995 2.438315 12 H 3.439352 3.921773 3.496142 2.185985 1.090838 13 H 2.183755 3.395487 3.962226 3.467632 2.134589 14 S 4.902442 3.999065 3.062907 3.414648 4.506620 15 H 4.868530 4.657963 3.483803 2.139090 2.694198 16 H 4.923822 4.228086 2.781303 2.150519 3.453229 17 H 4.605092 3.454379 2.151491 2.788826 4.234460 18 O 4.910885 4.273532 3.167968 2.854715 3.825218 19 O 6.010633 4.929665 3.988246 4.552922 5.784786 6 7 8 9 10 6 C 0.000000 7 H 4.881414 0.000000 8 H 2.182624 4.765968 0.000000 9 H 3.442180 2.439508 2.491861 0.000000 10 C 4.223695 1.081008 4.575826 2.641007 0.000000 11 C 3.673485 4.022234 5.300864 4.656318 2.941702 12 H 2.131172 5.613281 4.304964 5.011350 4.658892 13 H 1.088187 5.939694 2.458543 4.306030 5.309728 14 S 5.122945 3.104803 5.777988 4.303478 2.669019 15 H 4.037190 5.101920 5.928135 5.608980 4.022019 16 H 4.605639 3.734895 6.008132 4.934414 2.710167 17 H 4.931910 1.795014 5.562419 3.715567 1.081432 18 O 4.716056 3.954285 5.887678 4.883892 3.173708 19 O 6.390184 3.238502 6.840827 4.993425 3.138102 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570568 2.494917 0.000000 14 S 3.403484 5.104497 6.085242 0.000000 15 H 1.081767 2.425701 4.756242 4.151318 0.000000 16 H 1.081113 3.713005 5.563484 3.131268 1.799400 17 H 2.722344 4.939581 6.014803 2.688151 3.748803 18 O 2.505017 4.162584 5.605112 1.419886 2.986621 19 O 4.399313 6.405623 7.392278 1.416500 5.179282 16 17 18 19 16 H 0.000000 17 H 2.113872 0.000000 18 O 2.423645 3.029036 0.000000 19 O 3.824510 2.909610 2.589617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491207 0.6519565 0.5713574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6445341576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903358077682E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121301 -0.000132266 -0.000436678 2 6 0.000055061 0.000039165 0.000015649 3 6 0.000512353 0.000162945 0.000574986 4 6 0.000762838 0.000142738 0.000628520 5 6 0.000698268 -0.000062650 0.000379163 6 6 0.000204984 -0.000172390 -0.000202104 7 1 0.000080488 0.000030499 0.000155755 8 1 -0.000047849 -0.000013444 -0.000077178 9 1 -0.000014452 0.000008385 -0.000008044 10 6 0.000906657 0.000293712 0.001369649 11 6 0.001265797 0.000283051 0.001244988 12 1 0.000084100 -0.000011406 0.000050854 13 1 0.000004380 -0.000026560 -0.000040924 14 16 -0.002730545 0.000356532 -0.002146833 15 1 0.000151388 0.000003196 0.000173965 16 1 0.000092317 0.000032154 0.000077525 17 1 0.000073495 0.000044098 0.000082549 18 8 -0.001803094 0.000217109 -0.001554722 19 8 -0.000174884 -0.001194867 -0.000287121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730545 RMS 0.000703285 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379870 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.23114 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759854 -1.153323 -0.465110 2 6 0 1.622649 -1.556417 0.135906 3 6 0 0.666469 -0.600765 0.717527 4 6 0 0.990945 0.841476 0.591239 5 6 0 2.237072 1.196994 -0.104181 6 6 0 3.074496 0.262842 -0.595943 7 1 0 -0.717106 -2.094676 1.377849 8 1 0 3.476888 -1.864273 -0.874616 9 1 0 1.374791 -2.612976 0.234561 10 6 0 -0.460696 -1.046940 1.307803 11 6 0 0.177139 1.813251 1.045725 12 1 0 2.450849 2.262190 -0.201963 13 1 0 3.999795 0.526908 -1.104161 14 16 0 -2.042366 -0.147883 -0.678296 15 1 0 0.377335 2.866608 0.902961 16 1 0 -0.748497 1.634187 1.574683 17 1 0 -1.145609 -0.420068 1.861930 18 8 0 -1.564354 1.187918 -0.689746 19 8 0 -3.228162 -0.728867 -0.167391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467025 1.471677 0.000000 4 C 2.867776 2.521164 1.483675 0.000000 5 C 2.434659 2.831330 2.524665 1.470658 0.000000 6 C 1.456585 2.439911 2.875694 2.466860 1.347497 7 H 4.046220 2.703071 2.140578 3.486715 4.664619 8 H 1.089625 2.134042 3.468404 3.955973 3.391470 9 H 2.130382 1.089717 2.187229 3.493966 3.920988 10 C 3.677837 2.444020 1.348332 2.487336 3.782445 11 C 4.213503 3.777821 2.484881 1.346546 2.438315 12 H 3.439544 3.921968 3.496568 2.186074 1.090828 13 H 2.183807 3.395413 3.962481 3.467926 2.134518 14 S 4.910975 4.009891 3.080781 3.433879 4.522377 15 H 4.869072 4.658575 3.484345 2.138889 2.694544 16 H 4.923362 4.227571 2.780621 2.149700 3.453019 17 H 4.604935 3.454518 2.150799 2.787653 4.233558 18 O 4.922463 4.286031 3.186907 2.879323 3.846271 19 O 6.010419 4.930233 3.995954 4.565344 5.794974 6 7 8 9 10 6 C 0.000000 7 H 4.881597 0.000000 8 H 2.182704 4.766159 0.000000 9 H 3.442247 2.439626 2.491916 0.000000 10 C 4.223429 1.080927 4.575539 2.640706 0.000000 11 C 3.673352 4.022670 5.300966 4.656592 2.942144 12 H 2.131091 5.613735 4.304987 5.011557 4.659059 13 H 1.088207 5.939884 2.458428 4.306007 5.309477 14 S 5.133980 3.126347 5.783312 4.311258 2.693431 15 H 4.037448 5.102710 5.928595 5.609591 4.022691 16 H 4.605157 3.734186 6.007675 4.933829 2.709703 17 H 4.931206 1.795066 5.562544 3.716126 1.081263 18 O 4.731119 3.970919 5.896114 4.892822 3.194190 19 O 6.394579 3.249400 6.837178 4.989850 3.152180 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570491 2.494875 0.000000 14 S 3.427025 5.120969 6.094621 0.000000 15 H 1.081675 2.426033 4.756569 4.176420 0.000000 16 H 1.081047 3.713041 5.563141 3.150521 1.799325 17 H 2.720949 4.938489 6.014120 2.707582 3.747161 18 O 2.536868 4.184954 5.618578 1.418799 3.020740 19 O 4.419287 6.418628 7.395801 1.415867 5.203143 16 17 18 19 16 H 0.000000 17 H 2.111911 0.000000 18 O 2.447941 3.044998 0.000000 19 O 3.842861 2.924128 2.591366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372940 0.6484289 0.5694194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2623442148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936858443026E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124623 -0.000125333 -0.000412060 2 6 0.000046428 0.000041880 0.000019225 3 6 0.000485753 0.000160645 0.000538755 4 6 0.000727638 0.000133121 0.000591190 5 6 0.000673502 -0.000065646 0.000369099 6 6 0.000197278 -0.000166360 -0.000178892 7 1 0.000069121 0.000030486 0.000135055 8 1 -0.000047784 -0.000012018 -0.000072658 9 1 -0.000014579 0.000008719 -0.000006613 10 6 0.000810351 0.000299197 0.001211594 11 6 0.001160986 0.000260025 0.001106208 12 1 0.000081719 -0.000012263 0.000050482 13 1 0.000004930 -0.000025592 -0.000036456 14 16 -0.002516273 0.000305032 -0.001954941 15 1 0.000135561 0.000004463 0.000148894 16 1 0.000086927 0.000030157 0.000075055 17 1 0.000068512 0.000042724 0.000078107 18 8 -0.001704542 0.000215898 -0.001386304 19 8 -0.000140904 -0.001125137 -0.000275739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516273 RMS 0.000646081 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244882 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50043 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758544 -1.154659 -0.469248 2 6 0 1.623144 -1.556055 0.136055 3 6 0 0.671148 -0.599169 0.723009 4 6 0 0.998151 0.843018 0.597249 5 6 0 2.243910 1.196419 -0.100417 6 6 0 3.076609 0.261124 -0.597740 7 1 0 -0.709553 -2.091149 1.393062 8 1 0 3.471826 -1.866434 -0.883762 9 1 0 1.373029 -2.612182 0.233749 10 6 0 -0.452596 -1.043843 1.319798 11 6 0 0.188862 1.815709 1.056678 12 1 0 2.460723 2.261211 -0.195765 13 1 0 4.000866 0.523738 -1.108639 14 16 0 -2.051609 -0.146623 -0.685625 15 1 0 0.393374 2.868935 0.919837 16 1 0 -0.738570 1.637326 1.582605 17 1 0 -1.138060 -0.414445 1.870079 18 8 0 -1.577337 1.189431 -0.699953 19 8 0 -3.229442 -0.737543 -0.169368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868295 2.521680 1.484133 0.000000 5 C 2.434841 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467101 1.347403 7 H 4.046345 2.703307 2.140400 3.486962 4.664925 8 H 1.089595 2.134007 3.468641 3.956463 3.391531 9 H 2.130313 1.089728 2.187289 3.494435 3.921166 10 C 3.677551 2.443830 1.347847 2.487365 3.782449 11 C 4.213644 3.778029 2.485070 1.346161 2.438362 12 H 3.439717 3.922137 3.496927 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134458 14 S 4.919403 4.020631 3.098783 3.453432 4.538471 15 H 4.869588 4.659097 3.484773 2.138728 2.694941 16 H 4.922914 4.227041 2.779950 2.148964 3.452846 17 H 4.604768 3.454615 2.150146 2.786522 4.232665 18 O 4.934353 4.298800 3.206181 2.904457 3.867999 19 O 6.009982 4.930602 4.003759 4.578036 5.805389 6 7 8 9 10 6 C 0.000000 7 H 4.881752 0.000000 8 H 2.182776 4.766378 0.000000 9 H 3.442303 2.439801 2.491971 0.000000 10 C 4.223171 1.080854 4.575305 2.640472 0.000000 11 C 3.673270 4.022915 5.301070 4.656789 2.942403 12 H 2.131020 5.614095 4.305012 5.011738 4.659156 13 H 1.088226 5.940050 2.458328 4.305988 5.309231 14 S 5.145153 3.146941 5.788381 4.318839 2.717272 15 H 4.037755 5.103217 5.929044 5.610088 4.023116 16 H 4.604717 3.733402 6.007224 4.933212 2.709154 17 H 4.930513 1.795132 5.562640 3.716610 1.081117 18 O 4.746726 3.986975 5.904756 4.901910 3.214335 19 O 6.398993 3.259337 6.833136 4.985931 3.165803 11 12 13 14 15 11 C 0.000000 12 H 2.632193 0.000000 13 H 4.570466 2.494833 0.000000 14 S 3.450519 5.137974 6.104162 0.000000 15 H 1.081589 2.426485 4.756960 4.201077 0.000000 16 H 1.080995 3.713126 5.562834 3.170397 1.799283 17 H 2.719546 4.937417 6.013445 2.727257 3.745509 18 O 2.568547 4.208188 5.632630 1.417809 3.054202 19 O 4.439266 6.432045 7.399352 1.415272 5.226647 16 17 18 19 16 H 0.000000 17 H 2.109976 0.000000 18 O 2.472693 3.061119 0.000000 19 O 3.861846 2.938982 2.593106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257484 0.6449048 0.5674513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8832404290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967601764324E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124174 -0.000118253 -0.000383191 2 6 0.000037220 0.000043784 0.000019458 3 6 0.000456075 0.000157059 0.000499406 4 6 0.000689779 0.000124670 0.000552039 5 6 0.000645212 -0.000067696 0.000353848 6 6 0.000190102 -0.000159886 -0.000155626 7 1 0.000059293 0.000029903 0.000116948 8 1 -0.000046877 -0.000010652 -0.000067341 9 1 -0.000014755 0.000008974 -0.000005767 10 6 0.000724130 0.000297884 0.001071324 11 6 0.001069270 0.000241859 0.000986360 12 1 0.000078682 -0.000012998 0.000049025 13 1 0.000005507 -0.000024598 -0.000032104 14 16 -0.002314246 0.000257239 -0.001778847 15 1 0.000122425 0.000005453 0.000128208 16 1 0.000081997 0.000028691 0.000071944 17 1 0.000063702 0.000040895 0.000073504 18 8 -0.001613512 0.000212811 -0.001236035 19 8 -0.000109829 -0.001055139 -0.000263154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314246 RMS 0.000593444 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230904 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76972 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.757152 -1.156024 -0.473418 2 6 0 1.623560 -1.555644 0.136215 3 6 0 0.675917 -0.597459 0.728518 4 6 0 1.005583 0.844576 0.603338 5 6 0 2.250997 1.195786 -0.096499 6 6 0 3.078845 0.259308 -0.599445 7 1 0 -0.702482 -2.087351 1.407422 8 1 0 3.466539 -1.868674 -0.893009 9 1 0 1.371084 -2.611309 0.232940 10 6 0 -0.444723 -1.040510 1.331359 11 6 0 0.200626 1.818231 1.067341 12 1 0 2.471033 2.260133 -0.189270 13 1 0 4.002110 0.520415 -1.112944 14 16 0 -2.060847 -0.145453 -0.692898 15 1 0 0.409200 2.871251 0.935767 16 1 0 -0.728261 1.640660 1.590885 17 1 0 -1.130358 -0.408698 1.878401 18 8 0 -1.590716 1.191076 -0.709870 19 8 0 -3.230597 -0.746413 -0.171402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868763 2.522133 1.484526 0.000000 5 C 2.435010 2.831643 2.525323 1.471113 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 4.046480 2.703544 2.140251 3.487153 4.665170 8 H 1.089567 2.133978 3.468848 3.956904 3.391591 9 H 2.130253 1.089738 2.187337 3.494843 3.921320 10 C 3.677305 2.443671 1.347422 2.487359 3.782421 11 C 4.213782 3.778197 2.485209 1.345830 2.438438 12 H 3.439874 3.922283 3.497229 2.186223 1.090805 13 H 2.183887 3.395278 3.962850 3.468411 2.134405 14 S 4.927732 4.031242 3.116827 3.473237 4.554844 15 H 4.870075 4.659544 3.485118 2.138596 2.695361 16 H 4.922488 4.226521 2.779311 2.148304 3.452702 17 H 4.604594 3.454673 2.149533 2.785450 4.231804 18 O 4.946590 4.311832 3.225748 2.930076 3.890373 19 O 6.009337 4.930752 4.011595 4.590935 5.815979 6 7 8 9 10 6 C 0.000000 7 H 4.881881 0.000000 8 H 2.182841 4.766607 0.000000 9 H 3.442347 2.440003 2.492028 0.000000 10 C 4.222921 1.080787 4.575111 2.640282 0.000000 11 C 3.673222 4.023038 5.301173 4.656933 2.942547 12 H 2.130957 5.614378 4.305035 5.011895 4.659205 13 H 1.088244 5.940191 2.458242 4.305972 5.308995 14 S 5.156452 3.166618 5.793231 4.326172 2.740547 15 H 4.038084 5.103532 5.929472 5.610495 4.023376 16 H 4.604316 3.732611 6.006788 4.932595 2.708582 17 H 4.929842 1.795209 5.562708 3.717022 1.080989 18 O 4.762897 4.002496 5.913666 4.911138 3.234176 19 O 6.403417 3.268358 6.828749 4.981645 3.178974 11 12 13 14 15 11 C 0.000000 12 H 2.632318 0.000000 13 H 4.570476 2.494792 0.000000 14 S 3.474011 5.155426 6.113858 0.000000 15 H 1.081511 2.427000 4.757378 4.225421 0.000000 16 H 1.080953 3.713244 5.562557 3.190869 1.799265 17 H 2.718189 4.936390 6.012788 2.747123 3.743911 18 O 2.600137 4.232224 5.647296 1.416905 3.087196 19 O 4.459280 6.445791 7.402931 1.414718 5.249899 16 17 18 19 16 H 0.000000 17 H 2.108131 0.000000 18 O 2.497884 3.077394 0.000000 19 O 3.881424 2.954107 2.594806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144796 0.6413900 0.5654547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072771765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995838750339E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120653 -0.000111215 -0.000351897 2 6 0.000027730 0.000045020 0.000017223 3 6 0.000424920 0.000152557 0.000458865 4 6 0.000650735 0.000117192 0.000512436 5 6 0.000614458 -0.000068847 0.000334729 6 6 0.000183601 -0.000153327 -0.000132962 7 1 0.000050892 0.000029004 0.000101331 8 1 -0.000045290 -0.000009407 -0.000061597 9 1 -0.000014974 0.000009177 -0.000005393 10 6 0.000647732 0.000292193 0.000948135 11 6 0.000988920 0.000226620 0.000883828 12 1 0.000075153 -0.000013563 0.000046730 13 1 0.000006109 -0.000023608 -0.000027951 14 16 -0.002127011 0.000214515 -0.001619102 15 1 0.000111452 0.000006106 0.000111267 16 1 0.000077534 0.000027495 0.000068626 17 1 0.000059201 0.000038835 0.000068924 18 8 -0.001528976 0.000208204 -0.001103311 19 8 -0.000081531 -0.000986950 -0.000249880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127011 RMS 0.000545481 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308619 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.03901 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.755707 -1.157417 -0.477563 2 6 0 1.623882 -1.555185 0.136359 3 6 0 0.680737 -0.595644 0.734006 4 6 0 1.013205 0.846153 0.609464 5 6 0 2.258295 1.195098 -0.092478 6 6 0 3.081209 0.257399 -0.601033 7 1 0 -0.695866 -2.083319 1.420975 8 1 0 3.461094 -1.870984 -0.902238 9 1 0 1.368937 -2.610357 0.232084 10 6 0 -0.437071 -1.036973 1.342505 11 6 0 0.212463 1.820829 1.077766 12 1 0 2.481706 2.258958 -0.182588 13 1 0 4.003541 0.516944 -1.117033 14 16 0 -2.070062 -0.144373 -0.700109 15 1 0 0.424912 2.873579 0.950906 16 1 0 -0.717580 1.644197 1.599505 17 1 0 -1.122529 -0.402848 1.886870 18 8 0 -1.604497 1.192846 -0.719508 19 8 0 -3.231615 -0.755454 -0.173481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869186 2.522533 1.484865 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439880 2.876157 2.467504 1.347254 7 H 4.046615 2.703774 2.140126 3.487303 4.665364 8 H 1.089540 2.133954 3.469030 3.957301 3.391650 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677089 2.443534 1.347047 2.487330 3.782369 11 C 4.213916 3.778336 2.485316 1.345544 2.438533 12 H 3.440015 3.922406 3.497483 2.186289 1.090794 13 H 2.183917 3.395215 3.962981 3.468613 2.134358 14 S 4.935973 4.041693 3.134840 3.493230 4.571441 15 H 4.870529 4.659932 3.485399 2.138488 2.695783 16 H 4.922090 4.226024 2.778717 2.147714 3.452583 17 H 4.604414 3.454698 2.148961 2.784444 4.230983 18 O 4.959199 4.325113 3.245565 2.956134 3.913354 19 O 6.008500 4.930661 4.019399 4.603981 5.826691 6 7 8 9 10 6 C 0.000000 7 H 4.881985 0.000000 8 H 2.182900 4.766835 0.000000 9 H 3.442381 2.440213 2.492083 0.000000 10 C 4.222681 1.080728 4.574946 2.640120 0.000000 11 C 3.673198 4.023087 5.301274 4.657040 2.942620 12 H 2.130901 5.614601 4.305057 5.012029 4.659219 13 H 1.088262 5.940309 2.458167 4.305957 5.308767 14 S 5.167865 3.185424 5.797907 4.333217 2.763270 15 H 4.038419 5.103719 5.929875 5.610833 4.023529 16 H 4.603952 3.731853 6.006374 4.932000 2.708027 17 H 4.929199 1.795294 5.562746 3.717366 1.080879 18 O 4.779638 4.017528 5.922893 4.920486 3.253747 19 O 6.407841 3.276514 6.824064 4.976970 3.191699 11 12 13 14 15 11 C 0.000000 12 H 2.632473 0.000000 13 H 4.570506 2.494751 0.000000 14 S 3.497539 5.173240 6.123709 0.000000 15 H 1.081439 2.427544 4.757802 4.249562 0.000000 16 H 1.080921 