Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043679/Gau-19712.inp" -scrdir="/home/scan-user-1/run/10043679/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19713. 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 12-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1212109.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71876 -1.13952 -0.45113 C 1.56563 -1.55528 0.12459 C 0.58463 -0.60645 0.64631 C 0.88536 0.81544 0.51381 C 2.13039 1.19741 -0.14333 C 3.01057 0.27168 -0.59287 H -1.24719 -0.46896 1.78912 H 3.45788 -1.84884 -0.82399 H 1.33706 -2.61444 0.23602 C -0.6316 -1.04446 1.10557 C -0.04296 1.76564 0.85105 H 2.32778 2.26493 -0.24792 H 3.94756 0.5531 -1.06814 H 0.06648 2.80513 0.56457 O -1.45924 1.18646 -0.55401 S -1.98396 -0.16858 -0.60378 O -3.25501 -0.65115 -0.16747 H -0.86731 1.59263 1.53324 H -0.8896 -2.09567 1.12535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718764 -1.139515 -0.451125 2 6 0 1.565634 -1.555279 0.124589 3 6 0 0.584633 -0.606454 0.646311 4 6 0 0.885360 0.815443 0.513812 5 6 0 2.130388 1.197414 -0.143327 6 6 0 3.010567 0.271677 -0.592866 7 1 0 -1.247192 -0.468962 1.789120 8 1 0 3.457876 -1.848836 -0.823990 9 1 0 1.337063 -2.614437 0.236021 10 6 0 -0.631599 -1.044456 1.105570 11 6 0 -0.042961 1.765644 0.851049 12 1 0 2.327777 2.264931 -0.247915 13 1 0 3.947555 0.553098 -1.068135 14 1 0 0.066483 2.805133 0.564570 15 8 0 -1.459237 1.186463 -0.554010 16 16 0 -1.983960 -0.168577 -0.603784 17 8 0 -3.255013 -0.651150 -0.167465 18 1 0 -0.867314 1.592630 1.533236 19 1 0 -0.889598 -2.095672 1.125353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458259 1.461104 0.000000 4 C 2.848567 2.496916 1.459378 0.000000 5 C 2.429437 2.822773 2.503363 1.458708 0.000000 6 C 1.447999 2.437282 2.862137 2.457015 1.354175 7 H 4.604036 3.444233 2.163446 2.797121 4.233108 8 H 1.090161 2.136951 3.458442 3.937758 3.391927 9 H 2.134634 1.089255 2.183228 3.470631 3.911966 10 C 3.695574 2.459898 1.371855 2.471956 3.770185 11 C 4.214585 3.760831 2.462243 1.370544 2.456647 12 H 3.432844 3.913263 3.476067 2.182157 1.090639 13 H 2.180726 3.397262 3.948814 3.456649 2.138343 14 H 4.860708 4.631871 3.451679 2.152209 2.710273 15 O 4.782933 4.138537 2.971990 2.602890 3.613058 16 S 4.804335 3.879831 2.890008 3.232694 4.359566 17 O 6.000415 4.913388 3.925189 4.444966 5.693884 18 H 4.925674 4.220528 2.780424 2.171431 3.457351 19 H 4.052135 2.705867 2.149560 3.463964 4.644812 6 7 8 9 10 6 C 0.000000 7 H 4.934665 0.000000 8 H 2.179468 5.556083 0.000000 9 H 3.437633 3.700480 2.491509 0.000000 10 C 4.228743 1.085075 4.592824 2.663942 0.000000 11 C 3.693354 2.706218 5.303403 4.633340 2.882349 12 H 2.135007 4.940049 4.304889 5.002393 4.641322 13 H 1.087669 6.016137 2.463469 4.306828 5.314680 14 H 4.052862 3.734295 5.923603 5.576205 3.949599 15 O 4.562619 2.876744 5.784802 4.784379 2.901067 16 S 5.013905 2.521715 5.699591 4.209121 2.349029 17 O 6.347446 2.809406 6.850427 5.010435 2.942381 18 H 4.615538 2.111858 6.008949 4.923561 2.681918 19 H 4.875234 1.792943 4.770891 2.453171 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660340 0.000000 13 H 4.591051 2.495358 0.000000 14 H 1.083783 2.462803 4.774946 0.000000 15 O 2.077373 3.949464 5.467986 2.489806 0.000000 16 S 3.102455 4.963837 5.993272 3.796356 1.453941 17 O 4.146751 6.299011 7.357881 4.849134 2.598278 18 H 1.083915 3.719287 5.570523 1.811202 2.207247 19 H 3.962549 5.590369 5.935101 5.024585 3.730571 16 17 18 19 16 S 0.000000 17 O 1.427875 0.000000 18 H 2.985901 3.691617 0.000000 19 H 2.810914 3.058302 3.710854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0114117 0.6908526 0.5919406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166199834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778385173E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-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 -- -1.16874 -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 -- -0.48165 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -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 0.21970 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 4.055096 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 3.795473 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142578 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821416 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 4.543481 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089112 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856680 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852236 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638802 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801846 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633190 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204527 4 C -0.142578 5 C -0.069767 6 C -0.221149 7 H 0.178584 8 H 0.141272 9 H 0.160587 10 C -0.543481 11 C -0.089112 12 H 0.143320 13 H 0.154487 14 H 0.147764 15 O -0.638802 16 S 1.198154 17 O -0.633190 18 H 0.147590 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099216 3 C 0.204527 4 C -0.142578 5 C 0.073553 6 C -0.066662 10 C -0.188204 11 C 0.206242 15 O -0.638802 16 S 1.198154 17 O -0.633190 APT charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204527 4 C -0.142578 5 C -0.069767 6 C -0.221149 7 H 0.178584 8 H 0.141272 9 H 0.160587 10 C -0.543481 11 C -0.089112 12 H 0.143320 13 H 0.154487 14 H 0.147764 15 O -0.638802 16 S 1.198154 17 O -0.633190 18 H 0.147590 19 H 0.176692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099216 3 C 0.204527 4 C -0.142578 5 C 0.073553 6 C -0.066662 10 C -0.188204 11 C 0.206242 15 O -0.638802 16 S 1.198154 17 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9002 N-N= 3.373166199834D+02 E-N=-6.031500258567D+02 KE=-3.430473077371D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.273 14.941 106.596 -18.807 -1.835 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 0.000001906 0.000003288 -0.000000700 2 6 -0.000002638 0.000000102 0.000001587 3 6 0.000008581 0.000004415 -0.000003659 4 6 0.000008559 -0.000012613 -0.000002532 5 6 -0.000003195 0.000001455 0.000002929 6 6 0.000000888 -0.000004236 -0.000000572 7 1 0.000000466 -0.000000535 -0.000000655 8 1 0.000000146 -0.000000170 -0.000000156 9 1 0.000000016 0.000000331 -0.000000223 10 6 -0.000011446 0.000003209 -0.000001602 11 6 -0.000017368 0.000003301 -0.000012523 12 1 0.000000049 -0.000000023 -0.000000047 13 1 -0.000000187 0.000000051 -0.000000065 14 1 0.000001369 0.000000770 0.000002765 15 8 0.000009440 0.000016319 0.000007860 16 16 0.000002444 -0.000015834 0.000004941 17 8 0.000000715 -0.000000239 0.000000754 18 1 0.000000786 -0.000000361 0.000002675 19 1 -0.000000531 0.000000770 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017368 RMS 0.000005530 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 2.766658 -1.137177 -0.432189 2 6 0 1.612246 -1.553234 0.144080 3 6 0 0.632352 -0.604060 0.661466 4 6 0 0.931629 0.813371 0.528737 5 6 0 2.175128 1.198099 -0.124430 6 6 0 3.057755 0.272256 -0.573629 7 1 0 -1.197598 -0.470868 1.810907 8 1 0 3.505243 -1.847489 -0.804371 9 1 0 1.384362 -2.612419 0.255774 10 6 0 -0.594640 -1.039314 1.109575 11 6 0 -0.011793 1.761231 0.853736 12 1 0 2.372639 2.265565 -0.228656 13 1 0 3.994848 0.555524 -1.047428 14 1 0 0.093413 2.798952 0.557689 15 8 0 -1.399264 1.190514 -0.523194 16 16 0 -1.930290 -0.169361 -0.579485 17 8 0 -3.206437 -0.647229 -0.148192 18 1 0 -0.818527 1.591667 1.558827 19 1 0 -0.849627 -2.091453 1.129911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355675 0.000000 3 C 2.456737 1.459044 0.000000 4 C 2.845232 2.492392 1.454749 0.000000 5 C 2.428608 2.821129 2.499114 1.456342 0.000000 6 C 1.446113 2.436599 2.859365 2.455285 1.355727 7 H 4.603343 3.441663 2.165103 2.797649 4.231579 8 H 1.090216 2.137658 3.456630 3.934570 3.392216 9 H 2.135503 1.089165 2.182570 3.466340 3.910232 10 C 3.699316 2.463055 1.376865 2.469679 3.768342 11 C 4.215941 3.758562 2.458962 1.376266 2.461006 12 H 3.431519 3.911566 3.472126 2.181517 1.090576 13 H 2.179956 3.397550 3.946053 3.454575 2.139208 14 H 4.859960 4.628115 3.446987 2.155453 2.713218 15 O 4.772979 4.128268 2.958273 2.584929 3.596574 16 S 4.797883 3.871462 2.880288 3.222500 4.351032 17 O 5.999880 4.911820 3.923482 4.440178 5.689204 18 H 4.925879 4.219072 2.780562 2.174828 3.456909 19 H 4.053185 2.705986 2.151288 3.460099 4.641515 6 7 8 9 10 6 C 0.000000 7 H 4.934194 0.000000 8 H 2.178717 5.554410 0.000000 9 H 3.436496 3.697458 2.491417 0.000000 10 C 4.230057 1.085612 4.596235 2.668349 0.000000 11 C 3.698181 2.702698 5.304877 4.629862 2.871971 12 H 2.135807 4.939075 4.304817 5.000609 4.638731 13 H 1.087598 6.015401 2.464399 4.306836 5.315973 14 H 4.056032 3.732156 5.923277 5.571413 3.938309 15 O 4.550907 2.872088 5.776046 4.776784 2.878452 16 S 5.007560 2.518277 5.693128 4.201561 2.322435 17 O 6.345592 2.811513 6.849660 5.010050 2.925268 18 H 4.616684 2.112177 6.008950 4.921891 2.678435 19 H 4.874095 1.791964 4.771357 2.454837 1.082788 11 12 13 14 15 11 C 0.000000 12 H 2.666728 0.000000 13 H 4.595794 2.495233 0.000000 14 H 1.084240 2.469354 4.778134 0.000000 15 O 2.036353 3.933159 5.456600 2.446113 0.000000 16 S 3.076027 4.956525 5.987629 3.768213 1.460965 17 O 4.124353 6.294198 7.356205 4.823219 2.604572 18 H 1.084769 3.719243 5.570883 1.814235 2.198406 19 H 3.952393 5.586797 5.934326 5.013265 3.715665 16 17 18 19 16 S 0.000000 17 O 1.429308 0.000000 18 H 2.984898 3.691704 0.000000 19 H 2.790037 3.045305 3.708142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0254133 0.6934944 0.5933496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6699158859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.089558 0.001997 0.034227 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) = -0.392589368073E-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=9.32D-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 0.000162062 0.000284644 0.000021992 2 6 -0.000269621 0.000150908 0.000261880 3 6 0.000455392 0.000345700 -0.000531897 4 6 0.000246616 -0.000764755 -0.000503664 5 6 -0.000484941 -0.000000755 0.000214877 6 6 0.000016149 -0.000257528 0.000087370 7 1 0.000117711 -0.000117106 0.000042549 8 1 -0.000005090 0.000003137 0.000008626 9 1 -0.000003904 0.000009279 0.000009851 10 6 -0.001713795 0.000536838 -0.001639553 11 6 -0.002627070 -0.000544615 -0.001929059 12 1 -0.000025682 -0.000005707 0.000005942 13 1 -0.000006059 0.000011929 0.000018280 14 1 -0.000152557 -0.000074111 -0.000171457 15 8 0.002301734 0.001057497 0.002087836 16 16 0.001719201 -0.001091237 0.001863650 17 8 0.000129222 0.000378060 0.000184255 18 1 0.000187834 0.000057264 0.000055990 19 1 -0.000047202 0.000020558 -0.000087468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627070 RMS 0.000813256 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 = 0.000003645 at pt 43 Maximum DWI gradient std dev = 0.070532089 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 2.767244 -1.135752 -0.431793 2 6 0 1.611186 -1.552107 0.145531 3 6 0 0.633491 -0.602351 0.658303 4 6 0 0.931320 0.809594 0.525533 5 6 0 2.172467 1.197615 -0.123255 6 6 0 3.057621 0.271261 -0.572831 7 1 0 -1.193205 -0.474819 1.817408 8 1 0 3.504750 -1.847450 -0.803637 9 1 0 1.383904 -2.611336 0.256938 10 6 0 -0.605553 -1.034753 1.096061 11 6 0 -0.029228 1.755575 0.838063 12 1 0 2.370322 2.264924 -0.227556 13 1 0 3.994425 0.556747 -1.045708 14 1 0 0.075489 2.792131 0.535974 15 8 0 -1.386380 1.195051 -0.510759 16 16 0 -1.924863 -0.171666 -0.573976 17 8 0 -3.205847 -0.645177 -0.147113 18 1 0 -0.814903 1.591007 1.568660 19 1 0 -0.855463 -2.088283 1.119174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357617 0.000000 3 C 2.454735 1.456316 0.000000 4 C 2.841032 2.486815 1.449110 0.000000 5 C 2.427665 2.819264 2.493824 1.453249 0.000000 6 C 1.443571 2.435752 2.855747 2.453031 1.357846 7 H 4.602271 3.438071 2.167167 2.798618 4.229770 8 H 1.090274 2.138628 3.454224 3.930537 3.392686 9 H 2.136663 1.089053 2.181796 3.461176 3.908259 10 C 3.704092 2.466798 1.383414 2.467610 3.766643 11 C 4.218123 3.756503 2.455876 1.383910 2.466357 12 H 3.429849 3.909630 3.467361 2.180793 1.090493 13 H 2.178857 3.397961 3.942465 3.451861 2.140365 14 H 4.859052 4.624199 3.442215 2.159400 2.715582 15 O 4.763556 4.118615 2.945715 2.567919 3.579882 16 S 4.792238 3.863541 2.872138 3.213965 4.343523 17 O 5.999960 4.910394 3.923143 4.436774 5.685307 18 H 4.926338 4.217863 2.781621 2.178994 3.455678 19 H 4.054235 2.705517 2.153458 3.455820 4.637792 6 7 8 9 10 6 C 0.000000 7 H 4.933498 0.000000 8 H 2.177644 5.552007 0.000000 9 H 3.434998 3.693408 2.491251 0.000000 10 C 4.231987 1.085912 4.600426 2.673514 0.000000 11 C 3.704382 2.699744 5.307162 4.626506 2.860882 12 H 2.136887 4.938299 4.304697 4.998567 4.636342 13 H 1.087528 6.014405 2.465470 4.306792 5.317880 14 H 4.059230 3.731571 5.922846 5.566621 3.927157 15 O 4.539425 2.871610 5.767646 4.769948 2.857199 16 S 5.002132 2.519116 5.686975 4.194084 2.296632 17 O 6.344456 2.817639 6.848985 5.009476 2.908398 18 H 4.617808 2.114858 6.009174 4.920879 2.676153 19 H 4.872633 1.790215 4.771442 2.455972 1.083012 11 12 13 14 15 11 C 0.000000 12 H 2.674476 0.000000 13 H 4.601692 2.494986 0.000000 14 H 1.084745 2.475315 4.780871 0.000000 15 O 1.993832 3.916330 5.444875 2.404865 0.000000 16 S 3.049843 4.950312 5.982565 3.743994 1.470332 17 O 4.101839 6.290375 7.354999 4.800923 2.613262 18 H 1.085421 3.718362 5.570839 1.817124 2.192567 19 H 3.941692 5.582991 5.933322 5.002523 3.703894 16 17 18 19 16 S 0.000000 17 O 1.430855 0.000000 18 H 2.988297 3.696080 0.000000 19 H 2.771966 3.034855 3.706866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385706 0.6958817 0.5946026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9865285178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.464915158659E-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 0.000319228 0.000587940 0.000061109 2 6 -0.000515587 0.000379289 0.000576522 3 6 0.000806050 0.000664591 -0.001176018 4 6 0.000321025 -0.001533533 -0.001148269 5 6 -0.001007034 -0.000077369 0.000501565 6 6 0.000019777 -0.000516269 0.000223222 7 1 0.000219759 -0.000199948 0.000138670 8 1 -0.000016221 0.000003543 0.000015968 9 1 -0.000011955 0.000025615 0.000026130 10 6 -0.003903077 0.001437780 -0.004127459 11 6 -0.006176183 -0.001630092 -0.004928964 12 1 -0.000060191 -0.000016233 0.000024444 13 1 -0.000012209 0.000031010 0.000040191 14 1 -0.000426999 -0.000160781 -0.000504344 15 8 0.005707964 0.002457154 0.005304165 16 16 0.004330126 -0.002412818 0.004574070 17 8 0.000242600 0.000822762 0.000460544 18 1 0.000297925 0.000064462 0.000184971 19 1 -0.000134997 0.000072897 -0.000246518 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176183 RMS 0.001975503 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 = 0.000005290 at pt 68 Maximum DWI gradient std dev = 0.038344950 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 = 0.53840 # 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 2.768018 -1.134172 -0.431549 2 6 0 1.609997 -1.550934 0.147116 3 6 0 0.635275 -0.600526 0.655012 4 6 0 0.931654 0.805484 0.522289 5 6 0 2.169814 1.197178 -0.121817 6 6 0 3.057614 0.269945 -0.572127 7 1 0 -1.187432 -0.479605 1.825371 8 1 0 3.504124 -1.847496 -0.803202 9 1 0 1.383394 -2.610257 0.257861 10 6 0 -0.616685 -1.030160 1.083150 11 6 0 -0.047245 1.750087 0.822482 12 1 0 2.368186 2.264250 -0.226568 13 1 0 3.993916 0.557912 -1.044370 14 1 0 0.059533 2.785994 0.516664 15 8 0 -1.373267 1.200655 -0.498504 16 16 0 -1.919864 -0.174309 -0.568814 17 8 0 -3.205512 -0.643487 -0.146019 18 1 0 -0.809662 1.591514 1.579558 19 1 0 -0.860305 -2.085336 1.110088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359984 0.000000 3 C 2.452343 1.453038 0.000000 4 C 2.836248 2.480647 1.443024 0.000000 5 C 2.426721 2.817418 2.487974 1.449599 0.000000 6 C 1.440546 2.434853 2.851546 2.450358 1.360415 7 H 4.600840 3.433642 2.169475 2.800000 4.227795 8 H 1.090325 2.139806 3.451321 3.925918 3.393333 9 H 2.138060 1.088934 2.180924 3.455615 3.906299 10 C 3.709629 2.470927 1.391148 2.466071 3.765310 11 C 4.221049 3.754905 2.453418 1.393067 2.472400 12 H 3.427995 3.907700 3.462239 2.180002 1.090397 13 H 2.177503 3.398520 3.938317 3.448646 2.141754 14 H 4.858261 4.620547 3.437897 2.164035 2.717587 15 O 4.754592 4.109493 2.934126 2.551634 3.563051 16 S 4.787109 3.855849 2.864986 3.206501 4.336617 17 O 6.000447 4.909024 3.923665 4.434218 5.681793 18 H 4.926836 4.216826 2.783463 2.183539 3.453615 19 H 4.055378 2.704680 2.156042 3.451589 4.634017 6 7 8 9 10 6 C 0.000000 7 H 4.932569 0.000000 8 H 2.176309 5.548984 0.000000 9 H 3.433286 3.688619 2.491016 0.000000 10 C 4.234464 1.086165 4.605153 2.679202 0.000000 11 C 3.711591 2.697655 5.310149 4.623648 2.849909 12 H 2.138217 4.937774 4.304569 4.996529 4.634431 13 H 1.087474 6.013170 2.466585 4.306730 5.320334 14 H 4.062568 3.732529 5.922540 5.562293 3.916785 15 O 4.528173 2.873709 5.759602 4.763855 2.837354 16 S 4.997265 2.522258 5.681033 4.186734 2.271506 17 O 6.343711 2.825931 6.848412 5.008928 2.891781 18 H 4.618670 2.119591 6.009416 4.920493 2.675226 19 H 4.871066 1.788020 4.771319 2.456830 1.083270 11 12 13 14 15 11 C 0.000000 12 H 2.683128 0.000000 13 H 4.608405 2.494671 0.000000 14 H 1.085371 2.480824 4.783361 0.000000 15 O 1.950696 3.899187 5.433023 2.365753 0.000000 16 S 3.024187 4.944803 5.977883 3.722858 1.481296 17 O 4.079442 6.287092 7.354057 4.781319 2.623400 18 H 1.086089 3.716636 5.570250 1.819898 2.188325 19 H 3.931190 5.579310 5.932276 4.992806 3.694379 16 17 18 19 16 S 0.000000 17 O 1.432402 0.000000 18 H 2.994358 3.703099 0.000000 19 H 2.755612 3.026009 3.707047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0509037 0.6980996 0.5957308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747211979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.611492033613E-02 A.U. after 16 cycles NFock= 15 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=1.41D-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 0.000592831 0.001040910 0.000069170 2 6 -0.000866183 0.000710749 0.001043139 3 6 0.001428877 0.001086175 -0.002075354 4 6 0.000582324 -0.002610983 -0.002019693 5 6 -0.001682873 -0.000182479 0.000984563 6 6 0.000063374 -0.000966095 0.000377431 7 1 0.000386151 -0.000324316 0.000334349 8 1 -0.000035856 0.000000376 0.000016067 9 1 -0.000025256 0.000049377 0.000039430 10 6 -0.006873690 0.002710947 -0.007328749 11 6 -0.011162786 -0.003109627 -0.009062238 12 1 -0.000103131 -0.000033044 0.000045113 13 1 -0.000024896 0.000056125 0.000055762 14 1 -0.000734254 -0.000278258 -0.000870394 15 8 0.010473751 0.004935914 0.009623283 16 16 0.007502433 -0.004566718 0.007904686 17 8 0.000234551 0.001239229 0.000862746 18 1 0.000466828 0.000104865 0.000415309 19 1 -0.000222193 0.000136853 -0.000414618 ------------------------------------------------------------------- Cartesian Forces: Max 0.011162786 RMS 0.003562008 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 = 0.016168185 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.80763 # 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 2.768969 -1.132467 -0.431432 2 6 0 1.608687 -1.549743 0.148819 3 6 0 0.637561 -0.598740 0.651606 4 6 0 0.932519 0.801220 0.518978 5 6 0 2.167172 1.196810 -0.120150 6 6 0 3.057716 0.268352 -0.571500 7 1 0 -1.180625 -0.484998 1.834183 8 1 0 3.503391 -1.847615 -0.803012 9 1 0 1.382871 -2.609219 0.258564 10 6 0 -0.627931 -1.025580 1.070847 11 6 0 -0.065715 1.744750 0.807003 12 1 0 2.366214 2.263569 -0.225688 13 1 0 3.993329 0.559036 -1.043379 14 1 0 0.045276 2.780495 0.499545 15 8 0 -1.360012 1.207172 -0.486394 16 16 0 -1.915225 -0.177244 -0.563956 17 8 0 -3.205374 -0.642081 -0.144907 18 1 0 -0.803106 1.593024 1.590853 19 1 0 -0.864466 -2.082580 1.102190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362741 0.000000 3 C 2.449640 1.449237 0.000000 4 C 2.831073 2.474115 1.436829 0.000000 5 C 2.425817 2.815636 2.481797 1.445457 0.000000 6 C 1.437110 2.433929 2.846926 2.447356 1.363385 7 H 4.599078 3.428468 2.171917 2.801695 4.225593 8 H 1.090360 2.141171 3.447984 3.920889 3.394158 9 H 2.139664 1.088819 2.179908 3.449888 3.904409 10 C 3.715803 2.475347 1.399794 2.465108 3.764318 11 C 4.224634 3.753733 2.451671 1.403452 2.479039 12 H 3.426018 3.905823 3.456978 2.179100 1.090289 13 H 2.175941 3.399236 3.933778 3.445022 2.143352 14 H 4.857621 4.617166 3.434116 2.169126 2.719287 15 O 4.746095 4.100884 2.923467 2.535995 3.546163 16 S 4.782435 3.848345 2.858665 3.199966 4.330237 17 O 6.001279 4.907679 3.924852 4.432383 5.678590 18 H 4.927236 4.215826 2.785953 2.188209 3.450661 19 H 4.056669 2.703575 2.158910 3.447548 4.630264 6 7 8 9 10 6 C 0.000000 7 H 4.931366 0.000000 8 H 2.174751 5.545406 0.000000 9 H 3.431403 3.683259 2.490701 0.000000 10 C 4.237399 1.086453 4.610305 2.685338 0.000000 11 C 3.719656 2.696275 5.313733 4.621281 2.839089 12 H 2.139778 4.937383 4.304452 4.994550 4.632969 13 H 1.087447 6.011670 2.467749 4.306668 5.323252 14 H 4.066053 3.734640 5.922383 5.558439 3.907147 15 O 4.517183 2.877620 5.751927 4.758489 2.818887 16 S 4.992870 2.526939 5.675270 4.179531 2.247083 17 O 6.343277 2.835680 6.847916 5.008434 2.875473 18 H 4.619141 2.126007 6.009534 4.920603 2.675478 19 H 4.869459 1.785507 4.771078 2.457555 1.083596 11 12 13 14 15 11 C 0.000000 12 H 2.692564 0.000000 13 H 4.615807 2.494305 0.000000 14 H 1.086102 2.485946 4.785668 0.000000 15 O 1.907110 3.881842 5.421123 2.328574 0.000000 16 S 2.999046 4.939910 5.973522 3.704432 1.493615 17 O 4.057161 6.284260 7.353317 4.764039 2.634713 18 H 1.086824 3.714032 5.569030 1.822304 2.184944 19 H 3.920917 5.575801 5.931255 4.984005 3.686683 16 17 18 19 16 S 0.000000 17 O 1.433932 0.000000 18 H 3.002309 3.712069 0.000000 19 H 2.740519 3.018300 3.708453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624502 0.7001693 0.5967440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391091501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.853629866458E-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=8.32D-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 0.000998046 0.001635892 0.000042806 2 6 -0.001326645 0.001104283 0.001656360 3 6 0.002312881 0.001482951 -0.003221003 4 6 0.001056956 -0.003869870 -0.003126496 5 6 -0.002483096 -0.000270306 0.001659805 6 6 0.000152453 -0.001617662 0.000547762 7 1 0.000616551 -0.000494320 0.000602971 