3.713383 5.562307 3.211918 1.799263 17 H 2.716909 4.935420 6.012157 2.767144 3.742403 18 O 2.631711 4.256986 5.662593 1.416079 3.119880 19 O 4.479345 6.459783 7.406535 1.414201 5.272980 16 17 18 19 16 H 0.000000 17 H 2.106409 0.000000 18 O 2.523522 3.093822 0.000000 19 O 3.901561 2.969448 2.596445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034832 0.6378894 0.5634315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1345337190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102181020396E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114874 -0.000104385 -0.000319782 2 6 0.000018386 0.000045674 0.000013489 3 6 0.000393560 0.000147418 0.000418773 4 6 0.000611636 0.000110493 0.000473526 5 6 0.000582188 -0.000069175 0.000313094 6 6 0.000177670 -0.000146877 -0.000111586 7 1 0.000043755 0.000027955 0.000087984 8 1 -0.000043196 -0.000008313 -0.000055738 9 1 -0.000015203 0.000009343 -0.000005353 10 6 0.000580500 0.000283795 0.000840699 11 6 0.000918151 0.000213007 0.000796483 12 1 0.000071294 -0.000013933 0.000043852 13 1 0.000006714 -0.000022639 -0.000024065 14 16 -0.001955624 0.000177520 -0.001475397 15 1 0.000102185 0.000006439 0.000097416 16 1 0.000073497 0.000026394 0.000065331 17 1 0.000055067 0.000036683 0.000064479 18 8 -0.001449971 0.000202378 -0.000986848 19 8 -0.000055736 -0.000921776 -0.000236356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955624 RMS 0.000502059 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448629 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.30831 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.754231 -1.158835 -0.481637 2 6 0 1.624100 -1.554679 0.136466 3 6 0 0.685575 -0.593732 0.739431 4 6 0 1.020983 0.847747 0.615592 5 6 0 2.265768 1.194355 -0.088404 6 6 0 3.083705 0.255403 -0.602488 7 1 0 -0.689674 -2.079083 1.433776 8 1 0 3.455551 -1.873359 -0.911344 9 1 0 1.366573 -2.609329 0.231140 10 6 0 -0.429630 -1.033257 1.353254 11 6 0 0.224396 1.823504 1.088001 12 1 0 2.492666 2.257689 -0.175823 13 1 0 4.005170 0.513330 -1.120875 14 16 0 -2.079244 -0.143380 -0.707259 15 1 0 0.440583 2.875928 0.965391 16 1 0 -0.706533 1.647934 1.608463 17 1 0 -1.114589 -0.396912 1.895464 18 8 0 -1.618675 1.194734 -0.728880 19 8 0 -3.232486 -0.764643 -0.175592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467730 1.472350 0.000000 4 C 2.869571 2.522888 1.485159 0.000000 5 C 2.435310 2.831871 2.525783 1.471474 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 4.046746 2.703991 2.140021 3.487421 4.665519 8 H 1.089514 2.133934 3.469189 3.957660 3.391708 9 H 2.130160 1.089757 2.187407 3.495513 3.921565 10 C 3.676897 2.443412 1.346716 2.487288 3.782302 11 C 4.214045 3.778454 2.485401 1.345296 2.438638 12 H 3.440142 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395153 3.963084 3.468793 2.134318 14 S 4.944142 4.051962 3.152769 3.513357 4.588207 15 H 4.870952 4.660270 3.485631 2.138397 2.696196 16 H 4.921724 4.225560 2.778174 2.147185 3.452487 17 H 4.604227 3.454695 2.148427 2.783508 4.230210 18 O 4.972195 4.338627 3.265595 2.982582 3.936890 19 O 6.007482 4.930311 4.027118 4.617118 5.837472 6 7 8 9 10 6 C 0.000000 7 H 4.882068 0.000000 8 H 2.182954 4.767054 0.000000 9 H 3.442407 2.440419 2.492138 0.000000 10 C 4.222451 1.080675 4.574802 2.639979 0.000000 11 C 3.673192 4.023092 5.301371 4.657122 2.942651 12 H 2.130849 5.614774 4.305078 5.012142 4.659208 13 H 1.088278 5.940405 2.458102 4.305942 5.308550 14 S 5.179387 3.203417 5.802451 4.339949 2.785466 15 H 4.038748 5.103822 5.930252 5.611117 4.023610 16 H 4.603624 3.731146 6.005987 4.931437 2.707506 17 H 4.928585 1.795385 5.562755 3.717651 1.080784 18 O 4.796946 4.032120 5.932474 4.929932 3.273080 19 O 6.412254 3.283856 6.819122 4.971885 3.203986 11 12 13 14 15 11 C 0.000000 12 H 2.632644 0.000000 13 H 4.570551 2.494710 0.000000 14 S 3.521129 5.191332 6.133714 0.000000 15 H 1.081373 2.428092 4.758220 4.273583 0.000000 16 H 1.080896 3.713537 5.562082 3.233529 1.799274 17 H 2.715718 4.934514 6.011553 2.787293 3.741000 18 O 2.663328 4.282391 5.678521 1.415323 3.152382 19 O 4.499468 6.473938 7.410158 1.413720 5.295946 16 17 18 19 16 H 0.000000 17 H 2.104821 0.000000 18 O 2.549620 3.110405 0.000000 19 O 3.922221 2.984960 2.598013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927529 0.6344070 0.5613846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7651130039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104574015591E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107611 -0.000097843 -0.000288160 2 6 0.000009570 0.000045831 0.000009150 3 6 0.000363029 0.000141815 0.000380440 4 6 0.000573325 0.000104389 0.000436255 5 6 0.000549208 -0.000068791 0.000290150 6 6 0.000172053 -0.000140652 -0.000092039 7 1 0.000037717 0.000026851 0.000076637 8 1 -0.000040775 -0.000007373 -0.000050020 9 1 -0.000015390 0.000009479 -0.000005496 10 6 0.000521558 0.000273748 0.000747398 11 6 0.000855302 0.000200230 0.000722013 12 1 0.000067244 -0.000014101 0.000040620 13 1 0.000007267 -0.000021697 -0.000020532 14 16 -0.001799994 0.000146374 -0.001346923 15 1 0.000094236 0.000006499 0.000086049 16 1 0.000069838 0.000025297 0.000062164 17 1 0.000051311 0.000034521 0.000060232 18 8 -0.001375716 0.000195604 -0.000884992 19 8 -0.000032170 -0.000860180 -0.000222947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799994 RMS 0.000462892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632652 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57761 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752747 -1.160278 -0.485604 2 6 0 1.624211 -1.554130 0.136522 3 6 0 0.690405 -0.591733 0.744765 4 6 0 1.028886 0.849358 0.621695 5 6 0 2.273377 1.193561 -0.084319 6 6 0 3.086329 0.253324 -0.603799 7 1 0 -0.683878 -2.074667 1.445885 8 1 0 3.449963 -1.875792 -0.920249 9 1 0 1.363987 -2.608227 0.230083 10 6 0 -0.422389 -1.029385 1.363633 11 6 0 0.236438 1.826249 1.098087 12 1 0 2.503844 2.256331 -0.169064 13 1 0 4.007000 0.509581 -1.124453 14 16 0 -2.088388 -0.142466 -0.714350 15 1 0 0.456264 2.878300 0.979341 16 1 0 -0.695130 1.651853 1.617759 17 1 0 -1.106554 -0.390902 1.904167 18 8 0 -1.633236 1.196733 -0.738002 19 8 0 -3.233198 -0.773964 -0.177726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457229 2.439827 2.876317 2.467825 1.347143 7 H 4.046869 2.704193 2.139934 3.487516 4.665640 8 H 1.089489 2.133918 3.469329 3.957985 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921662 10 C 3.676725 2.443303 1.346421 2.487237 3.782223 11 C 4.214171 3.778556 2.485470 1.345080 2.438749 12 H 3.440257 3.922596 3.497873 2.186407 1.090769 13 H 2.183965 3.395092 3.963164 3.468955 2.134282 14 S 4.952258 4.062040 3.170575 3.533572 4.605095 15 H 4.871346 4.660567 3.485825 2.138320 2.696594 16 H 4.921390 4.225131 2.777680 2.146712 3.452410 17 H 4.604037 3.454670 2.147931 2.782639 4.229484 18 O 4.985585 4.352356 3.285805 3.009375 3.960926 19 O 6.006294 4.929688 4.034706 4.630292 5.848269 6 7 8 9 10 6 C 0.000000 7 H 4.882131 0.000000 8 H 2.183004 4.767262 0.000000 9 H 3.442426 2.440617 2.492192 0.000000 10 C 4.222231 1.080628 4.574674 2.639852 0.000000 11 C 3.673198 4.023070 5.301465 4.657185 2.942654 12 H 2.130803 5.614907 4.305097 5.012237 4.659177 13 H 1.088294 5.940481 2.458047 4.305928 5.308341 14 S 5.191008 3.220662 5.806905 4.346357 2.807168 15 H 4.039068 5.103868 5.930605 5.611357 4.023644 16 H 4.603329 3.730498 6.005628 4.930912 2.707029 17 H 4.928000 1.795479 5.562740 3.717884 1.080703 18 O 4.814802 4.046320 5.942435 4.939459 3.292206 19 O 6.416640 3.290437 6.813957 4.966380 3.215847 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570606 2.494671 0.000000 14 S 3.544797 5.209622 6.143867 0.000000 15 H 1.081312 2.428634 4.758625 4.297542 0.000000 16 H 1.080876 3.713700 5.561883 3.255685 1.799294 17 H 2.714618 4.933670 6.010977 2.807552 3.739703 18 O 2.695031 4.308348 5.695066 1.414630 3.184798 19 O 4.519643 6.488175 7.413787 1.413274 5.318831 16 17 18 19 16 H 0.000000 17 H 2.103365 0.000000 18 O 2.576196 3.127145 0.000000 19 O 3.943367 3.000605 2.599507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822805 0.6309464 0.5593168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3991310693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106783232795E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099599 -0.000091645 -0.000258016 2 6 0.000001655 0.000045556 0.000004968 3 6 0.000334025 0.000135865 0.000344767 4 6 0.000536373 0.000098711 0.000401288 5 6 0.000516198 -0.000067826 0.000266914 6 6 0.000166429 -0.000134660 -0.000074762 7 1 0.000032622 0.000025732 0.000067021 8 1 -0.000038182 -0.000006573 -0.000044611 9 1 -0.000015485 0.000009590 -0.000005691 10 6 0.000469998 0.000262692 0.000666595 11 6 0.000798903 0.000187873 0.000658167 12 1 0.000063126 -0.000014084 0.000037242 13 1 0.000007720 -0.000020779 -0.000017398 14 16 -0.001659378 0.000120809 -0.001232607 15 1 0.000087301 0.000006339 0.000076643 16 1 0.000066486 0.000024154 0.000059132 17 1 0.000047914 0.000032391 0.000056214 18 8 -0.001305547 0.000188139 -0.000795921 19 8 -0.000010559 -0.000802284 -0.000209943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659378 RMS 0.000427614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848610 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84691 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751271 -1.161742 -0.489438 2 6 0 1.624214 -1.553541 0.136525 3 6 0 0.695210 -0.589656 0.749991 4 6 0 1.036888 0.850981 0.627755 5 6 0 2.281088 1.192719 -0.080259 6 6 0 3.089074 0.251169 -0.604966 7 1 0 -0.678443 -2.070096 1.457366 8 1 0 3.444372 -1.878277 -0.928895 9 1 0 1.361183 -2.607054 0.228903 10 6 0 -0.415335 -1.025378 1.373670 11 6 0 0.248593 1.829054 1.108060 12 1 0 2.515173 2.254891 -0.162387 13 1 0 4.009024 0.505706 -1.127767 14 16 0 -2.097489 -0.141623 -0.721389 15 1 0 0.471983 2.880689 0.992853 16 1 0 -0.683384 1.655931 1.627394 17 1 0 -1.098435 -0.384830 1.912966 18 8 0 -1.648161 1.198838 -0.746888 19 8 0 -3.233736 -0.783397 -0.179874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870240 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 4.046985 2.704382 2.139860 3.487592 4.665734 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089775 2.187452 3.496035 3.921745 10 C 3.676569 2.443204 1.346157 2.487180 3.782137 11 C 4.214292 3.778646 2.485526 1.344890 2.438865 12 H 3.440361 3.922666 3.498020 2.186462 1.090757 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 S 4.960334 4.071928 3.188237 3.553838 4.622061 15 H 4.871713 4.660829 3.485988 2.138254 2.696975 16 H 4.921089 4.224738 2.777233 2.146290 3.452353 17 H 4.603844 3.454627 2.147471 2.781834 4.228804 18 O 4.999362 4.366285 3.306168 3.036467 3.985402 19 O 6.004939 4.928784 4.042128 4.643456 5.859031 6 7 8 9 10 6 C 0.000000 7 H 4.882178 0.000000 8 H 2.183050 4.767456 0.000000 9 H 3.442439 2.440803 2.492245 0.000000 10 C 4.222020 1.080586 4.574557 2.639736 0.000000 11 C 3.673215 4.023031 5.301556 4.657234 2.942640 12 H 2.130760 5.615006 4.305116 5.012316 4.659132 13 H 1.088310 5.940539 2.457999 4.305913 5.308140 14 S 5.202717 3.237232 5.811303 4.352449 2.828416 15 H 4.039377 5.103873 5.930933 5.611562 4.023644 16 H 4.603067 3.729907 6.005299 4.930424 2.706593 17 H 4.927444 1.795574 5.562702 3.718074 1.080633 18 O 4.833178 4.060175 5.952786 4.949054 3.311157 19 O 6.420978 3.296312 6.808592 4.960454 3.227296 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570669 2.494633 0.000000 14 S 3.568550 5.228041 6.154159 0.000000 15 H 1.081255 2.429162 4.759016 4.321479 0.000000 16 H 1.080861 3.713871 5.561710 3.278364 1.799319 17 H 2.713603 4.932888 6.010428 2.827912 3.738507 18 O 2.726844 4.334771 5.712201 1.413995 3.217193 19 O 4.539856 6.502420 7.417402 1.412860 5.341645 16 17 18 19 16 H 0.000000 17 H 2.102029 0.000000 18 O 2.603256 3.144046 0.000000 19 O 3.964951 3.016346 2.600925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720546 0.6275103 0.5572317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0367084888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108826869468E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091429 -0.000085821 -0.000230004 2 6 -0.000005069 0.000044903 0.000001486 3 6 0.000307024 0.000129646 0.000312337 4 6 0.000501128 0.000093326 0.000368993 5 6 0.000483703 -0.000066430 0.000244166 6 6 0.000160502 -0.000128850 -0.000059999 7 1 0.000028333 0.000024617 0.000058881 8 1 -0.000035553 -0.000005891 -0.000039624 9 1 -0.000015452 0.000009665 -0.000005839 10 6 0.000424927 0.000251000 0.000596745 11 6 0.000747683 0.000175738 0.000602909 12 1 0.000059036 -0.000013909 0.000033871 13 1 0.000008026 -0.000019880 -0.000014697 14 16 -0.001532621 0.000100337 -0.001131248 15 1 0.000081147 0.000006021 0.000068759 16 1 0.000063375 0.000022954 0.000056200 17 1 0.000044846 0.000030306 0.000052436 18 8 -0.001238921 0.000180218 -0.000717805 19 8 0.000009316 -0.000747951 -0.000197567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532621 RMS 0.000395825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096206 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11621 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749813 -1.163227 -0.493121 2 6 0 1.624116 -1.552915 0.136477 3 6 0 0.699979 -0.587513 0.755104 4 6 0 1.044966 0.852611 0.633758 5 6 0 2.288869 1.191831 -0.076252 6 6 0 3.091927 0.248943 -0.605997 7 1 0 -0.673336 -2.065391 1.468282 8 1 0 3.438806 -1.880809 -0.937248 9 1 0 1.358176 -2.605816 0.227609 10 6 0 -0.408452 -1.021256 1.383395 11 6 0 0.260857 1.831906 1.117947 12 1 0 2.526598 2.253373 -0.155847 13 1 0 4.011223 0.501714 -1.130831 14 16 0 -2.106546 -0.140836 -0.728386 15 1 0 0.487755 2.883088 1.006001 16 1 0 -0.671315 1.660142 1.637356 17 1 0 -1.090243 -0.378710 1.921852 18 8 0 -1.663428 1.201043 -0.755551 19 8 0 -3.234090 -0.792926 -0.182028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870533 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.047092 2.704556 2.139799 3.487654 4.665805 8 H 1.089442 2.133893 3.469559 3.958549 3.391870 9 H 2.130063 1.089785 2.187469 3.496252 3.921816 10 C 3.676426 2.443112 1.345921 2.487119 3.782045 11 C 4.214411 3.778726 2.485572 1.344724 2.438983 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469233 2.134221 14 S 4.968386 4.081641 3.205752 3.574130 4.639068 15 H 4.872056 4.661063 3.486124 2.138196 2.697338 16 H 4.920819 4.224379 2.776828 2.145912 3.452312 17 H 4.603650 3.454572 2.147044 2.781089 4.228169 18 O 5.013515 4.380404 3.326665 3.063818 4.010259 19 O 6.003416 4.927596 4.049359 4.656568 5.869712 6 7 8 9 10 6 C 0.000000 7 H 4.882210 0.000000 8 H 2.183094 4.767636 0.000000 9 H 3.442447 2.440977 2.492298 0.000000 10 C 4.221817 1.080549 4.574451 2.639629 0.000000 11 C 3.673242 4.022980 5.301644 4.657272 2.942613 12 H 2.130721 5.615077 4.305133 5.012381 4.659075 13 H 1.088324 5.940582 2.457957 4.305899 5.307947 14 S 5.214502 3.253207 5.815674 4.358251 2.849260 15 H 4.039674 5.103849 5.931242 5.611737 4.023620 16 H 4.602837 3.729368 6.004999 4.929971 2.706195 17 H 4.926917 1.795669 5.562646 3.718227 1.080574 18 O 4.852036 4.073733 5.963523 4.958716 3.329965 19 O 6.425242 3.301538 6.803043 4.954117 3.238350 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570739 2.494597 0.000000 14 S 3.592388 5.246528 6.164571 0.000000 15 H 1.081202 2.429673 4.759393 4.345412 0.000000 16 H 1.080849 3.714047 5.561563 3.301537 1.799347 17 H 2.712666 4.932163 6.009906 2.848371 3.737404 18 O 2.758777 4.361577 5.729883 1.413411 3.249604 19 O 4.560080 6.516605 7.420976 1.412474 5.364384 16 17 18 19 16 H 0.000000 17 H 2.100799 0.000000 18 O 2.630791 3.161114 0.000000 19 O 3.986918 3.032155 2.602272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620614 0.6241013 0.5551329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6779548491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110720947467E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083529 -0.000080363 -0.000204483 2 6 -0.000010463 0.000043917 -0.000000968 3 6 0.000282273 0.000123204 0.000283402 4 6 0.000467776 0.000088108 0.000339516 5 6 0.000452104 -0.000064736 0.000222427 6 6 0.000154069 -0.000123168 -0.000047810 7 1 0.000024732 0.000023508 0.000051994 8 1 -0.000032990 -0.000005299 -0.000035112 9 1 -0.000015265 0.000009698 -0.000005871 10 6 0.000385558 0.000238888 0.000536458 11 6 0.000700590 0.000163771 0.000554460 12 1 0.000055046 -0.000013611 0.000030623 13 1 0.000008157 -0.000018991 -0.000012428 14 16 -0.001418419 0.000084364 -0.001041615 15 1 0.000075587 0.000005593 0.000062049 16 1 0.000060437 0.000021699 0.000053323 17 1 0.000042070 0.000028274 0.000048909 18 8 -0.001175389 0.000172048 -0.000648884 19 8 0.000027653 -0.000696902 -0.000185989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418419 RMS 0.000367118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377477 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38551 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748381 -1.164730 -0.496648 2 6 0 1.623927 -1.552257 0.136391 3 6 0 0.704709 -0.585316 0.760109 4 6 0 1.053102 0.854243 0.639700 5 6 0 2.296691 1.190899 -0.072319 6 6 0 3.094871 0.246653 -0.606905 7 1 0 -0.668521 -2.060575 1.478700 8 1 0 3.433285 -1.883380 -0.945293 9 1 0 1.354989 -2.604518 0.226222 10 6 0 -0.401722 -1.017042 1.392844 11 6 0 0.273220 1.834788 1.127763 12 1 0 2.538067 2.251784 -0.149485 13 1 0 4.013573 0.497619 -1.133672 14 16 0 -2.115562 -0.140092 -0.735353 15 1 0 0.503577 2.885485 1.018836 16 1 0 -0.658950 1.664457 1.647628 17 1 0 -1.081983 -0.372557 1.930819 18 8 0 -1.679010 1.203341 -0.763999 19 8 0 -3.234246 -0.802533 -0.184184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523966 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347024 7 H 4.047191 2.704718 2.139748 3.487703 4.665857 8 H 1.089420 2.133884 3.469654 3.958795 3.391920 9 H 2.130040 1.089794 2.187482 3.496445 3.921876 10 C 3.676294 2.443028 1.345708 2.487056 3.781949 11 C 4.214527 3.778797 2.485610 1.344578 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 S 4.976424 4.091201 3.223129 3.594427 4.656085 15 H 4.872379 4.661271 3.486237 2.138145 2.697684 16 H 4.920581 4.224052 2.776460 2.145574 3.452287 17 H 4.603457 3.454507 2.146648 2.780399 4.227575 18 O 5.028024 4.394704 3.347285 3.091387 4.035440 19 O 6.001720 4.926124 4.056383 4.669587 5.880267 6 7 8 9 10 6 C 0.000000 7 H 4.882230 0.000000 8 H 2.183134 4.767804 0.000000 9 H 3.442451 2.441140 2.492349 0.000000 10 C 4.221621 1.080516 4.574353 2.639531 0.000000 11 C 3.673277 4.022920 5.301731 4.657299 2.942575 12 H 2.130684 5.615126 4.305150 5.012434 4.659009 13 H 1.088339 5.940610 2.457921 4.305884 5.307760 14 S 5.226345 3.268672 5.820037 4.363799 2.869758 15 H 4.039960 5.103802 5.931532 5.611886 4.023576 16 H 4.602637 3.728872 6.004730 4.929552 2.705830 17 H 4.926417 1.795764 5.562576 3.718351 1.080524 18 O 4.871332 4.087045 5.974637 4.968448 3.348662 19 O 6.429402 3.306176 6.797315 4.947389 3.249034 11 12 13 14 15 11 C 0.000000 12 H 2.633397 0.000000 13 H 4.570816 2.494562 0.000000 14 S 3.616301 5.265033 6.175081 0.000000 15 H 1.081153 2.430165 4.759756 4.369346 0.000000 16 H 1.080839 3.714228 5.561440 3.325164 1.799377 17 H 2.711798 4.931490 6.009410 2.868937 3.736382 18 O 2.790823 4.388690 5.748061 1.412873 3.282041 19 O 4.580282 6.530670 7.424474 1.412116 5.387026 16 17 18 19 16 H 0.000000 17 H 2.099662 0.000000 18 O 2.658777 3.178355 0.000000 19 O 4.009204 3.048008 2.603550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522841 0.6207212 0.5530239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229595683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112479415954E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076192 -0.000075268 -0.000181584 2 6 -0.000014461 0.000042633 -0.000002266 3 6 0.000259830 0.000116559 0.000257986 4 6 0.000436367 0.000082985 0.000312791 5 6 0.000421680 -0.000062869 0.000202020 6 6 0.000147011 -0.000117545 -0.000038092 7 1 0.000021724 0.000022407 0.000046182 8 1 -0.000030561 -0.000004773 -0.000031084 9 1 -0.000014917 0.000009677 -0.000005754 10 6 0.000351210 0.000226485 0.000484524 11 6 0.000656764 0.000151981 0.000511330 12 1 0.000051202 -0.000013227 0.000027565 13 1 0.000008104 -0.000018105 -0.000010576 14 16 -0.001315449 0.000072298 -0.000962478 15 1 0.000070481 0.000005102 0.000056232 16 1 0.000057611 0.000020401 0.000050452 17 1 0.000039558 0.000026291 0.000045638 18 8 -0.001114572 0.000163792 -0.000587549 19 8 0.000044610 -0.000648825 -0.000175334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315449 RMS 0.000341109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703265 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65481 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746975 -1.166250 -0.500018 2 6 0 1.623661 -1.551574 0.136285 3 6 0 0.709401 -0.583077 0.765022 4 6 0 1.061280 0.855869 0.645580 5 6 0 2.304528 1.189926 -0.068473 6 6 0 3.097887 0.244305 -0.607712 7 1 0 -0.663958 -2.055671 1.488688 8 1 0 3.427821 -1.885985 -0.953031 9 1 0 1.351653 -2.603168 0.224776 10 6 0 -0.395124 -1.012754 1.402058 11 6 0 0.285665 1.837687 1.137517 12 1 0 2.549540 2.250131 -0.143325 13 1 0 4.016042 0.493432 -1.136330 14 16 0 -2.124539 -0.139375 -0.742309 15 1 0 0.519436 2.887869 1.031392 16 1 0 -0.646323 1.668846 1.658177 17 1 0 -1.073659 -0.366388 1.939869 18 8 0 -1.694882 1.205730 -0.772236 19 8 0 -3.234191 -0.812204 -0.186340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 4.047281 2.704868 2.139706 3.487742 4.665893 8 H 1.089399 2.133876 3.469738 3.959019 3.391969 9 H 2.130020 1.089802 2.187492 3.496617 3.921929 10 C 3.676172 2.442950 1.345516 2.486991 3.781849 11 C 4.214641 3.778860 2.485639 1.344450 2.439224 12 H 3.440620 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 S 4.984459 4.100639 3.240391 3.614719 4.673087 15 H 4.872681 4.661457 3.486331 2.138099 2.698012 16 H 4.920371 4.223753 2.776125 2.145272 3.452276 17 H 4.603268 3.454435 2.146281 2.779759 4.227020 18 O 5.042865 4.409179 3.368021 3.119140 4.060888 19 O 5.999841 4.924377 4.063189 4.682481 5.890656 6 7 8 9 10 6 C 0.000000 7 H 4.882239 0.000000 8 H 2.183171 4.767959 0.000000 9 H 3.442451 2.441293 2.492399 0.000000 10 C 4.221433 1.080487 4.574263 2.639439 0.000000 11 C 3.673320 4.022852 5.301816 4.657318 2.942528 12 H 2.130651 5.615155 4.305165 5.012478 4.658935 13 H 1.088352 5.940627 2.457891 4.305869 5.307579 14 S 5.238231 3.283723 5.824410 4.369146 2.889979 15 H 4.040235 5.103737 5.931805 5.612014 4.023515 16 H 4.602464 3.728414 6.004488 4.929163 2.705491 17 H 4.925942 1.795856 5.562496 3.718449 1.080482 18 O 4.891016 4.100161 5.986106 4.978264 3.367284 19 O 6.433426 3.310292 6.791408 4.940297 3.259376 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570898 2.494529 0.000000 14 S 3.640275 5.283516 6.185664 0.000000 15 H 1.081108 2.430637 4.760106 4.393270 0.000000 16 H 1.080831 3.714411 5.561342 3.349197 1.799408 17 H 2.710992 4.930866 6.008939 2.889630 3.735434 18 O 2.822958 4.416042 5.766679 1.412377 3.314493 19 O 4.600424 6.544562 7.427856 1.411781 5.409540 16 17 18 19 16 H 0.000000 17 H 2.098605 0.000000 18 O 2.687166 3.195776 0.000000 19 O 4.031738 3.063889 2.604766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427042 0.6173717 0.5509084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717831517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114114332364E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069565 -0.000070521 -0.000161258 2 6 -0.000017120 0.000041081 -0.000002430 3 6 0.000239659 0.000109743 0.000235929 4 6 0.000406856 0.000077879 0.000288622 5 6 0.000392578 -0.000060925 0.000183089 6 6 0.000139332 -0.000111934 -0.000030629 7 1 0.000019229 0.000021303 0.000041289 8 1 -0.000028312 -0.000004293 -0.000027523 9 1 -0.000014421 0.000009594 -0.000005483 10 6 0.000321307 0.000213877 0.000439895 11 6 0.000615514 0.000140427 0.000472307 12 1 0.000047531 -0.000012789 0.000024738 13 1 0.000007874 -0.000017218 -0.000009094 14 16 -0.001222493 0.000063523 -0.000892630 15 1 0.000065729 0.000004579 0.000051102 16 1 0.000054847 0.000019083 0.000047550 17 1 0.000037282 0.000024365 0.000042628 18 8 -0.001056160 0.000155633 -0.000532393 19 8 0.000060333 -0.000603406 -0.000165709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222493 RMS 0.000317450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083395 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.92412 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745597 -1.167784 -0.503238 2 6 0 1.623334 -1.550871 0.136178 3 6 0 0.714060 -0.580810 0.769861 4 6 0 1.069486 0.857481 0.651402 5 6 0 2.312361 1.188912 -0.064724 6 6 0 3.100951 0.241906 -0.608438 7 1 0 -0.659602 -2.050703 1.498320 8 1 0 3.422414 -1.888616 -0.960475 9 1 0 1.348201 -2.601775 0.223309 10 6 0 -0.388633 -1.008417 1.411081 11 6 0 0.298172 1.840585 1.147206 12 1 0 2.560984 2.248416 -0.137382 13 1 0 4.018595 0.489166 -1.138846 14 16 0 -2.133485 -0.138669 -0.749271 15 1 0 0.535309 2.890228 1.043684 16 1 0 -0.633473 1.673283 1.668962 17 1 0 -1.065268 -0.360220 1.949010 18 8 0 -1.711016 1.208207 -0.780261 19 8 0 -3.233913 -0.821922 -0.188497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.047365 2.705007 2.139671 3.487772 4.665917 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921973 10 C 3.676059 2.442877 1.345341 2.486925 3.781748 11 C 4.214752 3.778916 2.485660 1.344336 2.439345 12 H 3.440692 3.922832 3.498391 2.186652 1.090707 13 H 2.184035 3.394807 3.963327 3.469566 2.134155 14 S 4.992499 4.109991 3.257571 3.635000 4.690055 15 H 4.872967 4.661623 3.486407 2.138057 2.698324 16 H 4.920186 4.223480 2.775818 2.145001 3.452277 17 H 4.603083 3.454359 2.145941 2.779165 4.226501 18 O 5.058011 4.423830 3.388873 3.147040 4.086554 19 O 5.997768 4.922360 4.069776 4.695217 5.900841 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183206 4.768103 0.000000 9 H 3.442449 2.441436 2.492448 0.000000 10 C 4.221251 1.080461 4.574178 2.639353 0.000000 11 C 3.673368 4.022778 5.301900 4.657328 2.942472 12 H 2.130621 5.615170 4.305180 5.012514 4.658856 13 H 1.088366 5.940632 2.457864 4.305855 5.307404 14 S 5.250143 3.298466 5.828802 4.374351 2.909999 15 H 4.040500 5.103657 5.932063 5.612121 4.023441 16 H 4.602317 3.727986 6.004272 4.928800 2.705174 17 H 4.925493 1.795946 5.562408 3.718528 1.080446 18 O 4.911038 4.113138 5.997908 4.988179 3.385868 19 O 6.437281 3.313960 6.785313 4.932872 3.269411 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570986 2.494498 0.000000 14 S 3.664291 5.301945 6.196292 0.000000 15 H 1.081065 2.431090 4.760443 4.417167 0.000000 16 H 1.080825 3.714595 5.561264 3.373582 1.799439 17 H 2.710240 4.930286 6.008492 2.910480 3.734551 18 O 2.855148 4.443570 5.785676 1.411919 3.346931 19 O 4.620463 6.558233 7.431083 1.411469 5.431884 16 17 18 19 16 H 0.000000 17 H 2.097620 0.000000 18 O 2.715895 3.213390 0.000000 19 O 4.054441 3.079793 2.605921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333013 0.6140537 0.5487896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244532672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115636098496E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063688 -0.000066091 -0.000143357 2 6 -0.000018560 0.000039282 -0.000001568 3 6 0.000221619 0.000102770 0.000216944 4 6 0.000379148 0.000072753 0.000266728 5 6 0.000364877 -0.000058969 0.000165649 6 6 0.000131114 -0.000106336 -0.000025097 7 1 0.000017182 0.000020189 0.000037190 8 1 -0.000026256 -0.000003842 -0.000024390 9 1 -0.000013795 0.000009442 -0.000005070 10 6 0.000295370 0.000201129 0.000401675 11 6 0.000576312 0.000129180 0.000436427 12 1 0.000044044 -0.000012322 0.000022151 13 1 0.000007491 -0.000016329 -0.000007933 14 16 -0.001138419 0.000057558 -0.000830945 15 1 0.000061246 0.000004053 0.000046491 16 1 0.000052110 0.000017761 0.000044610 17 1 0.000035223 0.000022495 0.000039891 18 8 -0.000999937 0.000147677 -0.000482228 19 8 0.000074919 -0.000560402 -0.000157167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138419 RMS 0.000295837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537426 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.19342 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744242 -1.169333 -0.506316 2 6 0 1.622963 -1.550157 0.136092 3 6 0 0.718698 -0.578529 0.774651 4 6 0 1.077708 0.859070 0.657169 5 6 0 2.320168 1.187860 -0.061077 6 6 0 3.104043 0.239460 -0.609108 7 1 0 -0.655407 -2.045695 1.507674 8 1 0 3.417064 -1.891267 -0.967645 9 1 0 1.344670 -2.600350 0.221861 10 6 0 -0.382219 -1.004051 1.419963 11 6 0 0.310715 1.843469 1.156820 12 1 0 2.572369 2.246646 -0.131663 13 1 0 4.021196 0.484834 -1.141263 14 16 0 -2.142407 -0.137954 -0.756263 15 1 0 0.551166 2.892551 1.055712 16 1 0 -0.620447 1.677742 1.679928 17 1 0 -1.056802 -0.354073 1.958261 18 8 0 -1.727388 1.210772 -0.788066 19 8 0 -3.233398 -0.831675 -0.190659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 4.047441 2.705136 2.139641 3.487794 4.665930 8 H 1.089358 2.133867 3.469878 3.959414 3.392060 9 H 2.129989 1.089820 2.187504 3.496905 3.922012 10 C 3.675953 2.442808 1.345182 2.486858 3.781646 11 C 4.214861 3.778965 2.485674 1.344235 2.439466 12 H 3.440758 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963327 3.469659 2.134138 14 S 5.000555 4.119299 3.274709 3.655268 4.706977 15 H 4.873235 4.661771 3.486468 2.138019 2.698621 16 H 4.920023 4.223227 2.775535 2.144758 3.452288 17 H 4.602904 3.454281 2.145626 2.778612 4.226015 18 O 5.073437 4.438655 3.409842 3.175053 4.112390 19 O 5.995485 4.920085 4.076147 4.707767 5.910788 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183239 4.768235 0.000000 9 H 3.442445 2.441569 2.492497 0.000000 10 C 4.221075 1.080439 4.574098 2.639273 0.000000 11 C 3.673421 4.022696 5.301981 4.657331 2.942409 12 H 2.130592 5.615171 4.305194 5.012543 4.658772 13 H 1.088379 5.940628 2.457840 4.305841 5.307233 14 S 5.262065 3.313013 5.833224 4.379477 2.929905 15 H 4.040754 5.103564 5.932306 5.612211 4.023356 16 H 4.602191 3.727583 6.004078 4.928459 2.704875 17 H 4.925068 1.796033 5.562316 3.718589 1.080416 18 O 4.931349 4.126033 6.010016 4.998214 3.404455 19 O 6.440931 3.317261 6.779018 4.925149 3.279183 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571077 2.494469 0.000000 14 S 3.688324 5.320296 6.206939 0.000000 15 H 1.081024 2.431524 4.760768 4.441008 0.000000 16 H 1.080819 3.714779 5.561205 3.398256 1.799468 17 H 2.709539 4.929746 6.008068 2.931533 3.733728 18 O 2.887343 4.471220 5.804994 1.411494 3.379306 19 O 4.640349 6.571641 7.434110 1.411177 5.454011 16 17 18 19 16 H 0.000000 17 H 2.096698 0.000000 18 O 2.744881 3.231213 0.000000 19 O 4.077228 3.095729 2.607020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240545 0.6107678 0.5466705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809635868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117053728616E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058528 -0.000061972 -0.000127642 2 6 -0.000018952 0.000037268 0.000000131 3 6 0.000205545 0.000095655 0.000200723 4 6 0.000353124 0.000067582 0.000246768 5 6 0.000338605 -0.000057058 0.000149673 6 6 0.000122494 -0.000100747 -0.000021172 7 1 0.000015532 0.000019065 0.000033781 8 1 -0.000024398 -0.000003409 -0.000021646 9 1 -0.000013063 0.000009222 -0.000004545 10 6 0.000272991 0.000188303 0.000369101 11 6 0.000538767 0.000118321 0.000402954 12 1 0.000040748 -0.000011841 0.000019803 13 1 0.000006983 -0.000015441 -0.000007037 14 16 -0.001062319 0.000053902 -0.000776351 15 1 0.000056981 0.000003549 0.000042280 16 1 0.000049368 0.000016452 0.000041629 17 1 0.000033369 0.000020680 0.000037418 18 8 -0.000945743 0.000140067 -0.000436100 19 8 0.000088498 -0.000519596 -0.000149769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062319 RMS 0.000276018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069858 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.46273 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742907 -1.170896 -0.509264 2 6 0 1.622566 -1.549440 0.136051 3 6 0 0.723325 -0.576249 0.779419 4 6 0 1.085935 0.860628 0.662884 5 6 0 2.327933 1.186768 -0.057534 6 6 0 3.107140 0.236975 -0.609743 7 1 0 -0.651317 -2.040672 1.516832 8 1 0 3.411764 -1.893934 -0.974567 9 1 0 1.341095 -2.598903 0.220474 10 6 0 -0.375850 -0.999680 1.428759 11 6 0 0.323264 1.846324 1.166339 12 1 0 2.583670 2.244821 -0.126167 13 1 0 4.023811 0.480449 -1.143625 14 16 0 -2.151314 -0.137214 -0.763307 15 1 0 0.566970 2.894828 1.067461 16 1 0 -0.607293 1.682197 1.691015 17 1 0 -1.048244 -0.347968 1.967647 18 8 0 -1.743974 1.213428 -0.795635 19 8 0 -3.232635 -0.841451 -0.192834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 4.047510 2.705256 2.139616 3.487810 4.665933 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345036 2.486791 3.781543 11 C 4.214965 3.779007 2.485682 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394702 3.963322 3.469745 2.134123 14 S 5.008636 4.128607 3.291854 3.675526 4.723843 15 H 4.873487 4.661902 3.486515 2.137984 2.698902 16 H 4.919879 4.222993 2.775271 2.144540 3.452307 17 H 4.602731 3.454202 2.145334 2.778099 4.225559 18 O 5.089116 4.453658 3.430933 3.203143 4.138348 19 O 5.992976 4.917560 4.082306 4.720103 5.920464 6 7 8 9 10 6 C 0.000000 7 H 4.882213 0.000000 8 H 2.183269 4.768357 0.000000 9 H 3.442439 2.441694 2.492544 0.000000 10 C 4.220904 1.080418 4.574023 2.639198 0.000000 11 C 3.673478 4.022610 5.302060 4.657326 2.942340 12 H 2.130566 5.615162 4.305208 5.012566 4.658685 13 H 1.088391 5.940615 2.457819 4.305827 5.307067 14 S 5.273987 3.327488 5.837682 4.384593 2.949792 15 H 4.040998 5.103462 5.932535 5.612285 4.023263 16 H 4.602083 3.727202 