8 1 -0.000063525 -0.000006521 0.000008686 9 1 -0.000040451 0.000075602 0.000046777 10 6 -0.010479265 0.004231490 -0.010976704 11 6 -0.017389429 -0.004875013 -0.014098335 12 1 -0.000150542 -0.000053134 0.000063977 13 1 -0.000044354 0.000086368 0.000062534 14 1 -0.001039251 -0.000401687 -0.001225481 15 8 0.016369148 0.008562795 0.014822281 16 16 0.011003403 -0.007608349 0.011635633 17 8 0.000104966 0.001618206 0.001373343 18 1 0.000709695 0.000195071 0.000708864 19 1 -0.000307540 0.000204204 -0.000583780 ------------------------------------------------------------------- Cartesian Forces: Max 0.017389429 RMS 0.005498639 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 = 0.000003974 at pt 69 Maximum DWI gradient std dev = 0.008355908 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 = 1.07688 # 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 2.770064 -1.130684 -0.431398 2 6 0 1.607289 -1.548561 0.150615 3 6 0 0.640113 -0.597163 0.648104 4 6 0 0.933713 0.797037 0.515582 5 6 0 2.164557 1.196519 -0.118303 6 6 0 3.057897 0.266558 -0.570914 7 1 0 -1.173138 -0.490813 1.843273 8 1 0 3.502574 -1.847793 -0.803000 9 1 0 1.382374 -2.608256 0.259083 10 6 0 -0.639165 -1.021045 1.059065 11 6 0 -0.084492 1.739482 0.791575 12 1 0 2.364369 2.262907 -0.224913 13 1 0 3.992678 0.560143 -1.042670 14 1 0 0.032407 2.775513 0.484287 15 8 0 -1.346662 1.214457 -0.474370 16 16 0 -1.910844 -0.180430 -0.559328 17 8 0 -3.205386 -0.640863 -0.143774 18 1 0 -0.795513 1.595394 1.601944 19 1 0 -0.868242 -2.079986 1.094985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365798 0.000000 3 C 2.446765 1.445020 0.000000 4 C 2.825786 2.467537 1.430929 0.000000 5 C 2.424984 2.813953 2.475602 1.440963 0.000000 6 C 1.433387 2.433007 2.842128 2.444185 1.366653 7 H 4.597000 3.422674 2.174309 2.803594 4.223160 8 H 1.090368 2.142668 3.444337 3.915716 3.395134 9 H 2.141417 1.088717 2.178710 3.444286 3.902633 10 C 3.722411 2.479942 1.408942 2.464699 3.763595 11 C 4.228713 3.752890 2.450623 1.414608 2.486143 12 H 3.423987 3.904034 3.451843 2.178046 1.090171 13 H 2.174244 3.400094 3.929092 3.441153 2.145100 14 H 4.857120 4.614022 3.430902 2.174326 2.720734 15 O 4.738034 4.092762 2.913622 2.520784 3.529273 16 S 4.778101 3.840971 2.852883 3.194115 4.324278 17 O 6.002388 4.906366 3.926429 4.431077 5.675642 18 H 4.927406 4.214768 2.788933 2.192665 3.446791 19 H 4.058114 2.702314 2.161852 3.443837 4.626600 6 7 8 9 10 6 C 0.000000 7 H 4.929864 0.000000 8 H 2.173035 5.541339 0.000000 9 H 3.429406 3.677480 2.490296 0.000000 10 C 4.240639 1.086856 4.615712 2.691807 0.000000 11 C 3.728336 2.695447 5.317730 4.619315 2.828379 12 H 2.141520 4.937036 4.304364 4.992674 4.631863 13 H 1.087457 6.009894 2.468967 4.306623 5.326483 14 H 4.069630 3.737521 5.922340 5.555005 3.898106 15 O 4.506436 2.882625 5.744602 4.753811 2.801686 16 S 4.988819 2.532398 5.669618 4.172459 2.223285 17 O 6.343073 2.846209 6.847480 5.008040 2.859519 18 H 4.619078 2.133800 6.009397 4.921091 2.676737 19 H 4.867859 1.782798 4.770775 2.458266 1.084031 11 12 13 14 15 11 C 0.000000 12 H 2.702617 0.000000 13 H 4.623701 2.493897 0.000000 14 H 1.086945 2.490738 4.787818 0.000000 15 O 1.863154 3.864353 5.409218 2.292978 0.000000 16 S 2.974317 4.935501 5.969391 3.688218 1.507059 17 O 4.034960 6.281770 7.352724 4.748620 2.646953 18 H 1.087663 3.710503 5.567091 1.824086 2.181733 19 H 3.910839 5.572488 5.930295 4.975941 3.680369 16 17 18 19 16 S 0.000000 17 O 1.435453 0.000000 18 H 3.011413 3.722347 0.000000 19 H 2.726185 3.011286 3.710892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0733097 0.7021270 0.5976598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7861764022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.120451902347E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-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 0.001485390 0.002274055 0.000005484 2 6 -0.001832229 0.001483928 0.002338742 3 6 0.003215751 0.001656036 -0.004492090 4 6 0.001583707 -0.004982722 -0.004384423 5 6 -0.003296555 -0.000306359 0.002441378 6 6 0.000270116 -0.002364115 0.000736069 7 1 0.000868837 -0.000683373 0.000869430 8 1 -0.000095039 -0.000016829 -0.000003545 9 1 -0.000051923 0.000097692 0.000047910 10 6 -0.014213250 0.005791288 -0.014630884 11 6 -0.024078911 -0.006776347 -0.019485582 12 1 -0.000196264 -0.000071663 0.000079188 13 1 -0.000068965 0.000119387 0.000061242 14 1 -0.001310373 -0.000513463 -0.001526931 15 8 0.022665676 0.012905097 0.020354648 16 16 0.014549501 -0.011192417 0.015432055 17 8 -0.000088953 0.001984738 0.001936142 18 1 0.000992733 0.000325788 0.000981589 19 1 -0.000399247 0.000269278 -0.000760421 ------------------------------------------------------------------- Cartesian Forces: Max 0.024078911 RMS 0.007566097 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 = 0.000001707 at pt 25 Maximum DWI gradient std dev = 0.005509876 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 = 1.34615 # 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 2.771261 -1.128884 -0.431399 2 6 0 1.605853 -1.547419 0.152469 3 6 0 0.642670 -0.595934 0.644525 4 6 0 0.934997 0.793159 0.512080 5 6 0 2.161998 1.196306 -0.116331 6 6 0 3.058126 0.264655 -0.570332 7 1 0 -1.165338 -0.496855 1.852102 8 1 0 3.501696 -1.848019 -0.803099 9 1 0 1.381938 -2.607387 0.259467 10 6 0 -0.650268 -1.016557 1.047664 11 6 0 -0.103431 1.734167 0.776114 12 1 0 2.362618 2.262283 -0.224217 13 1 0 3.991970 0.561259 -1.042163 14 1 0 0.020587 2.770895 0.470510 15 8 0 -1.333256 1.222349 -0.462351 16 16 0 -1.906599 -0.183822 -0.554830 17 8 0 -3.205491 -0.639735 -0.142616 18 1 0 -0.787207 1.598448 1.612286 19 1 0 -0.871932 -2.077501 1.087987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369032 0.000000 3 C 2.443879 1.440543 0.000000 4 C 2.820685 2.461234 1.425684 0.000000 5 C 2.424247 2.812397 2.469693 1.436301 0.000000 6 C 1.429526 2.432108 2.837414 2.441026 1.370085 7 H 4.594633 3.416422 2.176455 2.805566 4.220508 8 H 1.090345 2.144223 3.440546 3.910686 3.396226 9 H 2.143242 1.088632 2.177322 3.439082 3.901000 10 C 3.729223 2.484607 1.418145 2.464749 3.763042 11 C 4.233084 3.752251 2.450174 1.426023 2.493576 12 H 3.421977 3.902361 3.447077 2.176824 1.090044 13 H 2.172498 3.401062 3.924516 3.437228 2.146916 14 H 4.856740 4.611080 3.428237 2.179292 2.722013 15 O 4.730360 4.085092 2.904412 2.505732 3.512436 16 S 4.773966 3.833665 2.847290 3.188645 4.318624 17 O 6.003684 4.905099 3.928085 4.430062 5.672889 18 H 4.927239 4.213583 2.792208 2.196572 3.442041 19 H 4.059712 2.701037 2.164652 3.440545 4.623086 6 7 8 9 10 6 C 0.000000 7 H 4.928056 0.000000 8 H 2.171250 5.536872 0.000000 9 H 3.427361 3.671437 2.489791 0.000000 10 C 4.244008 1.087432 4.621197 2.698492 0.000000 11 C 3.737355 2.694968 5.321927 4.617612 2.817668 12 H 2.143372 4.936641 4.304322 4.990930 4.630978 13 H 1.087504 6.007846 2.470251 4.306603 5.329846 14 H 4.073234 3.740776 5.922379 5.551913 3.889466 15 O 4.495895 2.888001 5.737598 4.749756 2.785555 16 S 4.984964 2.537869 5.663995 4.165480 2.199954 17 O 6.343008 2.856841 6.847083 5.007777 2.843927 18 H 4.618377 2.142613 6.008903 4.921825 2.678769 19 H 4.866320 1.780000 4.770481 2.459097 1.084602 11 12 13 14 15 11 C 0.000000 12 H 2.713110 0.000000 13 H 4.631863 2.493453 0.000000 14 H 1.087925 2.495284 4.789839 0.000000 15 O 1.818851 3.846772 5.397338 2.258565 0.000000 16 S 2.949831 4.931425 5.965380 3.673653 1.521378 17 O 4.012760 6.279507 7.352212 4.734543 2.659859 18 H 1.088647 3.706052 5.564387 1.825052 2.178012 19 H 3.900854 5.569373 5.929430 4.968381 3.674966 16 17 18 19 16 S 0.000000 17 O 1.436975 0.000000 18 H 3.020913 3.733261 0.000000 19 H 2.712084 3.004505 3.714117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836462 0.7040168 0.5985025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0238729522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.166264607938E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-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=6.91D-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 0.001956148 0.002809575 -0.000001290 2 6 -0.002267901 0.001762379 0.002967366 3 6 0.003788895 0.001471960 -0.005706229 4 6 0.001887419 -0.005608226 -0.005641251 5 6 -0.003971231 -0.000282283 0.003189695 6 6 0.000382769 -0.003024995 0.000946911 7 1 0.001084665 -0.000853170 0.001051038 8 1 -0.000124251 -0.000029207 -0.000015913 9 1 -0.000054322 0.000109996 0.000045461 10 6 -0.017433919 0.007173060 -0.017848833 11 6 -0.030151888 -0.008648973 -0.024508862 12 1 -0.000233819 -0.000083879 0.000091341 13 1 -0.000095361 0.000151759 0.000055936 14 1 -0.001519557 -0.000601634 -0.001743295 15 8 0.028385882 0.017231916 0.025494654 16 16 0.017874325 -0.014755086 0.018951266 17 8 -0.000261571 0.002379295 0.002476568 18 1 0.001258004 0.000469151 0.001144566 19 1 -0.000504287 0.000328362 -0.000949129 ------------------------------------------------------------------- Cartesian Forces: Max 0.030151888 RMS 0.009471695 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 = 0.000004961 at pt 27 Maximum DWI gradient std dev = 0.004456941 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 = 1.61544 # 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 2.772514 -1.127120 -0.431391 2 6 0 1.604429 -1.546345 0.154348 3 6 0 0.645002 -0.595122 0.640876 4 6 0 0.936151 0.789733 0.508455 5 6 0 2.159524 1.196161 -0.114283 6 6 0 3.058376 0.262734 -0.569718 7 1 0 -1.157546 -0.502962 1.860234 8 1 0 3.500782 -1.848288 -0.803253 9 1 0 1.381597 -2.606629 0.259768 10 6 0 -0.661160 -1.012101 1.036486 11 6 0 -0.122400 1.728697 0.760546 12 1 0 2.360938 2.261711 -0.223558 13 1 0 3.991212 0.562402 -1.041782 14 1 0 0.009549 2.766521 0.457882 15 8 0 -1.319844 1.230703 -0.450276 16 16 0 -1.902375 -0.187386 -0.550361 17 8 0 -3.205632 -0.638607 -0.141431 18 1 0 -0.778510 1.602000 1.621448 19 1 0 -0.875791 -2.075058 1.080804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372320 0.000000 3 C 2.441124 1.435979 0.000000 4 C 2.816001 2.455453 1.421311 0.000000 5 C 2.423623 2.810985 2.464293 1.431652 0.000000 6 C 1.425674 2.431255 2.832990 2.438037 1.373551 7 H 4.592003 3.409869 2.178189 2.807478 4.217664 8 H 1.090293 2.145768 3.436774 3.906029 3.397399 9 H 2.145064 1.088563 2.175771 3.434464 3.899526 10 C 3.736042 2.489273 1.427038 2.465121 3.762572 11 C 4.237562 3.751709 2.450176 1.437266 2.501219 12 H 3.420054 3.900822 3.442845 2.175450 1.089911 13 H 2.170780 3.402098 3.920245 3.433411 2.148717 14 H 4.856462 4.608318 3.426066 2.183768 2.723196 15 O 4.723037 4.077860 2.895663 2.490608 3.495724 16 S 4.769889 3.826364 2.841552 3.183250 4.313165 17 O 6.005077 4.903892 3.929538 4.429093 5.670274 18 H 4.926664 4.212228 2.795577 2.199680 3.436497 19 H 4.061459 2.699880 2.167155 3.437694 4.619767 6 7 8 9 10 6 C 0.000000 7 H 4.925947 0.000000 8 H 2.169487 5.532096 0.000000 9 H 3.425329 3.665263 2.489185 0.000000 10 C 4.247358 1.088201 4.626620 2.705304 0.000000 11 C 3.746463 2.694651 5.326137 4.616042 2.806845 12 H 2.145264 4.936126 4.304344 4.989334 4.630187 13 H 1.087579 6.005531 2.471607 4.306609 5.333182 14 H 4.076796 3.744091 5.922468 5.549100 3.881059 15 O 4.485537 2.893162 5.730900 4.746268 2.770288 16 S 4.981168 2.542700 5.658326 4.158548 2.176891 17 O 6.342999 2.867005 6.846701 5.007668 2.828661 18 H 4.616983 2.152104 6.007995 4.922682 2.681319 19 H 4.864891 1.777184 4.770271 2.460176 1.085315 11 12 13 14 15 11 C 0.000000 12 H 2.723882 0.000000 13 H 4.640090 2.492977 0.000000 14 H 1.089079 2.499645 4.791740 0.000000 15 O 1.774248 3.829169 5.385519 2.225033 0.000000 16 S 2.925433 4.927547 5.961379 3.660270 1.536339 17 O 3.990490 6.277364 7.351708 4.721383 2.673182 18 H 1.089809 3.700730 5.560918 1.825111 2.173233 19 H 3.890851 5.566448 5.928683 4.961124 3.670074 16 17 18 19 16 S 0.000000 17 O 1.438507 0.000000 18 H 3.030137 3.744193 0.000000 19 H 2.697754 2.997567 3.717865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936367 0.7058802 0.5992964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2596686076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.221128287367E-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 0.002319191 0.003133519 0.000057359 2 6 -0.002540162 0.001881427 0.003437996 3 6 0.003810010 0.000959862 -0.006723924 4 6 0.001769378 -0.005618641 -0.006757715 5 6 -0.004401375 -0.000210805 0.003783075 6 6 0.000460475 -0.003451346 0.001181943 7 1 0.001219154 -0.000974237 0.001101512 8 1 -0.000145797 -0.000041553 -0.000023626 9 1 -0.000045129 0.000109978 0.000043637 10 6 -0.019697535 0.008223385 -0.020351400 11 6 -0.034700258 -0.010306772 -0.028535458 12 1 -0.000258957 -0.000087509 0.000102858 13 1 -0.000119598 0.000180233 0.000051892 14 1 -0.001647277 -0.000658917 -0.001860191 15 8 0.032688672 0.020856340 0.029591584 16 16 0.020793253 -0.017802787 0.021959427 17 8 -0.000333862 0.002835190 0.002933353 18 1 0.001452103 0.000594477 0.001152118 19 1 -0.000622287 0.000378158 -0.001144440 ------------------------------------------------------------------- Cartesian Forces: Max 0.034700258 RMS 0.010973022 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 = 0.000006897 at pt 28 Maximum DWI gradient std dev = 0.003717676 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.88472 # 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 2.773791 -1.125434 -0.431333 2 6 0 1.603058 -1.545364 0.156226 3 6 0 0.646947 -0.594731 0.637139 4 6 0 0.937003 0.786815 0.504677 5 6 0 2.157150 1.196079 -0.112192 6 6 0 3.058629 0.260864 -0.569039 7 1 0 -1.150003 -0.509027 1.867368 8 1 0 3.499858 -1.848593 -0.803413 9 1 0 1.381382 -2.605991 0.260040 10 6 0 -0.671816 -1.007659 1.025377 11 6 0 -0.141273 1.723021 0.744844 12 1 0 2.359315 2.261201 -0.222890 13 1 0 3.990406 0.563588 -1.041456 14 1 0 -0.000861 2.762327 0.446169 15 8 0 -1.306498 1.239401 -0.438122 16 16 0 -1.898066 -0.191104 -0.545827 17 8 0 -3.205757 -0.637403 -0.140212 18 1 0 -0.769704 1.605885 1.629147 19 1 0 -0.880008 -2.072606 1.073153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375566 0.000000 3 C 2.438594 1.431478 0.000000 4 C 2.811867 2.450327 1.417867 0.000000 5 C 2.423122 2.809729 2.459514 1.427159 0.000000 6 C 1.421942 2.430464 2.828978 2.435320 1.376953 7 H 4.589133 3.403138 2.179412 2.809222 4.214653 8 H 1.090218 2.147255 3.433141 3.901883 3.398628 9 H 2.146823 1.088507 2.174113 3.430518 3.898219 10 C 3.742737 2.493913 1.435400 2.465677 3.762124 11 C 4.242014 3.751200 2.450483 1.448048 2.508969 12 H 3.418265 3.899434 3.439215 2.173968 1.089775 13 H 2.169147 3.403168 3.916389 3.429814 2.150443 14 H 4.856273 4.605738 3.424319 2.187615 2.724318 15 O 4.716062 4.071079 2.887243 2.475278 3.479219 16 S 4.765745 3.819001 2.835386 3.177656 4.307794 17 O 6.006490 4.902752 3.930576 4.427951 5.667735 18 H 4.925651 4.210685 2.798873 2.201853 3.430259 19 H 4.063356 2.698955 2.169289 3.435256 4.616673 6 7 8 9 10 6 C 0.000000 7 H 4.923555 0.000000 8 H 2.167815 5.527089 0.000000 9 H 3.423359 3.659054 2.488478 0.000000 10 C 4.250592 1.089149 4.631901 2.712200 0.000000 11 C 3.755471 2.694371 5.330230 4.614527 2.795852 12 H 2.147139 4.935449 4.304445 4.987899 4.629403 13 H 1.087671 6.002963 2.473038 4.306638 5.336378 14 H 4.080249 3.747278 5.922589 5.546537 3.872784 15 O 4.475377 2.897719 5.724526 4.743329 2.755708 16 S 4.977312 2.546406 5.652539 4.151611 2.153864 17 O 6.342973 2.876279 6.846320 5.007733 2.813636 18 H 4.614892 2.161997 6.006656 4.923568 2.684163 19 H 4.863614 1.774388 4.770211 2.461613 1.086157 11 12 13 14 15 11 C 0.000000 12 H 2.734792 0.000000 13 H 4.648218 2.492469 0.000000 14 H 1.090449 2.503837 4.793505 0.000000 15 O 1.729464 3.811638 5.373819 2.192251 0.000000 16 S 2.901038 4.923757 5.957290 3.647765 1.551740 17 O 3.968121 6.275251 7.351149 4.708861 2.686695 18 H 1.091163 3.694623 5.556721 1.824257 2.167040 19 H 3.880760 5.563706 5.928071 4.954047 3.665410 16 17 18 19 16 S 0.000000 17 O 1.440057 0.000000 18 H 3.038565 3.754641 0.000000 19 H 2.682831 2.990179 3.721907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034354 0.7077512 0.6000615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994176826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282345963840E-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=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-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 0.002527862 0.003213870 0.000195609 2 6 -0.002618677 0.001829171 0.003702618 3 6 0.003270703 0.000270998 -0.007497139 4 6 0.001203269 -0.005123728 -0.007657315 5 6 -0.004565504 -0.000113359 0.004160701 6 6 0.000488620 -0.003584204 0.001437931 7 1 0.001255574 -0.001035683 0.001021983 8 1 -0.000156435 -0.000051693 -0.000023407 9 1 -0.000025033 0.000098346 0.000046241 10 6 -0.020880151 0.008872863 -0.022052558 11 6 -0.037218902 -0.011545783 -0.031136027 12 1 -0.000270412 -0.000083057 0.000116500 13 1 -0.000138565 0.000202518 0.000053451 14 1 -0.001683308 -0.000680030 -0.001878068 15 8 0.035063498 0.023346069 0.032202969 16 16 0.023208493 -0.020075902 0.024346509 17 8 -0.000261607 0.003364079 0.003277704 18 1 0.001545757 0.000680533 0.001014526 19 1 -0.000745183 0.000414992 -0.001332228 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218902 RMS 0.011936606 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 = 0.003118590 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15401 # 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 2.775067 -1.123851 -0.431190 2 6 0 1.601761 -1.544495 0.158090 3 6 0 0.648403 -0.594726 0.633266 4 6 0 0.937434 0.784389 0.500702 5 6 0 2.154875 1.196051 -0.110074 6 6 0 3.058869 0.259095 -0.568263 7 1 0 -1.142880 -0.515001 1.873322 8 1 0 3.498949 -1.848926 -0.803534 9 1 0 1.381319 -2.605483 0.260333 10 6 0 -0.682269 -1.003214 1.014173 11 6 0 -0.159920 1.717144 0.729035 12 1 0 2.357740 2.260758 -0.222161 13 1 0 3.989556 0.564826 -1.041117 14 1 0 -0.010692 2.758304 0.435220 15 8 0 -1.293324 1.248351 -0.425913 16 16 0 -1.893571 -0.194982 -0.541134 17 8 0 -3.205821 -0.636049 -0.138946 18 1 0 -0.761010 1.609971 1.635243 19 1 0 -0.884730 -2.070107 1.064826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378710 0.000000 3 C 2.436337 1.427146 0.000000 4 C 2.808327 2.445898 1.415299 0.000000 5 C 2.422746 2.808637 2.455380 1.422910 0.000000 6 C 1.418404 2.429751 2.825425 2.432921 1.380228 7 H 4.586042 3.396312 2.180089 2.810731 4.211501 8 H 1.090128 2.148655 3.429726 3.898300 3.399898 9 H 2.148482 1.088459 2.172416 3.427251 3.897082 10 C 3.749240 2.498531 1.443136 2.466297 3.761660 11 C 4.246354 3.750705 2.450980 1.458202 2.516727 12 H 3.416640 3.898211 3.436186 2.172432 1.089642 13 H 2.167631 3.404247 3.912981 3.426494 2.152056 14 H 4.856156 4.603356 3.422928 2.190792 2.725374 15 O 4.709477 4.064796 2.879079 2.459707 3.463028 16 S 4.761415 3.811490 2.828541 3.171622 4.302407 17 O 6.007860 4.901668 3.931038 4.426439 5.665199 18 H 4.924203 4.208958 2.801980 2.203062 3.423426 19 H 4.065412 2.698347 2.171057 3.433171 4.613824 6 7 8 9 10 6 C 0.000000 7 H 4.920900 0.000000 8 H 2.166281 5.521910 0.000000 9 H 3.421484 3.652866 2.487679 0.000000 10 C 4.253662 1.090252 4.637011 2.719179 0.000000 11 C 3.764238 2.694082 5.334131 4.613047 2.784691 12 H 2.148959 4.934595 4.304632 4.986632 4.628573 13 H 1.087769 6.000157 2.474539 4.306685 5.339375 14 H 4.083532 3.750268 5.922724 5.544230 3.864612 15 O 4.465476 2.901469 5.718532 4.740959 2.741675 16 S 4.973287 2.548636 5.646562 4.144608 2.130604 17 O 6.342865 2.884372 6.845925 5.007988 2.798715 18 H 4.612134 2.172099 6.004903 4.924430 2.687130 19 H 4.862523 1.771626 4.770359 2.463496 1.087113 11 12 13 14 15 11 C 0.000000 12 H 2.745705 0.000000 13 H 4.656117 2.491927 0.000000 14 H 1.092066 2.507822 4.795092 0.000000 15 O 1.684719 3.794305 5.362323 2.160244 0.000000 16 S 2.876648 4.919964 5.953023 3.635987 1.567413 17 O 3.945684 6.273087 7.350474 4.696823 2.700178 18 H 1.092707 3.687828 5.551857 1.822553 2.159280 19 H 3.870578 5.561145 5.927608 4.947109 3.660794 16 17 18 19 16 S 0.000000 17 O 1.441629 0.000000 18 H 3.045845 3.764234 0.000000 19 H 2.667013 2.982122 3.726078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131674 0.7096580 0.6008141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7473131088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.346770426326E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-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 0.002577221 0.003077981 0.000410219 2 6 -0.002526441 0.001628844 0.003762019 3 6 0.002304293 -0.000424975 -0.008047084 4 6 0.000298234 -0.004342870 -0.008319735 5 6 -0.004502460 -0.000010524 0.004315827 6 6 0.000466270 -0.003441129 0.001708075 7 1 0.001200531 -0.001041927 0.000842722 8 1 -0.000155033 -0.000057822 -0.000013498 9 1 0.000003098 0.000077816 0.000055799 10 6 -0.021077591 0.009111279 -0.022983509 11 6 -0.037532408 -0.012162845 -0.032054078 12 1 -0.000269073 -0.000072606 0.000134437 13 1 -0.000150330 0.000217345 0.000063293 14 1 -0.001625257 -0.000660639 -0.001805372 15 8 0.035279619 0.024515013 0.033068887 16 16 0.025071776 -0.021525473 0.026068773 17 8 -0.000037336 0.003958268 0.003510599 18 1 0.001535340 0.000718782 0.000778436 19 1 -0.000860453 0.000435483 -0.001495809 ------------------------------------------------------------------- Cartesian Forces: Max 0.037532408 RMS 0.012316367 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 = 0.002779254 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.42330 # 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 2.776331 -1.122381 -0.430924 2 6 0 1.600545 -1.543755 0.159937 3 6 0 0.649298 -0.595053 0.629167 4 6 0 0.937356 0.782396 0.496457 5 6 0 2.152679 1.196071 -0.107932 6 6 0 3.059086 0.257456 -0.567350 7 1 0 -1.136294 -0.520891 1.877986 8 1 0 3.498081 -1.849278 -0.803562 9 1 0 1.381434 -2.605114 0.260709 10 6 0 -0.692608 -0.998745 1.002682 11 6 0 -0.178186 1.711139 0.713208 12 1 0 2.356201 2.260385 -0.221308 13 1 0 3.988665 0.566130 -1.040694 14 1 0 -0.019918 2.754493 0.424951 15 8 0 -1.280473 1.257489 -0.413718 16 16 0 -1.888782 -0.199059 -0.536183 17 8 0 -3.205775 -0.634463 -0.137612 18 1 0 -0.752586 1.614164 1.639718 19 1 0 -0.890082 -2.067541 1.055629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381719 0.000000 3 C 2.434366 1.423054 0.000000 4 C 2.805359 2.442138 1.413490 0.000000 5 C 2.422495 2.807712 2.451855 1.418951 0.000000 6 C 1.415101 2.429125 2.822322 2.430840 1.383343 7 H 4.582738 3.389429 2.180226 2.811975 