6.003904 4.928136 2.704591 17 H 4.924665 1.796116 5.562222 3.718637 1.080390 18 O 4.951901 4.138909 6.022404 5.008392 3.423089 19 O 6.444344 3.320284 6.772508 4.917160 3.288741 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571170 2.494441 0.000000 14 S 3.712344 5.338550 6.217581 0.000000 15 H 1.080986 2.431941 4.761080 4.464758 0.000000 16 H 1.080814 3.714962 5.561161 3.423150 1.799496 17 H 2.708883 4.929241 6.007665 2.952845 3.732959 18 O 2.919482 4.498940 5.824577 1.411100 3.411553 19 O 4.660033 6.584749 7.436897 1.410902 5.475867 16 17 18 19 16 H 0.000000 17 H 2.095838 0.000000 18 O 2.774025 3.249266 0.000000 19 O 4.100013 3.111715 2.608066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149427 0.6075144 0.5445536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412799984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375126593E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054005 -0.000058149 -0.000113858 2 6 -0.000018481 0.000035065 0.000002443 3 6 0.000191233 0.000088413 0.000186916 4 6 0.000328660 0.000062371 0.000228439 5 6 0.000313752 -0.000055219 0.000135055 6 6 0.000113650 -0.000095207 -0.000018488 7 1 0.000014229 0.000017926 0.000030971 8 1 -0.000022727 -0.000002990 -0.000019240 9 1 -0.000012255 0.000008937 -0.000003938 10 6 0.000253831 0.000175465 0.000341485 11 6 0.000502615 0.000107926 0.000371355 12 1 0.000037642 -0.000011360 0.000017681 13 1 0.000006385 -0.000014557 -0.000006350 14 16 -0.000993360 0.000052147 -0.000727897 15 1 0.000052893 0.000003083 0.000038381 16 1 0.000046611 0.000015171 0.000038627 17 1 0.000031719 0.000018921 0.000035222 18 8 -0.000893532 0.000132898 -0.000393277 19 8 0.000101142 -0.000480838 -0.000143527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993360 RMS 0.000257789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693581 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.73204 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741589 -1.172471 -0.512093 2 6 0 1.622160 -1.548729 0.136073 3 6 0 0.727955 -0.573984 0.784192 4 6 0 1.094154 0.862146 0.668547 5 6 0 2.335641 1.185636 -0.054098 6 6 0 3.110224 0.234455 -0.610364 7 1 0 -0.647276 -2.035661 1.525882 8 1 0 3.406510 -1.896610 -0.981265 9 1 0 1.337511 -2.597448 0.219185 10 6 0 -0.369489 -0.995329 1.437528 11 6 0 0.335786 1.849137 1.175738 12 1 0 2.594868 2.242945 -0.120893 13 1 0 4.026410 0.476022 -1.145966 14 16 0 -2.160217 -0.136427 -0.770428 15 1 0 0.582677 2.897049 1.078906 16 1 0 -0.594067 1.686628 1.702153 17 1 0 -1.039573 -0.341929 1.977207 18 8 0 -1.760749 1.216177 -0.802950 19 8 0 -3.231609 -0.851238 -0.195031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.047573 2.705368 2.139595 3.487820 4.665929 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486724 3.781440 11 C 4.215065 3.779041 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 S 5.016755 4.137961 3.309055 3.695772 4.740646 15 H 4.873723 4.662017 3.486551 2.137951 2.699170 16 H 4.919749 4.222772 2.775025 2.144342 3.452332 17 H 4.602564 3.454123 2.145062 2.777621 4.225130 18 O 5.105026 4.468842 3.452151 3.231272 4.164388 19 O 5.990226 4.914794 4.088263 4.732196 5.929839 6 7 8 9 10 6 C 0.000000 7 H 4.882190 0.000000 8 H 2.183297 4.768469 0.000000 9 H 3.442431 2.441811 2.492591 0.000000 10 C 4.220738 1.080400 4.573951 2.639127 0.000000 11 C 3.673536 4.022521 5.302134 4.657313 2.942267 12 H 2.130542 5.615144 4.305220 5.012585 4.658595 13 H 1.088403 5.940595 2.457801 4.305813 5.306905 14 S 5.285899 3.342024 5.842187 4.389768 2.969763 15 H 4.041230 5.103352 5.932748 5.612343 4.023163 16 H 4.601990 3.726841 6.003744 4.927829 2.704322 17 H 4.924283 1.796196 5.562126 3.718674 1.080369 18 O 4.972650 4.151835 6.035048 5.018736 3.441817 19 O 6.447486 3.323127 6.765765 4.908938 3.298142 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571264 2.494415 0.000000 14 S 3.736316 5.356692 6.228200 0.000000 15 H 1.080949 2.432341 4.761378 4.488372 0.000000 16 H 1.080809 3.715143 5.561129 3.448191 1.799523 17 H 2.708272 4.928769 6.007282 2.974487 3.732241 18 O 2.951492 4.526682 5.844373 1.410734 3.443597 19 O 4.679459 6.597522 7.439404 1.410644 5.497395 16 17 18 19 16 H 0.000000 17 H 2.095036 0.000000 18 O 2.803215 3.267577 0.000000 19 O 4.122706 3.127784 2.609061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059453 0.6042935 0.5424413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6053455195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607352853E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050033 -0.000054619 -0.000101772 2 6 -0.000017327 0.000032698 0.000005187 3 6 0.000178483 0.000081087 0.000175180 4 6 0.000305657 0.000057117 0.000211485 5 6 0.000290306 -0.000053471 0.000121711 6 6 0.000104765 -0.000089755 -0.000016749 7 1 0.000013237 0.000016771 0.000028686 8 1 -0.000021224 -0.000002583 -0.000017126 9 1 -0.000011400 0.000008595 -0.000003278 10 6 0.000237601 0.000162683 0.000318242 11 6 0.000467685 0.000098062 0.000341248 12 1 0.000034718 -0.000010885 0.000015769 13 1 0.000005731 -0.000013685 -0.000005820 14 16 -0.000930888 0.000051962 -0.000684711 15 1 0.000048967 0.000002667 0.000034740 16 1 0.000043831 0.000013936 0.000035619 17 1 0.000030259 0.000017219 0.000033286 18 8 -0.000843313 0.000126232 -0.000353250 19 8 0.000112944 -0.000444030 -0.000138447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930888 RMS 0.000240995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416434 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.00134 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740284 -1.174060 -0.514812 2 6 0 1.621763 -1.548033 0.136179 3 6 0 0.732603 -0.571751 0.788999 4 6 0 1.102354 0.863613 0.674159 5 6 0 2.343278 1.184464 -0.050769 6 6 0 3.113277 0.231903 -0.610987 7 1 0 -0.643220 -2.030691 1.534916 8 1 0 3.401293 -1.899291 -0.987766 9 1 0 1.333951 -2.595996 0.218025 10 6 0 -0.363094 -0.991022 1.446333 11 6 0 0.348243 1.851896 1.184981 12 1 0 2.605941 2.241020 -0.115837 13 1 0 4.028964 0.471564 -1.148317 14 16 0 -2.169129 -0.135573 -0.777649 15 1 0 0.598236 2.899206 1.090008 16 1 0 -0.580825 1.691014 1.713268 17 1 0 -1.030759 -0.335981 1.986984 18 8 0 -1.777694 1.219027 -0.809984 19 8 0 -3.230306 -0.861028 -0.197262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 4.047629 2.705470 2.139576 3.487825 4.665917 8 H 1.089302 2.133861 3.470038 3.959893 3.392183 9 H 2.129959 1.089845 2.187509 3.497226 3.922100 10 C 3.675670 2.442627 1.344779 2.486657 3.781336 11 C 4.215159 3.779068 2.485679 1.343997 2.439817 12 H 3.440929 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469894 2.134098 14 S 5.024925 4.147408 3.326363 3.716009 4.757381 15 H 4.873942 4.662117 3.486576 2.137921 2.699423 16 H 4.919630 4.222563 2.774793 2.144163 3.452362 17 H 4.602405 3.454045 2.144809 2.777176 4.224727 18 O 5.121144 4.484211 3.473504 3.259398 4.190467 19 O 5.987217 4.911795 4.094025 4.744017 5.938883 6 7 8 9 10 6 C 0.000000 7 H 4.882161 0.000000 8 H 2.183324 4.768572 0.000000 9 H 3.442423 2.441920 2.492636 0.000000 10 C 4.220577 1.080383 4.573883 2.639061 0.000000 11 C 3.673594 4.022429 5.302202 4.657292 2.942191 12 H 2.130520 5.615117 4.305231 5.012599 4.658502 13 H 1.088414 5.940566 2.457784 4.305800 5.306745 14 S 5.297795 3.356759 5.846747 4.395067 2.989925 15 H 4.041451 5.103239 5.932946 5.612386 4.023059 16 H 4.601909 3.726499 6.003595 4.927533 2.704068 17 H 4.923920 1.796273 5.562029 3.718701 1.080352 18 O 4.993556 4.164884 6.047927 5.029268 3.460690 19 O 6.450326 3.325894 6.758772 4.900512 3.307447 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571357 2.494390 0.000000 14 S 3.760201 5.374708 6.238780 0.000000 15 H 1.080914 2.432725 4.761664 4.511800 0.000000 16 H 1.080805 3.715322 5.561105 3.473298 1.799547 17 H 2.707704 4.928324 6.006917 2.996539 3.731572 18 O 2.983290 4.554400 5.864337 1.410393 3.475344 19 O 4.698570 6.609925 7.441593 1.410401 5.518529 16 17 18 19 16 H 0.000000 17 H 2.094295 0.000000 18 O 2.832326 3.286182 0.000000 19 O 4.145213 3.143980 2.610007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970428 0.6011053 0.5403356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730929370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120756862860E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046514 -0.000051374 -0.000091142 2 6 -0.000015659 0.000030208 0.000008176 3 6 0.000167118 0.000073704 0.000165225 4 6 0.000284023 0.000051842 0.000195665 5 6 0.000268243 -0.000051826 0.000109532 6 6 0.000096023 -0.000084449 -0.000015663 7 1 0.000012518 0.000015600 0.000026859 8 1 -0.000019875 -0.000002190 -0.000015267 9 1 -0.000010521 0.000008206 -0.000002601 10 6 0.000224031 0.000150037 0.000298829 11 6 0.000433902 0.000088790 0.000312427 12 1 0.000031978 -0.000010421 0.000014049 13 1 0.000005050 -0.000012831 -0.000005405 14 16 -0.000874342 0.000053030 -0.000646033 15 1 0.000045182 0.000002315 0.000031304 16 1 0.000041039 0.000012757 0.000032642 17 1 0.000028993 0.000015577 0.000031602 18 8 -0.000795180 0.000120113 -0.000315685 19 8 0.000123990 -0.000409087 -0.000134513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874342 RMS 0.000225521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251203 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.27065 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738990 -1.175663 -0.517431 2 6 0 1.621390 -1.547363 0.136385 3 6 0 0.737285 -0.569567 0.793866 4 6 0 1.110520 0.865020 0.679713 5 6 0 2.350829 1.183248 -0.047548 6 6 0 3.116283 0.229323 -0.611627 7 1 0 -0.639081 -2.025791 1.544029 8 1 0 3.396110 -1.901973 -0.994093 9 1 0 1.330444 -2.594562 0.217024 10 6 0 -0.356623 -0.986787 1.455240 11 6 0 0.360594 1.854589 1.194030 12 1 0 2.616871 2.239045 -0.110996 13 1 0 4.031453 0.467085 -1.150700 14 16 0 -2.178061 -0.134631 -0.784992 15 1 0 0.613592 2.901292 1.100718 16 1 0 -0.567631 1.695337 1.724281 17 1 0 -1.021768 -0.330151 1.997032 18 8 0 -1.794786 1.221985 -0.816710 19 8 0 -3.228713 -0.870810 -0.199542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876330 2.468756 1.346877 7 H 4.047678 2.705565 2.139559 3.487826 4.665899 8 H 1.089284 2.133860 3.470081 3.960026 3.392219 9 H 2.129953 1.089852 2.187508 3.497307 3.922121 10 C 3.675585 2.442573 1.344664 2.486591 3.781233 11 C 4.215245 3.779087 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 S 5.033163 4.156992 3.343831 3.736232 4.774042 15 H 4.874145 4.662202 3.486592 2.137893 2.699663 16 H 4.919518 4.222361 2.774575 2.144000 3.452394 17 H 4.602251 3.453969 2.144573 2.776763 4.224345 18 O 5.137451 4.499770 3.494996 3.287477 4.216543 19 O 5.983934 4.908571 4.099603 4.755537 5.947566 6 7 8 9 10 6 C 0.000000 7 H 4.882126 0.000000 8 H 2.183348 4.768664 0.000000 9 H 3.442414 2.442022 2.492681 0.000000 10 C 4.220419 1.080368 4.573817 2.638999 0.000000 11 C 3.673651 4.022338 5.302264 4.657263 2.942116 12 H 2.130499 5.615083 4.305242 5.012609 4.658407 13 H 1.088424 5.940529 2.457768 4.305787 5.306588 14 S 5.309671 3.371838 5.851377 4.400558 3.010390 15 H 4.041659 5.103123 5.933127 5.612416 4.022955 16 H 4.601835 3.726177 6.003453 4.927246 2.703830 17 H 4.923574 1.796346 5.561933 3.718722 1.080337 18 O 5.014582 4.178132 6.061021 5.040010 3.479761 19 O 6.452835 3.328696 6.751510 4.891908 3.316723 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571448 2.494367 0.000000 14 S 3.783952 5.392586 6.249310 0.000000 15 H 1.080880 2.433095 4.761935 4.534982 0.000000 16 H 1.080800 3.715496 5.561087 3.498389 1.799568 17 H 2.707180 4.927904 6.006567 3.019089 3.730952 18 O 3.014784 4.582047 5.884427 1.410075 3.506692 19 O 4.717305 6.621925 7.443432 1.410171 5.539200 16 17 18 19 16 H 0.000000 17 H 2.093618 0.000000 18 O 2.861225 3.305121 0.000000 19 O 4.167441 3.160357 2.610907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882173 0.5979498 0.5382381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9444564963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121829706096E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043369 -0.000048413 -0.000081773 2 6 -0.000013624 0.000027621 0.000011257 3 6 0.000156953 0.000066305 0.000156798 4 6 0.000263710 0.000046582 0.000180838 5 6 0.000247548 -0.000050279 0.000098440 6 6 0.000087569 -0.000079343 -0.000015025 7 1 0.000012040 0.000014417 0.000025426 8 1 -0.000018661 -0.000001813 -0.000013626 9 1 -0.000009639 0.000007778 -0.000001930 10 6 0.000212887 0.000137619 0.000282755 11 6 0.000401250 0.000080146 0.000284757 12 1 0.000029412 -0.000009966 0.000012502 13 1 0.000004374 -0.000012004 -0.000005067 14 16 -0.000823244 0.000055091 -0.000611186 15 1 0.000041541 0.000002030 0.000028056 16 1 0.000038249 0.000011645 0.000029727 17 1 0.000027916 0.000013994 0.000030154 18 8 -0.000749266 0.000114558 -0.000280410 19 8 0.000134353 -0.000375967 -0.000131694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823244 RMS 0.000211284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207229 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53995 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737706 -1.177282 -0.519957 2 6 0 1.621057 -1.546729 0.136704 3 6 0 0.742013 -0.567448 0.798818 4 6 0 1.118635 0.866357 0.685204 5 6 0 2.358280 1.181989 -0.044437 6 6 0 3.119231 0.226719 -0.612291 7 1 0 -0.634789 -2.020994 1.553315 8 1 0 3.390956 -1.904653 -1.000268 9 1 0 1.327019 -2.593160 0.216203 10 6 0 -0.350030 -0.982651 1.464313 11 6 0 0.372792 1.857206 1.202837 12 1 0 2.627637 2.237022 -0.106367 13 1 0 4.033857 0.462596 -1.153132 14 16 0 -2.187025 -0.133577 -0.792477 15 1 0 0.628683 2.903301 1.110981 16 1 0 -0.554547 1.699580 1.735110 17 1 0 -1.012560 -0.324468 2.007406 18 8 0 -1.812005 1.225060 -0.823097 19 8 0 -3.226815 -0.880576 -0.201888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 4.047719 2.705652 2.139544 3.487823 4.665874 8 H 1.089267 2.133860 3.470119 3.960146 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442521 1.344558 2.486527 3.781129 11 C 4.215324 3.779097 2.485659 1.343877 2.440036 12 H 3.441024 3.922890 3.498570 2.186869 1.090635 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 S 5.041484 4.166757 3.361507 3.756434 4.790624 15 H 4.874330 4.662273 3.486601 2.137867 2.699891 16 H 4.919410 4.222164 2.774369 2.143852 3.452427 17 H 4.602103 3.453894 2.144353 2.776377 4.223983 18 O 5.153931 4.515523 3.516632 3.315462 4.242575 19 O 5.980361 4.905127 4.105004 4.766723 5.955859 6 7 8 9 10 6 C 0.000000 7 H 4.882083 0.000000 8 H 2.183370 4.768747 0.000000 9 H 3.442404 2.442117 2.492725 0.000000 10 C 4.220265 1.080354 4.573753 2.638941 0.000000 11 C 3.673705 4.022249 5.302317 4.657226 2.942045 12 H 2.130480 5.615040 4.305251 5.012616 4.658308 13 H 1.088433 5.940483 2.457754 4.305775 5.306432 14 S 5.321526 3.387406 5.856087 4.406301 3.031267 15 H 4.041854 5.103009 5.933291 5.612431 4.022852 16 H 4.601767 3.725877 6.003314 4.926965 2.703612 17 H 4.923243 1.796416 5.561837 3.718737 1.080325 18 O 5.035694 4.191662 6.074314 5.050982 3.499086 19 O 6.454986 3.331649 6.743963 4.883150 3.326039 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571534 2.494346 0.000000 14 S 3.807514 5.410311 6.259782 0.000000 15 H 1.080848 2.433451 4.762191 4.557850 0.000000 16 H 1.080795 3.715667 5.561072 3.523372 1.799587 17 H 2.706701 4.927504 6.006230 3.042229 3.730381 18 O 3.045875 4.609576 5.904607 1.409778 3.537528 19 O 4.735597 6.633487 7.444887 1.409953 5.559336 16 17 18 19 16 H 0.000000 17 H 2.093009 0.000000 18 O 2.889774 3.324439 0.000000 19 O 4.189294 3.176974 2.611760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794530 0.5948275 0.5361508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193860173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122831674626E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040535 -0.000045743 -0.000073480 2 6 -0.000011338 0.000024971 0.000014300 3 6 0.000147830 0.000058945 0.000149692 4 6 0.000244655 0.000041367 0.000166879 5 6 0.000228205 -0.000048830 0.000088346 6 6 0.000079532 -0.000074479 -0.000014655 7 1 0.000011773 0.000013232 0.000024335 8 1 -0.000017566 -0.000001454 -0.000012175 9 1 -0.000008775 0.000007324 -0.000001285 10 6 0.000203941 0.000125517 0.000269555 11 6 0.000369780 0.000072160 0.000258225 12 1 0.000027020 -0.000009524 0.000011119 13 1 0.000003723 -0.000011211 -0.000004775 14 16 -0.000777152 0.000057911 -0.000579574 15 1 0.000038047 0.000001814 0.000024981 16 1 0.000035484 0.000010606 0.000026906 17 1 0.000027019 0.000012475 0.000028912 18 8 -0.000705739 0.000109552 -0.000247364 19 8 0.000144096 -0.000344633 -0.000129939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777152 RMS 0.000198221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297049 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80925 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736432 -1.178918 -0.522398 2 6 0 1.620777 -1.546143 0.137150 3 6 0 0.746804 -0.565411 0.803877 4 6 0 1.126682 0.867615 0.690621 5 6 0 2.365617 1.180683 -0.041437 6 6 0 3.122110 0.224093 -0.612988 7 1 0 -0.630274 -2.016332 1.562868 8 1 0 3.385830 -1.907326 -1.006307 9 1 0 1.323701 -2.591803 0.215581 10 6 0 -0.343269 -0.978643 1.473617 11 6 0 0.384791 1.859735 1.211355 12 1 0 2.638221 2.234952 -0.101947 13 1 0 4.036165 0.458104 -1.155620 14 16 0 -2.196030 -0.132391 -0.800120 15 1 0 0.643442 2.905226 1.120732 16 1 0 -0.541639 1.703726 1.745673 17 1 0 -1.003092 -0.318963 2.018166 18 8 0 -1.829330 1.228263 -0.829113 19 8 0 -3.224599 -0.890315 -0.204317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.047754 2.705732 2.139529 3.487817 4.665841 8 H 1.089249 2.133860 3.470153 3.960254 3.392287 9 H 2.129945 1.089868 2.187503 3.497436 3.922156 10 C 3.675424 2.442473 1.344458 2.486465 3.781024 11 C 4.215393 3.779099 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498573 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 S 5.049904 4.176743 3.379435 3.776604 4.807118 15 H 4.874497 4.662328 3.486603 2.137844 2.700106 16 H 4.919302 4.221971 2.774175 2.143715 3.452460 17 H 4.601960 3.453822 2.144148 2.776020 4.223637 18 O 5.170569 4.531471 3.538416 3.343302 4.268522 19 O 5.976484 4.901467 4.110238 4.777539 5.963730 6 7 8 9 10 6 C 0.000000 7 H 4.882033 0.000000 8 H 2.183390 4.768819 0.000000 9 H 3.442394 2.442206 2.492769 0.000000 10 C 4.220112 1.080341 4.573691 2.638887 0.000000 11 C 3.673755 4.022166 5.302359 4.657179 2.941979 12 H 2.130462 5.614988 4.305259 5.012620 4.658205 13 H 1.088442 5.940427 2.457741 4.305762 5.306276 14 S 5.333358 3.403606 5.860893 4.412353 3.052662 15 H 4.042036 5.102898 5.933434 5.612431 4.022756 16 H 4.601701 3.725601 6.003174 4.926687 2.703417 17 H 4.922924 1.796483 5.561742 3.718748 1.080315 18 O 5.056860 4.205557 6.087792 5.062203 3.518718 19 O 6.456751 3.334873 6.736117 4.874259 3.335465 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571616 2.494326 0.000000 14 S 3.830827 5.427867 6.270193 0.000000 15 H 1.080816 2.433794 4.762432 4.580326 0.000000 16 H 1.080790 3.715833 5.561058 3.548153 1.799603 17 H 2.706268 4.927121 6.005903 3.066047 3.729860 18 O 3.076459 4.636939 5.924845 1.409499 3.567731 19 O 4.753378 6.644579 7.445932 1.409746 5.578855 16 17 18 19 16 H 0.000000 17 H 2.092477 0.000000 18 O 2.917831 3.344186 0.000000 19 O 4.210674 3.193896 2.612569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707368 0.5917392 0.5340754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978623046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123768396018E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037955 -0.000043345 -0.000066126 2 6 -0.000008926 0.000022299 0.000017238 3 6 0.000139619 0.000051673 0.000143707 4 6 0.000226843 0.000036227 0.000153738 5 6 0.000210196 -0.000047470 0.000079193 6 6 0.000072003 -0.000069912 -0.000014432 7 1 0.000011683 0.000012053 0.000023522 8 1 -0.000016580 -0.000001117 -0.000010895 9 1 -0.000007940 0.000006853 -0.000000677 10 6 0.000196950 0.000113832 0.000258791 11 6 0.000339566 0.000064847 0.000232865 12 1 0.000024799 -0.000009091 0.000009880 13 1 0.000003113 -0.000010459 -0.000004521 14 16 -0.000735636 0.000061298 -0.000550667 15 1 0.000034707 0.000001664 0.000022072 16 1 0.000032761 0.000009645 0.000024200 17 1 0.000026299 0.000011022 0.000027853 18 8 -0.000664761 0.000105051 -0.000216562 19 8 0.000153260 -0.000315069 -0.000129180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735636 RMS 0.000186283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522301 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.07855 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735170 -1.180574 -0.524756 2 6 0 1.620564 -1.545615 0.137731 3 6 0 0.751667 -0.563475 0.809063 4 6 0 1.134642 0.868784 0.695950 5 6 0 2.372825 1.179330 -0.038551 6 6 0 3.124911 0.221447 -0.613721 7 1 0 -0.625466 -2.011840 1.572776 8 1 0 3.380732 -1.909990 -1.012225 9 1 0 1.320511 -2.590507 0.215170 10 6 0 -0.336295 -0.974792 1.483210 11 6 0 0.396537 1.862168 1.219531 12 1 0 2.648600 2.232835 -0.097734 13 1 0 4.038365 0.453619 -1.158167 14 16 0 -2.205082 -0.131051 -0.807930 15 1 0 0.657799 2.907064 1.129907 16 1 0 -0.528977 1.707760 1.755888 17 1 0 -0.993324 -0.313668 2.029370 18 8 0 -1.846741 1.231604 -0.834731 19 8 0 -3.222051 -0.900017 -0.206849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 4.047780 2.705804 2.139514 3.487808 4.665800 8 H 1.089231 2.133860 3.470184 3.960350 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922169 10 C 3.675347 2.442428 1.344366 2.486405 3.780916 11 C 4.215451 3.779090 2.485628 1.343781 2.440236 12 H 3.441106 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394414 3.963187 3.470118 2.134062 14 S 5.058436 4.186985 3.397650 3.796721 4.823513 15 H 4.874645 4.662368 3.486601 2.137822 2.700310 16 H 4.919193 4.221777 2.773992 2.143589 3.452492 17 H 4.601820 3.453752 2.143956 2.775687 4.223304 18 O 5.187349 4.547619 3.560350 3.370945 4.294342 19 O 5.972290 4.897597 4.115310 4.787951 5.971150 6 7 8 9 10 6 C 0.000000 7 H 4.881974 0.000000 8 H 2.183409 4.768882 0.000000 9 H 3.442384 2.442290 2.492812 0.000000 10 C 4.219959 1.080329 4.573630 2.638839 0.000000 11 C 3.673799 4.022091 5.302390 4.657122 2.941923 12 H 2.130445 5.614925 4.305266 5.012620 4.658096 13 H 1.088450 5.940359 2.457728 4.305751 5.306118 14 S 5.345166 3.420572 5.865807 4.418763 3.074669 15 H 4.042204 5.102795 5.933557 5.612416 4.022667 16 H 4.601637 3.725354 6.003031 4.926410 2.703250 17 H 4.922614 1.796548 5.561646 3.718757 1.080306 18 O 5.078049 4.219897 6.101442 5.073688 3.538712 19 O 6.458107 3.338483 6.727958 4.865257 3.345068 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571692 2.494309 0.000000 14 S 3.853822 5.445234 6.280537 0.000000 15 H 1.080785 2.434127 4.762657 4.602330 0.000000 16 H 1.080785 3.715994 5.561043 3.572634 1.799616 17 H 2.705885 4.926749 6.005582 3.090627 3.729390 18 O 3.106429 4.664089 5.945111 1.409239 3.597178 19 O 4.770577 6.655164 7.446541 1.409550 5.597679 16 17 18 19 16 H 0.000000 17 H 2.092027 0.000000 18 O 2.945256 3.364411 0.000000 19 O 4.231487 3.211185 2.613334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620588 0.5886861 0.5320139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9799110463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645367650E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035599 -0.000041228 -0.000059580 2 6 -0.000006467 0.000019637 0.000019988 3 6 0.000132151 0.000044557 0.000138696 4 6 0.000210234 0.000031220 0.000141376 5 6 0.000193505 -0.000046196 0.000070926 6 6 0.000065041 -0.000065665 -0.000014277 7 1 0.000011745 0.000010893 0.000022941 8 1 -0.000015687 -0.000000807 -0.000009754 9 1 -0.000007145 0.000006372 -0.000000118 10 6 0.000191682 0.000102669 0.000250022 11 6 0.000310718 0.000058189 0.000208743 12 1 0.000022746 -0.000008671 0.000008776 13 1 0.000002555 -0.000009751 -0.000004286 14 16 -0.000698261 0.000065073 -0.000523993 15 1 0.000031530 0.000001572 0.000019331 16 1 0.000030107 0.000008763 0.000021637 17 1 0.000025740 0.000009639 0.000026940 18 8 -0.000626473 0.000100982 -0.000188053 19 8 0.000161879 -0.000287249 -0.000129316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698261 RMS 0.000175419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889180 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34784 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733921 -1.182251 -0.527036 2 6 0 1.620430 -1.545157 0.138455 3 6 0 0.756615 -0.561655 0.814390 4 6 0 1.142494 0.869856 0.701179 5 6 0 2.379888 1.177926 -0.035781 6 6 0 3.127626 0.218785 -0.614490 7 1 0 -0.620300 -2.007550 1.583117 8 1 0 3.375665 -1.912641 -1.018034 9 1 0 1.317471 -2.589285 0.214980 10 6 0 -0.329069 -0.971125 1.493146 11 6 0 0.407980 1.864495 1.227314 12 1 0 2.658755 2.230674 -0.093726 13 1 0 4.040452 0.449149 -1.160770 14 16 0 -2.214187 -0.129538 -0.815910 15 1 0 0.671684 2.908810 1.138441 16 1 0 -0.516624 1.711668 1.765678 17 1 0 -0.983216 -0.308613 2.041067 18 8 0 -1.864217 1.235092 -0.839926 19 8 0 -3.219159 -0.909669 -0.209502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526648 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 4.047797 2.705869 2.139498 3.487796 4.665750 8 H 1.089213 2.133861 3.470211 3.960434 3.392345 9 H 2.129944 1.089882 2.187495 3.497522 3.922179 10 C 3.675271 2.442385 1.344279 2.486347 3.780805 11 C 4.215496 3.779071 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184057 3.394370 3.963150 3.470160 2.134054 14 S 5.067092 4.197508 3.416177 3.816760 4.839793 15 H 4.874773 4.662393 3.486595 2.137801 2.700503 16 H 4.919079 4.221582 2.773821 2.143473 3.452523 17 H 4.601684 3.453685 2.143777 2.775379 4.222980 18 O 5.204259 4.563965 3.582432 3.398340 4.319994 19 O 5.967771 4.893520 4.120224 4.797923 5.978090 6 7 8 9 10 6 C 0.000000 7 H 4.881904 0.000000 8 H 2.183426 4.768934 0.000000 9 H 3.442373 2.442370 2.492856 0.000000 10 C 4.219805 1.080318 4.573569 2.638796 0.000000 11 C 3.673838 4.022026 5.302406 4.657054 2.941879 12 H 2.130430 5.614851 4.305272 5.012618 4.657980 13 H 1.088458 5.940277 2.457716 4.305739 5.305955 14 S 5.356945 3.438421 5.870840 4.425573 3.097367 15 H 4.042357 5.102701 5.933657 5.612385 4.022588 16 H 4.601571 3.725139 6.002881 4.926130 2.703114 17 H 4.922311 1.796612 5.561551 3.718766 1.080300 18 O 5.099235 4.234760 6.115253 5.085452 3.559115 19 O 6.459032 3.342589 6.719478 4.856162 3.354908 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571762 2.494293 0.000000 14 S 3.876428 5.462391 6.290812 0.000000 15 H 1.080755 2.434452 4.762867 4.623775 0.000000 16 H 1.080779 3.716152 5.561024 3.596714 1.799626 17 H 2.705553 4.926385 6.005264 3.116036 3.728972 18 O 3.135683 4.690978 5.965380 1.408996 3.625750 19 O 4.787125 6.665210 7.446693 1.409363 5.615727 16 17 18 19 16 H 0.000000 17 H 2.091669 0.000000 18 O 2.971919 3.385160 0.000000 19 O 4.251639 3.228897 2.614058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534132 0.5856701 0.5299685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6656149472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125467934660E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033440 -0.000039369 -0.000053736 2 6 -0.000004042 0.000017021 0.000022529 3 6 0.000125311 0.000037657 0.000134507 4 6 0.000194798 0.000026378 0.000129807 5 6 0.000178080 -0.000044991 0.000063458 6 6 0.000058689 -0.000061766 -0.000014114 7 1 0.000011921 0.000009771 0.000022534 8 1 -0.000014880 -0.000000525 -0.000008743 9 1 -0.000006400 0.000005894 0.000000388 10 6 0.000187871 0.000092121 0.000242795 11 6 0.000283342 0.000052170 0.000185925 12 1 0.000020852 -0.000008259 0.000007793 13 1 0.000002058 -0.000009093 -0.000004065 14 16 -0.000664487 0.000069054 -0.000499083 15 1 0.000028528 0.000001520 0.000016763 16 1 0.000027544 0.000007959 0.000019235 17 1 0.000025324 0.000008335 0.000026147 18 8 -0.000590999 0.000097291 -0.000161886 19 8 0.000169930 -0.000261166 -0.000130252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664487 RMS 0.000165565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016393968 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61713 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732688 -1.183950 -0.529238 2 6 0 1.620382 -1.544777 0.139325 3 6 0 0.761654 -0.559967 0.819868 4 6 0 1.150217 0.870821 0.706292 5 6 0 2.386793 1.176473 -0.033128 6 6 0 3.130251 0.216107 -0.615294 7 1 0 -0.614719 -2.003492 1.593954 8 1 0 3.370632 -1.915278 -1.023739 9 1 0 1.314596 -2.588149 0.215015 10 6 0 -0.321557 -0.967668 1.503464 11 6 0 0.419069 1.866709 1.234657 12 1 0 2.668666 2.228469 -0.089923 13 1 0 4.042422 0.444701 -1.163421 14 16 0 -2.223341 -0.127834 -0.824057 15 1 0 0.685029 2.910462 1.146272 16 1 0 -0.504645 1.715437 1.774972 17 1 0 -0.972735 -0.303826 2.053297 18 8 0 -1.881740 1.238735 -0.844680 19 8 0 -3.215914 -0.919258 -0.212296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 4.047804 2.705927 2.139480 3.487781 4.665688 8 H 1.089195 2.133862 3.470235 3.960506 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442347 1.344198 2.486291 3.780690 11 C 4.215528 3.779040 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394325 3.963109 3.470196 2.134048 14 S 5.075876 4.208330 3.435029 3.836688 4.855937 15 H 4.874879 4.662401 3.486586 2.137783 2.700686 16 H 4.918959 4.221384 2.773662 2.143366 3.452553 17 H 4.601550 3.453622 2.143609 2.775093 4.222663 18 O 5.221288 4.580509 3.604660 3.425439 4.345442 19 O 5.962917 4.889240 4.124984 4.807420 5.984523 6 7 8 9 10 6 C 0.000000 7 H 4.881823 0.000000 8 H 2.183441 4.768975 0.000000 9 H 3.442363 2.442448 2.492900 0.000000 10 C 4.219649 1.080307 4.573509 2.638760 0.000000 11 C 3.673869 4.021973 5.302406 4.656973 2.941849 12 H 2.130416 5.614762 4.305277 5.012614 4.657854 13 H 1.088464 5.940179 2.457705 4.305728 5.305787 14 S 5.368689 3.457244 5.876000 4.432812 3.120810 15 H 4.042496 5.102618 5.933733 5.612336 4.022523 16 H 4.601503 3.724959 6.002721 4.925846 2.703015 17 H 4.922012 1.796674 5.561454 3.718776 1.080294 18 O 5.120394 4.250213 6.129215 5.097504 3.579967 19 O 6.459510 3.347285 6.710670 4.846990 3.365038 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571824 2.494280 0.000000 14 S 3.898568 5.479311 6.301012 0.000000 15 H 1.080725 2.434771 4.763061 4.644573 0.000000 16 H 1.080774 3.716307 5.561002 3.620292 1.799632 17 H 2.705274 4.926023 6.004945 3.142317 3.728609 18 O 3.164129 4.717565 5.985630 1.408768 3.653336 19 O 4.802955 6.674686 7.446372 1.409185 5.632923 16 17 18 19 16 H 0.000000 17 H 2.091410 0.000000 18 O 2.997701 3.406472 0.000000 19 O 4.271046 3.247079 2.614739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447983 0.5826937 0.5279416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3551118894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241216787E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031468 -0.000037756 -0.000048503 2 6 -0.000001719 0.000014484 0.000024838 3 6 0.000118958 0.000031041 0.000130991 4 6 0.000180467 0.000021763 0.000119003 5 6 0.000163905 -0.000043848 0.000056765 6 6 0.000052943 -0.000058229 -0.000013932 7 1 0.000012191 0.000008703 0.000022248 8 1 -0.000014145 -0.000000276 -0.000007843 9 1 -0.000005708 0.000005422 0.000000842 10 6 0.000185210 0.000082293 0.000236683 11 6 0.000257544 0.000046748 0.000164498 12 1 0.000019118 -0.000007858 0.000006923 13 1 0.000001624 -0.000008488 -0.000003853 14 16 -0.000633810 0.000073140 -0.000475456 15 1 0.000025707 0.000001498 0.000014369 16 1 0.000025096 0.000007226 0.000016999 17 1 0.000025030 0.000007108 0.000025408 18 8 -0.000558387 0.000093794 -0.000138092 19 8 0.000177443 -0.000236766 -0.000131890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633810 RMS 0.000156644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041262 at pt 191 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.88641 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731473 -1.185675 -0.531361 2 6 0 1.620428 -1.544485 0.140345 3 6 0 0.766787 -0.558423 0.825502 4 6 0 1.157790 0.871676 0.711275 5 6 0 2.393528 1.174968 -0.030593 6 6 0 3.132781 0.213416 -0.616130 7 1 0 -0.608680 -1.999690 1.605332 8 1 0 3.365638 -1.917900 -1.029346 9 1 0 1.311898 -2.587110 0.215277 10 6 0 -0.313735 -0.964440 1.514189 11 6 0 0.429759 1.868803 1.241516 12 1 0 2.678315 2.226222 -0.086322 13 1 0 4.044275 0.440280 -1.166111 14 16 0 -2.232539 -0.125928 -0.832356 15 1 0 0.697775 2.912019 1.153350 16 1 0 -0.493095 1.719058 1.783710 17 1 0 -0.961861 -0.299327 2.066082 18 8 0 -1.899293 1.242538 -0.848983 19 8 0 -3.212308 -0.928772 -0.215248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.047802 2.705980 2.139461 3.487764 4.665614 8 H 1.089177 2.133863 3.470255 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442312 1.344123 2.486238 3.780567 11 C 4.215545 3.778996 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963062 3.470227 2.134041 14 S 5.084789 4.219456 3.454200 3.856468 4.871924 15 H 4.874964 4.662392 3.486576 2.137766 2.700860 16 H 4.918828 4.221179 2.773515 2.143268 3.452582 17 H 4.601417 3.453563 2.143453 2.774828 4.222348 18 O 5.238425 4.597250 3.627029 3.452203 4.370656 19 O 5.957723 4.884761 4.129590 4.816411 5.990427 6 7 8 9 10 6 C 0.000000 7 H 4.881728 0.000000 8 H 2.183455 4.769006 0.000000 9 H 3.442354 2.442527 2.492945 0.000000 10 C 4.219488 1.080297 4.573449 2.638734 0.000000 11 C 3.673892 4.021934 5.302388 4.656877 2.941836 12 H 2.130404 5.614656 4.305282 5.012606 4.657716 13 H 1.088470 5.940062 2.457695 4.305718 5.305610 14 S 5.380387 3.477100 5.881288 4.440494 3.145025 15 H 4.042619 5.102548 5.933782 5.612268 4.022473 16 H 4.601431 3.724818 6.002547 4.925553 2.702957 17 H 4.921713 1.796736 5.561357 3.718791 1.080290 18 O 5.141506 4.266309 6.143322 5.109854 3.601295 19 O 