4.208226 8 H 1.090028 2.149958 3.426566 3.895262 3.401200 9 H 2.150022 1.088416 2.170745 3.424618 3.896116 10 C 3.755535 2.503158 1.450239 2.466882 3.761161 11 C 4.250534 3.750243 2.451594 1.467644 2.524380 12 H 3.415195 3.897159 3.433708 2.170889 1.089514 13 H 2.166251 3.405327 3.910007 3.423462 2.153536 14 H 4.856097 4.601203 3.421844 2.193321 2.726320 15 O 4.703375 4.059102 2.871157 2.443952 3.447290 16 S 4.756773 3.803708 2.820764 3.164910 4.296882 17 O 6.009134 4.900618 3.930788 4.424372 5.662576 18 H 4.922346 4.207068 2.804841 2.203359 3.416086 19 H 4.067647 2.698117 2.172506 3.431376 4.611228 6 7 8 9 10 6 C 0.000000 7 H 4.917998 0.000000 8 H 2.164912 5.516588 0.000000 9 H 3.419723 3.646715 2.486796 0.000000 10 C 4.256553 1.091494 4.641960 2.726279 0.000000 11 C 3.772658 2.693815 5.337799 4.611639 2.773427 12 H 2.150702 4.933564 4.304909 4.985539 4.627668 13 H 1.087866 5.997126 2.476106 4.306750 5.342147 14 H 4.086578 3.753099 5.922860 5.542216 3.856564 15 O 4.455945 2.904364 5.713017 4.739231 2.728071 16 S 4.968981 2.549123 5.640302 4.137446 2.106760 17 O 6.342608 2.891070 6.845506 5.008454 2.783699 18 H 4.608758 2.182307 6.002768 4.925243 2.690113 19 H 4.861645 1.768902 4.770765 2.465901 1.088174 11 12 13 14 15 11 C 0.000000 12 H 2.756467 0.000000 13 H 4.663675 2.491352 0.000000 14 H 1.093951 2.511520 4.796435 0.000000 15 O 1.640365 3.777330 5.351159 2.129176 0.000000 16 S 2.852363 4.916085 5.948482 3.624901 1.583215 17 O 3.923269 6.270784 7.349623 4.685210 2.713394 18 H 1.094422 3.680432 5.546390 1.820113 2.149995 19 H 3.860371 5.558764 5.927306 4.940339 3.656119 16 17 18 19 16 S 0.000000 17 O 1.443228 0.000000 18 H 3.051764 3.772712 0.000000 19 H 2.649999 2.973209 3.730283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1229348 0.7116272 0.6015674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0062201255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.411165926496E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 0.002484174 0.002778660 0.000690080 2 6 -0.002310428 0.001319559 0.003640370 3 6 0.001084327 -0.001004065 -0.008422239 4 6 -0.000779954 -0.003487520 -0.008750264 5 6 -0.004270145 0.000080898 0.004268168 6 6 0.000399620 -0.003077294 0.001983951 7 1 0.001072578 -0.001005104 0.000602351 8 1 -0.000141654 -0.000058703 0.000007118 9 1 0.000035461 0.000051695 0.000073617 10 6 -0.020460033 0.008954564 -0.023208044 11 6 -0.035638475 -0.011977088 -0.031136670 12 1 -0.000256665 -0.000058527 0.000158105 13 1 -0.000153839 0.000224096 0.000082843 14 1 -0.001476550 -0.000598313 -0.001653092 15 8 0.033264614 0.024328318 0.032041369 16 16 0.026345159 -0.022217523 0.027088848 17 8 0.000321874 0.004599714 0.003650947 18 1 0.001434568 0.000710256 0.000502578 19 1 -0.000954633 0.000436376 -0.001620035 ------------------------------------------------------------------- Cartesian Forces: Max 0.035638475 RMS 0.012112999 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= -0.0010872200 Current lowest Hessian eigenvalue = 0.0002129599 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 = 0.002569743 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69257 # 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 2.777579 -1.121024 -0.430482 2 6 0 1.599401 -1.543157 0.161773 3 6 0 0.649562 -0.595663 0.624700 4 6 0 0.936694 0.780746 0.491830 5 6 0 2.150528 1.196133 -0.105754 6 6 0 3.059268 0.255969 -0.566246 7 1 0 -1.130325 -0.526766 1.881280 8 1 0 3.497285 -1.849633 -0.803427 9 1 0 1.381758 -2.604898 0.261242 10 6 0 -0.702974 -0.994223 0.990653 11 6 0 -0.195856 1.705148 0.697530 12 1 0 2.354686 2.260084 -0.220243 13 1 0 3.987737 0.567519 -1.040096 14 1 0 -0.028437 2.750982 0.415330 15 8 0 -1.268176 1.266770 -0.401670 16 16 0 -1.883557 -0.203415 -0.530850 17 8 0 -3.205564 -0.632538 -0.136167 18 1 0 -0.744523 1.618407 1.642653 19 1 0 -0.896197 -2.064900 1.045333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384581 0.000000 3 C 2.432667 1.419240 0.000000 4 C 2.802900 2.438984 1.412303 0.000000 5 C 2.422367 2.806959 2.448876 1.415290 0.000000 6 C 1.412052 2.428596 2.819630 2.429040 1.386279 7 H 4.579203 3.382479 2.179848 2.812957 4.204841 8 H 1.089925 2.151163 3.423670 3.892712 3.402528 9 H 2.151437 1.088373 2.169156 3.422548 3.895322 10 C 3.761642 2.507848 1.456751 2.467357 3.760617 11 C 4.254524 3.749863 2.452298 1.476313 2.531774 12 H 3.413932 3.896285 3.431715 2.169376 1.089395 13 H 2.165015 3.406404 3.907423 3.420691 2.154876 14 H 4.856084 4.599324 3.421045 2.195259 2.727081 15 O 4.697927 4.054153 2.863531 2.428171 3.432214 16 S 4.751659 3.795475 2.811733 3.157255 4.291070 17 O 6.010261 4.899560 3.929666 4.421544 5.659743 18 H 4.920119 4.205053 2.807455 2.202852 3.408307 19 H 4.070081 2.698316 2.173698 3.429804 4.608891 6 7 8 9 10 6 C 0.000000 7 H 4.914850 0.000000 8 H 2.163718 5.511116 0.000000 9 H 3.418090 3.640565 2.485840 0.000000 10 C 4.259270 1.092869 4.646786 2.733572 0.000000 11 C 3.780619 2.693685 5.341220 4.610391 2.762190 12 H 2.152355 4.932367 4.305278 4.984623 4.626670 13 H 1.087957 5.993869 2.477737 4.306836 5.344693 14 H 4.089316 3.755903 5.922984 5.540564 3.848709 15 O 4.446974 2.906481 5.708151 4.738292 2.714793 16 S 4.964253 2.547604 5.633630 4.129989 2.081856 17 O 6.342124 2.896187 6.845052 5.009158 2.768302 18 H 4.604812 2.192613 6.000295 4.926019 2.693077 19 H 4.861001 1.766205 4.771471 2.468902 1.089346 11 12 13 14 15 11 C 0.000000 12 H 2.766863 0.000000 13 H 4.670760 2.490741 0.000000 14 H 1.096100 2.514798 4.797440 0.000000 15 O 1.596962 3.760947 5.340521 2.099364 0.000000 16 S 2.828403 4.912027 5.943548 3.614580 1.599007 17 O 3.901048 6.268231 7.348524 4.674024 2.726048 18 H 1.096274 3.672496 5.540378 1.817094 2.139419 19 H 3.850287 5.556565 5.927180 4.933826 3.651330 16 17 18 19 16 S 0.000000 17 O 1.444862 0.000000 18 H 3.056231 3.779904 0.000000 19 H 2.631418 2.963238 3.734507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1328248 0.7136884 0.6023333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2779133023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000036 -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) = -0.472387048914E-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=7.26D-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=7.27D-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 0.002272209 0.002370658 0.001022807 2 6 -0.002021399 0.000942559 0.003365269 3 6 -0.000232620 -0.001401996 -0.008669199 4 6 -0.001863015 -0.002707448 -0.008953715 5 6 -0.003918428 0.000147650 0.004041881 6 6 0.000297984 -0.002556696 0.002255673 7 1 0.000893604 -0.000939359 0.000336892 8 1 -0.000116763 -0.000053580 0.000039563 9 1 0.000068080 0.000023157 0.000100032 10 6 -0.019178076 0.008419268 -0.022767667 11 6 -0.031623648 -0.010854807 -0.028309545 12 1 -0.000234834 -0.000042853 0.000188304 13 1 -0.000148234 0.000222322 0.000112888 14 1 -0.001245314 -0.000493117 -0.001432696 15 8 0.029040547 0.022832681 0.029057144 16 16 0.026973277 -0.022250400 0.027336003 17 8 0.000785216 0.005266001 0.003725937 18 1 0.001265841 0.000661524 0.000242367 19 1 -0.001014427 0.000414438 -0.001691939 ------------------------------------------------------------------- Cartesian Forces: Max 0.031623648 RMS 0.011354883 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 = 0.000007641 at pt 29 Maximum DWI gradient std dev = 0.002596716 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.96182 # 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 2.778811 -1.119777 -0.429786 2 6 0 1.598312 -1.542723 0.163611 3 6 0 0.649086 -0.596520 0.619630 4 6 0 0.935357 0.779336 0.486647 5 6 0 2.148375 1.196231 -0.103518 6 6 0 3.059404 0.254654 -0.564867 7 1 0 -1.125045 -0.532775 1.883100 8 1 0 3.496611 -1.849968 -0.803004 9 1 0 1.382330 -2.604854 0.262046 10 6 0 -0.713565 -0.989621 0.977747 11 6 0 -0.212579 1.699425 0.682305 12 1 0 2.353183 2.259858 -0.218827 13 1 0 3.986783 0.569017 -1.039187 14 1 0 -0.036052 2.747924 0.406384 15 8 0 -1.256814 1.276156 -0.390002 16 16 0 -1.877696 -0.208193 -0.524970 17 8 0 -3.205114 -0.630110 -0.134539 18 1 0 -0.736849 1.622682 1.644222 19 1 0 -0.903240 -2.062199 1.033617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387292 0.000000 3 C 2.431213 1.415727 0.000000 4 C 2.800857 2.436354 1.411601 0.000000 5 C 2.422353 2.806385 2.446378 1.411917 0.000000 6 C 1.409270 2.428175 2.817297 2.427457 1.389022 7 H 4.575380 3.375398 2.178982 2.813712 4.201356 8 H 1.089821 2.152274 3.421026 3.890561 3.403873 9 H 2.152730 1.088329 2.167699 3.420962 3.894703 10 C 3.767596 2.512671 1.462736 2.467658 3.760025 11 C 4.258293 3.749653 2.453112 1.484117 2.538667 12 H 3.412857 3.895601 3.430139 2.167918 1.089286 13 H 2.163930 3.407486 3.905172 3.418128 2.156065 14 H 4.856104 4.597797 3.420554 2.196683 2.727540 15 O 4.693436 4.050224 2.856348 2.412666 3.418154 16 S 4.745851 3.786522 2.800988 3.148310 4.284773 17 O 6.011181 4.898434 3.927436 4.417681 5.656530 18 H 4.917565 4.202972 2.809886 2.201700 3.400143 19 H 4.072739 2.698987 2.174700 3.428402 4.606821 6 7 8 9 10 6 C 0.000000 7 H 4.911436 0.000000 8 H 2.162706 5.505439 0.000000 9 H 3.416599 3.634317 2.484828 0.000000 10 C 4.261828 1.094389 4.651543 2.741164 0.000000 11 C 3.787965 2.693923 5.344383 4.609466 2.751226 12 H 2.153911 4.931021 4.305736 4.983896 4.625565 13 H 1.088042 5.990367 2.479424 4.306953 5.347022 14 H 4.091647 3.758934 5.923086 5.539393 3.841188 15 O 4.438894 2.908021 5.704233 4.738406 2.701778 16 S 4.958909 2.543745 5.626359 4.122032 2.055235 17 O 6.341307 2.899487 6.844561 5.010143 2.752134 18 H 4.600338 2.203124 5.997532 4.926803 2.696082 19 H 4.860608 1.763507 4.772516 2.472575 1.090652 11 12 13 14 15 11 C 0.000000 12 H 2.776556 0.000000 13 H 4.677178 2.490096 0.000000 14 H 1.098473 2.517448 4.797969 0.000000 15 O 1.555450 3.745537 5.330740 2.071374 0.000000 16 S 2.805199 4.907682 5.938063 3.605233 1.614622 17 O 3.879334 6.265276 7.347086 4.663332 2.737697 18 H 1.098195 3.664048 5.533858 1.813706 2.128030 19 H 3.840606 5.554556 5.927237 4.927750 3.646412 16 17 18 19 16 S 0.000000 17 O 1.446543 0.000000 18 H 3.059254 3.785683 0.000000 19 H 2.610766 2.951964 3.738833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1429046 0.7158795 0.6031237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627989891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.527541846591E-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 0.001964495 0.001901954 0.001396897 2 6 -0.001706153 0.000536025 0.002957029 3 6 -0.001516818 -0.001600839 -0.008817551 4 6 -0.002802435 -0.002083511 -0.008918794 5 6 -0.003479154 0.000179751 0.003654832 6 6 0.000173810 -0.001941835 0.002510131 7 1 0.000685663 -0.000858380 0.000077231 8 1 -0.000080676 -0.000042221 0.000085685 9 1 0.000096948 -0.000004959 0.000134366 10 6 -0.017322532 0.007504988 -0.021648515 11 6 -0.025700213 -0.008752813 -0.023638567 12 1 -0.000204609 -0.000027187 0.000225040 13 1 -0.000132264 0.000211288 0.000153991 14 1 -0.000945987 -0.000350406 -0.001156901 15 8 0.022768217 0.020149369 0.024198377 16 16 0.026860140 -0.021699980 0.026677220 17 8 0.001312797 0.005930870 0.003766051 18 1 0.001054695 0.000582169 0.000042363 19 1 -0.001025922 0.000365716 -0.001698887 ------------------------------------------------------------------- Cartesian Forces: Max 0.026860140 RMS 0.010110482 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002960767 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 3.23098 # 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 2.780026 -1.118637 -0.428697 2 6 0 1.597242 -1.542490 0.165454 3 6 0 0.647685 -0.597607 0.613582 4 6 0 0.933215 0.778051 0.480653 5 6 0 2.146167 1.196354 -0.101201 6 6 0 3.059477 0.253540 -0.563077 7 1 0 -1.120555 -0.539178 1.883266 8 1 0 3.496156 -1.850245 -0.802060 9 1 0 1.383208 -2.605021 0.263300 10 6 0 -0.724599 -0.984955 0.963541 11 6 0 -0.227731 1.694413 0.668082 12 1 0 2.351689 2.259712 -0.216836 13 1 0 3.985839 0.570653 -1.037731 14 1 0 -0.042400 2.745575 0.398261 15 8 0 -1.247067 1.285594 -0.379136 16 16 0 -1.870923 -0.213616 -0.518343 17 8 0 -3.204307 -0.626913 -0.132599 18 1 0 -0.729546 1.627007 1.644701 19 1 0 -0.911386 -2.059517 1.020049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389836 0.000000 3 C 2.429959 1.412544 0.000000 4 C 2.799117 2.434172 1.411252 0.000000 5 C 2.422440 2.806010 2.444312 1.408824 0.000000 6 C 1.406777 2.427882 2.815265 2.425999 1.391532 7 H 4.571157 3.368075 2.177655 2.814318 4.197815 8 H 1.089721 2.153293 3.418616 3.888697 3.405208 9 H 2.153903 1.088282 2.166427 3.419783 3.894281 10 C 3.773406 2.517684 1.468221 2.467736 3.759400 11 C 4.261781 3.749760 2.454114 1.490853 2.544651 12 H 3.411979 3.895135 3.428920 2.166536 1.089192 13 H 2.163009 3.408581 3.903196 3.415702 2.157077 14 H 4.856139 4.596752 3.420445 2.197672 2.727521 15 O 4.690444 4.047805 2.849915 2.398012 3.405767 16 S 4.739032 3.776460 2.787846 3.137608 4.277737 17 O 6.011797 4.897140 3.923708 4.412379 5.652686 18 H 4.914737 4.200931 2.812272 2.200116 3.391661 19 H 4.075615 2.700159 2.175568 3.427140 4.605054 6 7 8 9 10 6 C 0.000000 7 H 4.907714 0.000000 8 H 2.161878 5.499445 0.000000 9 H 3.415282 3.627786 2.483793 0.000000 10 C 4.264231 1.096081 4.656270 2.749146 0.000000 11 C 3.794417 2.694946 5.347266 4.609133 2.741019 12 H 2.155359 4.929573 4.306279 4.983384 4.624360 13 H 1.088120 5.986585 2.481145 4.307119 5.349134 14 H 4.093415 3.762613 5.923151 5.538904 3.834292 15 O 4.432300 2.909340 5.701799 4.740038 2.689079 16 S 4.952683 2.537078 5.618237 4.113290 2.026080 17 O 6.339991 2.900592 6.844043 5.011481 2.734715 18 H 4.595366 2.214081 5.994538 4.927683 2.699324 19 H 4.860480 1.760774 4.773919 2.476975 1.092138 11 12 13 14 15 11 C 0.000000 12 H 2.784969 0.000000 13 H 4.682607 2.489424 0.000000 14 H 1.100951 2.519141 4.797819 0.000000 15 O 1.517513 3.731795 5.322423 2.046244 0.000000 16 S 2.783569 4.902928 5.931821 3.597286 1.629786 17 O 3.858710 6.261692 7.345177 4.653294 2.747589 18 H 1.100067 3.655085 5.526860 1.810242 2.116674 19 H 3.831873 5.552772 5.927483 4.922465 3.641451 16 17 18 19 16 S 0.000000 17 O 1.448284 0.000000 18 H 3.060946 3.789906 0.000000 19 H 2.587414 2.939122 3.743489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531790 0.7182474 0.6039483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8583306250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.574336847046E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-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 0.001586898 0.001415498 0.001798134 2 6 -0.001409171 0.000136901 0.002426348 3 6 -0.002643914 -0.001611872 -0.008867905 4 6 -0.003474080 -0.001634028 -0.008613113 5 6 -0.002969674 0.000171666 0.003119386 6 6 0.000046671 -0.001298789 0.002727183 7 1 0.000472115 -0.000774817 -0.000146887 8 1 -0.000033551 -0.000025228 0.000148192 9 1 0.000117624 -0.000029875 0.000173963 10 6 -0.014918803 0.006184779 -0.019762087 11 6 -0.018402289 -0.005819983 -0.017526449 12 1 -0.000166381 -0.000012883 0.000266474 13 1 -0.000103886 0.000189649 0.000206376 14 1 -0.000605867 -0.000185229 -0.000845674 15 8 0.014949345 0.016547216 0.017894274 16 16 0.025848866 -0.020580496 0.024893767 17 8 0.001851317 0.006558226 0.003803418 18 1 0.000827745 0.000484389 -0.000069375 19 1 -0.000972964 0.000284876 -0.001626026 ------------------------------------------------------------------- Cartesian Forces: Max 0.025848866 RMS 0.008530850 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 = 0.000006462 at pt 29 Maximum DWI gradient std dev = 0.003690542 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 = 3.49994 # 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 2.781209 -1.117620 -0.426986 2 6 0 1.596134 -1.542524 0.167254 3 6 0 0.645079 -0.598911 0.606024 4 6 0 0.930098 0.776774 0.473541 5 6 0 2.143867 1.196485 -0.098818 6 6 0 3.059469 0.252679 -0.560675 7 1 0 -1.117016 -0.546371 1.881548 8 1 0 3.496121 -1.850397 -0.800139 9 1 0 1.384453 -2.605458 0.265275 10 6 0 -0.736131 -0.980428 0.947728 11 6 0 -0.240249 1.690840 0.655800 12 1 0 2.350247 2.259661 -0.213919 13 1 0 3.985021 0.572419 -1.035316 14 1 0 -0.046871 2.744335 0.391301 15 8 0 -1.240100 1.294934 -0.369781 16 16 0 -1.862930 -0.219950 -0.510832 17 8 0 -3.202970 -0.622530 -0.130135 18 1 0 -0.722596 1.631417 1.644495 19 1 0 -0.920633 -2.057124 1.004264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392145 0.000000 3 C 2.428831 1.409762 0.000000 4 C 2.797551 2.432398 1.411133 0.000000 5 C 2.422598 2.805883 2.442666 1.406054 0.000000 6 C 1.404643 2.427753 2.813481 2.424562 1.393703 7 H 4.566378 3.360402 2.175936 2.814937 4.194372 8 H 1.089635 2.154202 3.416424 3.886999 3.406454 9 H 2.154951 1.088231 2.165413 3.418963 3.894104 10 C 3.778934 2.522806 1.473112 2.467576 3.758803 11 C 4.264866 3.750416 2.455451 1.496143 2.549087 12 H 3.411327 3.894943 3.428022 2.165266 1.089120 13 H 2.162282 3.409684 3.901439 3.413351 2.157854 14 H 4.856164 4.596392 3.420847 2.198301 2.726791 15 O 4.689842 4.047690 2.844775 2.385255 3.396225 16 S 4.730843 3.764854 2.771478 3.124653 4.269715 17 O 6.011957 4.895531 3.917904 4.405079 5.647872 18 H 4.911709 4.199125 2.814839 2.198396 3.383033 19 H 4.078576 2.701761 2.176335 3.426054 4.603686 6 7 8 9 10 6 C 0.000000 7 H 4.903668 0.000000 8 H 2.161235 5.492992 0.000000 9 H 3.414209 3.620708 2.482814 0.000000 10 C 4.266429 1.097952 4.660884 2.757416 0.000000 11 C 3.799507 2.697460 5.349820 4.609809 2.732543 12 H 2.156666 4.928154 4.306884 4.983148 4.623129 13 H 1.088193 5.982522 2.482815 4.307365 5.350989 14 H 4.094381 3.767598 5.923165 5.539392 3.828649 15 O 4.428209 2.911020 5.701763 4.743905 2.677142 16 S 4.945289 2.527137 5.609054 4.103473 1.993840 17 O 6.337941 2.898944 6.843565 5.013263 2.715727 18 H 4.589957 2.225876 5.991396 4.928794 2.703221 19 H 4.860601 1.758001 4.775596 2.481974 1.093852 11 12 13 14 15 11 C 0.000000 12 H 2.791171 0.000000 13 H 4.686539 2.488768 0.000000 14 H 1.103271 2.519400 4.796729 0.000000 15 O 1.486021 3.720965 5.316658 2.025785 0.000000 16 S 2.765003 4.897702 5.924649 3.591504 1.643985 17 O 3.840194 6.257176 7.342647 4.644204 2.754443 18 H 1.101684 3.645648 5.519467 1.807120 2.106736 19 H 3.825125 5.551329 5.927886 4.918658 3.636806 16 17 18 19 16 S 0.000000 17 O 1.450071 0.000000 18 H 3.061594 3.792340 0.000000 19 H 2.560986 2.924720 3.748926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634392 0.7208281 0.6048054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1545041030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.611746460511E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=8.29D-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=9.50D-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=8.24D-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=4.27D-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 0.001183420 0.000957257 0.002196809 2 6 -0.001175927 -0.000211254 0.001783763 3 6 -0.003452687 -0.001466443 -0.008771507 4 6 -0.003787463 -0.001318869 -0.008002323 5 6 -0.002412946 0.000127019 0.002461008 6 6 -0.000049499 -0.000713610 0.002876084 7 1 0.000283120 -0.000700404 -0.000300191 8 1 0.000023431 -0.000005171 0.000228838 9 1 0.000124740 -0.000048369 0.000211239 10 6 -0.011974105 0.004426807 -0.016974181 11 6 -0.010942939 -0.002582755 -0.011057722 12 1 -0.000121092 -0.000001598 0.000305948 13 1 -0.000060970 0.000156055 0.000268404 14 1 -0.000278132 -0.000028763 -0.000539164 15 8 0.006804895 0.012593843 0.011277805 16 16 0.023741273 -0.018825860 0.021717341 17 8 0.002320085 0.007090057 0.003867653 18 1 0.000613754 0.000384831 -0.000092019 19 1 -0.000838958 0.000167228 -0.001457784 ------------------------------------------------------------------- Cartesian Forces: Max 0.023741273 RMS 0.006883124 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 = 0.000004926 at pt 33 Maximum DWI gradient std dev = 0.004425060 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 = 3.76844 # 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 2.782322 -1.116771 -0.424354 2 6 0 1.594910 -1.542906 0.168825 3 6 0 0.641064 -0.600382 0.596468 4 6 0 0.925912 0.775440 0.465158 5 6 0 2.141506 1.196596 -0.096498 6 6 0 3.059396 0.252129 -0.557448 7 1 0 -1.114526 -0.554831 1.877994 8 1 0 3.496867 -1.850336 -0.796478 9 1 0 1.386044 -2.606215 0.268225 10 6 0 -0.747589 -0.976721 0.930802 11 6 0 -0.248945 1.689548 0.646509 12 1 0 2.349000 2.259713 -0.209710 13 1 0 3.984617 0.574192 -1.031327 14 1 0 -0.048834 2.744611 0.385920 15 8 0 -1.237341 1.303895 -0.362691 16 16 0 -1.853679 -0.227292 -0.502718 17 8 0 -3.200920 -0.616470 -0.126866 18 1 0 -0.716024 1.635941 1.644092 19 1 0 -0.930266 -2.055715 0.986658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394059 0.000000 3 C 2.427699 1.407499 0.000000 4 C 2.796059 2.431070 1.411122 0.000000 5 C 2.422767 2.806072 2.441446 1.403744 0.000000 6 C 1.402986 2.427826 2.811872 2.423082 1.395355 7 H 4.560922 3.352402 2.174047 2.815869 4.191404 8 H 1.089573 2.154939 3.414425 3.885387 3.407459 9 H 2.155854 1.088178 2.164741 3.418493 3.894242 10 C 3.783693 2.527544 1.477081 2.467286 3.758394 11 C 4.267406 3.751899 2.457316 1.499591 2.551337 12 H 3.410936 3.895107 3.427406 2.164184 1.089077 13 H 2.161778 3.410743 3.899832 3.411105 2.158321 14 H 4.856156 4.596937 3.421881 2.198646 2.725191 15 O 4.692666 4.050732 2.841595 2.375766 3.391014 16 S 4.721210 3.751610 2.751573 3.109403 4.260749 17 O 6.011488 4.893435 3.909516 4.395299 5.641777 18 H 4.908597 4.197845 2.817862 2.196885 3.374634 19 H 4.081162 2.703394 2.176998 3.425318 4.602884 6 7 8 9 10 6 C 0.000000 7 H 4.899407 0.000000 8 H 2.160758 5.485990 0.000000 9 H 3.413499 3.612808 2.482040 0.000000 10 C 4.268266 1.099912 4.664987 2.765257 0.000000 11 C 3.802737 2.702411 5.352019 4.611927 2.727354 12 H 2.157772 4.927087 4.307482 4.983269 4.622136 13 H 1.088265 5.978303 2.484229 4.307715 5.352481 14 H 4.094326 3.774692 5.923141 5.541125 3.825371 15 O 4.427876 2.913866 5.705267 4.750701 2.667244 16 S 4.936714 2.514244 5.599010 4.092607 1.959607 17 O 6.334936 2.894184 6.843330 5.015518 2.695789 18 H 4.584268 2.238973 5.988236 4.930273 2.708465 19 H 4.860845 1.755302 4.777161 2.486863 1.095774 11 12 13 14 15 11 C 0.000000 12 H 2.794194 0.000000 13 H 4.688518 2.488228 0.000000 14 H 1.105038 2.517838 4.794584 0.000000 15 O 1.464287 3.714678 5.314921 2.012121 0.000000 16 S 2.751394 4.892194 5.916714 3.588782 1.656507 17 O 3.824916 6.251472 7.339459 4.636319 