6.459524 3.352649 6.701530 4.837755 3.375493 11 12 13 14 15 11 C 0.000000 12 H 2.635698 0.000000 13 H 4.571878 2.494269 0.000000 14 S 3.920169 5.495967 6.311131 0.000000 15 H 1.080697 2.435086 4.763239 4.664642 0.000000 16 H 1.080767 3.716460 5.560975 3.643273 1.799634 17 H 2.705051 4.925659 6.004621 3.169484 3.728299 18 O 3.191689 4.743815 6.005846 1.408556 3.679846 19 O 4.818012 6.683565 7.445565 1.409017 5.649202 16 17 18 19 16 H 0.000000 17 H 2.091257 0.000000 18 O 3.022505 3.428372 0.000000 19 O 4.289634 3.265759 2.615381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362176 0.5797598 0.5259355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485982143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126969998283E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029666 -0.000036370 -0.000043780 2 6 0.000000455 0.000012055 0.000026892 3 6 0.000112960 0.000024792 0.000127988 4 6 0.000167177 0.000017430 0.000108967 5 6 0.000150921 -0.000042757 0.000050776 6 6 0.000047789 -0.000055060 -0.000013696 7 1 0.000012514 0.000007711 0.000022027 8 1 -0.000013472 -0.000000060 -0.000007035 9 1 -0.000005074 0.000004964 0.000001243 10 6 0.000183376 0.000073261 0.000231228 11 6 0.000233417 0.000041873 0.000144510 12 1 0.000017534 -0.000007470 0.000006152 13 1 0.000001251 -0.000007935 -0.000003650 14 16 -0.000605604 0.000077155 -0.000452664 15 1 0.000023076 0.000001483 0.000012155 16 1 0.000022778 0.000006563 0.000014935 17 1 0.000024825 0.000005969 0.000024693 18 8 -0.000528620 0.000090412 -0.000116647 19 8 0.000184363 -0.000214016 -0.000134093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605604 RMS 0.000148556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019813669 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15570 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730279 -1.187427 -0.533406 2 6 0 1.620572 -1.544288 0.141513 3 6 0 0.772013 -0.557031 0.831291 4 6 0 1.165198 0.872416 0.716115 5 6 0 2.400082 1.173412 -0.028178 6 6 0 3.135216 0.210712 -0.616991 7 1 0 -0.602157 -1.996160 1.617273 8 1 0 3.360687 -1.920506 -1.034852 9 1 0 1.309383 -2.586178 0.215764 10 6 0 -0.305591 -0.961454 1.525328 11 6 0 0.440014 1.870774 1.247860 12 1 0 2.687691 2.223935 -0.082919 13 1 0 4.046013 0.435889 -1.168827 14 16 0 -2.241767 -0.123810 -0.840784 15 1 0 0.709876 2.913480 1.159639 16 1 0 -0.482020 1.722524 1.791844 17 1 0 -0.950582 -0.295131 2.079423 18 8 0 -1.916869 1.246507 -0.852832 19 8 0 -3.208336 -0.938200 -0.218378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 4.047790 2.706027 2.139440 3.487745 4.665526 8 H 1.089159 2.133864 3.470271 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675046 2.442282 1.344052 2.486187 3.780437 11 C 4.215544 3.778937 2.485556 1.343638 2.440584 12 H 3.441241 3.922832 3.498482 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134035 14 S 5.093821 4.230878 3.473671 3.876057 4.887727 15 H 4.875025 4.662364 3.486563 2.137750 2.701026 16 H 4.918686 4.220965 2.773380 2.143177 3.452610 17 H 4.601284 3.453508 2.143306 2.774582 4.222032 18 O 5.255669 4.614190 3.649536 3.478603 4.395619 19 O 5.952185 4.880083 4.134039 4.824874 5.995785 6 7 8 9 10 6 C 0.000000 7 H 4.881617 0.000000 8 H 2.183468 4.769028 0.000000 9 H 3.442345 2.442609 2.492991 0.000000 10 C 4.219320 1.080288 4.573390 2.638717 0.000000 11 C 3.673907 4.021911 5.302349 4.656763 2.941841 12 H 2.130394 5.614531 4.305286 5.012597 4.657564 13 H 1.088475 5.939925 2.457686 4.305708 5.305422 14 S 5.392026 3.498009 5.886703 4.448621 3.170003 15 H 4.042728 5.102493 5.933802 5.612179 4.022439 16 H 4.601354 3.724718 6.002356 4.925248 2.702942 17 H 4.921410 1.796798 5.561258 3.718812 1.080287 18 O 5.162563 4.283080 6.157572 5.122507 3.623114 19 O 6.459067 3.358729 6.692056 4.828468 3.386293 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571925 2.494261 0.000000 14 S 3.941161 5.512334 6.321160 0.000000 15 H 1.080669 2.435401 4.763404 4.683911 0.000000 16 H 1.080761 3.716614 5.560943 3.665568 1.799632 17 H 2.704885 4.925287 6.004289 3.197519 3.728044 18 O 3.218310 4.769707 6.026020 1.408358 3.705217 19 O 4.832251 6.691830 7.444263 1.408857 5.664518 16 17 18 19 16 H 0.000000 17 H 2.091217 0.000000 18 O 3.046259 3.450867 0.000000 19 O 4.307348 3.284948 2.615983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276790 0.5768716 0.5239527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7463114076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658600039E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028019 -0.000035191 -0.000039481 2 6 0.000002425 0.000009758 0.000028693 3 6 0.000107192 0.000018981 0.000125311 4 6 0.000154850 0.000013430 0.000099682 5 6 0.000139052 -0.000041710 0.000045422 6 6 0.000043204 -0.000052235 -0.000013392 7 1 0.000012858 0.000006812 0.000021820 8 1 -0.000012852 0.000000120 -0.000006306 9 1 -0.000004497 0.000004527 0.000001594 10 6 0.000182008 0.000065092 0.000225992 11 6 0.000211022 0.000037489 0.000125977 12 1 0.000016094 -0.000007098 0.000005469 13 1 0.000000939 -0.000007437 -0.000003450 14 16 -0.000579221 0.000080956 -0.000430235 15 1 0.000020642 0.000001456 0.000010125 16 1 0.000020605 0.000005964 0.000013039 17 1 0.000024668 0.000004923 0.000023959 18 8 -0.000501603 0.000087033 -0.000097484 19 8 0.000190635 -0.000192869 -0.000136734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579221 RMS 0.000141179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021695504 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42498 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729108 -1.189209 -0.535369 2 6 0 1.620812 -1.544189 0.142828 3 6 0 0.777329 -0.555797 0.837225 4 6 0 1.172427 0.873040 0.720799 5 6 0 2.406451 1.171804 -0.025882 6 6 0 3.137557 0.207993 -0.617873 7 1 0 -0.595142 -1.992910 1.629775 8 1 0 3.355784 -1.923100 -1.040254 9 1 0 1.307054 -2.585358 0.216474 10 6 0 -0.297126 -0.958714 1.536871 11 6 0 0.449809 1.872621 1.253666 12 1 0 2.696789 2.221609 -0.079711 13 1 0 4.047643 0.431528 -1.171554 14 16 0 -2.251010 -0.121476 -0.849312 15 1 0 0.721301 2.914848 1.165117 16 1 0 -0.471452 1.725833 1.799339 17 1 0 -0.938905 -0.291240 2.093301 18 8 0 -1.934467 1.250642 -0.856235 19 8 0 -3.203995 -0.947537 -0.221703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439123 2.875998 2.469021 1.346811 7 H 4.047768 2.706070 2.139417 3.487722 4.665423 8 H 1.089140 2.133866 3.470285 3.960650 3.392434 9 H 2.129962 1.089909 2.187478 3.497568 3.922203 10 C 3.674970 2.442258 1.343987 2.486139 3.780295 11 C 4.215525 3.778862 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498440 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 S 5.102959 4.242577 3.493404 3.895411 4.903320 15 H 4.875062 4.662318 3.486550 2.137736 2.701187 16 H 4.918528 4.220740 2.773257 2.143093 3.452638 17 H 4.601149 3.453459 2.143169 2.774353 4.221711 18 O 5.273022 4.631330 3.672174 3.504627 4.420325 19 O 5.946302 4.875207 4.138324 4.832792 6.000588 6 7 8 9 10 6 C 0.000000 7 H 4.881489 0.000000 8 H 2.183480 4.769040 0.000000 9 H 3.442338 2.442696 2.493040 0.000000 10 C 4.219144 1.080280 4.573332 2.638714 0.000000 11 C 3.673912 4.021904 5.302288 4.656631 2.941866 12 H 2.130385 5.614385 4.305290 5.012586 4.657394 13 H 1.088479 5.939764 2.457678 4.305700 5.305220 14 S 5.403588 3.519947 5.892236 4.457177 3.195700 15 H 4.042822 5.102452 5.933793 5.612067 4.022423 16 H 4.601272 3.724661 6.002144 4.924928 2.702975 17 H 4.921102 1.796860 5.561159 3.718842 1.080285 18 O 5.183566 4.300542 6.171973 5.135470 3.645421 19 O 6.458132 3.365544 6.682248 4.819130 3.397439 11 12 13 14 15 11 C 0.000000 12 H 2.636020 0.000000 13 H 4.571963 2.494257 0.000000 14 S 3.961485 5.528385 6.331088 0.000000 15 H 1.080642 2.435719 4.763555 4.702321 0.000000 16 H 1.080754 3.716769 5.560904 3.687103 1.799627 17 H 2.704776 4.924902 6.003943 3.226362 3.727843 18 O 3.243965 4.795237 6.046157 1.408174 3.729417 19 O 4.845646 6.699469 7.442465 1.408705 5.678841 16 17 18 19 16 H 0.000000 17 H 2.091294 0.000000 18 O 3.068923 3.473947 0.000000 19 O 4.324154 3.304633 2.616547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191949 0.5740325 0.5219951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4485094693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310759406E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026503 -0.000034198 -0.000035516 2 6 0.000004153 0.000007615 0.000030227 3 6 0.000101553 0.000013684 0.000122773 4 6 0.000143388 0.000009818 0.000091104 5 6 0.000128225 -0.000040700 0.000040635 6 6 0.000039144 -0.000049741 -0.000013004 7 1 0.000013183 0.000006022 0.000021576 8 1 -0.000012274 0.000000263 -0.000005638 9 1 -0.000003980 0.000004115 0.000001898 10 6 0.000180724 0.000057826 0.000220559 11 6 0.000190390 0.000033541 0.000108900 12 1 0.000014786 -0.000006745 0.000004866 13 1 0.000000684 -0.000006992 -0.000003253 14 16 -0.000553995 0.000084402 -0.000407724 15 1 0.000018407 0.000001401 0.000008275 16 1 0.000018588 0.000005424 0.000011307 17 1 0.000024519 0.000003977 0.000023171 18 8 -0.000477201 0.000083521 -0.000080466 19 8 0.000196209 -0.000173234 -0.000139691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553995 RMS 0.000134375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023674599 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69426 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727962 -1.191026 -0.537245 2 6 0 1.621147 -1.544192 0.144287 3 6 0 0.782724 -0.554719 0.843291 4 6 0 1.179469 0.873550 0.725318 5 6 0 2.412635 1.170144 -0.023702 6 6 0 3.139807 0.205257 -0.618767 7 1 0 -0.587647 -1.989934 1.642811 8 1 0 3.350934 -1.925688 -1.045541 9 1 0 1.304904 -2.584653 0.217401 10 6 0 -0.288355 -0.956216 1.548788 11 6 0 0.459131 1.874347 1.258922 12 1 0 2.705609 2.219244 -0.076692 13 1 0 4.049174 0.427191 -1.174278 14 16 0 -2.260242 -0.118929 -0.857900 15 1 0 0.732040 2.916127 1.169780 16 1 0 -0.461410 1.728987 1.806178 17 1 0 -0.926849 -0.287646 2.107672 18 8 0 -1.952100 1.254943 -0.859201 19 8 0 -3.199282 -0.956780 -0.225241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873042 2.525501 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 4.047735 2.706110 2.139391 3.487698 4.665303 8 H 1.089122 2.133868 3.470294 3.960673 3.392452 9 H 2.129972 1.089915 2.187474 3.497554 3.922206 10 C 3.674893 2.442240 1.343926 2.486092 3.780142 11 C 4.215486 3.778770 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498389 2.187056 1.090529 13 H 2.184042 3.394154 3.962881 3.470289 2.134025 14 S 5.112181 4.254519 3.513347 3.914487 4.918677 15 H 4.875074 4.662252 3.486536 2.137723 2.701344 16 H 4.918353 4.220501 2.773145 2.143016 3.452666 17 H 4.601013 3.453415 2.143042 2.774140 4.221381 18 O 5.290500 4.648681 3.694945 3.530281 4.444791 19 O 5.940070 4.870127 4.142437 4.840158 6.004834 6 7 8 9 10 6 C 0.000000 7 H 4.881343 0.000000 8 H 2.183492 4.769044 0.000000 9 H 3.442331 2.442792 2.493090 0.000000 10 C 4.218958 1.080273 4.573275 2.638725 0.000000 11 C 3.673909 4.021913 5.302202 4.656477 2.941912 12 H 2.130379 5.614215 4.305295 5.012573 4.657204 13 H 1.088483 5.939578 2.457672 4.305693 5.305003 14 S 5.415054 3.542850 5.897871 4.466132 3.222039 15 H 4.042902 5.102427 5.933753 5.611932 4.022423 16 H 4.601182 3.724648 6.001909 4.924588 2.703056 17 H 4.920784 1.796925 5.561057 3.718882 1.080283 18 O 5.204533 4.318683 6.186542 5.148751 3.668199 19 O 6.456720 3.373079 6.672106 4.809739 3.408912 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571995 2.494256 0.000000 14 S 3.981089 5.544097 6.340905 0.000000 15 H 1.080616 2.436045 4.763695 4.719831 0.000000 16 H 1.080747 3.716929 5.560860 3.707817 1.799618 17 H 2.704723 4.924499 6.003581 3.255920 3.727695 18 O 3.268661 4.820420 6.066279 1.408004 3.752453 19 O 4.858189 6.706484 7.440172 1.408561 5.692168 16 17 18 19 16 H 0.000000 17 H 2.091493 0.000000 18 O 3.090489 3.497578 0.000000 19 O 4.340041 3.324782 2.617075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107814 0.5712457 0.5200641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554499501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929544500E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025097 -0.000033363 -0.000031798 2 6 0.000005614 0.000005641 0.000031477 3 6 0.000095951 0.000008965 0.000120181 4 6 0.000132698 0.000006632 0.000083166 5 6 0.000118347 -0.000039712 0.000036337 6 6 0.000035578 -0.000047561 -0.000012511 7 1 0.000013453 0.000005350 0.000021254 8 1 -0.000011724 0.000000369 -0.000005016 9 1 -0.000003520 0.000003731 0.000002158 10 6 0.000179141 0.000051482 0.000214565 11 6 0.000171519 0.000029986 0.000093256 12 1 0.000013598 -0.000006414 0.000004328 13 1 0.000000479 -0.000006599 -0.000003052 14 16 -0.000529294 0.000087354 -0.000384725 15 1 0.000016370 0.000001309 0.000006605 16 1 0.000016732 0.000004938 0.000009728 17 1 0.000024335 0.000003136 0.000022300 18 8 -0.000455210 0.000079771 -0.000065408 19 8 0.000201029 -0.000155017 -0.000142846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529294 RMS 0.000128005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025740943 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96354 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726841 -1.192883 -0.539030 2 6 0 1.621569 -1.544297 0.145883 3 6 0 0.788187 -0.553791 0.849468 4 6 0 1.186320 0.873951 0.729664 5 6 0 2.418639 1.168431 -0.021637 6 6 0 3.141973 0.202498 -0.619666 7 1 0 -0.579703 -1.987219 1.656333 8 1 0 3.346140 -1.928279 -1.050701 9 1 0 1.302923 -2.584063 0.218540 10 6 0 -0.279304 -0.953944 1.561032 11 6 0 0.467980 1.875959 1.263629 12 1 0 2.714162 2.216839 -0.073859 13 1 0 4.050619 0.422868 -1.176982 14 16 0 -2.269439 -0.116172 -0.866504 15 1 0 0.742101 2.917321 1.173642 16 1 0 -0.451894 1.731996 1.812357 17 1 0 -0.914448 -0.284327 2.122471 18 8 0 -1.969793 1.259409 -0.861748 19 8 0 -3.194196 -0.965934 -0.229014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 4.047693 2.706148 2.139362 3.487670 4.665164 8 H 1.089103 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187470 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779975 11 C 4.215426 3.778660 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394112 3.962805 3.470300 2.134021 14 S 5.121460 4.266663 3.533433 3.933239 4.933770 15 H 4.875060 4.662166 3.486521 2.137711 2.701497 16 H 4.918159 4.220246 2.773045 2.142945 3.452695 17 H 4.600874 3.453376 2.142922 2.773941 4.221039 18 O 5.308131 4.666258 3.717850 3.555590 4.469049 19 O 5.933489 4.864837 4.146366 4.846974 6.008530 6 7 8 9 10 6 C 0.000000 7 H 4.881178 0.000000 8 H 2.183503 4.769041 0.000000 9 H 3.442327 2.442898 2.493143 0.000000 10 C 4.218760 1.080267 4.573218 2.638752 0.000000 11 C 3.673895 4.021939 5.302089 4.656300 2.941978 12 H 2.130375 5.614019 4.305301 5.012559 4.656992 13 H 1.088486 5.939366 2.457667 4.305688 5.304769 14 S 5.426404 3.566614 5.903591 4.475441 3.248913 15 H 4.042969 5.102418 5.933680 5.611770 4.022442 16 H 4.601085 3.724679 6.001648 4.924226 2.703188 17 H 4.920454 1.796991 5.560954 3.718934 1.080282 18 O 5.225496 4.337473 6.201306 5.162361 3.691416 19 O 6.454833 3.381291 6.661626 4.800283 3.420672 11 12 13 14 15 11 C 0.000000 12 H 2.636363 0.000000 13 H 4.572019 2.494260 0.000000 14 S 3.999940 5.559452 6.350598 0.000000 15 H 1.080591 2.436382 4.763824 4.736418 0.000000 16 H 1.080739 3.717095 5.560809 3.727666 1.799605 17 H 2.704728 4.924074 6.003200 3.286069 3.727598 18 O 3.292430 4.845294 6.086422 1.407848 3.774368 19 O 4.869894 6.712884 7.437389 1.408426 5.704520 16 17 18 19 16 H 0.000000 17 H 2.091813 0.000000 18 O 3.110979 3.521709 0.000000 19 O 4.355024 3.345342 2.617569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024578 0.5685141 0.5181604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673728746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517324260E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023766 -0.000032660 -0.000028255 2 6 0.000006783 0.000003847 0.000032443 3 6 0.000090325 0.000004871 0.000117335 4 6 0.000122695 0.000003899 0.000075802 5 6 0.000109328 -0.000038738 0.000032456 6 6 0.000032459 -0.000045665 -0.000011902 7 1 0.000013634 0.000004800 0.000020820 8 1 -0.000011191 0.000000438 -0.000004427 9 1 -0.000003116 0.000003380 0.000002376 10 6 0.000176912 0.000046047 0.000207727 11 6 0.000154365 0.000026788 0.000078992 12 1 0.000012519 -0.000006105 0.000003842 13 1 0.000000320 -0.000006255 -0.000002847 14 16 -0.000504574 0.000089708 -0.000360906 15 1 0.000014530 0.000001177 0.000005115 16 1 0.000015040 0.000004504 0.000008293 17 1 0.000024071 0.000002405 0.000021326 18 8 -0.000435398 0.000075637 -0.000052086 19 8 0.000205065 -0.000138077 -0.000146104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504574 RMS 0.000121935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027901533 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23283 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725746 -1.194787 -0.540714 2 6 0 1.622068 -1.544503 0.147611 3 6 0 0.793700 -0.553003 0.855731 4 6 0 1.192982 0.874250 0.733832 5 6 0 2.424473 1.166663 -0.019684 6 6 0 3.144064 0.199707 -0.620559 7 1 0 -0.571358 -1.984738 1.670276 8 1 0 3.341407 -1.930886 -1.055715 9 1 0 1.301094 -2.583585 0.219883 10 6 0 -0.270014 -0.951876 1.573544 11 6 0 0.476370 1.877464 1.267795 12 1 0 2.722464 2.214391 -0.071206 13 1 0 4.051993 0.418543 -1.179652 14 16 0 -2.278570 -0.113215 -0.875079 15 1 0 0.751512 2.918439 1.176727 16 1 0 -0.442895 1.734872 1.817884 17 1 0 -0.901750 -0.281253 2.137618 18 8 0 -1.987585 1.264041 -0.863889 19 8 0 -3.188734 -0.975012 -0.233041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873107 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469029 1.346799 7 H 4.047641 2.706184 2.139330 3.487640 4.665007 8 H 1.089085 2.133873 3.470302 3.960681 3.392483 9 H 2.130000 1.089927 2.187468 3.497493 3.922210 10 C 3.674734 2.442224 1.343816 2.486003 3.779794 11 C 4.215344 3.778530 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498259 2.187094 1.090499 13 H 2.184035 3.394070 3.962721 3.470307 2.134017 14 S 5.130768 4.278955 3.553585 3.951627 4.948575 15 H 4.875021 4.662059 3.486506 2.137700 2.701650 16 H 4.917944 4.219973 2.772955 2.142880 3.452726 17 H 4.600732 3.453344 2.142810 2.773753 4.220684 18 O 5.325952 4.684084 3.740895 3.580595 4.493152 19 O 5.926553 4.859323 4.150096 4.853251 6.011687 6 7 8 9 10 6 C 0.000000 7 H 4.880992 0.000000 8 H 2.183514 4.769031 0.000000 9 H 3.442325 2.443018 2.493199 0.000000 10 C 4.218549 1.080263 4.573163 2.638797 0.000000 11 C 3.673873 4.021981 5.301949 4.656098 2.942064 12 H 2.130373 5.613796 4.305308 5.012545 4.656756 13 H 1.088489 5.939127 2.457664 4.305685 5.304515 14 S 5.437615 3.591101 5.909373 4.485049 3.276188 15 H 4.043024 5.102422 5.933574 5.611582 4.022477 16 H 4.600979 3.724753 6.001357 4.923837 2.703369 17 H 4.920109 1.797060 5.560849 3.719000 1.080281 18 O 5.246507 4.356863 6.216310 5.176312 3.715027 19 O 6.452477 3.390106 6.650806 4.790741 3.432668 11 12 13 14 15 11 C 0.000000 12 H 2.636547 0.000000 13 H 4.572037 2.494268 0.000000 14 S 4.018011 5.574433 6.360154 0.000000 15 H 1.080567 2.436733 4.763945 4.752076 0.000000 16 H 1.080731 3.717270 5.560752 3.746622 1.799589 17 H 2.704786 4.923624 6.002796 3.316657 3.727548 18 O 3.315334 4.869915 6.106642 1.407704 3.795234 19 O 4.880790 6.718686 7.434123 1.408299 5.715937 16 17 18 19 16 H 0.000000 17 H 2.092256 0.000000 18 O 3.130440 3.546268 0.000000 19 O 4.369140 3.366246 2.618031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942453 0.5658406 0.5162839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844940582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075804453E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022481 -0.000032067 -0.000024830 2 6 0.000007648 0.000002238 0.000033117 3 6 0.000084635 0.000001437 0.000114079 4 6 0.000113296 0.000001628 0.000068926 5 6 0.000101077 -0.000037772 0.000028918 6 6 0.000029748 -0.000044021 -0.000011168 7 1 0.000013697 0.000004367 0.000020252 8 1 -0.000010664 0.000000470 -0.000003859 9 1 -0.000002764 0.000003063 0.000002557 10 6 0.000173743 0.000041490 0.000199847 11 6 0.000138856 0.000023924 0.000066046 12 1 0.000011537 -0.000005819 0.000003400 13 1 0.000000205 -0.000005958 -0.000002631 14 16 -0.000479410 0.000091404 -0.000336055 15 1 0.000012881 0.000001008 0.000003795 16 1 0.000013509 0.000004117 0.000006991 17 1 0.000023696 0.000001785 0.000020241 18 8 -0.000417511 0.000070973 -0.000040248 19 8 0.000208302 -0.000122266 -0.000149381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479410 RMS 0.000116054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174062 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.50211 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724680 -1.196748 -0.542287 2 6 0 1.622632 -1.544806 0.149466 3 6 0 0.799246 -0.552341 0.862053 4 6 0 1.199461 0.874455 0.737815 5 6 0 2.430149 1.164838 -0.017842 6 6 0 3.146093 0.196874 -0.621437 7 1 0 -0.562676 -1.982458 1.684560 8 1 0 3.336739 -1.933527 -1.060559 9 1 0 1.299398 -2.583216 0.221426 10 6 0 -0.260531 -0.949982 1.586253 11 6 0 0.484325 1.878877 1.271434 12 1 0 2.730536 2.211897 -0.068732 13 1 0 4.053315 0.414198 -1.182269 14 16 0 -2.287601 -0.110066 -0.883576 15 1 0 0.760315 2.919488 1.179069 16 1 0 -0.434390 1.737634 1.822773 17 1 0 -0.888813 -0.278384 2.153018 18 8 0 -2.005527 1.268837 -0.865638 19 8 0 -3.182891 -0.984030 -0.237347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875719 2.469020 1.346795 7 H 4.047579 2.706220 2.139295 3.487607 4.664831 8 H 1.089067 2.133876 3.470300 3.960665 3.392496 9 H 2.130019 1.089933 2.187466 3.497447 3.922213 10 C 3.674651 2.442228 1.343767 2.485960 3.779596 11 C 4.215238 3.778380 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962628 3.470309 2.134015 14 S 5.140069 4.291337 3.573716 3.969608 4.963067 15 H 4.874956 4.661931 3.486491 2.137689 2.701803 16 H 4.917705 4.219681 2.772874 2.142821 3.452759 17 H 4.600586 3.453317 2.142705 2.773576 4.220312 18 O 5.344017 4.702187 3.764088 3.605350 4.517167 19 O 5.919259 4.853571 4.153607 4.859004 6.014319 6 7 8 9 10 6 C 0.000000 7 H 4.880786 0.000000 8 H 2.183525 4.769016 0.000000 9 H 3.442324 2.443152 2.493259 0.000000 10 C 4.218324 1.080260 4.573109 2.638860 0.000000 11 C 3.673840 4.022038 5.301780 4.655870 2.942170 12 H 2.130374 5.613546 4.305316 5.012530 4.656494 13 H 1.088492 5.938859 2.457663 4.305684 5.304241 14 S 5.448666 3.616149 5.915195 4.494892 3.303714 15 H 4.043067 5.102441 5.933435 5.611367 4.022528 16 H 4.600866 3.724868 6.001037 4.923421 2.703600 17 H 4.919749 1.797132 5.560743 3.719081 1.080280 18 O 5.267631 4.376785 6.231608 5.190622 3.738976 19 O 6.449659 3.399428 6.639639 4.781086 3.444832 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.572048 2.494280 0.000000 14 S 4.035286 5.589023 6.369559 0.000000 15 H 1.080544 2.437101 4.764058 4.766812 0.000000 16 H 1.080723 3.717455 5.560688 3.764666 1.799570 17 H 2.704898 4.923145 6.002369 3.347513 3.727545 18 O 3.337453 4.894355 6.127008 1.407573 3.815149 19 O 4.890923 6.723913 7.430384 1.408179 5.726479 16 17 18 19 16 H 0.000000 17 H 2.092819 0.000000 18 O 3.148935 3.571167 0.000000 19 O 4.382443 3.387414 2.618463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861668 0.5632275 0.5144342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3070128009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606126561E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021213 -0.000031561 -0.000021476 2 6 0.000008204 0.000000814 0.000033495 3 6 0.000078868 -0.000001334 0.000110293 4 6 0.000104441 -0.000000181 0.000062459 5 6 0.000093508 -0.000036797 0.000025665 6 6 0.000027411 -0.000042603 -0.000010303 7 1 0.000013621 0.000004043 0.000019540 8 1 -0.000010132 0.000000464 -0.000003305 9 1 -0.000002463 0.000002781 0.000002698 10 6 0.000169427 0.000037755 0.000190844 11 6 0.000124903 0.000021380 0.000054343 12 1 0.000010640 -0.000005557 0.000002993 13 1 0.000000126 -0.000005702 -0.000002405 14 16 -0.000453527 0.000092437 -0.000310106 15 1 0.000011416 0.000000810 0.000002640 16 1 0.000012131 0.000003776 0.000005810 17 1 0.000023180 0.000001278 0.000019047 18 8 -0.000401283 0.000065623 -0.000029636 19 8 0.000210742 -0.000107425 -0.000152596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453527 RMS 0.000110285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032588173 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.77140 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723643 -1.198774 -0.543739 2 6 0 1.623248 -1.545204 0.151440 3 6 0 0.804802 -0.551789 0.868402 4 6 0 1.205764 0.874578 0.741607 5 6 0 2.435685 1.162953 -0.016111 6 6 0 3.148074 0.193984 -0.622289 7 1 0 -0.553731 -1.980339 1.699095 8 1 0 3.332143 -1.936221 -1.065206 9 1 0 1.297810 -2.582948 0.223161 10 6 0 -0.250912 -0.948226 1.599083 11 6 0 0.491876 1.880210 1.274562 12 1 0 2.738405 2.209352 -0.066436 13 1 0 4.054607 0.409809 -1.184817 14 16 0 -2.296496 -0.106738 -0.891945 15 1 0 0.768564 2.920481 1.180709 16 1 0 -0.426349 1.740307 1.827044 17 1 0 -0.875701 -0.275674 2.168568 18 8 0 -2.023680 1.273797 -0.867000 19 8 0 -3.176662 -0.993012 -0.241958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873128 2.525458 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 4.047510 2.706256 2.139257 3.487572 4.664636 8 H 1.089049 2.133880 3.470295 3.960638 3.392509 9 H 2.130040 1.089939 2.187465 3.497391 3.922217 10 C 3.674566 2.442238 1.343722 2.485917 3.779382 11 C 4.215110 3.778210 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498090 2.187131 1.090469 13 H 2.184030 3.393989 3.962526 3.470306 2.134012 14 S 5.149329 4.303746 3.593736 3.987141 4.977222 15 H 4.874866 4.661783 3.486475 2.137679 2.701958 16 H 4.917444 4.219369 2.772801 2.142767 3.452795 17 H 4.600435 3.453297 2.142606 2.773408 4.219923 18 O 5.362386 4.720601 3.787439 3.629917 4.541172 19 O 5.911599 4.847557 4.156877 4.864251 6.016446 6 7 8 9 10 6 C 0.000000 7 H 4.880560 0.000000 8 H 2.183536 4.768997 0.000000 9 H 3.442327 2.443302 2.493322 0.000000 10 C 4.218085 1.080259 4.573057 2.638942 0.000000 11 C 3.673798 4.022110 5.301583 4.655616 2.942295 12 H 2.130377 5.613267 4.305326 5.012516 4.656207 13 H 1.088494 5.938564 2.457665 4.305685 5.303946 14 S 5.459532 3.641579 5.921031 4.504899 3.331326 15 H 4.043100 5.102473 5.933264 5.611125 4.022594 16 H 4.600743 3.725024 6.000685 4.922976 2.703877 17 H 4.919373 1.797207 5.560635 3.719176 1.080278 18 O 5.288943 4.397158 6.247267 5.205308 3.763198 19 O 6.446386 3.409144 6.628116 4.771282 3.457086 11 12 13 14 15 11 C 0.000000 12 H 2.636950 0.000000 13 H 4.572054 2.494297 0.000000 14 S 4.051757 5.603210 6.378801 0.000000 15 H 1.080522 2.437489 4.764165 4.780642 0.000000 16 H 1.080715 3.717651 5.560619 3.781788 1.799549 17 H 2.705060 4.922637 6.001917 3.378452 3.727583 18 O 3.358876 4.918701 6.147606 1.407454 3.834228 19 O 4.900347 6.728592 7.426179 1.408068 5.736219 16 17 18 19 16 H 0.000000 17 H 2.093498 0.000000 18 O 3.166539 3.596302 0.000000 19 O 4.394999 3.408758 2.618867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782465 0.5606777 0.5126103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0351292186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109012588E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019935 -0.000031116 -0.000018175 2 6 0.000008449 -0.000000427 0.000033580 3 6 0.000073037 -0.000003448 0.000105912 4 6 0.000096081 -0.000001554 0.000056327 5 6 0.000086544 -0.000035805 0.000022652 6 6 0.000025415 -0.000041384 -0.000009309 7 1 0.000013395 0.000003818 0.000018687 8 1 -0.000009589 0.000000422 -0.000002765 9 1 -0.000002208 0.000002535 0.000002803 10 6 0.000163849 0.000034773 0.000180732 11 6 0.000112396 0.000019152 0.000043802 12 1 0.000009818 -0.000005317 0.000002615 13 1 0.000000083 -0.000005486 -0.000002169 14 16 -0.000426820 0.000092867 -0.000283141 15 1 0.000010122 0.000000597 0.000001636 16 1 0.000010900 0.000003479 0.000004744 17 1 0.000022510 0.000000878 0.000017753 18 8 -0.000386454 0.000059412 -0.000019993 19 8 0.000212406 -0.000093395 -0.000155691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426820 RMS 0.000104585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035188065 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.04068 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722638 -1.200879 -0.545055 2 6 0 1.623900 -1.545692 0.153527 3 6 0 0.810344 -0.551326 0.874744 4 6 0 1.211900 0.874630 0.745201 5 6 0 2.441098 1.161004 -0.014489 6 6 0 3.150021 0.191024 -0.623104 7 1 0 -0.544608 -1.978337 1.713787 8 1 0 3.327625 -1.938990 -1.069625 9 1 0 1.296303 -2.582774 0.225082 10 6 0 -0.241219 -0.946569 1.611951 11 6 0 0.499056 1.881482 1.277198 12 1 0 2.746098 2.206747 -0.064320 13 1 0 4.055892 0.405348 -1.187275 14 16 0 -2.305218 -0.103242 -0.900138 15 1 0 0.776317 2.921428 1.181686 16 1 0 -0.418737 1.742915 1.830717 17 1 0 -0.862489 -0.273071 2.184160 18 8 0 -2.042111 1.278918 -0.867970 19 8 0 -3.170036 -1.001982 -0.246901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873122 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875539 2.468986 1.346790 7 H 4.047432 2.706292 2.139217 3.487535 4.664422 8 H 1.089031 2.133884 3.470286 3.960598 3.392521 9 H 2.130065 1.089945 2.187464 3.497326 3.922221 10 C 3.674479 2.442256 1.343680 2.485875 3.779152 11 C 4.214959 3.778020 2.485443 1.343473 2.441122 12 H 3.441449 3.922701 3.497992 2.187150 1.090453 13 H 2.184028 3.393949 3.962414 3.470299 2.134010 14 S 5.158511 4.316114 3.613545 4.004185 4.991013 15 H 4.874753 4.661616 3.486458 2.137670 2.702115 16 H 4.917159 4.219036 2.772736 2.142718 3.452834 17 H 4.600280 3.453283 2.142514 2.773249 4.219516 18 O 5.381124 4.739357 3.810950 3.654361 4.565249 19 O 5.903563 4.841258 4.159880 4.869014 6.018085 6 7 8 9 10 6 C 0.000000 7 H 4.880315 0.000000 8 H 2.183548 4.768974 0.000000 9 H 3.442332 2.443469 2.493389 0.000000 10 C 4.217831 1.080260 4.573006 2.639043 0.000000 11 C 3.673747 4.022195 5.301357 4.655335 2.942437 12 H 2.130383 5.612962 4.305339 5.012502 4.655894 13 H 1.088497 5.938241 2.457668 4.305689 5.303631 14 S 5.470190 3.667197 5.926856 4.514993 3.358851 15 H 4.043123 5.102516 5.933062 5.610857 4.022674 16 H 4.600613 3.725216 6.000302 4.922501 2.704200 17 H 4.918979 1.797284 5.560526 3.719287 1.080277 18 O 5.310528 4.417884 6.263358 5.220386 3.787612 19 O 6.442664 3.419129 6.616226 4.761287 3.469347 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.572055 2.494318 0.000000 14 S 4.067417 5.616978 6.387866 0.000000 15 H 1.080501 2.437896 4.764267 4.793588 0.000000 16 H 1.080706 3.717860 5.560545 3.797983 1.799524 17 H 2.705269 4.922099 6.001441 3.409282 3.727662 18 O 3.379698 4.943042 6.168526 1.407347 3.852592 19 O 4.909122 6.732750 7.421517 1.407963 5.745234 16 17 18 19 16 H 0.000000 17 H 2.094287 0.000000 18 O 3.183323 3.621557 0.000000 19 O 4.406882 3.430181 2.619245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705103 0.5581938 0.5108112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690715491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584933538E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018635 -0.000030709 -0.000014929 2 6 0.000008400 -0.000001494 0.000033375 3 6 0.000067169 -0.000004929 0.000100919 4 6 0.000088182 -0.000002511 0.000050495 5 6 0.000080125 -0.000034791 0.000019843 6 6 0.000023726 -0.000040337 -0.000008204 7 1 0.000013016 0.000003675 0.000017701 8 1 -0.000009030 0.000000345 -0.000002237 9 1 -0.000001997 0.000002323 0.000002874 10 6 0.000157000 0.000032461 0.000169636 11 6 0.000101217 0.000017232 0.000034331 12 1 0.000009064 -0.000005098 0.000002263 13 1 0.000000070 -0.000005304 -0.000001920 14 16 -0.000399351 0.000092838 -0.000255376 15 1 0.000008991 0.000000377 0.000000775 16 1 0.000009805 0.000003226 0.000003778 17 1 0.000021680 0.000000585 0.000016384 18 8 -0.000372775 0.000052131 -0.000011092 19 8 0.000213341 -0.000080018 -0.000158615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399351 RMS 0.000098952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038036516 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.30997 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721667 -1.203075 -0.546221 2 6 0 1.624569 -1.546265 0.155719 3 6 0 0.815845 -0.550932 0.881043 4 6 0 1.217878 0.874624 0.748587 5 6 0 2.446408 1.158985 -0.012978 6 6 0 3.151952 0.187977 -0.623870 7 1 0 -0.535395 -1.976404 1.728536 8 1 0 3.323192 -1.941858 -1.073780 9 1 0 1.294848 -2.582686 0.227183 10 6 0 -0.231519 -0.944968 1.624772 11 6 0 0.505902 1.882712 1.279357 12 1 0 2.753646 2.204077 -0.062388 13 1 0 4.057195 0.400787 -1.189623 14 16 0 -2.313727 -0.099590 -0.908109 15 1 0 0.783641 2.922342 1.182039 16 1 0 -0.411519 1.745491 1.833809 17 1 0 -0.849255 -0.270521 2.199679 18 8 0 -2.060884 1.284195 -0.868534 19 8 0 -3.163003 -1.010968 -0.252208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873107 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438904 2.875438 2.468960 1.346788 7 H 4.047346 2.706330 2.139174 3.487496 4.664192 8 H 1.089014 2.133888 3.470273 3.960547 3.392533 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442281 1.343640 2.485833 3.778906 11 C 4.214787 3.777811 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497886 2.187169 1.090437 13 H 2.184027 3.393910 3.962295 3.470289 2.134009 14 S 5.167576 4.328369 3.633043 4.020693 5.004414 15 H 4.874618 4.661431 3.486441 2.137661 2.702275 16 H 4.916853 4.218684 2.772678 2.142674 3.452876 17 H 4.600121 3.453274 2.142426 2.773097 4.219091 18 O 5.400296 4.758484 3.834617 3.678738 4.589481 19 O 5.895142 4.834646 4.162586 4.873312 6.019254 6 7 8 9 10 6 C 0.000000 