2.756638 18 H 1.102819 3.635938 5.511915 1.804796 2.099810 19 H 3.821897 5.550478 5.928301 4.917412 3.633458 16 17 18 19 16 S 0.000000 17 O 1.451820 0.000000 18 H 3.061812 3.792671 0.000000 19 H 2.532600 2.909851 3.755855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1730301 0.7235827 0.6056599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290970397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.640596814445E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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 0.000840433 0.000577714 0.002528103 2 6 -0.001035438 -0.000457536 0.001068323 3 6 -0.003739031 -0.001221740 -0.008409950 4 6 -0.003728931 -0.001053806 -0.007125609 5 6 -0.001874191 0.000066138 0.001756836 6 6 -0.000067515 -0.000293831 0.002926278 7 1 0.000156450 -0.000642665 -0.000345648 8 1 0.000084852 0.000012139 0.000321536 9 1 0.000113547 -0.000056982 0.000229839 10 6 -0.008638773 0.002309921 -0.013310832 11 6 -0.005194339 0.000016047 -0.005979973 12 1 -0.000073872 0.000004269 0.000328183 13 1 -0.000005376 0.000112543 0.000333298 14 1 -0.000041329 0.000077631 -0.000304690 15 8 0.000293837 0.009147743 0.006165156 16 16 0.020482475 -0.016368078 0.017115369 17 8 0.002608505 0.007446288 0.003963405 18 1 0.000442207 0.000303826 -0.000063772 19 1 -0.000623512 0.000020378 -0.001195851 ------------------------------------------------------------------- Cartesian Forces: Max 0.020482475 RMS 0.005429434 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 = 0.000002996 at pt 33 Maximum DWI gradient std dev = 0.004157264 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 = 4.03654 # 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 2.783390 -1.116141 -0.420571 2 6 0 1.593489 -1.543674 0.169823 3 6 0 0.635881 -0.601917 0.584900 4 6 0 0.920776 0.774101 0.455648 5 6 0 2.139151 1.196662 -0.094466 6 6 0 3.059356 0.251856 -0.553265 7 1 0 -1.112670 -0.565000 1.873476 8 1 0 3.498854 -1.850038 -0.790188 9 1 0 1.387763 -2.607276 0.272051 10 6 0 -0.757620 -0.975022 0.914495 11 6 0 -0.253911 1.690685 0.640120 12 1 0 2.348136 2.259841 -0.204174 13 1 0 3.985076 0.575722 -1.025101 14 1 0 -0.048483 2.746367 0.381878 15 8 0 -1.239305 1.312323 -0.357681 16 16 0 -1.843680 -0.235317 -0.494941 17 8 0 -3.198104 -0.608356 -0.122528 18 1 0 -0.709785 1.640675 1.643764 19 1 0 -0.938582 -2.056368 0.968860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395426 0.000000 3 C 2.426354 1.405776 0.000000 4 C 2.794656 2.430292 1.411134 0.000000 5 C 2.422900 2.806606 2.440542 1.402006 0.000000 6 C 1.401849 2.428075 2.810263 2.421605 1.396400 7 H 4.554743 3.344178 2.172376 2.817504 4.189342 8 H 1.089546 2.155434 3.412519 3.883903 3.408109 9 H 2.156614 1.088129 2.164409 3.418405 3.894723 10 C 3.786960 2.530931 1.479758 2.467181 3.758390 11 C 4.269489 3.754350 2.459839 1.501348 2.551553 12 H 3.410796 3.895650 3.426969 2.163364 1.089064 13 H 2.161459 3.411652 3.898210 3.409091 2.158492 14 H 4.856170 4.598422 3.423533 2.198803 2.722908 15 O 4.699305 4.057056 2.840616 2.370050 3.390667 16 S 4.710749 3.737357 2.729226 3.092695 4.251339 17 O 6.010403 4.890772 3.898709 4.382994 5.634284 18 H 4.905485 4.197338 2.821565 2.195745 3.366753 19 H 4.082600 2.704201 2.177565 3.425224 4.602751 6 7 8 9 10 6 C 0.000000 7 H 4.895112 0.000000 8 H 2.160382 5.478373 0.000000 9 H 3.413211 3.603833 2.481626 0.000000 10 C 4.269526 1.101736 4.667886 2.771219 0.000000 11 C 3.804226 2.710489 5.354041 4.615522 2.726720 12 H 2.158634 4.926817 4.307978 4.983767 4.621848 13 H 1.088336 5.974111 2.485138 4.308145 5.353503 14 H 4.093377 3.784509 5.923198 5.544038 3.825610 15 O 4.431854 2.918637 5.712945 4.760390 2.661278 16 S 4.927525 2.500493 5.589022 4.081261 1.926967 17 O 6.330979 2.887030 6.843740 5.018122 2.676905 18 H 4.578447 2.253905 5.985135 4.932179 2.715878 19 H 4.860893 1.752945 4.777831 2.490166 1.097731 11 12 13 14 15 11 C 0.000000 12 H 2.794176 0.000000 13 H 4.688829 2.487921 0.000000 14 H 1.106053 2.514746 4.791751 0.000000 15 O 1.452503 3.713635 5.318100 2.005364 0.000000 16 S 2.743212 4.886889 5.908743 3.589148 1.667123 17 O 3.812544 6.244517 7.335853 4.629114 2.753397 18 H 1.103460 3.626171 5.504423 1.803394 2.096185 19 H 3.823252 5.550513 5.928422 4.919663 3.632937 16 17 18 19 16 S 0.000000 17 O 1.453380 0.000000 18 H 3.062536 3.790733 0.000000 19 H 2.505623 2.897120 3.765099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810954 0.7263746 0.6064454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6588120841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.662820024431E-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 0.000665036 0.000300604 0.002707770 2 6 -0.000944483 -0.000577566 0.000362038 3 6 -0.003410164 -0.000960633 -0.007642960 4 6 -0.003402429 -0.000780486 -0.006149654 5 6 -0.001445999 0.000016841 0.001120059 6 6 0.000019738 -0.000093094 0.002885089 7 1 0.000112243 -0.000597453 -0.000285099 8 1 0.000140406 0.000021071 0.000405543 9 1 0.000085594 -0.000055150 0.000210224 10 6 -0.005348285 0.000172124 -0.009266636 11 6 -0.002196607 0.001309183 -0.003282803 12 1 -0.000036006 0.000003178 0.000314713 13 1 0.000052386 0.000068603 0.000389873 14 1 0.000059462 0.000117744 -0.000192149 15 8 -0.003396667 0.006702161 0.003568934 16 16 0.016446452 -0.013347975 0.011746307 17 8 0.002638753 0.007572136 0.004033677 18 1 0.000327815 0.000250955 -0.000039802 19 1 -0.000367243 -0.000122242 -0.000885126 ------------------------------------------------------------------- Cartesian Forces: Max 0.016446452 RMS 0.004214000 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 = 0.003464994 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 = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.30475 # 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 2.784651 -1.115757 -0.415554 2 6 0 1.591876 -1.544794 0.169881 3 6 0 0.630251 -0.603460 0.571859 4 6 0 0.914894 0.772873 0.445167 5 6 0 2.136777 1.196678 -0.092916 6 6 0 3.059558 0.251714 -0.548004 7 1 0 -1.110421 -0.577225 1.869385 8 1 0 3.502524 -1.849584 -0.780624 9 1 0 1.389274 -2.608567 0.276034 10 6 0 -0.764893 -0.976405 0.900724 11 6 0 -0.256817 1.693418 0.635139 12 1 0 2.347661 2.259968 -0.197836 13 1 0 3.986855 0.576846 -1.016027 14 1 0 -0.047080 2.749008 0.377885 15 8 0 -1.245292 1.320348 -0.353459 16 16 0 -1.833682 -0.243463 -0.488592 17 8 0 -3.194636 -0.597902 -0.116918 18 1 0 -0.703614 1.645820 1.643378 19 1 0 -0.943796 -2.059963 0.952713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396251 0.000000 3 C 2.424638 1.404428 0.000000 4 C 2.793520 2.430158 1.411158 0.000000 5 C 2.423054 2.807427 2.439681 1.400765 0.000000 6 C 1.401105 2.428351 2.808372 2.420244 1.396992 7 H 4.547807 3.335703 2.171221 2.820118 4.188276 8 H 1.089550 2.155674 3.410570 3.882741 3.408507 9 H 2.157278 1.088084 2.164274 3.418739 3.895481 10 C 3.788307 2.532106 1.481103 2.467629 3.758896 11 C 4.271527 3.757678 2.463035 1.502131 2.550707 12 H 3.410847 3.896490 3.426536 2.162805 1.089066 13 H 2.161196 3.412280 3.896318 3.407412 2.158498 14 H 4.856403 4.600671 3.425703 2.198869 2.720407 15 O 4.709449 4.066012 2.841640 2.367264 3.394344 16 S 4.700556 3.723103 2.706496 3.075632 4.242064 17 O 6.009095 4.887694 3.886413 4.368432 5.625394 18 H 4.902397 4.197676 2.826059 2.194838 3.359206 19 H 4.082278 2.703305 2.178090 3.425973 4.603149 6 7 8 9 10 6 C 0.000000 7 H 4.890771 0.000000 8 H 2.160042 5.469983 0.000000 9 H 3.413223 3.593549 2.481613 0.000000 10 C 4.270072 1.103195 4.669071 2.773919 0.000000 11 C 3.804824 2.721731 5.356294 4.620134 2.730683 12 H 2.159282 4.927616 4.308337 4.984544 4.622654 13 H 1.088409 5.969900 2.485469 4.308561 5.354029 14 H 4.092059 3.797248 5.923586 5.547710 3.829793 15 O 4.439771 2.925750 5.724744 4.772167 2.660608 16 S 4.918590 2.488887 5.580322 4.070112 1.899924 17 O 6.326344 2.879197 6.845375 5.020898 2.661298 18 H 4.572434 2.271233 5.982076 4.934533 2.726051 19 H 4.860334 1.751161 4.776869 2.490397 1.099458 11 12 13 14 15 11 C 0.000000 12 H 2.792513 0.000000 13 H 4.688478 2.487828 0.000000 14 H 1.106544 2.511055 4.788936 0.000000 15 O 1.446925 3.717044 5.326082 2.002909 0.000000 16 S 2.738755 4.882144 5.901672 3.591324 1.676296 17 O 3.800857 6.236266 7.332273 4.621011 2.745100 18 H 1.103829 3.616286 5.496875 1.802646 2.094447 19 H 3.828924 5.551509 5.927902 4.925518 3.636411 16 17 18 19 16 S 0.000000 17 O 1.454636 0.000000 18 H 3.064594 3.786571 0.000000 19 H 2.483733 2.889292 3.777239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872857 0.7290436 0.6070969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8356919159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.680086116533E-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=8.80D-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=6.86D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702432 0.000107304 0.002693579 2 6 -0.000791556 -0.000597390 -0.000243580 3 6 -0.002636618 -0.000758011 -0.006450076 4 6 -0.002947118 -0.000532147 -0.005230428 5 6 -0.001156308 -0.000016143 0.000600233 6 6 0.000194806 -0.000045421 0.002799237 7 1 0.000123705 -0.000548494 -0.000180605 8 1 0.000181333 0.000023219 0.000454337 9 1 0.000051606 -0.000047803 0.000147139 10 6 -0.002639612 -0.001489608 -0.005679530 11 6 -0.001182894 0.001511926 -0.002292415 12 1 -0.000018018 -0.000002598 0.000259198 13 1 0.000099372 0.000036669 0.000429630 14 1 0.000057910 0.000108656 -0.000178219 15 8 -0.004903956 0.004973771 0.002728222 16 16 0.012319624 -0.010183424 0.006797258 17 8 0.002424792 0.007464093 0.003981699 18 1 0.000257961 0.000214154 -0.000038482 19 1 -0.000137462 -0.000218755 -0.000597198 ------------------------------------------------------------------- Cartesian Forces: Max 0.012319624 RMS 0.003220094 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 = 0.000001000 at pt 33 Maximum DWI gradient std dev = 0.003492787 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 = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 4.57300 # 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 2.786551 -1.115633 -0.409445 2 6 0 1.590336 -1.546193 0.168754 3 6 0 0.625110 -0.605054 0.558458 4 6 0 0.908557 0.771794 0.433925 5 6 0 2.134323 1.196628 -0.092039 6 6 0 3.060295 0.251576 -0.541561 7 1 0 -1.106976 -0.591260 1.866602 8 1 0 3.508170 -1.849065 -0.767918 9 1 0 1.390344 -2.610017 0.278898 10 6 0 -0.768796 -0.981076 0.890464 11 6 0 -0.259259 1.696609 0.630193 12 1 0 2.347258 2.260007 -0.191843 13 1 0 3.990264 0.577656 -1.003765 14 1 0 -0.046040 2.751709 0.372535 15 8 0 -1.254403 1.327820 -0.348915 16 16 0 -1.824438 -0.251127 -0.484324 17 8 0 -3.190821 -0.585059 -0.110054 18 1 0 -0.697324 1.651334 1.642678 19 1 0 -0.945087 -2.066500 0.939272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422675 1.403308 0.000000 4 C 2.792940 2.430680 1.411227 0.000000 5 C 2.423365 2.808381 2.438633 1.399866 0.000000 6 C 1.400589 2.428436 2.806061 2.419127 1.397361 7 H 4.540364 3.327172 2.170611 2.823624 4.187940 8 H 1.089569 2.155731 3.408647 3.882180 3.408888 9 H 2.157868 1.088049 2.164166 3.419474 3.896364 10 C 3.787923 2.530953 1.481416 2.468703 3.759762 11 C 4.273934 3.761608 2.466760 1.502531 2.549674 12 H 3.411052 3.897451 3.425977 2.162458 1.089072 13 H 2.160872 3.412505 3.894047 3.406106 2.158445 14 H 4.857098 4.603392 3.428245 2.198883 2.718104 15 O 4.722651 4.076821 2.844626 2.366517 3.400980 16 S 4.691929 3.710039 2.685692 3.059218 4.233400 17 O 6.008337 4.884770 3.874098 4.352226 5.615327 18 H 4.899459 4.198812 2.831192 2.193975 3.351750 19 H 4.080233 2.700516 2.178615 3.427432 4.603735 6 7 8 9 10 6 C 0.000000 7 H 4.886283 0.000000 8 H 2.159750 5.460984 0.000000 9 H 3.413298 3.582288 2.481947 0.000000 10 C 4.269902 1.104159 4.668627 2.772967 0.000000 11 C 3.805334 2.735266 5.359109 4.625109 2.738132 12 H 2.159750 4.929366 4.308603 4.985421 4.624478 13 H 1.088486 5.965502 2.485360 4.308836 5.354101 14 H 4.090911 3.812252 5.924540 5.551584 3.837227 15 O 4.451071 2.934812 5.740233 4.784914 2.665122 16 S 4.910866 2.481390 5.574096 4.059766 1.880757 17 O 6.321598 2.872215 6.848867 5.023824 2.650297 18 H 4.566172 2.290674 5.979126 4.937345 2.738707 19 H 4.858953 1.749995 4.774230 2.487115 1.100730 11 12 13 14 15 11 C 0.000000 12 H 2.790536 0.000000 13 H 4.688317 2.487768 0.000000 14 H 1.106836 2.507622 4.786696 0.000000 15 O 1.443942 3.723655 5.338362 2.002022 0.000000 16 S 2.735984 4.877949 5.896394 3.593596 1.684146 17 O 3.787880 6.226669 7.329297 4.610484 2.732375 18 H 1.104118 3.606304 5.489073 1.802293 2.093189 19 H 3.837562 5.553163 5.926604 4.934027 3.643695 16 17 18 19 16 S 0.000000 17 O 1.455538 0.000000 18 H 3.068205 3.780351 0.000000 19 H 2.468899 2.887746 3.791894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1919287 0.7313882 0.6075430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608046478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.693722065778E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=4.87D-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 0.000897777 -0.000014239 0.002516762 2 6 -0.000512747 -0.000561002 -0.000665929 3 6 -0.001749178 -0.000647772 -0.005047946 4 6 -0.002451521 -0.000381274 -0.004409100 5 6 -0.000962236 -0.000050009 0.000184634 6 6 0.000419392 -0.000039421 0.002698537 7 1 0.000140332 -0.000481032 -0.000098173 8 1 0.000203991 0.000025127 0.000454582 9 1 0.000026749 -0.000042074 0.000059822 10 6 -0.000866221 -0.002329063 -0.003233476 11 6 -0.000967173 0.001189099 -0.001981392 12 1 -0.000021560 -0.000007982 0.000173992 13 1 0.000129060 0.000022802 0.000449080 14 1 0.000017612 0.000074784 -0.000199562 15 8 -0.005300937 0.003582481 0.002499309 16 16 0.008735353 -0.007401153 0.003278263 17 8 0.002035431 0.007133463 0.003757580 18 1 0.000211962 0.000177402 -0.000048326 19 1 0.000013912 -0.000250137 -0.000388658 ------------------------------------------------------------------- Cartesian Forces: Max 0.008735353 RMS 0.002489659 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 = 0.003271267 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 = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.84129 # 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 2.789533 -1.115711 -0.402588 2 6 0 1.589351 -1.547768 0.166499 3 6 0 0.621166 -0.606818 0.545905 4 6 0 0.902187 0.770735 0.422356 5 6 0 2.131794 1.196469 -0.092009 6 6 0 3.061861 0.251455 -0.533973 7 1 0 -1.102427 -0.606055 1.864887 8 1 0 3.515760 -1.848454 -0.753123 9 1 0 1.391112 -2.611601 0.279493 10 6 0 -0.769797 -0.988049 0.883161 11 6 0 -0.261933 1.699354 0.624738 12 1 0 2.346379 2.259913 -0.187558 13 1 0 3.995359 0.578485 -0.988520 14 1 0 -0.046123 2.753755 0.365294 15 8 0 -1.265783 1.334272 -0.343739 16 16 0 -1.816530 -0.257893 -0.481990 17 8 0 -3.187130 -0.570241 -0.102266 18 1 0 -0.690954 1.656778 1.641518 19 1 0 -0.943115 -2.074910 0.928314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420832 1.402397 0.000000 4 C 2.793079 2.431689 1.411343 0.000000 5 C 2.423893 2.809254 2.437371 1.399198 0.000000 6 C 1.400203 2.428198 2.803527 2.418349 1.397644 7 H 4.533050 3.319189 2.170365 2.827529 4.187926 8 H 1.089583 2.155729 3.407023 3.882353 3.409397 9 H 2.158356 1.088029 2.164011 3.420475 3.897181 10 C 3.786592 2.528334 1.481167 2.470059 3.760626 11 C 4.276849 3.765772 2.470730 1.502820 2.548833 12 H 3.411373 3.898318 3.425270 2.162253 1.089077 13 H 2.160471 3.412315 3.891604 3.405180 2.158359 14 H 4.858329 4.606235 3.430940 2.198845 2.716172 15 O 4.738298 4.088801 2.849540 2.367397 3.409676 16 S 4.685933 3.699235 2.668459 3.044230 4.225697 17 O 6.009012 4.882885 3.863234 4.335430 5.604670 18 H 4.896821 4.200545 2.836528 2.193062 3.344384 19 H 4.077256 2.696595 2.179106 3.429114 4.604133 6 7 8 9 10 6 C 0.000000 7 H 4.881715 0.000000 8 H 2.159552 5.452080 0.000000 9 H 3.413241 3.571193 2.482503 0.000000 10 C 4.269221 1.104694 4.667304 2.769452 0.000000 11 C 3.806131 2.749420 5.362500 4.629912 2.747152 12 H 2.160052 4.931589 4.308827 4.986213 4.626689 13 H 1.088568 5.960913 2.485047 4.308899 5.353871 14 H 4.090202 3.827909 5.926061 5.555183 3.846166 15 O 4.465107 2.944417 5.758515 4.797648 2.672913 16 S 4.905184 2.477699 5.571060 4.050773 1.868800 17 O 6.317550 2.866525 6.854647 5.027245 2.643696 18 H 4.559749 2.310761 5.976403 4.940563 2.752532 19 H 4.856963 1.749310 4.770752 2.481455 1.101519 11 12 13 14 15 11 C 0.000000 12 H 2.788789 0.000000 13 H 4.688655 2.487545 0.000000 14 H 1.107090 2.504714 4.785206 0.000000 15 O 1.441856 3.732146 5.354117 2.001307 0.000000 16 S 2.733575 4.873997 5.893569 3.594753 1.690392 17 O 3.773112 6.215848 7.327562 4.597117 2.716073 18 H 1.104406 3.596481 5.480998 1.802197 2.091814 19 H 3.847238 5.554874 5.924802 4.943440 3.653048 16 17 18 19 16 S 0.000000 17 O 1.456124 0.000000 18 H 3.072811 3.772438 0.000000 19 H 2.460358 2.891666 3.807589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959578 0.7332076 0.6077180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418105642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.704826401770E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-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=5.64D-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 0.001134390 -0.000058536 0.002265423 2 6 -0.000159920 -0.000500699 -0.000870486 3 6 -0.001012882 -0.000611939 -0.003780393 4 6 -0.001966643 -0.000341991 -0.003679203 5 6 -0.000808829 -0.000091696 -0.000133782 6 6 0.000648002 -0.000008013 0.002574381 7 1 0.000137584 -0.000399606 -0.000059342 8 1 0.000210979 0.000029446 0.000418160 9 1 0.000020203 -0.000039989 -0.000018822 10 6 0.000027557 -0.002431052 -0.001967829 11 6 -0.000907262 0.000746515 -0.001821813 12 1 -0.000037336 -0.000009676 0.000083863 13 1 0.000142576 0.000023321 0.000448015 14 1 -0.000018182 0.000036629 -0.000212570 15 8 -0.005153598 0.002443835 0.002321908 16 16 0.005931487 -0.005298129 0.001354091 17 8 0.001552352 0.006607050 0.003405988 18 1 0.000177996 0.000137562 -0.000059177 19 1 0.000081525 -0.000233032 -0.000268412 ------------------------------------------------------------------- Cartesian Forces: Max 0.006607050 RMS 0.001984244 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 = 0.003180170 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 = 0.26860 NET REACTION COORDINATE UP TO THIS POINT = 5.10989 # 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 2.793852 -1.115837 -0.395238 2 6 0 1.589347 -1.549429 0.163442 3 6 0 0.618583 -0.608888 0.534645 4 6 0 0.896147 0.769479 0.410829 5 6 0 2.129259 1.196161 -0.092878 6 6 0 3.064468 0.251477 -0.525375 7 1 0 -1.097308 -0.620590 1.863408 8 1 0 3.525085 -1.847612 -0.737289 9 1 0 1.392094 -2.613324 0.277575 10 6 0 -0.768968 -0.995987 0.877374 11 6 0 -0.264870 1.701197 0.618741 12 1 0 2.344600 2.259701 -0.185789 13 1 0 4.002023 0.579706 -0.970810 14 1 0 -0.047295 2.754791 0.356443 15 8 0 -1.278582 1.339427 -0.338088 16 16 0 -1.810225 -0.263708 -0.480908 17 8 0 -3.184023 -0.554048 -0.093907 18 1 0 -0.684544 1.661690 1.639865 19 1 0 -0.939302 -2.083924 0.918727 --------------------------------------------------------------------- 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 2.432912 1.411477 0.000000 5 C 2.424549 2.809888 2.436006 1.398694 0.000000 6 C 1.399898 2.427697 2.801111 2.417937 1.397890 7 H 4.526354 3.312211 2.170261 2.831279 4.187884 8 H 1.089585 2.155762 3.405878 3.883124 3.410007 9 H 2.158719 1.088029 2.163831 3.421560 3.897797 10 C 3.785181 2.525401 1.480746 2.471263 3.761200 11 C 4.280142 3.769879 2.474683 1.503092 2.548199 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 H 4.859928 4.608922 3.433582 2.198751 2.714518 15 O 4.755660 4.101468 2.856016 2.369633 3.419654 16 S 4.683053 3.691254 2.655109 3.031026 4.219161 17 O 6.011771 4.882834 3.854594 4.319058 5.594121 18 H 4.894440 4.202582 2.841686 2.192066 3.337155 19 H 4.074327 2.692621 2.179509 3.430560 4.604169 6 7 8 9 10 6 C 0.000000 7 H 4.877209 0.000000 8 H 2.159456 5.443871 0.000000 9 H 3.413011 3.561317 2.483126 0.000000 10 C 4.268384 1.104986 4.665972 2.765091 0.000000 11 C 3.807254 2.762760 5.366249 4.634330 2.756049 12 H 2.160207 4.933763 4.309028 4.986817 4.628620 13 H 1.088649 5.956230 2.484728 4.308786 5.353592 14 H 4.089897 3.842742 5.927922 5.558302 3.854934 15 O 4.481160 2.953153 5.778563 4.809967 2.681644 16 S 4.902043 2.476173 5.571357 4.043617 1.861553 17 O 6.314956 2.861798 6.862899 5.031845 2.640300 18 H 4.553247 2.330054 5.973863 4.944088 2.766183 19 H 4.854864 1.748924 4.767493 2.475227 1.101967 11 12 13 14 15 11 C 0.000000 12 H 2.787208 0.000000 13 H 4.689434 2.487105 0.000000 14 H 1.107339 2.502057 4.784305 0.000000 15 O 1.440143 3.741329 5.372364 2.000424 0.000000 16 S 2.730970 4.870037 5.893520 3.594498 1.695017 17 O 3.757053 6.204135 7.327592 4.581516 2.697328 18 H 1.104708 3.586968 5.472679 1.802256 2.090224 19 H 3.856422 5.556172 5.923004 4.952273 3.662517 16 17 18 19 16 S 0.000000 17 O 1.456498 0.000000 18 H 3.077661 3.763357 0.000000 19 H 2.455743 2.899090 3.822901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2004107 0.7343957 0.6075800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901466254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.714091807772E-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 0.001321771 -0.000036063 0.002020804 2 6 0.000175000 -0.000430688 -0.000895946 3 6 -0.000505099 -0.000609145 -0.002843509 4 6 -0.001523701 -0.000365196 -0.003049989 5 6 -0.000660150 -0.000127464 -0.000348347 6 6 0.000834784 0.000055972 0.002408833 7 1 0.000122905 -0.000320927 -0.000050062 8 1 0.000208353 0.000034956 0.000369624 9 1 0.000029398 -0.000037924 -0.000067843 10 6 0.000369391 -0.002157035 -0.001440352 11 6 -0.000813329 0.000363228 -0.001662990 12 1 -0.000052560 -0.000008872 0.000010870 13 1 0.000143654 0.000030320 0.000429038 14 1 -0.000036221 0.000005166 -0.000207326 15 8 -0.004673777 0.001578509 0.002081031 16 16 0.003765106 -0.003809174 0.000509099 17 8 0.001046744 0.005931236 0.003011590 18 1 0.000152013 0.000099706 -0.000066743 19 1 0.000095718 -0.000196605 -0.000207781 ------------------------------------------------------------------- Cartesian Forces: Max 0.005931236 RMS 0.001613895 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 = 0.003651598 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 = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 5.37874 # 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 2.799589 -1.115816 -0.387419 2 6 0 1.590553 -1.551110 0.159967 3 6 0 0.617173 -0.611346 0.524387 4 6 0 0.890663 0.767865 0.399473 5 6 0 2.126844 1.195714 -0.094559 6 6 0 3.068202 0.251791 -0.515935 7 1 0 -1.091925 -0.634438 1.861516 8 1 0 3.536007 -1.846383 -0.720797 9 1 0 1.393893 -2.615169 0.273711 10 6 0 -0.767204 -1.004048 0.871882 11 6 0 -0.267840 1.702037 0.612319 12 1 0 2.341860 2.259431 -0.186552 13 1 0 4.010066 0.581571 -0.951193 14 1 0 -0.049132 2.754774 0.346526 15 8 0 -1.291977 1.343290 -0.332216 16 16 0 -1.805691 -0.268676 -0.480442 17 8 0 -3.181868 -0.537050 -0.085159 18 1 0 -0.678023 1.665814 1.637752 19 1 0 -0.934783 -2.092812 0.909424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418434 1.401224 0.000000 4 C 2.794897 2.434102 1.411603 0.000000 5 C 2.425185 2.810237 2.434680 1.398308 0.000000 6 C 1.399649 2.427085 2.799075 2.417846 1.398107 7 H 4.520322 3.306243 2.170129 2.834551 4.187620 8 H 1.089579 2.155858 3.405201 3.884217 3.410611 9 H 2.158966 1.088042 2.163664 3.422568 3.898162 10 C 3.784223 2.522919 1.480360 2.472119 3.761446 11 C 4.283560 3.773753 2.478451 1.503366 2.547655 12 H 3.412060 3.899328 3.423644 2.161982 1.089123 13 H 2.159680 3.411312 3.887430 3.404362 2.158129 14 H 4.861620 4.611292 3.436039 2.198597 2.712949 15 O 4.774009 4.114460 2.863429 2.372847 3.430247 16 S 4.683471 3.686358 2.645254 3.019767 4.214044 17 O 6.016990 4.885122 3.848348 4.303857 5.584352 18 H 4.892092 4.204626 2.846501 2.190987 3.330041 19 H 4.072082 2.689321 2.179807 3.431584 4.603904 6 7 8 9 10 6 C 0.000000 7 H 4.872815 0.000000 8 H 2.159432 5.436442 0.000000 9 H 3.412669 3.552986 2.483693 0.000000 10 C 4.267728 1.105184 4.665167 2.761134 0.000000 11 C 3.808588 2.774658 5.370077 4.638349 2.763989 12 H 2.160251 4.935579 4.309189 4.987204 4.629996 13 H 1.088721 5.951498 2.484507 4.308584 5.353513 14 H 4.089808 3.856083 5.929844 5.560928 3.862690 15 O 4.498476 2.960387 5.799521 4.821872 2.689840 16 S 4.901732 2.475481 5.575004 4.038825 1.856880 17 O 6.314366 2.857777 6.873736 5.038349 2.639056 18 H 4.546650 2.347881 5.971292 4.947753 2.778970 19 H 4.853111 1.748721 4.765113 2.469761 1.102224 11 12 13 14 15 11 C 0.000000 12 H 2.785573 0.000000 13 H 4.690468 2.486523 0.000000 14 H 1.107581 2.499276 4.783720 0.000000 15 O 1.438646 3.750374 5.392125 1.999411 0.000000 16 S 2.728153 4.866197 5.896402 3.593136 1.698325 17 O 3.740528 6.192105 7.329751 4.564701 2.677388 18 H 1.105023 3.577731 5.464101 1.802389 2.088477 19 H 3.864448 5.556939 5.921634 4.959871 3.670975 16 17 18 19 16 S 0.000000 17 O 1.456756 0.000000 18 H 3.082309 3.753701 0.000000 19 H 2.453095 2.908433 3.837141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2059273 0.7349160 0.6070971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134178902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000194 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721894043857E-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 0.001428682 0.000023034 0.001819672 2 6 0.000439268 -0.000356506 -0.000812486 3 6 -0.000192638 -0.000606224 -0.002231227 4 6 -0.001138607 -0.000399195 -0.002532877 5 6 -0.000502811 -0.000143656 -0.000460878 6 6 0.000952113 0.000133431 0.002200166 7 1 0.000107600 -0.000256606 -0.000052597 8 1 0.000200348 0.000040638 0.000326323 9 1 0.000045992 -0.000033694 -0.000086269 10 6 0.000447215 -0.001795175 -0.001249585 11 6 -0.000666553 0.000086662 -0.001482942 12 1 -0.000059505 -0.000007880 -0.000035140 13 1 0.000135583 0.000037814 0.000396387 14 1 -0.000039272 -0.000016368 -0.000188818 15 8 -0.003991254 0.000961371 0.001787676 16 16 0.002043329 -0.002733953 0.000211623 17 8 0.000570970 0.005158213 0.002639145 18 1 0.000132349 0.000067490 -0.000069998 19 1 0.000087192 -0.000159395 -0.000178172 ------------------------------------------------------------------- Cartesian Forces: Max 0.005158213 RMS 0.001322320 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 = 0.004432105 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 = 5.64770 # 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 2.806723 -1.115488 -0.379011 2 6 0 1.593045 -1.552749 0.156400 3 6 0 0.616650 -0.614201 0.514581 4 6 0 0.885875 0.765830 0.388259 5 6 0 2.124723 1.195188 -0.096859 6 6 0 3.073041 0.252510 -0.505841 7 1 0 -1.086301 -0.647695 1.858882 8 1 0 3.548487 -1.844649 -0.703472 9 1 0 1.396969 -2.617081 0.268758 10 6 0 -0.765034 -1.011926 0.865934 11 6 0 -0.270550 1.701946 0.605616 12 1 0 2.338427 2.259174 -0.189309 13 1 0 4.019259 0.584181 -0.930228 14 1 0 -0.051162 2.753826 0.336063 15 8 0 -1.305197 1.345990 -0.326397 16 16 0 -1.803122 -0.272859 -0.480182 17 8 0 -3.180943 -0.519810 -0.076036 18 1 0 -0.671264 1.669026 1.635236 19 1 0 -0.930146 -2.101351 0.899584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417894 1.400896 0.000000 4 C 2.796018 2.435088 1.411710 0.000000 5 C 2.425687 2.810334 2.433523 1.398011 0.000000 6 C 1.399439 2.426502 2.797553 2.417976 1.398290 7 H 4.514712 3.300979 2.169864 2.837298 4.187101 8 H 1.089572 2.156001 3.404897 3.885355 3.411114 9 H 2.159118 1.088060 2.163528 3.423388 3.898295 10 C 3.783921 2.521203 1.480097 2.472668 3.761518 11 C 4.286844 3.777277 2.481925 1.503621 2.547078 12 H 3.412276 3.899469 3.422902 2.161844 1.089165 13 H 2.159389 3.410828 3.886044 3.404336 2.158031 14 H 4.863170 4.613272 3.438233 2.198383 2.711319 15 O 4.792653 4.127418 2.871078 2.376576 3.440898 16 S 4.687315 3.684739 2.638440 3.010608 4.210708 17 O 6.024846 4.889985 3.844406 4.290390 5.575998 18 H 4.889489 4.206410 2.850916 2.189840 3.322984 19 H 4.070740 2.686965 2.180005 3.432216 4.603509 6 7 8 9 10 6 C 0.000000 7 H 4.868512 0.000000 8 H 2.159441 5.429514 0.000000 9 H 3.412298 3.545928 2.484132 0.000000 10 C 4.267480 1.105360 4.665076 2.758152 0.000000 11 C 3.809961 2.785128 5.373742 4.641992 2.770809 12 H 2.160220 4.936976 4.309289 4.987387 4.630885 13 H 1.088779 5.946713 2.484404 4.308370 5.353804 14 H 4.089746 3.867923 5.931617 5.563116 3.869271 15 O 4.516288 2.966166 5.820706 4.833409 2.696886 16 S 4.904450 2.474985 5.582124 4.036938 1.853611 17 O 6.316132 2.854433 6.887243 5.047248 2.639338 18 H 4.539884 2.364206 5.968398 4.951320 2.790720 19 H 4.851947 1.748642 4.763806 2.465641 1.102380 11 12 13 14 15 11 C 0.000000 12 H 2.783732 0.000000 13 H 4.691554 2.485912 0.000000 14 H 1.107809 2.496163 4.783218 0.000000 15 O 1.437306 3.758815 5.412466 1.998364 0.000000 16 S 2.725360 4.862943 5.902303 3.591161 1.700661 17 O 3.724412 6.180536 7.334259 4.547752 2.657502 18 H 1.105338 3.568680 5.455227 1.802545 2.086679 19 H 3.871247 5.557286 5.920888 4.966176 3.678022 16 17 18 19 16 S 0.000000 17 O 1.456953 0.000000 18 H 3.086586 3.744055 0.000000 19 H 2.451372 2.918766 3.850188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127366 0.7347597 0.6062413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1141570165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.728475549396E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-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 0.001458507 0.000088568 0.001663019 2 6 0.000619621 -0.000281880 -0.000680400 3 6 -0.000016254 -0.000586856 -0.001849921 4 6 -0.000815417 -0.000416153 -0.002118106 5 6 -0.000340789 -0.000139830 -0.000487728 6 6 0.000998786 0.000203581 0.001964011 7 1 0.000095378 -0.000209864 -0.000058172 8 1 0.000188368 0.000045852 0.000293380 9 1 0.000062367 -0.000027890 -0.000083732 10 6 0.000420188 -0.001470359 -0.001191076 11 6 -0.000492858 -0.000090480 -0.001292636 12 1 -0.000057071 -0.000007439 -0.000055813 13 1 0.000121745 0.000042968 0.000355109 14 1 -0.000033861 -0.000028630 -0.000163861 15 8 -0.003225660 0.000538502 0.001463578 16 16 0.000666025 -0.001913781 0.000150114 17 8 0.000161242 0.004340208 0.002326602 18 1 0.000116861 0.000041625 -0.000069595 19 1 0.000072823 -0.000128141 -0.000164771 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340208 RMS 0.001088606 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 = 0.005374836 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.91664 # 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 2.815149 -1.114763 -0.369880 2 6 0 1.596781 -1.554283 0.152983 3 6 0 0.616763 -0.617390 0.504739 4 6 0 0.881881 0.763403 0.377143 5 6 0 2.123094 1.194660 -0.099525 6 6 0 3.078886 0.253685 -0.495296 7 1 0 -1.080388 -0.660733 1.855345 8 1 0 3.562454 -1.842363 -0.684986 9 1 0 1.401542 -2.618980 0.263504 10 6 0 -0.762739 -1.019573 0.859074 11 6 0 -0.272747 1.701064 0.598773 12 1 0 2.334733 2.258991 -0.193284 13 1 0 4.029336 0.587514 -0.908492 14 1 0 -0.053016 2.752132 0.325505 15 8 0 -1.317549 1.347676 -0.320951 16 16 0 -1.802712 -0.276227 -0.479900 17 8 0 -3.181416 -0.502949 -0.066427 18 1 0 -0.664212 1.671262 1.632362 19 1 0 -0.925633 -2.109559 0.888516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417693 1.400691 0.000000 4 C 2.796977 2.435775 1.411793 0.000000 5 C 2.425998 2.810240 2.432631 1.397786 0.000000 6 C 1.399263 2.426036 2.796586 2.418222 1.398430 7 H 4.509211 3.296013 2.169410 2.839674 4.186442 8 H 1.089568 2.156166 3.404864 3.886336 3.411456 9 H 2.159196 1.088077 2.163431 3.423956 3.898240 10 C 3.784267 2.520281 1.479977 2.473063 3.761619 11 C 4.289787 3.780363 2.485016 1.503826 2.546394 12 H 3.412360 3.899427 3.422313 2.161700 1.089212 13 H 2.159189 3.410476 3.885186 3.404448 2.157964 14 H 4.864443 4.614846 3.440118 2.198122 2.709580 15 O 4.810945 4.139963 2.878335 2.380379 3.451155 16 S 4.694666 3.686532 2.634343 3.003730 4.209530 17 O 6.035329 4.897408 3.842589 4.279110 5.569632 18 H 4.886396 4.207706 2.854884 2.188649 3.315970 19 H 4.070213 2.685500 2.180100 3.432567 4.603132 6 7 8 9 10 6 C 0.000000 7 H 4.864282 0.000000 8 H 2.159454 5.422685 0.000000 9 H 3.411959 3.539586 2.484412 0.000000 10 C 4.267739 1.105542 4.665662 2.756251 0.000000 11 C 3.811212 2.794520 5.377051 4.645259 2.776638 12 H 2.160145 4.938089 4.309313 4.987394 4.631498 13 H 1.088819 5.941902 2.484399 4.308187 5.354531 14 H 4.089592 3.878602 5.933136 5.564928 3.874812 15 O 4.533856 2.970896 5.841515 4.844523 2.702618 16 S 4.910300 2.474463 5.592839 4.038364 1.851205 17 O 6.320428 2.851740 6.903363 5.058650 2.640729 18 H 4.532906 2.379312 5.964928 4.954522 2.801478 19 H 4.851395 1.748658 4.763425 2.462903 1.102483 11 12 13 14 15 11 C 0.000000 12 H 2.781652 0.000000 13 H 4.692522 2.485365 0.000000 14 H 1.108017 2.492724 4.782668 0.000000 15 O 1.436101 3.766425 5.432516 1.997359 0.000000 16 S 2.722868 4.860857 5.911220 3.589021 1.702266 17 O 3.709517 6.170276 7.341194 4.531672 2.638863 18 H 1.105639 3.559786 5.446085 1.802697 2.084944 19 H 3.876991 5.557383 5.920739 4.971366 3.683597 16 17 18 19 16 S 0.000000 17 O 1.457116 0.000000 18 H 3.090396 3.734889 0.000000 19 H 2.450089 2.929448 3.862157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2208080 0.7339402 0.6049976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0925406299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.734041413239E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=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=6.08D-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 0.001425342 0.000140613 0.001535632 2 6 0.000722062 -0.000211045 -0.000539877 3 6 0.000076788 -0.000547888 -0.001604789 4 6 -0.000552813 -0.000408313 -0.001781582 5 6 -0.000186690 -0.000124025 -0.000453237 6 6 0.000990383 0.000252705 0.001724790 7 1 0.000085534 -0.000178841 -0.000064410 8 1 0.000172642 0.000049913 0.000268459 9 1 0.000073938 -0.000021696 -0.000071053 10 6 0.000359768 -0.001210518 -0.001183630 11 6 -0.000324131 -0.000191775 -0.001109235 12 1 -0.000048019 -0.000007200 -0.000058608 13 1 0.000105798 0.000045035 0.000310650 14 1 -0.000025351 -0.000033716 -0.000137661 15 8 -0.002480011 0.000261384 0.001127536 16 16 -0.000398559 -0.001263900 0.000170484 17 8 -0.000158889 0.003530937 0.002094217 18 1 0.000103030 0.000021632 -0.000066592 19 1 0.000059177 -0.000103302 -0.000161095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003530937 RMS 0.000907500 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 = 0.006387483 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 = 6.18554 # 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 2.824647 -1.113634 -0.359995 2 6 0 1.601605 -1.555654 0.149885 3 6 0 0.617320 -0.620785 0.494596 4 6 0 0.878751 0.760692 0.366187 5 6 0 2.122130 1.194190 -0.102267 6 6 0 3.085572 0.255288 -0.484505 7 1 0 -1.074228 -0.673977 1.850807 8 1 0 3.577648 -1.839574 -0.665211 9 1 0 1.407547 -2.620777 0.258507 10 6 0 -0.760475 -1.027002 0.851016 11 6 0 -0.274279 1.699556 0.591920 12 1 0 2.331240 2.258918 -0.197693 13 1 0 4.040002 0.591435 -0.886555 14 1 0 -0.054460 2.749908 0.315240 15 8 0 -1.328474 1.348523 -0.316250 16 16 0 -1.804547 -0.278704 -0.479499 17 8 0 -3.183289 -0.487133 -0.056130 18 1 0 -0.656977 1.672490 1.629152 19 1 0 -0.921323 -2.117495 0.875622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417751 1.400580 0.000000 4 C 2.797668 2.436136 1.411847 0.000000 5 C 2.426109 2.810012 2.432042 1.397626 0.000000 6 C 1.399118 2.425720 2.796142 2.418505 1.398522 7 H 4.503573 3.290984 2.168749 2.841919 4.185839 8 H 1.089567 2.156325 3.405018 3.887056 3.411622 9 H 2.159212 1.088092 2.163370 3.424259 3.898046 10 C 3.785122 2.520016 1.479989 2.473454 3.761895 11 C 4.292262 3.782952 2.487649 1.503961 2.545596 12 H 3.412316 3.899248 3.421911 2.161566 1.089256 13 H 2.159077 3.410276 3.884818 3.404631 2.157928 14 H 4.865404 4.616033 3.441660 2.197831 2.707788 15 O 4.828306 4.151733 2.884745 2.383927 3.460675 16 S 4.705404 3.691693 2.632740 2.999270 4.210761 17 O 6.048151 4.907075 3.842628 4.270315 5.565648 18 H 4.882714 4.208365 2.858349 2.187446 3.309080 19 H 4.070230 2.684683 2.180079 3.432747 4.602839 6 7 8 9 10 6 C 0.000000 7 H 4.860160 0.000000 8 H 2.159453 5.415618 0.000000 9 H 3.411684 3.533364 2.484526 0.000000 10 C 4.268485 1.105736 4.666747 2.755269 0.000000 11 C 3.812243 2.803279 5.379884 4.648116 2.781661 12 H 2.160049 4.939174 4.309262 4.987259 4.632037 13 H 1.088841 5.937152 2.484465 4.308050 5.355658 14 H 4.089319 3.888557 5.934378 5.566412 3.879506 15 O 4.550525 2.975110 5.861379 4.855049 2.707075 16 S 4.919191 2.473850 5.607034 4.043205 1.849407 17 O 6.327188 2.849466 6.921730 5.072200 2.642801 18 H 4.525779 2.393562 5.960767 4.957124 2.811311 19 H 4.851314 1.748746 4.763627 2.461252 1.102566 11 12 13 14 15 11 C 0.000000 12 H 2.779407 0.000000 13 H 4.693275 2.484934 0.000000 14 H 1.108202 2.489124 4.782043 0.000000 15 O 1.435034 3.773113 5.451510 1.996439 0.000000 16 S 2.720877 4.860420 5.922971 3.587047 1.703281 17 O 3.696474 6.162051 7.350432 4.517291 2.622525 18 H 1.105912 3.551155 5.436825 1.802836 2.083374 19 H 3.881885 5.557352 5.921006 4.975650 3.687765 16 17 18 19 16 S 0.000000 17 O 1.457262 0.000000 18 H 3.093621 3.726446 0.000000 19 H 2.448998 2.939852 3.873200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299321 0.7325100 0.6033820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0490744942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.738790551101E-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=3.88D-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 0.001345558 0.000170834 0.001420699 2 6 0.000759873 -0.000148616 -0.000414724 3 6 0.000123245 -0.000494160 -0.001429649 4 6 -0.000348600 -0.000379478 -0.001501802 5 6 -0.000054082 -0.000104440 -0.000381712 6 6 0.000946389 0.000276055 0.001505917 7 1 0.000076624 -0.000159456 -0.000071030 8 1 0.000153958 0.000052194 0.000247281 9 1 0.000079115 -0.000015926 -0.000056141 10 6 0.000295583 -0.001009591 -0.001193544 11 6 -0.000184195 -0.000240759 -0.000946756 12 1 -0.000036069 -0.000006741 -0.000051419 13 1 0.000090821 0.000044350 0.000268096 14 1 -0.000016989 -0.000033908 -0.000113501 15 8 -0.001828310 0.000091741 0.000798158 16 16 -0.001162930 -0.000750254 0.000198112 17 8 -0.000377123 0.002784606 0.001946735 18 1 0.000089048 0.000006838 -0.000061843 19 1 0.000048083 -0.000083288 -0.000162877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784606 RMS 0.000775533 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 = 0.007339221 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 = 6.45439 # 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 2.834862 -1.112173 -0.349493 2 6 0 1.607245 -1.556824 0.147181 3 6 0 0.618181 -0.624222 0.484125 4 6 0 0.876489 0.757848 0.355556 5 6 0 2.121921 1.193812 -0.104792 6 6 0 3.092867 0.257220 -0.473644 7 1 0 -1.067990 -0.687724 1.845224 8 1 0 3.593588 -1.836413 -0.644395 9 1 0 1.414657 -2.622404 0.254045 10 6 0 -0.758329 -1.034201 0.841647 11 6 0 -0.275134 1.697599 0.585159 12 1 0 2.328321 2.258958 -0.201869 13 1 0 4.050950 0.595730 -0.864894 14 1 0 -0.055413 2.747370 0.305575 15 8 0 -1.337633 1.348727 -0.312658 16 16 0 -1.808501 -0.280244 -0.478989 17 8 0 -3.186353 -0.472938 -0.044913 18 1 0 -0.649851 1.672739 1.625606 19 1 0 -0.917245 -2.125174 0.860537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417993 1.400545 0.000000 4 C 2.798088 2.436212 1.411867 0.000000 5 C 2.426052 2.809693 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796128 2.418787 1.398568 7 H 4.497687 3.285661 2.167901 2.844256 4.185483 8 H 1.089567 2.156460 3.405292 3.887508 3.411633 9 H 2.159175 1.088105 2.163341 3.424329 3.897754 10 C 3.786280 2.520190 1.480096 2.473935 3.762396 11 C 4.294236 3.785029 2.489793 1.504023 2.544741 12 H 3.412170 3.898971 3.421680 2.161451 1.089294 13 H 2.159037 3.410202 3.884847 3.404846 2.157918 14 H 4.866094 4.616883 3.442854 2.197530 2.706053 15 O 4.844285 4.162450 2.890086 2.387045 3.469254 16 S 4.719077 3.699874 2.633380 2.997210 4.214389 17 O 6.062707 4.918363 3.844119 4.264024 5.564118 18 H 4.878522 4.208361 2.861278 2.186268 3.302479 19 H 4.070460 2.684204 2.179926 3.432827 4.602614 6 7 8 9 10 6 C 0.000000 7 H 4.856212 0.000000 8 H 2.159439 5.408142 0.000000 9 H 3.411474 3.526808 2.484496 0.000000 10 C 4.269598 1.105940 4.668088 2.754911 0.000000 11 C 3.813028 2.811788 5.382198 4.650533 2.786035 12 H 2.159942 4.940492 4.309152 4.987017 4.632627 13 H 1.088847 5.932583 2.484576 4.307952 5.357063 14 H 4.088972 3.898167 5.935378 5.567606 3.883522 15 O 4.565812 2.979311 5.879805 4.864785 2.710416 16 S 4.930750 2.473128 5.624196 4.051147 1.848077 17 O 6.336051 2.847142 6.941617 5.087128 2.645053 18 H 4.518681 2.407252 5.955991 4.958995 2.820263 19 H 4.851478 1.748884 4.764013 2.460251 1.102649 11 12 13 14 15 11 C 0.000000 12 H 2.777142 0.000000 13 H 4.693801 2.484629 0.000000 14 H 1.108362 2.485605 4.781398 0.000000 15 O 1.434117 3.778891 5.468894 1.995621 0.000000 16 S 2.719465 4.861855 5.937121 3.585430 1.703798 17 O 3.685569 6.156259 7.361588 4.505110 2.609198 18 H 1.106146 3.542997 5.427713 1.802962 2.082041 19 H 3.886095 5.557250 5.921435 4.979200 3.690678 16 17 18 19 16 S 0.000000 17 O 1.457405 0.000000 18 H 3.096116 3.718657 0.000000 19 H 2.447945 2.949335 3.883423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397709 0.7305777 0.6014558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9863644163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.742910977162E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=8.88D-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 0.001236175 0.000180615 0.001307730 2 6 0.000748985 -0.000098152 -0.000316806 3 6 0.000144341 -0.000433812 -0.001288380 4 6 -0.000199236 -0.000338396 -0.001266658 5 6 0.000047954 -0.000085603 -0.000292667 6 6 0.000883008 0.000276954 0.001322091 7 1 0.000067926 -0.000147254 -0.000077661 8 1 0.000134164 0.000052306 0.000226748 9 1 0.000078503 -0.000011069 -0.000043404 10 6 0.000238708 -0.000855517 -0.001202209 11 6 -0.000084055 -0.000256301 -0.000813078 12 1 -0.000024231 -0.000005893 -0.000039938 13 1 0.000078382 0.000041729 0.000231098 14 1 -0.000010273 -0.000031263 -0.000093062 15 8 -0.001306930 -0.000004147 0.000493266 16 16 -0.001653401 -0.000360482 0.000203675 17 8 -0.000494119 0.002146306 0.001871720 18 1 0.000074445 -0.000003480 -0.000056182 19 1 0.000039655 -0.000066541 -0.000166283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146306 RMS 0.000684106 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 = 0.008115480 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 = 6.72326 # 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 2.845380 -1.110493 -0.338635 2 6 0 1.613366 -1.557784 0.144847 3 6 0 0.619241 -0.627555 0.473458 4 6 0 0.875004 0.755023 0.345442 5 6 0 2.122446 1.193535 -0.106848 6 6 0 3.100507 0.259354 -0.462819 7 1 0 -1.061901 -0.702077 1.838631 8 1 0 3.609687 -1.833046 -0.623070 9 1 0 1.422396 -2.623823 0.250131 10 6 0 -0.756344 -1.041142 0.831039 11 6 0 -0.275437 1.695365 0.578547 12 1 0 2.326183 2.259097 -0.205317 13 1 0 4.061906 0.600177 -0.843778 14 1 0 -0.055921 2.744708 0.296670 15 8 0 -1.344961 1.348480 -0.310445 16 16 0 -1.814219 -0.280893 -0.478439 17 8 0 -3.190219 -0.460660 -0.032587 18 1 0 -0.643208 1.672120 1.621713 19 1 0 -0.913405 -2.132575 0.843245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418350 1.400569 0.000000 4 C 2.798301 2.436081 1.411852 0.000000 5 C 2.425882 2.809318 2.431615 1.397487 0.000000 6 C 1.398925 2.425456 2.796409 2.419057 1.398575 7 H 4.491563 3.279968 2.166908 2.846816 4.185487 8 H 1.089565 2.156563 3.405635 3.887751 3.411534 9 H 2.159096 1.088115 2.163336 3.424226 3.897400 10 C 3.787527 2.520575 1.480254 2.474533 3.763090 11 C 4.295760 3.786640 2.491475 1.504026 2.543903 12 H 3.411961 3.898628 3.421571 2.161363 1.089324 13 H 2.159050 3.410209 3.885148 3.405079 2.157925 14 H 4.866594 4.617467 3.443727 2.197236 2.704487 15 O 4.858631 4.171972 2.894357 2.389691 3.476833 16 S 4.734938 3.710427 2.635907 2.997302 4.220112 17 O 6.078190 4.930475 3.846546 4.259909 5.564736 18 H 4.874027 4.207794 2.863698 2.185155 3.296333 19 H 4.070621 2.683788 2.179641 3.432848 4.602400 6 7 8 9 10 6 C 0.000000 7 H 4.852491 0.000000 8 H 2.159417 5.400259 0.000000 9 H 3.411314 3.519684 2.484360 0.000000 10 C 4.270908 1.106152 4.669450 2.754858 0.000000 11 C 3.813603 2.820295 5.384028 4.652514 2.789892 12 H 2.159829 4.942205 4.309007 4.986700 4.633312 13 H 1.088842 5.928287 2.484711 4.307879 5.358588 14 H 4.088624 3.907681 5.936197 5.568547 3.887005 15 O 4.579476 2.983862 5.896471 4.873572 2.712886 16 S 4.944354 2.472285 5.643478 4.061504 1.847109 17 O 6.346396 2.844200 6.962099 5.102492 2.646991 18 H 4.511827 2.420572 5.950828 4.960150 2.828384 19 H 4.851662 1.749049 4.764258 2.459487 1.102744 11 12 13 14 15 11 C 0.000000 12 H 2.775006 0.000000 13 H 4.694144 2.484428 0.000000 14 H 1.108496 2.482383 4.780808 0.000000 15 O 1.433358 3.783856 5.484396 1.994910 0.000000 16 S 2.718578 4.865087 5.953032 3.584225 1.703902 17 O 3.676667 6.152853 7.374057 4.495177 2.599071 18 H 1.106341 3.535514 5.419022 1.803078 2.080969 19 H 3.889755 5.557086 5.921799 4.982160 3.692558 16 17 18 19 16 S 0.000000 17 O 1.457558 0.000000 18 H 3.097767 3.711161 0.000000 19 H 2.446843 2.957408 3.892907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499467 0.7282966 0.5993172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9094209102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.746560667095E-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=1.82D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-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 0.001113030 0.000176703 0.001193853 2 6 0.000705941 -0.000060708 -0.000249085 3 6 0.000150558 -0.000374475 -0.001165783 4 6 -0.000097514 -0.000293798 -0.001069987 5 6 0.000117524 -0.000068819 -0.000199510 6 6 0.000811291 0.000263570 0.001176730 7 1 0.000059482 -0.000138704 -0.000083462 8 1 0.000115311 0.000050327 0.000205771 9 1 0.000073867 -0.000007344 -0.000034508 10 6 0.000192062 -0.000737451 -0.001198767 11 6 -0.000022646 -0.000252275 -0.000709497 12 1 -0.000014231 -0.000004707 -0.000027383 13 1 0.000068465 0.000038113 0.000201206 14 1 -0.000005579 -0.000027448 -0.000076802 15 8 -0.000915802 -0.000055912 0.000225651 16 16 -0.001920446 -0.000084292 0.000186899 17 8 -0.000524563 0.001639575 0.001843691 18 1 0.000059782 -0.000010130 -0.000050594 19 1 0.000033468 -0.000052226 -0.000168422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920446 RMS 0.000620567 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 = 0.008704077 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 = 6.99221 # 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 2.855831 -1.108698 -0.327711 2 6 0 1.619645 -1.558553 0.142772 3 6 0 0.620412 -0.630691 0.462759 4 6 0 0.874138 0.752326 0.335977 5 6 0 2.123594 1.193356 -0.108256 6 6 0 3.108251 0.261580 -0.452060 7 1 0 -1.056149 -0.716983 1.831144 8 1 0 3.625432 -1.829612 -0.601822 9 1 0 1.430304 -2.625037 0.246582 10 6 0 -0.754528 -1.047817 0.819399 11 6 0 -0.275379 1.692995 0.572078 12 1 0 2.324862 2.259319 -0.207717 13 1 0 4.072667 0.604616 -0.823249 14 1 0 -0.056106 2.742056 0.288529 15 8 0 -1.350603 1.347927 -0.309739 16 16 0 -1.821234 -0.280791 -0.477925 17 8 0 -3.194442 -0.450248 -0.019056 18 1 0 -0.637371 1.670803 1.617452 19 1 0 -0.909794 -2.139679 0.824023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418766 1.400637 0.000000 4 C 2.798392 2.435831 1.411803 0.000000 5 C 2.425652 2.808912 2.431618 1.397495 0.000000 6 C 1.398872 2.425420 2.796853 2.419317 1.398556 7 H 4.485273 3.273944 2.165820 2.849631 4.185860 8 H 1.089559 2.156635 3.406008 3.887864 3.411372 9 H 2.158986 1.088124 2.163348 3.424018 3.897011 10 C 3.788702 2.520986 1.480421 2.475230 3.763906 11 C 4.296927 3.787873 2.492772 1.503992 2.543140 12 H 3.411725 3.898246 3.421527 2.161303 1.089347 13 H 2.159096 3.410252 3.885597 3.405321 2.157943 14 H 4.866974 4.617860 3.444337 2.196960 2.703147 15 O 4.871285 4.180283 2.897686 2.391895 3.483465 16 S 4.752151 3.722578 2.639878 2.999133 4.227462 17 O 6.093818 4.942667 3.849392 4.257414 5.566947 18 H 4.869471 4.206845 2.865696 2.184134 3.290737 19 H 4.070545 2.683257 2.179239 3.432826 4.602142 6 7 8 9 10 6 C 0.000000 7 H 4.849003 0.000000 8 H 2.159396 5.392074 0.000000 9 H 3.411183 3.511974 2.484165 0.000000 10 C 4.272259 1.106370 4.670666 2.754857 0.000000 11 C 3.814021 2.828930 5.385455 4.654107 2.793350 12 H 2.159714 4.944346 4.308847 4.986337 4.634087 13 H 1.088831 5.924287 2.484857 4.307816 5.360097 14 H 4.088324 3.917231 5.936884 5.569279 3.890084 15 O 4.591490 2.988969 5.911259 4.881330 2.714746 16 S 4.959301 2.471319 5.663954 4.073439 1.846412 17 O 6.357526 2.840191 6.982331 5.117475 2.648258 18 H 4.505383 2.433631 5.945551 4.960728 2.835756 19 H 4.851713 1.749221 4.764184 2.458673 1.102855 11 12 13 14 15 11 C 0.000000 12 H 2.773094 0.000000 13 H 4.694359 2.484300 0.000000 14 H 1.108607 2.479577 4.780321 0.000000 15 O 1.432753 3.788150 5.498005 1.994303 0.000000 16 S 2.718089 4.869834 5.970031 3.583397 1.703673 17 O 3.669313 6.151427 7.387174 4.487156 2.591847 18 H 1.106498 3.528798 5.410937 1.803188 2.080148 19 H 3.892987 5.556857 5.921957 4.984664 3.693660 16 17 18 19 16 S 0.000000 17 O 1.457729 0.000000 18 H 3.098525 3.703461 0.000000 19 H 2.445660 2.963878 3.901733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601443 0.7258273 0.5970743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8244042048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.749855783039E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-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=1.97D-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 0.000988339 0.000166294 0.001080789 2 6 0.000645775 -0.000034723 -0.000208608 3 6 0.000147321 -0.000320878 -0.001056861 4 6 -0.000032939 -0.000251663 -0.000906604 5 6 0.000159003 -0.000053977 -0.000110275 6 6 0.000737978 0.000244479 0.001064987 7 1 0.000051690 -0.000131653 -0.000087642 8 1 0.000098637 0.000046845 0.000184652 9 1 0.000067124 -0.000004700 -0.000029462 10 6 0.000155128 -0.000646571 -0.001178951 11 6 0.000008332 -0.000238237 -0.000632205 12 1 -0.000006636 -0.000003357 -0.000015273 13 1 0.000060288 0.000034282 0.000178120 14 1 -0.000002690 -0.000023574 -0.000064411 15 8 -0.000632138 -0.000085687 0.000000195 16 16 -0.002027030 0.000094146 0.000160234 17 8 -0.000493056 0.001263060 0.001835113 18 1 0.000045896 -0.000013969 -0.000045901 19 1 0.000028980 -0.000040116 -0.000167897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027030 RMS 0.000573415 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 = 0.009190426 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 7.26126 # 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 2.865957 -1.106857 -0.316960 2 6 0 1.625841 -1.559164 0.140805 3 6 0 0.621627 -0.633598 0.452159 4 6 0 0.873716 0.749809 0.327218 5 6 0 2.125214 1.193273 -0.108911 6 6 0 3.115919 0.263838 -0.441338 7 1 0 -1.050826 -0.732324 1.822924 8 1 0 3.640487 -1.826189 -0.581128 9 1 0 1.438039 -2.626073 0.243129 10 6 0 -0.752872 -1.054246 0.806983 11 6 0 -0.275148 1.690586 0.565706 12 1 0 2.324278 2.259619 -0.208893 13 1 0 4.083112 0.608972 -0.803197 14 1 0 -0.056106 2.739486 0.281038 15 8 0 -1.354801 1.347141 -0.310552 16 16 0 -1.829104 -0.280134 -0.477485 17 8 0 -3.198647 -0.441402 -0.004333 18 1 0 -0.632553 1.668981 1.612803 19 1 0 -0.906381 -2.146486 0.803295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419201 1.400735 0.000000 4 C 2.798428 2.435529 1.411728 0.000000 5 C 2.425404 2.808495 2.431672 1.397539 0.000000 6 C 1.398841 2.425399 2.797360 2.419571 1.398518 7 H 4.478902 3.267680 2.164681 2.852668 4.186542 8 H 1.089550 2.156684 3.406386 3.887915 3.411186 9 H 2.158857 1.088133 2.163371 3.423757 3.896607 10 C 3.789715 2.521312 1.480572 2.476000 3.764782 11 C 4.297828 3.788822 2.493778 1.503936 2.542472 12 H 3.411488 3.897846 3.421508 2.161266 1.089365 13 H 2.159158 3.410299 3.886101 3.405569 2.157964 14 H 4.867279 4.618117 3.444750 2.196706 2.702034 15 O 4.882309 4.187429 2.900228 2.393709 3.489246 16 S 4.769993 3.735619 2.644855 3.002260 4.235965 17 O 6.109009 4.954407 3.852249 4.255943 5.570152 18 H 4.865062 4.205716 2.867391 2.183220 3.285707 19 H 4.070175 2.682534 2.178746 3.432771 4.601812 6 7 8 9 10 6 C 0.000000 7 H 4.845718 0.000000 8 H 2.159381 5.383718 0.000000 9 H 3.411065 3.503781 2.483947 0.000000 10 C 4.273546 1.106592 4.671654 2.754753 0.000000 11 C 3.814326 2.837739 5.386569 4.655384 2.796522 12 H 2.159598 4.946850 4.308687 4.985953 4.634928 13 H 1.088817 5.920550 2.485003 4.307752 5.361504 14 H 4.088080 3.926875 5.937467 5.569841 3.892879 15 O 4.601954 2.994711 5.924199 4.888041 2.716221 16 S 4.974984 2.470238 5.684844 4.086188 1.845909 17 O 6.368837 2.834897 7.001720 5.131558 2.648703 18 H 4.499440 2.446501 5.940405 4.960932 2.842497 19 H 4.851564 1.749390 4.763740 2.457660 1.102981 11 12 13 14 15 11 C 0.000000 12 H 2.771429 0.000000 13 H 4.694488 2.484216 0.000000 14 H 1.108697 2.477203 4.779936 0.000000 15 O 1.432283 3.791909 5.509854 1.993794 0.000000 16 S 2.717860 4.875764 5.987562 3.582874 1.703189 17 O 3.662945 6.151428 7.400371 4.480520 2.586972 18 H 1.106624 3.522823 5.403533 1.803294 2.079548 19 H 3.895898 5.556567 5.921858 4.986827 3.694207 16 17 18 19 16 S 0.000000 17 O 1.457919 0.000000 18 H 3.098401 3.695090 0.000000 19 H 2.444398 2.968848 3.909997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701580 0.7233015 0.5948179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7369657729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.752873995712E-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=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869908 0.000154471 0.000971312 2 6 0.000579782 -0.000017270 -0.000189435 3 6 0.000138275 -0.000274892 -0.000959867 4 6 0.000005642 -0.000214740 -0.000770841 5 6 0.000179390 -0.000040627 -0.000028984 6 6 0.000667020 0.000225390 0.000978784 7 1 0.000044895 -0.000125089 -0.000089881 8 1 0.000084433 0.000042649 0.000164123 9 1 0.000059743 -0.000002903 -0.000027505 10 6 0.000126275 -0.000575824 -0.001143419 11 6 0.000018853 -0.000220291 -0.000575100 12 1 -0.000001305 -0.000002025 -0.000004225 13 1 0.000053158 0.000030726 0.000160544 14 1 -0.000001189 -0.000020186 -0.000055207 15 8 -0.000427354 -0.000107008 -0.000184782 16 16 -0.002030895 0.000195185 0.000135721 17 8 -0.000425713 0.000998391 0.001825744 18 1 0.000033372 -0.000015811 -0.000042410 19 1 0.000025711 -0.000030144 -0.000164573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030895 RMS 0.000535202 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 = 0.009670742 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 = 7.53038 # 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 2.875607 -1.104999 -0.306553 2 6 0 1.631802 -1.559647 0.138797 3 6 0 0.622836 -0.636280 0.441735 4 6 0 0.873588 0.747485 0.319167 5 6 0 2.127162 1.193287 -0.108765 6 6 0 3.123393 0.266108 -0.430609 7 1 0 -1.045943 -0.747976 1.814148 8 1 0 3.654676 -1.822805 -0.561312 9 1 0 1.445395 -2.626962 0.239504 10 6 0 -0.751356 -1.060465 0.794042 11 6 0 -0.274893 1.688191 0.559375 12 1 0 2.324304 2.260001 -0.208765 13 1 0 4.093179 0.613237 -0.783465 14 1 0 -0.056035 2.737025 0.274040 15 8 0 -1.357792 1.346139 -0.312827 16 16 0 -1.837480 -0.279120 -0.477118 17 8 0 -3.202580 -0.433716 0.011485 18 1 0 -0.628856 1.666824 1.607749 19 1 0 -0.903127 -2.153020 0.781493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419630 1.400854 0.000000 4 C 2.798447 2.435217 1.411632 0.000000 5 C 2.425161 2.808079 2.431740 1.397610 0.000000 6 C 1.398829 2.425376 2.797870 2.419817 1.398471 7 H 4.472515 3.261278 2.163520 2.855866 4.187444 8 H 1.089539 2.156715 3.406758 3.887941 3.410998 9 H 2.158717 1.088141 2.163403 3.423478 3.896203 10 C 3.790535 2.521502 1.480694 2.476818 3.765676 11 C 4.298533 3.789568 2.494578 1.503873 2.541891 12 H 3.411264 3.897444 3.421489 2.161248 1.089378 13 H 2.159227 3.410333 3.886604 3.405817 2.157986 14 H 4.867521 4.618276 3.445021 2.196475 2.701114 15 O 4.891808 4.193474 2.902108 2.395174 3.494268 16 S 4.787939 3.749002 2.650473 3.006306 4.245239 17 O 6.123409 4.965399 3.854861 4.255003 5.573845 18 H 4.860948 4.204582 2.868904 2.182421 3.281203 19 H 4.069524 2.681608 2.178187 3.432694 4.601411 6 7 8 9 10 6 C 0.000000 7 H 4.842589 0.000000 8 H 2.159376 5.375303 0.000000 9 H 3.410951 3.495262 2.483726 0.000000 10 C 4.274722 1.106819 4.672394 2.754476 0.000000 11 C 3.814543 2.846732 5.387443 4.656420 2.799499 12 H 2.159483 4.949613 4.308536 4.985562 4.635816 13 H 1.088802 5.917016 2.485144 4.307681 5.362772 14 H 4.087876 3.936633 5.937949 5.570264 3.895484 15 O 4.611004 3.001098 5.935384 4.893716 2.717473 16 S 4.990962 2.469061 5.705596 4.099168 1.845539 17 O 6.379902 2.828328 7.019945 5.144511 2.648341 18 H 4.494028 2.459232 5.935569 4.960968 2.848724 19 H 4.851211 1.749549 4.762955 2.456406 1.103118 11 12 13 14 15 11 C 0.000000 12 H 2.769987 0.000000 13 H 4.694550 2.484156 0.000000 14 H 1.108768 2.475210 4.779621 0.000000 15 O 1.431924 3.795234 5.520121 1.993376 0.000000 16 S 2.717776 4.882580 6.005237 3.582585 1.702515 17 O 3.657052 6.152322 7.413243 4.474737 2.583854 18 H 1.106723 3.517490 5.396811 1.803395 2.079134 19 H 3.898579 5.556229 5.921516 4.988748 3.694370 16 17 18 19 16 S 0.000000 17 O 1.458126 0.000000 18 H 3.097441 3.685700 0.000000 19 H 2.443076 2.972609 3.917796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798794 0.7208097 0.5926123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6513336415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.755665771668E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=8.73D-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 0.000761731 0.000143843 0.000867601 2 6 0.000515108 -0.000005545 -0.000185058 3 6 0.000126184 -0.000236394 -0.000873544 4 6 0.000027409 -0.000183624 -0.000657195 5 6 0.000185485 -0.000028471 0.000042822 6 6 0.000600614 0.000208918 0.000910412 7 1 0.000039223 -0.000118657 -0.000090323 8 1 0.000072507 0.000038361 0.000144775 9 1 0.000052620 -0.000001660 -0.000027688 10 6 0.000103753 -0.000519738 -0.001095507 11 6 0.000017234 -0.000202004 -0.000532175 12 1 0.000002186 -0.000000828 0.000005567 13 1 0.000046698 0.000027642 0.000146997 14 1 -0.000000645 -0.000017435 -0.000048428 15 8 -0.000277316 -0.000126617 -0.000334141 16 16 -0.001975175 0.000239746 0.000119748 17 8 -0.000343340 0.000820939 0.001805137 18 1 0.000022438 -0.000016351 -0.000040030 19 1 0.000023285 -0.000022126 -0.000158969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975175 RMS 0.000502086 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 = 0.010204798 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 = 7.79956 # 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 2.884714 -1.103127 -0.296603 2 6 0 1.637448 -1.560023 0.136623 3 6 0 0.624006 -0.638760 0.431527 4 6 0 0.873642 0.745345 0.311802 5 6 0 2.129324 1.193401 -0.107807 6 6 0 3.130609 0.268396 -0.419833 7 1 0 -1.041460 -0.763832 1.804980 8 1 0 3.667936 -1.819457 -0.542576 9 1 0 1.452275 -2.627734 0.235486 10 6 0 -0.749957 -1.066514 0.780790 11 6 0 -0.274713 1.685835 0.553035 12 1 0 2.324804 2.260478 -0.207311 13 1 0 4.102842 0.617439 -0.763910 14 1 0 -0.055983 2.734669 0.267386 15 8 0 -1.359771 1.344902 -0.316478 16 16 0 -1.846118 -0.277922 -0.476800 17 8 0 -3.206093 -0.426790 0.028251 18 1 0 -0.626311 1.664463 1.602284 19 1 0 -0.899992 -2.159309 0.759000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420044 1.400986 0.000000 4 C 2.798467 2.434915 1.411523 0.000000 5 C 2.424933 2.807674 2.431805 1.397699 0.000000 6 C 1.398830 2.425343 2.798357 2.420055 1.398415 7 H 4.466164 3.254825 2.162358 2.859163 4.188482 8 H 1.089527 2.156733 3.407116 3.887963 3.410816 9 H 2.158570 1.088149 2.163442 3.423200 3.895807 10 C 3.791167 2.521548 1.480788 2.477672 3.766574 11 C 4.299090 3.790166 2.495236 1.503807 2.541377 12 H 3.411057 3.897047 3.421462 2.161244 1.089388 13 H 2.159297 3.410348 3.887083 3.406061 2.158003 14 H 4.867696 4.618354 3.445192 2.196266 2.700341 15 O 4.899887 4.198477 2.903411 2.396318 3.498611 16 S 4.805643 3.762354 2.656459 3.010990 4.255007 17 O 6.136847 4.975526 3.857100 4.254238 5.577652 18 H 4.857224 4.203580 2.870331 2.181738 3.277169 19 H 4.068638 2.680503 2.177585 3.432605 4.600953 6 7 8 9 10 6 C 0.000000 7 H 4.839571 0.000000 8 H 2.159379 5.366915 0.000000 9 H 3.410837 3.486568 2.483514 0.000000 10 C 4.275777 1.107048 4.672901 2.754013 0.000000 11 C 3.814685 2.855895 5.388128 4.657274 2.802349 12 H 2.159370 4.952524 4.308396 4.985176 4.636742 13 H 1.088788 5.913625 2.485276 4.307603 5.363903 14 H 4.087681 3.946501 5.938323 5.570568 3.897971 15 O 4.618772 3.008099 5.944925 4.898377 2.718602 16 S 5.006947 2.467813 5.725858 4.111978 1.845259 17 O 6.390450 2.820638 7.036878 5.156307 2.647295 18 H 4.489144 2.471852 5.931163 4.961009 2.854537 19 H 4.850684 1.749698 4.761887 2.454923 1.103261 11 12 13 14 15 11 C 0.000000 12 H 2.768723 0.000000 13 H 4.694550 2.484109 0.000000 14 H 1.108824 2.473527 4.779337 0.000000 15 O 1.431656 3.798195 5.528973 1.993041 0.000000 16 S 2.717759 4.890060 6.022809 3.582471 1.701703 17 O 3.651243 6.153675 7.425528 4.469363 2.581983 18 H 1.106798 3.512684 5.390735 1.803488 2.078877 19 H 3.901093 5.555859 5.920974 4.990496 3.694257 16 17 18 19 16 S 0.000000 17 O 1.458345 0.000000 18 H 3.095703 3.675078 0.000000 19 H 2.441715 2.975520 3.925208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892641 0.7184057 0.5904973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5702377717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.758265128262E-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=9.05D-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 0.000665338 0.000135359 0.000771015 2 6 0.000455390 0.000002558 -0.000189734 3 6 0.000113013 -0.000204497 -0.000796638 4 6 0.000038905 -0.000157790 -0.000561157 5 6 0.000182453 -0.000017373 0.000104941 6 6 0.000539777 0.000195465 0.000853961 7 1 0.000034614 -0.000112288 -0.000089331 8 1 0.000062530 0.000034337 0.000126934 9 1 0.000046192 -0.000000735 -0.000029154 10 6 0.000086031 -0.000474263 -0.001039373 11 6 0.000009171 -0.000185157 -0.000498716 12 1 0.000004286 0.000000165 0.000014075 13 1 0.000040772 0.000025037 0.000136230 14 1 -0.000000719 -0.000015283 -0.000043392 15 8 -0.000164897 -0.000146942 -0.000453257 16 16 -0.001888196 0.000246317 0.000113532 17 8 -0.000259178 0.000706972 0.001770372 18 1 0.000013093 -0.000016112 -0.000038509 19 1 0.000021426 -0.000015770 -0.000151798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888196 RMS 0.000472351 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 = 0.010804842 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.06876 # 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 2.893257 -1.101236 -0.287179 2 6 0 1.642745 -1.560309 0.134196 3 6 0 0.625117 -0.641064 0.421558 4 6 0 0.873802 0.743370 0.305092 5 6 0 2.131610 1.193619 -0.106049 6 6 0 3.137529 0.270714 -0.408987 7 1 0 -1.037321 -0.779801 1.795557 8 1 0 3.680270 -1.816132 -0.525032 9 1 0 1.458652 -2.628410 0.230915 10 6 0 -0.748656 -1.072430 0.767399 11 6 0 -0.274672 1.683525 0.546651 12 1 0 2.325660 2.261058 -0.204546 13 1 0 4.112093 0.621614 -0.744434 14 1 0 -0.056009 2.732404 0.260952 15 8 0 -1.360888 1.343398 -0.321407 16 16 0 -1.854857 -0.276675 -0.476494 17 8 0 -3.209115 -0.420284 0.045803 18 1 0 -0.624903 1.661995 1.596413 19 1 0 -0.896939 -2.165380 0.736121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420439 1.401126 0.000000 4 C 2.798491 2.434629 1.411406 0.000000 5 C 2.424721 2.807281 2.431862 1.397799 0.000000 6 C 1.398841 2.425299 2.798814 2.420283 1.398355 7 H 4.459882 3.248394 2.161208 2.862504 4.189584 8 H 1.089514 2.156742 3.407459 3.887984 3.410644 9 H 2.158419 1.088156 2.163485 3.422931 3.895423 10 C 3.791635 2.521463 1.480857 2.478554 3.767470 11 C 4.299528 3.790656 2.495794 1.503741 2.540910 12 H 3.410868 3.896661 3.421427 2.161249 1.089396 13 H 2.159365 3.410346 3.887530 3.406296 2.158016 14 H 4.867794 4.618357 3.445289 2.196077 2.699672 15 O 4.906645 4.202488 2.904188 2.397160 3.502336 16 S 4.822896 3.775431 2.662621 3.016115 4.265081 17 O 6.149270 4.984779 3.858921 4.253415 5.581316 18 H 4.853948 4.202803 2.871744 2.181169 3.273548 19 H 4.067570 2.679257 2.176957 3.432512 4.600460 6 7 8 9 10 6 C 0.000000 7 H 4.836628 0.000000 8 H 2.159389 5.358617 0.000000 9 H 3.410722 3.477835 2.483312 0.000000 10 C 4.276723 1.107279 4.673207 2.753380 0.000000 11 C 3.814760 2.865201 5.388662 4.657992 2.805117 12 H 2.159258 4.955489 4.308267 4.984800 4.637698 13 H 1.088774 5.910328 2.485400 4.307518 5.364915 14 H 4.087472 3.956460 5.938581 5.570766 3.900386 15 O 4.625374 3.015660 5.952930 4.902054 2.719661 16 S 5.022759 2.466519 5.745426 4.124370 1.845041 17 O 6.400329 2.812042 7.052508 5.167024 2.645723 18 H 4.484772 2.484374 5.927260 4.961185 2.860010 19 H 4.850027 1.749840 4.760601 2.453251 1.103406 11 12 13 14 15 11 C 0.000000 12 H 2.767592 0.000000 13 H 4.694493 2.484069 0.000000 14 H 1.108867 2.472085 4.779049 0.000000 15 O 1.431460 3.800841 5.536555 1.992784 0.000000 16 S 2.717755 4.898037 6.040132 3.582490 1.700792 17 O 3.645246 6.155161 7.437077 4.464057 2.580961 18 H 1.106853 3.508297 5.385265 1.803572 2.078752 19 H 3.903484 5.555480 5.920285 4.992118 3.693933 16 17 18 19 16 S 0.000000 17 O 1.458572 0.000000 18 H 3.093246 3.663118 0.000000 19 H 2.440338 2.977928 3.932290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2983009 0.7161178 0.5884954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4952409445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.760696772063E-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=9.58D-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 0.000580614 0.000128875 0.000682308 2 6 0.000402220 0.000008328 -0.000199054 3 6 0.000099929 -0.000177903 -0.000727950 4 6 0.000044090 -0.000136538 -0.000479311 5 6 0.000174025 -0.000007417 0.000157652 6 6 0.000484683 0.000184648 0.000805400 7 1 0.000030898 -0.000106039 -0.000087298 8 1 0.000054196 0.000030720 0.000110740 9 1 0.000040614 0.000000044 -0.000031222 10 6 0.000071863 -0.000436514 -0.000978942 11 6 -0.000001806 -0.000170402 -0.000471464 12 1 0.000005383 0.000000931 0.000021359 13 1 0.000035332 0.000022826 0.000127333 14 1 -0.000001157 -0.000013634 -0.000039581 15 8 -0.000079015 -0.000168083 -0.000546712 16 16 -0.001786963 0.000229549 0.000115302 17 8 -0.000180078 0.000636831 0.001722784 18 1 0.000005226 -0.000015449 -0.000037605 19 1 0.000019947 -0.000010771 -0.000143739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786963 RMS 0.000445269 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 = 0.011455757 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 = 8.33799 # 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 2.901243 -1.099317 -0.278322 2 6 0 1.647690 -1.560515 0.131461 3 6 0 0.626160 -0.643220 0.411839 4 6 0 0.874016 0.741540 0.299003 5 6 0 2.133956 1.193942 -0.103519 6 6 0 3.144138 0.273079 -0.398065 7 1 0 -1.033465 -0.795815 1.785991 8 1 0 3.691712 -1.812813 -0.508739 9 1 0 1.464538 -2.629007 0.225699 