7 H 4.880050 0.000000 8 H 2.183561 4.768948 0.000000 9 H 3.442339 2.443652 2.493460 0.000000 10 C 4.217562 1.080263 4.572957 2.639162 0.000000 11 C 3.673687 4.022292 5.301104 4.655028 2.942596 12 H 2.130391 5.612630 4.305353 5.012489 4.655556 13 H 1.088499 5.937893 2.457674 4.305695 5.303296 14 S 5.480615 3.692803 5.932643 4.525094 3.386111 15 H 4.043138 5.102571 5.932831 5.610564 4.022766 16 H 4.600474 3.725443 5.999890 4.921997 2.704564 17 H 4.918568 1.797365 5.560415 3.719413 1.080275 18 O 5.332469 4.438851 6.279954 5.235868 3.812129 19 O 6.438499 3.429247 6.603958 4.751058 3.481525 11 12 13 14 15 11 C 0.000000 12 H 2.637405 0.000000 13 H 4.572051 2.494344 0.000000 14 S 4.082259 5.630310 6.396740 0.000000 15 H 1.080482 2.438324 4.764366 4.805672 0.000000 16 H 1.080698 3.718082 5.560466 3.813245 1.799497 17 H 2.705523 4.921532 6.000940 3.439803 3.727776 18 O 3.400007 4.967470 6.189863 1.407251 3.870362 19 O 4.917311 6.736415 7.416405 1.407866 5.753607 16 17 18 19 16 H 0.000000 17 H 2.095180 0.000000 18 O 3.199353 3.646796 0.000000 19 O 4.418167 3.451586 2.619599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629852 0.5557795 0.5090361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5091254759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034276032E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017310 -0.000030322 -0.000011757 2 6 0.000008074 -0.000002393 0.000032895 3 6 0.000061311 -0.000005817 0.000095361 4 6 0.000080726 -0.000003085 0.000044913 5 6 0.000074203 -0.000033750 0.000017224 6 6 0.000022314 -0.000039435 -0.000006999 7 1 0.000012496 0.000003600 0.000016611 8 1 -0.000008455 0.000000236 -0.000001725 9 1 -0.000001826 0.000002145 0.000002907 10 6 0.000148951 0.000030731 0.000157752 11 6 0.000091253 0.000015615 0.000025843 12 1 0.000008368 -0.000004900 0.000001931 13 1 0.000000086 -0.000005154 -0.000001660 14 16 -0.000371352 0.000092523 -0.000227133 15 1 0.000008010 0.000000162 0.000000044 16 1 0.000008835 0.000003013 0.000002904 17 1 0.000020698 0.000000388 0.000014961 18 8 -0.000359995 0.000043598 -0.000002733 19 8 0.000213613 -0.000067155 -0.000161340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371352 RMS 0.000093419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041204979 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.57925 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720732 -1.205373 -0.547220 2 6 0 1.625238 -1.546917 0.158009 3 6 0 0.821277 -0.550586 0.887262 4 6 0 1.223706 0.874573 0.751755 5 6 0 2.451631 1.156893 -0.011580 6 6 0 3.153884 0.184825 -0.624572 7 1 0 -0.526190 -1.974489 1.743243 8 1 0 3.318853 -1.944850 -1.077635 9 1 0 1.293413 -2.582675 0.229455 10 6 0 -0.221883 -0.943380 1.637462 11 6 0 0.512450 1.883919 1.281049 12 1 0 2.761077 2.201333 -0.060645 13 1 0 4.058545 0.396094 -1.191838 14 16 0 -2.321982 -0.095793 -0.915813 15 1 0 0.790597 2.923239 1.181802 16 1 0 -0.404661 1.748066 1.836334 17 1 0 -0.836084 -0.267968 2.215013 18 8 0 -2.080063 1.289621 -0.868665 19 8 0 -3.155552 -1.019998 -0.257908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873082 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 4.047254 2.706368 2.139129 3.487455 4.663945 8 H 1.088997 2.133893 3.470257 3.960486 3.392544 9 H 2.130123 1.089958 2.187467 3.497173 3.922236 10 C 3.674297 2.442313 1.343603 2.485791 3.778646 11 C 4.214594 3.777585 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497772 2.187188 1.090421 13 H 2.184027 3.393871 3.962167 3.470274 2.134009 14 S 5.176485 4.340438 3.652122 4.036620 5.017394 15 H 4.874462 4.661230 3.486424 2.137652 2.702438 16 H 4.916525 4.218314 2.772627 2.142634 3.452923 17 H 4.599957 3.453271 2.142345 2.772951 4.218651 18 O 5.419959 4.777997 3.858421 3.703096 4.613942 19 O 5.886322 4.827689 4.164965 4.877163 6.019969 6 7 8 9 10 6 C 0.000000 7 H 4.879768 0.000000 8 H 2.183574 4.768919 0.000000 9 H 3.442350 2.443850 2.493534 0.000000 10 C 4.217280 1.080268 4.572910 2.639298 0.000000 11 C 3.673620 4.022401 5.300826 4.654698 2.942770 12 H 2.130402 5.612275 4.305370 5.012477 4.655194 13 H 1.088501 5.937521 2.457683 4.305705 5.302941 14 S 5.490781 3.718191 5.938369 4.535119 3.412922 15 H 4.043145 5.102635 5.932573 5.610247 4.022870 16 H 4.600329 3.725702 5.999450 4.921467 2.704966 17 H 4.918141 1.797447 5.560303 3.719552 1.080274 18 O 5.354844 4.459932 6.297123 5.251750 3.836639 19 O 6.433897 3.439361 6.591299 4.740546 3.493525 11 12 13 14 15 11 C 0.000000 12 H 2.637653 0.000000 13 H 4.572043 2.494375 0.000000 14 S 4.096274 5.643189 6.405409 0.000000 15 H 1.080464 2.438773 4.764463 4.816917 0.000000 16 H 1.080690 3.718316 5.560383 3.827564 1.799468 17 H 2.705818 4.920938 6.000417 3.469814 3.727924 18 O 3.419881 4.992069 6.211709 1.407167 3.887648 19 O 4.924973 6.739613 7.410852 1.407776 5.761421 16 17 18 19 16 H 0.000000 17 H 2.096167 0.000000 18 O 3.214679 3.671871 0.000000 19 O 4.428931 3.472869 2.619931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556999 0.5534387 0.5072847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2556608778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457486717E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015975 -0.000029933 -0.000008685 2 6 0.000007492 -0.000003134 0.000032158 3 6 0.000055533 -0.000006161 0.000089299 4 6 0.000073704 -0.000003314 0.000039583 5 6 0.000068740 -0.000032681 0.000014789 6 6 0.000021153 -0.000038652 -0.000005712 7 1 0.000011847 0.000003577 0.000015442 8 1 -0.000007866 0.000000099 -0.000001239 9 1 -0.000001691 0.000001998 0.000002912 10 6 0.000139851 0.000029496 0.000145337 11 6 0.000082392 0.000014288 0.000018245 12 1 0.000007728 -0.000004721 0.000001620 13 1 0.000000123 -0.000005031 -0.000001394 14 16 -0.000343134 0.000092189 -0.000198851 15 1 0.000007162 -0.000000039 -0.000000576 16 1 0.000007980 0.000002840 0.000002112 17 1 0.000019583 0.000000279 0.000013521 18 8 -0.000347880 0.000033632 0.000005246 19 8 0.000213260 -0.000054732 -0.000163807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347880 RMS 0.000088043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044764377 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84854 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719835 -1.207787 -0.548037 2 6 0 1.625885 -1.547641 0.160387 3 6 0 0.826607 -0.550264 0.893363 4 6 0 1.229390 0.874491 0.754691 5 6 0 2.456786 1.154723 -0.010297 6 6 0 3.155833 0.181553 -0.625198 7 1 0 -0.517092 -1.972544 1.757807 8 1 0 3.314618 -1.947990 -1.081152 9 1 0 1.291964 -2.582729 0.231889 10 6 0 -0.212385 -0.941762 1.649934 11 6 0 0.518733 1.885125 1.282281 12 1 0 2.768420 2.198508 -0.059094 13 1 0 4.059968 0.391241 -1.193893 14 16 0 -2.329942 -0.091863 -0.923208 15 1 0 0.797248 2.924133 1.181002 16 1 0 -0.398134 1.750676 1.838295 17 1 0 -0.823063 -0.265356 2.230049 18 8 0 -2.099696 1.295178 -0.868320 19 8 0 -3.147670 -1.029095 -0.264033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.047156 2.706407 2.139082 3.487413 4.663683 8 H 1.088980 2.133898 3.470237 3.960416 3.392556 9 H 2.130156 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442350 1.343568 2.485750 3.778372 11 C 4.214383 3.777342 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497650 2.187208 1.090405 13 H 2.184027 3.393833 3.962031 3.470256 2.134009 14 S 5.185199 4.352245 3.670676 4.051916 5.029925 15 H 4.874288 4.661015 3.486406 2.137643 2.702605 16 H 4.916179 4.217928 2.772582 2.142599 3.452973 17 H 4.599789 3.453273 2.142268 2.772813 4.218196 18 O 5.440157 4.797897 3.882323 3.727460 4.638692 19 O 5.877092 4.820357 4.166980 4.880583 6.020246 6 7 8 9 10 6 C 0.000000 7 H 4.879470 0.000000 8 H 2.183589 4.768888 0.000000 9 H 3.442363 2.444061 2.493612 0.000000 10 C 4.216985 1.080275 4.572863 2.639449 0.000000 11 C 3.673545 4.022521 5.300524 4.654346 2.942957 12 H 2.130415 5.611897 4.305389 5.012467 4.654812 13 H 1.088504 5.937128 2.457694 4.305717 5.302570 14 S 5.500663 3.743158 5.944006 4.544983 3.439105 15 H 4.043146 5.102709 5.932291 5.609910 4.022984 16 H 4.600177 3.725989 5.998986 4.920912 2.705403 17 H 4.917700 1.797532 5.560190 3.719704 1.080271 18 O 5.377719 4.480981 6.314922 5.268016 3.861017 19 O 6.428862 3.449329 6.578238 4.729701 3.505253 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 S 4.109454 5.655598 6.413860 0.000000 15 H 1.080446 2.439240 4.764558 4.827344 0.000000 16 H 1.080682 3.718563 5.560297 3.840928 1.799437 17 H 2.706150 4.920320 5.999873 3.499116 3.728102 18 O 3.439374 5.016912 6.234145 1.407092 3.904548 19 O 4.932168 6.742369 7.404866 1.407692 5.768753 16 17 18 19 16 H 0.000000 17 H 2.097240 0.000000 18 O 3.229327 3.696613 0.000000 19 O 4.439240 3.493929 2.620240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486850 0.5511765 0.5055574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0091597459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855178870E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014647 -0.000029522 -0.000005762 2 6 0.000006676 -0.000003719 0.000031195 3 6 0.000049897 -0.000006036 0.000082868 4 6 0.000067110 -0.000003243 0.000034498 5 6 0.000063716 -0.000031589 0.000012544 6 6 0.000020203 -0.000037971 -0.000004377 7 1 0.000011087 0.000003599 0.000014221 8 1 -0.000007267 -0.000000060 -0.000000784 9 1 -0.000001590 0.000001886 0.000002883 10 6 0.000129926 0.000028682 0.000132677 11 6 0.000074525 0.000013241 0.000011440 12 1 0.000007142 -0.000004561 0.000001337 13 1 0.000000180 -0.000004932 -0.000001120 14 16 -0.000315170 0.000092013 -0.000170936 15 1 0.000006437 -0.000000217 -0.000001097 16 1 0.000007228 0.000002702 0.000001395 17 1 0.000018354 0.000000244 0.000012084 18 8 -0.000336210 0.000022093 0.000012968 19 8 0.000212402 -0.000042611 -0.000166038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336210 RMS 0.000082908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048835202 at pt 381 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.11781 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11781 2 -0.00952 -11.84854 3 -0.00948 -11.57925 4 -0.00943 -11.30997 5 -0.00938 -11.04068 6 -0.00933 -10.77140 7 -0.00928 -10.50211 8 -0.00922 -10.23283 9 -0.00917 -9.96354 10 -0.00910 -9.69426 11 -0.00904 -9.42498 12 -0.00897 -9.15570 13 -0.00890 -8.88641 14 -0.00882 -8.61713 15 -0.00874 -8.34784 16 -0.00865 -8.07855 17 -0.00856 -7.80925 18 -0.00846 -7.53995 19 -0.00835 -7.27065 20 -0.00823 -7.00134 21 -0.00811 -6.73204 22 -0.00798 -6.46273 23 -0.00784 -6.19342 24 -0.00768 -5.92412 25 -0.00752 -5.65481 26 -0.00734 -5.38551 27 -0.00715 -5.11621 28 -0.00695 -4.84691 29 -0.00673 -4.57761 30 -0.00649 -4.30831 31 -0.00623 -4.03901 32 -0.00595 -3.76972 33 -0.00564 -3.50043 34 -0.00531 -3.23114 35 -0.00494 -2.96185 36 -0.00454 -2.69257 37 -0.00411 -2.42329 38 -0.00365 -2.15401 39 -0.00315 -1.88474 40 -0.00262 -1.61547 41 -0.00207 -1.34620 42 -0.00151 -1.07693 43 -0.00098 -0.80767 44 -0.00050 -0.53843 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26923 48 -0.00092 0.53839 49 -0.00239 0.80762 50 -0.00481 1.07687 51 -0.00832 1.34613 52 -0.01290 1.61541 53 -0.01838 1.88470 54 -0.02450 2.15398 55 -0.03094 2.42326 56 -0.03738 2.69253 57 -0.04351 2.96178 58 -0.04902 3.23094 59 -0.05370 3.49989 60 -0.05744 3.76839 61 -0.06032 4.03648 62 -0.06255 4.30469 63 -0.06428 4.57294 64 -0.06564 4.84122 65 -0.06675 5.10982 66 -0.06768 5.37867 67 -0.06846 5.64762 68 -0.06912 5.91656 69 -0.06967 6.18545 70 -0.07015 6.45430 71 -0.07056 6.72317 72 -0.07093 6.99211 73 -0.07126 7.26116 74 -0.07156 7.53028 75 -0.07184 7.79945 76 -0.07210 8.06865 77 -0.07234 8.33787 78 -0.07257 8.60710 79 -0.07278 8.87634 80 -0.07299 9.14560 81 -0.07318 9.41486 82 -0.07336 9.68413 83 -0.07353 9.95341 84 -0.07370 10.22269 85 -0.07385 10.49198 86 -0.07400 10.76128 87 -0.07414 11.03058 88 -0.07427 11.29988 89 -0.07439 11.56919 90 -0.07450 11.83849 91 -0.07460 12.10779 92 -0.07470 12.37710 93 -0.07479 12.64640 94 -0.07487 12.91571 95 -0.07494 13.18501 96 -0.07500 13.45432 97 -0.07506 13.72362 98 -0.07510 13.99293 99 -0.07514 14.26224 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719835 -1.207787 -0.548037 2 6 0 1.625885 -1.547641 0.160387 3 6 0 0.826607 -0.550264 0.893363 4 6 0 1.229390 0.874491 0.754691 5 6 0 2.456786 1.154723 -0.010297 6 6 0 3.155833 0.181553 -0.625198 7 1 0 -0.517092 -1.972544 1.757807 8 1 0 3.314618 -1.947990 -1.081152 9 1 0 1.291964 -2.582729 0.231889 10 6 0 -0.212385 -0.941762 1.649934 11 6 0 0.518733 1.885125 1.282281 12 1 0 2.768420 2.198508 -0.059094 13 1 0 4.059968 0.391241 -1.193893 14 16 0 -2.329942 -0.091863 -0.923208 15 1 0 0.797248 2.924133 1.181002 16 1 0 -0.398134 1.750676 1.838295 17 1 0 -0.823063 -0.265356 2.230049 18 8 0 -2.099696 1.295178 -0.868320 19 8 0 -3.147670 -1.029095 -0.264033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.047156 2.706407 2.139082 3.487413 4.663683 8 H 1.088980 2.133898 3.470237 3.960416 3.392556 9 H 2.130156 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442350 1.343568 2.485750 3.778372 11 C 4.214383 3.777342 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497650 2.187208 1.090405 13 H 2.184027 3.393833 3.962031 3.470256 2.134009 14 S 5.185199 4.352245 3.670676 4.051916 5.029925 15 H 4.874288 4.661015 3.486406 2.137643 2.702605 16 H 4.916179 4.217928 2.772582 2.142599 3.452973 17 H 4.599789 3.453273 2.142268 2.772813 4.218196 18 O 5.440157 4.797897 3.882323 3.727460 4.638692 19 O 5.877092 4.820357 4.166980 4.880583 6.020246 6 7 8 9 10 6 C 0.000000 7 H 4.879470 0.000000 8 H 2.183589 4.768888 0.000000 9 H 3.442363 2.444061 2.493612 0.000000 10 C 4.216985 1.080275 4.572863 2.639449 0.000000 11 C 3.673545 4.022521 5.300524 4.654346 2.942957 12 H 2.130415 5.611897 4.305389 5.012467 4.654812 13 H 1.088504 5.937128 2.457694 4.305717 5.302570 14 S 5.500663 3.743158 5.944006 4.544983 3.439105 15 H 4.043146 5.102709 5.932291 5.609910 4.022984 16 H 4.600177 3.725989 5.998986 4.920912 2.705403 17 H 4.917700 1.797532 5.560190 3.719704 1.080271 18 O 5.377719 4.480981 6.314922 5.268016 3.861017 19 O 6.428862 3.449329 6.578238 4.729701 3.505253 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 S 4.109454 5.655598 6.413860 0.000000 15 H 1.080446 2.439240 4.764558 4.827344 0.000000 16 H 1.080682 3.718563 5.560297 3.840928 1.799437 17 H 2.706150 4.920320 5.999873 3.499116 3.728102 18 O 3.439374 5.016912 6.234145 1.407092 3.904548 19 O 4.932168 6.742369 7.404866 1.407692 5.768753 16 17 18 19 16 H 0.000000 17 H 2.097240 0.000000 18 O 3.229327 3.696613 0.000000 19 O 4.439240 3.493929 2.620240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486850 0.5511765 0.5055574 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188133 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968034 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155891 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837127 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854834 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847520 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389936 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849362 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.854293 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842796 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840998 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838013 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.570556 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.576602 Mulliken charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069111 4 C 0.031966 5 C -0.149573 6 C -0.155891 7 H 0.162873 8 H 0.145166 9 H 0.152480 10 C -0.389936 11 C -0.330070 12 H 0.150638 13 H 0.148142 14 S 1.145707 15 H 0.157204 16 H 0.159002 17 H 0.161987 18 O -0.570556 19 O -0.576602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035653 3 C 0.069111 4 C 0.031966 5 C 0.001065 6 C -0.007749 10 C -0.065075 11 C -0.013864 14 S 1.145707 18 O -0.570556 19 O -0.576602 APT charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069111 4 C 0.031966 5 C -0.149573 6 C -0.155891 7 H 0.162873 8 H 0.145166 9 H 0.152480 10 C -0.389936 11 C -0.330070 12 H 0.150638 13 H 0.148142 14 S 1.145707 15 H 0.157204 16 H 0.159002 17 H 0.161987 18 O -0.570556 19 O -0.576602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035653 3 C 0.069111 4 C 0.031966 5 C 0.001065 6 C -0.007749 10 C -0.065075 11 C -0.013864 14 S 1.145707 18 O -0.570556 19 O -0.576602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1585 Z= -1.4935 Tot= 1.9092 N-N= 3.220091597459D+02 E-N=-5.727543125607D+02 KE=-3.406294792334D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 13.844 114.517 -39.664 -1.435 43.584 This type of calculation cannot be archived. BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 6 minutes 56.5 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 14:58:44 2017.