10 6 0 -0.747439 -1.078240 0.754001 11 6 0 -0.274807 1.681258 0.540205 12 1 0 2.326771 2.261749 -0.200511 13 1 0 4.120929 0.625793 -0.724981 14 1 0 -0.056158 2.730211 0.254647 15 8 0 -1.361263 1.341599 -0.327509 16 16 0 -1.863590 -0.275476 -0.476167 17 8 0 -3.211618 -0.413936 0.063983 18 1 0 -0.624586 1.659485 1.590151 19 1 0 -0.893941 -2.171258 0.713093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420815 1.401273 0.000000 4 C 2.798518 2.434358 1.411284 0.000000 5 C 2.424525 2.806903 2.431914 1.397906 0.000000 6 C 1.398859 2.425247 2.799243 2.420499 1.398290 7 H 4.453698 3.242041 2.160078 2.865847 4.190696 8 H 1.089501 2.156742 3.407789 3.888005 3.410482 9 H 2.158265 1.088164 2.163533 3.422671 3.895054 10 C 3.791967 2.521267 1.480909 2.479463 3.768367 11 C 4.299869 3.791063 2.496280 1.503676 2.540471 12 H 3.410694 3.896288 3.421388 2.161261 1.089402 13 H 2.159431 3.410329 3.887951 3.406521 2.158025 14 H 4.867808 4.618290 3.445330 2.195906 2.699075 15 O 4.912173 4.205558 2.904477 2.397719 3.505499 16 S 4.839575 3.788090 2.668828 3.021539 4.275328 17 O 6.160680 4.993202 3.860326 4.252383 5.584665 18 H 4.851149 4.202310 2.873192 2.180709 3.270290 19 H 4.066372 2.677908 2.176319 3.432424 4.599955 6 7 8 9 10 6 C 0.000000 7 H 4.833736 0.000000 8 H 2.159406 5.350455 0.000000 9 H 3.410607 3.469167 2.483118 0.000000 10 C 4.277580 1.107510 4.673347 2.752603 0.000000 11 C 3.814774 2.874619 5.389071 4.658607 2.807831 12 H 2.159149 4.958435 4.308146 4.984435 4.638684 13 H 1.088761 5.907091 2.485515 4.307427 5.365829 14 H 4.087227 3.966485 5.938717 5.570868 3.902758 15 O 4.630913 3.023718 5.959506 4.904783 2.720673 16 S 5.038289 2.465201 5.764187 4.136201 1.844867 17 O 6.409455 2.802765 7.066883 5.176787 2.643785 18 H 4.480893 2.496805 5.923902 4.961585 2.865201 19 H 4.849282 1.749977 4.759157 2.451430 1.103551 11 12 13 14 15 11 C 0.000000 12 H 2.766557 0.000000 13 H 4.694379 2.484033 0.000000 14 H 1.108897 2.470825 4.778734 0.000000 15 O 1.431322 3.803209 5.542994 1.992598 0.000000 16 S 2.717729 4.906386 6.057117 3.582604 1.699813 17 O 3.638885 6.156541 7.447801 4.458580 2.580500 18 H 1.106891 3.504240 5.380359 1.803645 2.078741 19 H 3.905777 5.555107 5.919499 4.993641 3.693427 16 17 18 19 16 S 0.000000 17 O 1.458805 0.000000 18 H 3.090125 3.649794 0.000000 19 H 2.438964 2.980126 3.939083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069924 0.7139586 0.5866179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4271188807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.762980006540E-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=2.72D-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 0.000506889 0.000124029 0.000601851 2 6 0.000355707 0.000012575 -0.000209843 3 6 0.000087595 -0.000155682 -0.000666476 4 6 0.000045471 -0.000119002 -0.000409281 5 6 0.000162418 0.000001310 0.000201497 6 6 0.000435091 0.000175562 0.000762154 7 1 0.000027893 -0.000099985 -0.000084584 8 1 0.000047223 0.000027550 0.000096226 9 1 0.000035872 0.000000766 -0.000033421 10 6 0.000060334 -0.000404514 -0.000917389 11 6 -0.000013670 -0.000157756 -0.000448331 12 1 0.000005766 0.000001449 0.000027467 13 1 0.000030371 0.000020910 0.000119694 14 1 -0.000001792 -0.000012384 -0.000036625 15 8 -0.000012684 -0.000189139 -0.000618167 16 16 -0.001681216 0.000200331 0.000122423 17 8 -0.000108688 0.000595394 0.001665268 18 1 -0.000001294 -0.000014575 -0.000037129 19 1 0.000018715 -0.000006840 -0.000135332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681216 RMS 0.000420484 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 = 0.012136025 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.60722 # 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 2.908693 -1.097362 -0.270046 2 6 0 1.652294 -1.560648 0.128394 3 6 0 0.627129 -0.645248 0.402374 4 6 0 0.874246 0.739835 0.293498 5 6 0 2.136309 1.194367 -0.100261 6 6 0 3.150429 0.275497 -0.387073 7 1 0 -1.029843 -0.811819 1.776367 8 1 0 3.702315 -1.809489 -0.493704 9 1 0 1.469966 -2.629534 0.219799 10 6 0 -0.746293 -1.083963 0.740690 11 6 0 -0.275135 1.679028 0.533685 12 1 0 2.328055 2.262549 -0.195272 13 1 0 4.129352 0.629996 -0.705528 14 1 0 -0.056455 2.728071 0.248402 15 8 0 -1.360994 1.339483 -0.334672 16 16 0 -1.872248 -0.274390 -0.475793 17 8 0 -3.213596 -0.407555 0.082643 18 1 0 -0.625295 1.656981 1.583522 19 1 0 -0.890981 -2.176960 0.690086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421176 1.401423 0.000000 4 C 2.798544 2.434099 1.411161 0.000000 5 C 2.424341 2.806539 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799651 2.420702 1.398222 7 H 4.447630 3.235803 2.158971 2.869161 4.191782 8 H 1.089488 2.156736 3.408106 3.888022 3.410326 9 H 2.158109 1.088171 2.163585 3.422420 3.894698 10 C 3.792189 2.520983 1.480951 2.480396 3.769268 11 C 4.300126 3.791404 2.496714 1.503612 2.540048 12 H 3.410533 3.895927 3.421347 2.161277 1.089406 13 H 2.159494 3.410302 3.888350 3.406734 2.158028 14 H 4.867733 4.618153 3.445326 2.195751 2.698523 15 O 4.916566 4.207742 2.904311 2.398014 3.508152 16 S 4.855617 3.800250 2.674994 3.027158 4.285650 17 O 6.171114 5.000860 3.861332 4.251048 5.587583 18 H 4.848834 4.202136 2.874705 2.180353 3.267352 19 H 4.065084 2.676488 2.175678 3.432346 4.599454 6 7 8 9 10 6 C 0.000000 7 H 4.830880 0.000000 8 H 2.159425 5.342461 0.000000 9 H 3.410492 3.460641 2.482930 0.000000 10 C 4.278367 1.107741 4.673353 2.751713 0.000000 11 C 3.814733 2.884122 5.389377 4.659143 2.810509 12 H 2.159042 4.961308 4.308033 4.984083 4.639696 13 H 1.088748 5.903891 2.485622 4.307331 5.366667 14 H 4.086937 3.976554 5.938731 5.570881 3.905103 15 O 4.635488 3.032201 5.964764 4.906615 2.721644 16 S 5.053467 2.463879 5.782093 4.147402 1.844725 17 O 6.417788 2.793010 7.080071 5.185726 2.641615 18 H 4.477481 2.509147 5.921105 4.962265 2.870153 19 H 4.848486 1.750114 4.757600 2.449502 1.103693 11 12 13 14 15 11 C 0.000000 12 H 2.765587 0.000000 13 H 4.694212 2.484002 0.000000 14 H 1.108918 2.469705 4.778377 0.000000 15 O 1.431232 3.805334 5.548406 1.992480 0.000000 16 S 2.717656 4.915007 6.073705 3.582783 1.698788 17 O 3.632054 6.157644 7.457654 4.452771 2.580392 18 H 1.106912 3.500442 5.375976 1.803707 2.078828 19 H 3.907988 5.554754 5.918655 4.995083 3.692751 16 17 18 19 16 S 0.000000 17 O 1.459040 0.000000 18 H 3.086399 3.635140 0.000000 19 H 2.437608 2.982335 3.945620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153449 0.7119320 0.5848694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3661472240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.765130584413E-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=9.57D-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 0.000443076 0.000120278 0.000529753 2 6 0.000315460 0.000015764 -0.000220038 3 6 0.000076315 -0.000136987 -0.000611355 4 6 0.000044443 -0.000104522 -0.000349366 5 6 0.000149117 0.000008673 0.000236997 6 6 0.000390528 0.000167499 0.000722647 7 1 0.000025430 -0.000094198 -0.000081481 8 1 0.000041372 0.000024815 0.000083371 9 1 0.000031884 0.000001478 -0.000035439 10 6 0.000050754 -0.000376904 -0.000857056 11 6 -0.000025250 -0.000146938 -0.000428035 12 1 0.000005649 0.000001720 0.000032464 13 1 0.000025874 0.000019204 0.000112922 14 1 -0.000002505 -0.000011431 -0.000034285 15 8 0.000038475 -0.000208959 -0.000670459 16 16 -0.001576288 0.000166158 0.000132455 17 8 -0.000045384 0.000571691 0.001600810 18 1 -0.000006593 -0.000013606 -0.000036936 19 1 0.000017643 -0.000003735 -0.000126971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600810 RMS 0.000397728 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 = 0.012829559 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.87647 # 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 2.915641 -1.095368 -0.262344 2 6 0 1.656579 -1.560715 0.124994 3 6 0 0.628021 -0.647168 0.393164 4 6 0 0.874465 0.738237 0.288537 5 6 0 2.138630 1.194887 -0.096328 6 6 0 3.156402 0.277972 -0.376024 7 1 0 -1.026414 -0.827778 1.766743 8 1 0 3.712140 -1.806153 -0.479898 9 1 0 1.474980 -2.629999 0.213219 10 6 0 -0.745211 -1.089615 0.727530 11 6 0 -0.275662 1.676831 0.527090 12 1 0 2.329440 2.263453 -0.188913 13 1 0 4.137368 0.634233 -0.686073 14 1 0 -0.056913 2.725969 0.242166 15 8 0 -1.360172 1.337042 -0.342776 16 16 0 -1.880783 -0.273451 -0.475355 17 8 0 -3.215052 -0.401017 0.101656 18 1 0 -0.626949 1.654519 1.576553 19 1 0 -0.888046 -2.182503 0.667215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397073 0.000000 3 C 2.421524 1.401576 0.000000 4 C 2.798566 2.433850 1.411038 0.000000 5 C 2.424165 2.806189 2.432017 1.398128 0.000000 6 C 1.398911 2.425130 2.800044 2.420892 1.398150 7 H 4.441689 3.229705 2.157892 2.872427 4.192817 8 H 1.089475 2.156725 3.408412 3.888034 3.410176 9 H 2.157952 1.088178 2.163640 3.422178 3.894356 10 C 3.792324 2.520631 1.480988 2.481352 3.770177 11 C 4.300315 3.791693 2.497109 1.503549 2.539631 12 H 3.410382 3.895579 3.421309 2.161295 1.089410 13 H 2.159556 3.410269 3.888734 3.406936 2.158028 14 H 4.867569 4.617948 3.445285 2.195609 2.697999 15 O 4.919925 4.209108 2.903724 2.398068 3.510350 16 S 4.870996 3.811876 2.681061 3.032893 4.295970 17 O 6.180617 5.007818 3.861966 4.249350 5.589993 18 H 4.846995 4.202291 2.876304 2.180093 3.264693 19 H 4.063740 2.675022 2.175044 3.432282 4.598970 6 7 8 9 10 6 C 0.000000 7 H 4.828052 0.000000 8 H 2.159447 5.334652 0.000000 9 H 3.410379 3.452305 2.482744 0.000000 10 C 4.279102 1.107970 4.673252 2.750735 0.000000 11 C 3.814641 2.893688 5.389598 4.659619 2.813161 12 H 2.158938 4.964077 4.307926 4.983742 4.640734 13 H 1.088736 5.900714 2.485721 4.307232 5.367448 14 H 4.086593 3.986651 5.938625 5.570811 3.907431 15 O 4.639200 3.041038 5.968821 4.907610 2.722572 16 S 5.068251 2.462565 5.799136 4.157956 1.844608 17 O 6.425312 2.782944 7.092151 5.193959 2.639319 18 H 4.474504 2.521416 5.918863 4.963253 2.874908 19 H 4.847664 1.750253 4.755967 2.447501 1.103831 11 12 13 14 15 11 C 0.000000 12 H 2.764660 0.000000 13 H 4.693997 2.483974 0.000000 14 H 1.108929 2.468690 4.777968 0.000000 15 O 1.431183 3.807250 5.552904 1.992425 0.000000 16 S 2.717519 4.923811 6.089863 3.582996 1.697735 17 O 3.624701 6.158346 7.466615 4.446530 2.580494 18 H 1.106921 3.496843 5.372074 1.803756 2.078998 19 H 3.910128 5.554431 5.917785 4.996453 3.691908 16 17 18 19 16 S 0.000000 17 O 1.459277 0.000000 18 H 3.082125 3.619230 0.000000 19 H 2.436282 2.984712 3.951936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233648 0.7100364 0.5832496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3122870797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000178 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) = -0.767161473831E-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=1.44D-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 0.000388039 0.000117185 0.000465903 2 6 0.000280793 0.000018168 -0.000228358 3 6 0.000066172 -0.000121211 -0.000561940 4 6 0.000041857 -0.000092498 -0.000298305 5 6 0.000135027 0.000014587 0.000264739 6 6 0.000350493 0.000159886 0.000685889 7 1 0.000023381 -0.000088746 -0.000078218 8 1 0.000036436 0.000022480 0.000072114 9 1 0.000028550 0.000002193 -0.000037084 10 6 0.000042694 -0.000352741 -0.000799411 11 6 -0.000035837 -0.000137565 -0.000409768 12 1 0.000005190 0.000001763 0.000036408 13 1 0.000021810 0.000017638 0.000106768 14 1 -0.000003215 -0.000010702 -0.000032404 15 8 0.000077282 -0.000226513 -0.000705885 16 16 -0.001474746 0.000131864 0.000143425 17 8 0.000010190 0.000558055 0.001531950 18 1 -0.000010789 -0.000012596 -0.000036907 19 1 0.000016676 -0.000001244 -0.000118915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531950 RMS 0.000376712 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 = 0.013531308 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.14573 # 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 2.922122 -1.093336 -0.255193 2 6 0 1.660572 -1.560722 0.121276 3 6 0 0.628838 -0.648998 0.384201 4 6 0 0.874655 0.736729 0.284070 5 6 0 2.140888 1.195491 -0.091783 6 6 0 3.162062 0.280499 -0.364933 7 1 0 -1.023147 -0.843673 1.757156 8 1 0 3.721257 -1.802801 -0.467259 9 1 0 1.479628 -2.630407 0.205996 10 6 0 -0.744186 -1.095211 0.714557 11 6 0 -0.276384 1.674663 0.520419 12 1 0 2.330870 2.264449 -0.181534 13 1 0 4.144983 0.638505 -0.666623 14 1 0 -0.057536 2.723893 0.235894 15 8 0 -1.358882 1.334283 -0.351696 16 16 0 -1.889166 -0.272675 -0.474842 17 8 0 -3.215997 -0.394244 0.120913 18 1 0 -0.629452 1.652129 1.569276 19 1 0 -0.885133 -2.187898 0.644546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421861 1.401729 0.000000 4 C 2.798582 2.433607 1.410918 0.000000 5 C 2.423996 2.805852 2.432076 1.398240 0.000000 6 C 1.398941 2.425070 2.800426 2.421070 1.398076 7 H 4.435879 3.223757 2.156840 2.875639 4.193790 8 H 1.089463 2.156710 3.408709 3.888039 3.410029 9 H 2.157794 1.088185 2.163697 3.421943 3.894026 10 C 3.792391 2.520226 1.481025 2.482331 3.771094 11 C 4.300445 3.791942 2.497475 1.503486 2.539213 12 H 3.410238 3.895243 3.421277 2.161314 1.089413 13 H 2.159615 3.410232 3.889109 3.407127 2.158025 14 H 4.867315 4.617678 3.445213 2.195478 2.697490 15 O 4.922361 4.209734 2.902754 2.397907 3.512151 16 S 4.885716 3.822965 2.686991 3.038675 4.306226 17 O 6.189240 5.014140 3.862250 4.247252 5.591843 18 H 4.845610 4.202775 2.877999 2.179920 3.262272 19 H 4.062362 2.673532 2.174420 3.432235 4.598511 6 7 8 9 10 6 C 0.000000 7 H 4.825246 0.000000 8 H 2.159469 5.327036 0.000000 9 H 3.410267 3.444183 2.482560 0.000000 10 C 4.279795 1.108198 4.673066 2.749692 0.000000 11 C 3.814505 2.903306 5.389749 4.660050 2.815800 12 H 2.158836 4.966726 4.307822 4.983414 4.641795 13 H 1.088724 5.897552 2.485813 4.307131 5.368184 14 H 4.086194 3.996769 5.938405 5.570664 3.909752 15 O 4.642151 3.050159 5.971805 4.907844 2.723452 16 S 5.082616 2.461269 5.815340 4.167879 1.844510 17 O 6.432026 2.772700 7.103201 5.201592 2.636972 18 H 4.471925 2.533638 5.917152 4.964561 2.879511 19 H 4.846836 1.750397 4.754286 2.445451 1.103962 11 12 13 14 15 11 C 0.000000 12 H 2.763758 0.000000 13 H 4.693738 2.483950 0.000000 14 H 1.108933 2.467756 4.777504 0.000000 15 O 1.431169 3.808993 5.556601 1.992430 0.000000 16 S 2.717303 4.932720 6.105570 3.583215 1.696668 17 O 3.616808 6.158559 7.474678 4.439805 2.580706 18 H 1.106918 3.493391 5.368604 1.803794 2.079237 19 H 3.912206 5.554140 5.916907 4.997760 3.690894 16 17 18 19 16 S 0.000000 17 O 1.459515 0.000000 18 H 3.077364 3.602167 0.000000 19 H 2.434993 2.987359 3.958068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310579 0.7082677 0.5817554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2652862065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.769083160308E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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 0.000340652 0.000114377 0.000410002 2 6 0.000251008 0.000019971 -0.000234146 3 6 0.000057156 -0.000107861 -0.000517594 4 6 0.000038280 -0.000082476 -0.000255112 5 6 0.000120745 0.000019029 0.000285301 6 6 0.000314492 0.000152377 0.000651247 7 1 0.000021657 -0.000083660 -0.000074975 8 1 0.000032239 0.000020500 0.000062366 9 1 0.000025762 0.000002907 -0.000038260 10 6 0.000035806 -0.000331338 -0.000745320 11 6 -0.000045032 -0.000129268 -0.000392998 12 1 0.000004501 0.000001607 0.000039362 13 1 0.000018143 0.000016168 0.000101077 14 1 -0.000003866 -0.000010132 -0.000030883 15 8 0.000105708 -0.000241066 -0.000726425 16 16 -0.001378123 0.000100269 0.000154284 17 8 0.000059082 0.000549353 0.001460326 18 1 -0.000013993 -0.000011565 -0.000036938 19 1 0.000015782 0.000000812 -0.000111314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460326 RMS 0.000357138 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 = 0.014255131 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.41499 # 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 2.928177 -1.091268 -0.248552 2 6 0 1.664302 -1.560674 0.117269 3 6 0 0.629582 -0.650750 0.375471 4 6 0 0.874798 0.735295 0.280045 5 6 0 2.143059 1.196165 -0.086693 6 6 0 3.167418 0.283071 -0.353815 7 1 0 -1.020014 -0.859503 1.747622 8 1 0 3.729737 -1.799433 -0.455696 9 1 0 1.483958 -2.630763 0.198188 10 6 0 -0.743212 -1.100762 0.701784 11 6 0 -0.277291 1.672522 0.513670 12 1 0 2.332296 2.265521 -0.173246 13 1 0 4.152210 0.642808 -0.647189 14 1 0 -0.058320 2.721832 0.229546 15 8 0 -1.357205 1.331221 -0.361307 16 16 0 -1.897379 -0.272060 -0.474251 17 8 0 -3.216439 -0.387197 0.140327 18 1 0 -0.632699 1.649839 1.561720 19 1 0 -0.882237 -2.193160 0.622102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422189 1.401883 0.000000 4 C 2.798591 2.433369 1.410801 0.000000 5 C 2.423831 2.805525 2.432140 1.398351 0.000000 6 C 1.398972 2.425011 2.800802 2.421238 1.398001 7 H 4.430196 3.217956 2.155816 2.878797 4.194701 8 H 1.089452 2.156691 3.408998 3.888037 3.409885 9 H 2.157635 1.088191 2.163756 3.421713 3.893706 10 C 3.792403 2.519781 1.481065 2.483329 3.772019 11 C 4.300528 3.792159 2.497821 1.503424 2.538788 12 H 3.410099 3.894918 3.421252 2.161334 1.089415 13 H 2.159673 3.410193 3.889478 3.407308 2.158019 14 H 4.866977 4.617346 3.445114 2.195356 2.696986 15 O 4.923989 4.209703 2.901444 2.397561 3.513617 16 S 4.899799 3.833535 2.692762 3.044453 4.316367 17 O 6.197036 5.019882 3.862206 4.244730 5.593103 18 H 4.844645 4.203575 2.879800 2.179823 3.260049 19 H 4.060968 2.672032 2.173810 3.432204 4.598079 6 7 8 9 10 6 C 0.000000 7 H 4.822458 0.000000 8 H 2.159492 5.319606 0.000000 9 H 3.410157 3.436275 2.482376 0.000000 10 C 4.280457 1.108423 4.672812 2.748599 0.000000 11 C 3.814331 2.912976 5.389843 4.660449 2.818435 12 H 2.158736 4.969254 4.307722 4.983095 4.642875 13 H 1.088712 5.894401 2.485899 4.307029 5.368885 14 H 4.085737 4.006915 5.938077 5.570446 3.912072 15 O 4.644448 3.059502 5.973850 4.907399 2.724278 16 S 5.096552 2.459996 5.830749 4.177211 1.844426 17 O 6.437940 2.762383 7.113298 5.208712 2.634628 18 H 4.469700 2.545853 5.915935 4.966186 2.884009 19 H 4.846013 1.750548 4.752575 2.443375 1.104088 11 12 13 14 15 11 C 0.000000 12 H 2.762868 0.000000 13 H 4.693440 2.483930 0.000000 14 H 1.108930 2.466881 4.776983 0.000000 15 O 1.431184 3.810604 5.559613 1.992488 0.000000 16 S 2.716997 4.941667 6.120819 3.583414 1.695598 17 O 3.608382 6.158222 7.481850 4.432577 2.580958 18 H 1.106905 3.490038 5.365515 1.803821 2.079533 19 H 3.914232 5.553885 5.916035 4.999008 3.689708 16 17 18 19 16 S 0.000000 17 O 1.459754 0.000000 18 H 3.072179 3.584074 0.000000 19 H 2.433747 2.990336 3.964062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384303 0.7066196 0.5803812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2247550559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.770903838825E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000299824 0.000111530 0.000361571 2 6 0.000225479 0.000021313 -0.000237137 3 6 0.000049211 -0.000096494 -0.000477741 4 6 0.000034120 -0.000074139 -0.000218906 5 6 0.000106694 0.000022047 0.000299236 6 6 0.000282049 0.000144822 0.000618300 7 1 0.000020188 -0.000078940 -0.000071875 8 1 0.000028637 0.000018825 0.000054023 9 1 0.000023429 0.000003600 -0.000038934 10 6 0.000029834 -0.000312155 -0.000695127 11 6 -0.000052623 -0.000121722 -0.000377348 12 1 0.000003669 0.000001284 0.000041408 13 1 0.000014836 0.000014769 0.000095746 14 1 -0.000004423 -0.000009667 -0.000029644 15 8 0.000125275 -0.000252122 -0.000733869 16 16 -0.001286673 0.000072787 0.000164275 17 8 0.000101844 0.000542206 0.001387179 18 1 -0.000016308 -0.000010522 -0.000036923 19 1 0.000014942 0.000002580 -0.000104233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387179 RMS 0.000338684 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 = 0.015008359 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 = 9.68427 # 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 2.933849 -1.089168 -0.242370 2 6 0 1.667799 -1.560579 0.113007 3 6 0 0.630255 -0.652440 0.366956 4 6 0 0.874883 0.733921 0.276404 5 6 0 2.145125 1.196895 -0.081130 6 6 0 3.172485 0.285679 -0.342679 7 1 0 -1.016992 -0.875281 1.738145 8 1 0 3.737653 -1.796050 -0.445099 9 1 0 1.488021 -2.631068 0.189863 10 6 0 -0.742285 -1.106282 0.689207 11 6 0 -0.278367 1.670409 0.506842 12 1 0 2.333678 2.266652 -0.164164 13 1 0 4.159065 0.647132 -0.627774 14 1 0 -0.059252 2.719779 0.223086 15 8 0 -1.355222 1.327878 -0.371483 16 16 0 -1.905414 -0.271596 -0.473578 17 8 0 -3.216391 -0.379862 0.159827 18 1 0 -0.636580 1.647672 1.553914 19 1 0 -0.879358 -2.198300 0.599875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422510 1.402036 0.000000 4 C 2.798593 2.433135 1.410687 0.000000 5 C 2.423668 2.805208 2.432211 1.398460 0.000000 6 C 1.399004 2.424953 2.801175 2.421396 1.397924 7 H 4.424628 3.212290 2.154818 2.881911 4.195552 8 H 1.089441 2.156670 3.409282 3.888029 3.409742 9 H 2.157475 1.088198 2.163815 3.421488 3.893395 10 C 3.792372 2.519305 1.481109 2.484348 3.772953 11 C 4.300571 3.792354 2.498157 1.503362 2.538354 12 H 3.409964 3.894601 3.421233 2.161353 1.089416 13 H 2.159729 3.410154 3.889843 3.407480 2.158012 14 H 4.866557 4.616956 3.444993 2.195241 2.696479 15 O 4.924928 4.209106 2.899840 2.397063 3.514811 16 S 4.913283 3.843620 2.698362 3.050179 4.326355 17 O 6.204057 5.025097 3.861850 4.241771 5.593753 18 H 4.844058 4.204671 2.881710 2.179792 3.257983 19 H 4.059569 2.670532 2.173216 3.432188 4.597675 6 7 8 9 10 6 C 0.000000 7 H 4.819686 0.000000 8 H 2.159514 5.312346 0.000000 9 H 3.410049 3.428564 2.482192 0.000000 10 C 4.281094 1.108646 4.672502 2.747468 0.000000 11 C 3.814124 2.922707 5.389893 4.660827 2.821079 12 H 2.158638 4.971671 4.307623 4.982784 4.643972 13 H 1.088701 5.891255 2.485980 4.306925 5.369556 14 H 4.085224 4.017105 5.937648 5.570164 3.914402 15 O 4.646196 3.069013 5.975092 4.906363 2.725048 16 S 5.110063 2.458749 5.845424 4.186008 1.844353 17 O 6.443073 2.752069 7.122517 5.215393 2.632324 18 H 4.467781 2.558114 5.915166 4.968117 2.888452 19 H 4.845203 1.750708 4.750849 2.441287 1.104207 11 12 13 14 15 11 C 0.000000 12 H 2.761980 0.000000 13 H 4.693107 2.483912 0.000000 14 H 1.108921 2.466050 4.776403 0.000000 15 O 1.431224 3.812121 5.562056 1.992596 0.000000 16 S 2.716595 4.950590 6.135613 3.583571 1.694535 17 O 3.599447 6.157294 7.488150 4.424850 2.581204 18 H 1.106885 3.486742 5.362748 1.803837 2.079873 19 H 3.916217 5.553661 5.915177 5.000204 3.688348 16 17 18 19 16 S 0.000000 17 O 1.459994 0.000000 18 H 3.066635 3.565080 0.000000 19 H 2.432546 2.993673 3.969966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454888 0.7050847 0.5791200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902089575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.772629636464E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-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 0.000264616 0.000108505 0.000319998 2 6 0.000203545 0.000022288 -0.000237297 3 6 0.000042258 -0.000086824 -0.000441856 4 6 0.000029724 -0.000067122 -0.000188891 5 6 0.000093075 0.000023748 0.000307199 6 6 0.000252784 0.000137079 0.000586697 7 1 0.000018931 -0.000074575 -0.000069005 8 1 0.000025512 0.000017402 0.000046954 9 1 0.000021471 0.000004258 -0.000039107 10 6 0.000024608 -0.000294756 -0.000648806 11 6 -0.000058507 -0.000114679 -0.000362486 12 1 0.000002756 0.000000836 0.000042619 13 1 0.000011836 0.000013416 0.000090700 14 1 -0.000004860 -0.000009268 -0.000028625 15 8 0.000137229 -0.000259475 -0.000729931 16 16 -0.001200471 0.000049957 0.000173126 17 8 0.000139187 0.000534498 0.001313172 18 1 -0.000017837 -0.000009468 -0.000036787 19 1 0.000014143 0.000004183 -0.000097675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313172 RMS 0.000321064 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 = 0.015818769 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 = 9.95355 # 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 2.939181 -1.087043 -0.236589 2 6 0 1.671095 -1.560441 0.108525 3 6 0 0.630861 -0.654078 0.358631 4 6 0 0.874901 0.732594 0.273087 5 6 0 2.147073 1.197666 -0.075162 6 6 0 3.177277 0.288312 -0.331531 7 1 0 -1.014062 -0.891032 1.728713 8 1 0 3.745078 -1.792653 -0.435344 9 1 0 1.491861 -2.631327 0.181096 10 6 0 -0.741401 -1.111782 0.676804 11 6 0 -0.279594 1.668325 0.499931 12 1 0 2.334986 2.267825 -0.154402 13 1 0 4.165568 0.651467 -0.608378 14 1 0 -0.060318 2.717728 0.216477 15 8 0 -1.353007 1.324282 -0.382109 16 16 0 -1.913271 -0.271266 -0.472825 17 8 0 -3.215863 -0.372243 0.179360 18 1 0 -0.640986 1.645652 1.545885 19 1 0 -0.876495 -2.203329 0.577832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422826 1.402189 0.000000 4 C 2.798589 2.432903 1.410579 0.000000 5 C 2.423508 2.804898 2.432289 1.398568 0.000000 6 C 1.399037 2.424897 2.801545 2.421546 1.397846 7 H 4.419158 3.206740 2.153844 2.884994 4.196355 8 H 1.089431 2.156646 3.409560 3.888016 3.409599 9 H 2.157316 1.088204 2.163875 3.421267 3.893092 10 C 3.792306 2.518803 1.481158 2.485385 3.773895 11 C 4.300584 3.792534 2.498489 1.503299 2.537905 12 H 3.409830 3.894291 3.421222 2.161372 1.089417 13 H 2.159784 3.410115 3.890206 3.407646 2.158003 14 H 4.866061 4.616512 3.444853 2.195130 2.695963 15 O 4.925296 4.208033 2.897989 2.396445 3.515794 16 S 4.926214 3.853261 2.703789 3.055817 4.336160 17 O 6.210356 5.029830 3.861199 4.238372 5.593789 18 H 4.843803 4.206038 2.883734 2.179817 3.256034 19 H 4.058172 2.669038 2.172637 3.432186 4.597296 6 7 8 9 10 6 C 0.000000 7 H 4.816926 0.000000 8 H 2.159535 5.305231 0.000000 9 H 3.409942 3.421023 2.482007 0.000000 10 C 4.281710 1.108867 4.672146 2.746308 0.000000 11 C 3.813886 2.932517 5.389907 4.661193 2.823746 12 H 2.158542 4.973994 4.307525 4.982480 4.645083 13 H 1.088689 5.888112 2.486056 4.306822 5.370203 14 H 4.084654 4.027361 5.937125 5.569821 3.916749 15 O 4.647501 3.078648 5.975667 4.904827 2.725760 16 S 5.123160 2.457531 5.859431 4.194333 1.844287 17 O 6.447448 2.741818 7.130927 5.221698 2.630082 18 H 4.466116 2.570482 5.914792 4.970336 2.892892 19 H 4.844407 1.750878 4.749117 2.439199 1.104319 11 12 13 14 15 11 C 0.000000 12 H 2.761083 0.000000 13 H 4.692741 2.483896 0.000000 14 H 1.108908 2.465247 4.775765 0.000000 15 O 1.431284 3.813583 5.564040 1.992747 0.000000 16 S 2.716093 4.959441 6.149967 3.583665 1.693487 17 O 3.590036 6.155751 7.493599 4.416646 2.581410 18 H 1.106860 3.483459 5.360244 1.803843 2.080244 19 H 3.918171 5.553466 5.914334 5.001352 3.686813 16 17 18 19 16 S 0.000000 17 O 1.460235 0.000000 18 H 3.060796 3.545319 0.000000 19 H 2.431389 2.997382 3.975832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522405 0.7036550 0.5779636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611096292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.774264905210E-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=4.65D-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 0.000234136 0.000105147 0.000284599 2 6 0.000184688 0.000022962 -0.000234776 3 6 0.000036192 -0.000078530 -0.000409413 4 6 0.000025337 -0.000061185 -0.000164288 5 6 0.000080072 0.000024272 0.000309817 6 6 0.000226324 0.000129151 0.000556158 7 1 0.000017853 -0.000070532 -0.000066417 8 1 0.000022772 0.000016175 0.000041022 9 1 0.000019821 0.000004865 -0.000038809 10 6 0.000019989 -0.000278761 -0.000606102 11 6 -0.000062674 -0.000107957 -0.000348119 12 1 0.000001807 0.000000299 0.000043079 13 1 0.000009101 0.000012098 0.000085883 14 1 -0.000005169 -0.000008905 -0.000027765 15 8 0.000142699 -0.000263111 -0.000716261 16 16 -0.001119262 0.000031764 0.000180749 17 8 0.000171619 0.000524938 0.001238714 18 1 -0.000018684 -0.000008411 -0.000036462 19 1 0.000013379 0.000005718 -0.000091609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238714 RMS 0.000304031 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 = 0.016711808 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 = 10.22284 # 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 2.944215 -1.084896 -0.231146 2 6 0 1.674218 -1.560267 0.103862 3 6 0 0.631405 -0.655675 0.350469 4 6 0 0.874844 0.731302 0.270035 5 6 0 2.148893 1.198464 -0.068856 6 6 0 3.181814 0.290959 -0.320371 7 1 0 -1.011204 -0.906787 1.719308 8 1 0 3.752080 -1.789246 -0.426302 9 1 0 1.495522 -2.631543 0.171960 10 6 0 -0.740555 -1.117275 0.664549 11 6 0 -0.280955 1.666271 0.492932 12 1 0 2.336193 2.269022 -0.144070 13 1 0 4.171739 0.655802 -0.588994 14 1 0 -0.061500 2.715675 0.209686 15 8 0 -1.350630 1.320466 -0.393076 16 16 0 -1.920954 -0.271049 -0.471991 17 8 0 -3.214867 -0.364355 0.198886 18 1 0 -0.645809 1.643797 1.537658 19 1 0 -0.873645 -2.208258 0.555923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423138 1.402341 0.000000 4 C 2.798581 2.432673 1.410474 0.000000 5 C 2.423347 2.804594 2.432372 1.398673 0.000000 6 C 1.399068 2.424842 2.801914 2.421691 1.397767 7 H 4.413767 3.201280 2.152892 2.888063 4.197121 8 H 1.089422 2.156621 3.409833 3.887998 3.409456 9 H 2.157156 1.088210 2.163935 3.421050 3.892793 10 C 3.792209 2.518281 1.481215 2.486442 3.774843 11 C 4.300573 3.792706 2.498825 1.503237 2.537441 12 H 3.409698 3.893987 3.421216 2.161390 1.089418 13 H 2.159838 3.410076 3.890568 3.407806 2.157993 14 H 4.865491 4.616015 3.444698 2.195022 2.695432 15 O 4.925208 4.206574 2.895937 2.395739 3.516626 16 S 4.938646 3.862506 2.709044 3.061339 4.345761 17 O 6.215980 5.034122 3.860267 4.234533 5.593211 18 H 4.843831 4.207650 2.885873 2.179885 3.254161 19 H 4.056782 2.667556 2.172073 3.432194 4.596938 6 7 8 9 10 6 C 0.000000 7 H 4.814175 0.000000 8 H 2.159555 5.298231 0.000000 9 H 3.409836 3.413612 2.481821 0.000000 10 C 4.282309 1.109086 4.671752 2.745122 0.000000 11 C 3.813621 2.942429 5.389893 4.661555 2.826449 12 H 2.158446 4.976245 4.307427 4.982182 4.646208 13 H 1.088678 5.884967 2.486130 4.306718 5.370829 14 H 4.084029 4.037714 5.936513 5.569424 3.919123 15 O 4.648463 3.088370 5.975705 4.902878 2.726415 16 S 5.135862 2.456339 5.872846 4.202251 1.844224 17 O 6.451092 2.731675 7.138594 5.227680 2.627918 18 H 4.464654 2.583019 5.914756 4.972822 2.897380 19 H 4.843627 1.751061 4.747385 2.437120 1.104426 11 12 13 14 15 11 C 0.000000 12 H 2.760171 0.000000 13 H 4.692344 2.483881 0.000000 14 H 1.108891 2.464462 4.775069 0.000000 15 O 1.431361 3.815026 5.565673 1.992935 0.000000 16 S 2.715490 4.968178 6.163899 3.583682 1.692459 17 O 3.580188 6.153581 7.498228 4.407996 2.581554 18 H 1.106831 3.480151 5.357942 1.803843 2.080636 19 H 3.920105 5.553295 5.913508 5.002457 3.685105 16 17 18 19 16 S 0.000000 17 O 1.460477 0.000000 18 H 3.054721 3.524917 0.000000 19 H 2.430276 3.001462 3.981713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586929 0.7023221 0.5769035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1368962246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.775812558903E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 0.000207609 0.000101394 0.000254631 2 6 0.000168417 0.000023385 -0.000229795 3 6 0.000030919 -0.000071363 -0.000379907 4 6 0.000021164 -0.000056091 -0.000144337 5 6 0.000067778 0.000023786 0.000307731 6 6 0.000202340 0.000121043 0.000526428 7 1 0.000016926 -0.000066765 -0.000064137 8 1 0.000020344 0.000015096 0.000036085 9 1 0.000018422 0.000005412 -0.000038078 10 6 0.000015863 -0.000263843 -0.000566639 11 6 -0.000065192 -0.000101425 -0.000333977 12 1 0.000000856 -0.000000292 0.000042872 13 1 0.000006588 0.000010805 0.000081246 14 1 -0.000005345 -0.000008558 -0.000027011 15 8 0.000142738 -0.000263164 -0.000694444 16 16 -0.001042659 0.000017892 0.000187160 17 8 0.000199541 0.000512787 0.001164054 18 1 -0.000018951 -0.000007356 -0.000035909 19 1 0.000012644 0.000007259 -0.000085975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164054 RMS 0.000287392 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 = 0.017714973 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.49213 # 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 2.948990 -1.082734 -0.225980 2 6 0 1.677195 -1.560061 0.099052 3 6 0 0.631891 -0.657241 0.342440 4 6 0 0.874709 0.730033 0.267189 5 6 0 2.150579 1.199276 -0.062274 6 6 0 3.186112 0.293611 -0.309197 7 1 0 -1.008403 -0.922585 1.709903 8 1 0 3.758721 -1.785829 -0.417846 9 1 0 1.499042 -2.631717 0.162524 10 6 0 -0.739744 -1.122773 0.652406 11 6 0 -0.282429 1.664249 0.485839 12 1 0 2.337280 2.270227 -0.133272 13 1 0 4.177599 0.660126 -0.569611 14 1 0 -0.062779 2.713617 0.202686 15 8 0 -1.348154 1.316460 -0.404288 16 16 0 -1.928473 -0.270926 -0.471080 17 8 0 -3.213416 -0.356220 0.218377 18 1 0 -0.650950 1.642123 1.529253 19 1 0 -0.870809 -2.213095 0.534085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423447 1.402491 0.000000 4 C 2.798569 2.432444 1.410373 0.000000 5 C 2.423186 2.804292 2.432459 1.398778 0.000000 6 C 1.399099 2.424787 2.802283 2.421832 1.397687 7 H 4.408430 3.195881 2.151959 2.891138 4.197865 8 H 1.089413 2.156596 3.410104 3.887977 3.409312 9 H 2.156996 1.088216 2.163995 3.420835 3.892498 10 C 3.792087 2.517741 1.481278 2.487517 3.775797 11 C 4.300543 3.792876 2.499172 1.503175 2.536958 12 H 3.409565 3.893686 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890930 3.407963 2.157982 14 H 4.864853 4.615471 3.444529 2.194914 2.694881 15 O 4.924771 4.204814 2.893730 2.394973 3.517362 16 S 4.950631 3.871403 2.714133 3.066722 4.355144 17 O 6.220974 5.038010 3.859066 4.230259 5.592027 18 H 4.844096 4.209480 2.888128 2.179988 3.252328 19 H 4.055401 2.666090 2.171524 3.432210 4.596597 6 7 8 9 10 6 C 0.000000 7 H 4.811430 0.000000 8 H 2.159574 5.291312 0.000000 9 H 3.409731 3.406288 2.481633 0.000000 10 C 4.282893 1.109304 4.671325 2.743913 0.000000 11 C 3.813333 2.952471 5.389859 4.661920 2.829200 12 H 2.158350 4.978447 4.307328 4.981886 4.647345 13 H 1.088667 5.881818 2.486200 4.306614 5.371436 14 H 4.083350 4.048194 5.935819 5.568976 3.921533 15 O 4.649175 3.098154 5.975329 4.900602 2.727017 16 S 5.148192 2.455173 5.885740 4.209827 1.844163 17 O 6.454035 2.721672 7.145576 5.233380 2.625840 18 H 4.463343 2.595792 5.915003 4.975553 2.901964 19 H 4.842861 1.751256 4.745659 2.435056 1.104527 11 12 13 14 15 11 C 0.000000 12 H 2.759235 0.000000 13 H 4.691917 2.483866 0.000000 14 H 1.108871 2.463685 4.774314 0.000000 15 O 1.431452 3.816483 5.567051 1.993152 0.000000 16 S 2.714785 4.976767 6.177433 3.583612 1.691456 17 O 3.569946 6.150780 7.502065 4.398938 2.581622 18 H 1.106801 3.476783 5.355786 1.803836 2.081041 19 H 3.922029 5.553141 5.912696 5.003522 3.683226 16 17 18 19 16 S 0.000000 17 O 1.460720 0.000000 18 H 3.048467 3.503997 0.000000 19 H 2.429203 3.005904 3.987656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648530 0.7010779 0.5759310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170116120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.777274416986E-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=6.64D-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 0.000184353 0.000097209 0.000229347 2 6 0.000154299 0.000023597 -0.000222620 3 6 0.000026342 -0.000065103 -0.000352855 4 6 0.000017357 -0.000051643 -0.000128303 5 6 0.000056251 0.000022461 0.000301567 6 6 0.000180538 0.000112791 0.000497285 7 1 0.000016128 -0.000063227 -0.000062168 8 1 0.000018165 0.000014120 0.000031999 9 1 0.000017224 0.000005890 -0.000036966 10 6 0.000012134 -0.000249716 -0.000529969 11 6 -0.000066175 -0.000094999 -0.000319824 12 1 -0.000000070 -0.000000906 0.000042083 13 1 0.000004262 0.000009532 0.000076745 14 1 -0.000005398 -0.000008213 -0.000026307 15 8 0.000138346 -0.000259873 -0.000665973 16 16 -0.000970215 0.000007866 0.000192406 17 8 0.000223262 0.000497673 0.001089365 18 1 -0.000018737 -0.000006318 -0.000035108 19 1 0.000011932 0.000008859 -0.000080705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089365 RMS 0.000271003 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 = 0.018858179 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 = 10.76143 # 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 2.953542 -1.080563 -0.221029 2 6 0 1.680053 -1.559828 0.094129 3 6 0 0.632324 -0.658783 0.334517 4 6 0 0.874491 0.728780 0.264496 5 6 0 2.152128 1.200089 -0.055474 6 6 0 3.190189 0.296257 -0.298007 7 1 0 -1.005642 -0.938466 1.700470 8 1 0 3.765060 -1.782408 -0.409851 9 1 0 1.502456 -2.631853 0.152857 10 6 0 -0.738964 -1.128287 0.640336 11 6 0 -0.283997 1.662262 0.478648 12 1 0 2.338231 2.271426 -0.122103 13 1 0 4.183171 0.664430 -0.550217 14 1 0 -0.064134 2.711552 0.195451 15 8 0 -1.345636 1.312297 -0.415661 16 16 0 -1.935837 -0.270875 -0.470090 17 8 0 -3.211517 -0.347865 0.237814 18 1 0 -0.656319 1.640646 1.520690 19 1 0 -0.867985 -2.217845 0.512250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423754 1.402642 0.000000 4 C 2.798554 2.432217 1.410276 0.000000 5 C 2.423024 2.803993 2.432550 1.398881 0.000000 6 C 1.399129 2.424734 2.802653 2.421971 1.397607 7 H 4.403123 3.190514 2.151043 2.894241 4.198603 8 H 1.089404 2.156569 3.410374 3.887955 3.409167 9 H 2.156836 1.088222 2.164055 3.420622 3.892204 10 C 3.791943 2.517184 1.481348 2.488612 3.776757 11 C 4.300500 3.793048 2.499534 1.503113 2.536454 12 H 3.409431 3.893386 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891292 3.408116 2.157971 14 H 4.864150 4.614882 3.444350 2.194805 2.694309 15 O 4.924083 4.202830 2.891410 2.394174 3.518050 16 S 4.962222 3.880000 2.719065 3.071949 4.364297 17 O 6.225379 5.041524 3.857608 4.225558 5.590248 18 H 4.844550 4.211502 2.890499 2.180116 3.250501 19 H 4.054032 2.664640 2.170989 3.432230 4.596266 6 7 8 9 10 6 C 0.000000 7 H 4.808685 0.000000 8 H 2.159591 5.284438 0.000000 9 H 3.409626 3.399003 2.481445 0.000000 10 C 4.283463 1.109519 4.670867 2.742683 0.000000 11 C 3.813022 2.962669 5.389810 4.662294 2.832014 12 H 2.158255 4.980629 4.307227 4.981592 4.648493 13 H 1.088656 5.878660 2.486269 4.306509 5.372025 14 H 4.082618 4.058836 5.935048 5.568482 3.923988 15 O 4.649719 3.107980 5.974650 4.898077 2.727569 16 S 5.160174 2.454031 5.898185 4.217124 1.844100 17 O 6.456303 2.711836 7.151924 5.238832 2.623853 18 H 4.462137 2.608863 5.915478 4.978506 2.906689 19 H 4.842107 1.751465 4.743941 2.433014 1.104622 11 12 13 14 15 11 C 0.000000 12 H 2.758272 0.000000 13 H 4.691463 2.483852 0.000000 14 H 1.108850 2.462907 4.773503 0.000000 15 O 1.431552 3.817981 5.568262 1.993394 0.000000 16 S 2.713982 4.985182 6.190595 3.583446 1.690483 17 O 3.559352 6.147352 7.505141 4.389516 2.581605 18 H 1.106771 3.473325 5.353720 1.803824 2.081448 19 H 3.923953 5.552997 5.911896 5.004547 3.681179 16 17 18 19 16 S 0.000000 17 O 1.460965 0.000000 18 H 3.042085 3.482669 0.000000 19 H 2.428167 3.010695 3.993709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707264 0.6999149 0.5750380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009203548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.778651522788E-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=9.30D-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=9.69D-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 0.000163792 0.000092596 0.000208006 2 6 0.000141943 0.000023631 -0.000213533 3 6 0.000022377 -0.000059566 -0.000327810 4 6 0.000014031 -0.000047672 -0.000115491 5 6 0.000045524 0.000020476 0.000291934 6 6 0.000160650 0.000104436 0.000468536 7 1 0.000015439 -0.000059867 -0.000060503 8 1 0.000016186 0.000013214 0.000028631 9 1 0.000016184 0.000006297 -0.000035522 10 6 0.000008716 -0.000236142 -0.000495638 11 6 -0.000065787 -0.000088627 -0.000305459 12 1 -0.000000955 -0.000001522 0.000040793 13 1 0.000002095 0.000008276 0.000072341 14 1 -0.000005336 -0.000007862 -0.000025607 15 8 0.000130473 -0.000253543 -0.000632232 16 16 -0.000901494 0.000001138 0.000196557 17 8 0.000243055 0.000479488 0.001014778 18 1 -0.000018132 -0.000005310 -0.000034057 19 1 0.000011240 0.000010559 -0.000075726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014778 RMS 0.000254774 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 = 0.020176088 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 = 11.03074 # 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 2.957903 -1.078388 -0.216236 2 6 0 1.682812 -1.559573 0.089124 3 6 0 0.632708 -0.660308 0.326671 4 6 0 0.874191 0.727533 0.261906 5 6 0 2.153538 1.200893 -0.048508 6 6 0 3.194062 0.298890 -0.286794 7 1 0 -1.002909 -0.954470 1.690976 8 1 0 3.771145 -1.778985 -0.402199 9 1 0 1.505793 -2.631953 0.143018 10 6 0 -0.738211 -1.133825 0.628302 11 6 0 -0.285643 1.660313 0.471354 12 1 0 2.339036 2.272605 -0.110651 13 1 0 4.188471 0.668702 -0.530799 14 1 0 -0.065546 2.709478 0.187961 15 8 0 -1.343126 1.308010 -0.427122 16 16 0 -1.943057 -0.270875 -0.469024 17 8 0 -3.209182 -0.339320 0.257185 18 1 0 -0.661835 1.639376 1.511989 19 1 0 -0.865171 -2.222513 0.490349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424060 1.402791 0.000000 4 C 2.798540 2.431990 1.410181 0.000000 5 C 2.422861 2.803693 2.432643 1.398983 0.000000 6 C 1.399158 2.424680 2.803022 2.422108 1.397527 7 H 4.397822 3.185149 2.150140 2.897391 4.199350 8 H 1.089396 2.156542 3.410642 3.887932 3.409021 9 H 2.156676 1.088228 2.164114 3.420410 3.891910 10 C 3.791777 2.516610 1.481425 2.489727 3.777723 11 C 4.300448 3.793228 2.499917 1.503051 2.535927 12 H 3.409295 3.893087 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891654 3.408269 2.157959 14 H 4.863388 4.614252 3.444163 2.194694 2.693711 15 O 4.923232 4.200695 2.889014 2.393367 3.518733 16 S 4.973468 3.888342 2.723850 3.077006 4.373217 17 O 6.229229 5.044688 3.855903 4.220442 5.587886 18 H 4.845152 4.213690 2.892985 2.180261 3.248651 19 H 4.052675 2.663210 2.170465 3.432250 4.595941 6 7 8 9 10 6 C 0.000000 7 H 4.805939 0.000000 8 H 2.159608 5.277575 0.000000 9 H 3.409520 3.391712 2.481256 0.000000 10 C 4.284022 1.109734 4.670381 2.741431 0.000000 11 C 3.812691 2.973052 5.389750 4.662682 2.834900 12 H 2.158159 4.982817 4.307124 4.981298 4.649652 13 H 1.088646 5.875491 2.486337 4.306404 5.372599 14 H 4.081835 4.069670 5.934206 5.567946 3.926494 15 O 4.650171 3.117835 5.973770 4.895377 2.728076 16 S 5.171831 2.452912 5.910243 4.224199 1.844034 17 O 6.457923 2.702186 7.157681 5.244063 2.621958 18 H 4.460993 2.622289 5.916132 4.981660 2.911594 19 H 4.841363 1.751688 4.742234 2.430998 1.104714 11 12 13 14 15 11 C 0.000000 12 H 2.757276 0.000000 13 H 4.690981 2.483836 0.000000 14 H 1.108829 2.462122 4.772636 0.000000 15 O 1.431659 3.819543 5.569384 1.993652 0.000000 16 S 2.713084 4.993400 6.203408 3.583181 1.689542 17 O 3.548448 6.143304 7.507483 4.379773 2.581499 18 H 1.106742 3.469749 5.351696 1.803810 2.081853 19 H 3.925883 5.552858 5.911105 5.005535 3.678966 16 17 18 19 16 S 0.000000 17 O 1.461211 0.000000 18 H 3.035622 3.461033 0.000000 19 H 2.427165 3.015821 3.999910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763173 0.6988261 0.5742166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881225587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.779944418173E-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 0.000145396 0.000087556 0.000189927 2 6 0.000131047 0.000023506 -0.000202823 3 6 0.000018935 -0.000054573 -0.000304364 4 6 0.000011225 -0.000044054 -0.000105242 5 6 0.000035645 0.000017989 0.000279396 6 6 0.000142437 0.000096054 0.000440017 7 1 0.000014838 -0.000056635 -0.000059127 8 1 0.000014367 0.000012351 0.000025845 9 1 0.000015265 0.000006631 -0.000033800 10 6 0.000005555 -0.000222927 -0.000463187 11 6 -0.000064199 -0.000082285 -0.000290725 12 1 -0.000001780 -0.000002117 0.000039094 13 1 0.000000065 0.000007039 0.000068001 14 1 -0.000005176 -0.000007504 -0.000024872 15 8 0.000119989 -0.000244532 -0.000594488 16 16 -0.000836057 -0.000002853 0.000199644 17 8 0.000259102 0.000458310 0.000940438 18 1 -0.000017223 -0.000004343 -0.000032769 19 1 0.000010566 0.000012387 -0.000070965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940438 RMS 0.000238650 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 = 0.021705226 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.30004 # 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 2.962099 -1.076214 -0.211547 2 6 0 1.685492 -1.559299 0.084067 3 6 0 0.633047 -0.661821 0.318878 4 6 0 0.873807 0.726287 0.259375 5 6 0 2.154808 1.201678 -0.041420 6 6 0 3.197744 0.301499 -0.275555 7 1 0 -1.000192 -0.970638 1.681387 8 1 0 3.777020 -1.775566 -0.394783 9 1 0 1.509080 -2.632021 0.133066 10 6 0 -0.737483 -1.139396 0.616264 11 6 0 -0.287350 1.658405 0.463954 12 1 0 2.339685 2.273754 -0.098993 13 1 0 4.193518 0.672934 -0.511344 14 1 0 -0.066997 2.707397 0.180201 15 8 0 -1.340667 1.303628 -0.438608 16 16 0 -1.950147 -0.270909 -0.467882 17 8 0 -3.206419 -0.330617 0.276480 18 1 0 -0.667425 1.638321 1.503165 19 1 0 -0.862366 -2.227100 0.468312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424367 1.402941 0.000000 4 C 2.798525 2.431763 1.410089 0.000000 5 C 2.422695 2.803391 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803392 2.422247 1.397446 7 H 4.392505 3.179757 2.149248 2.900611 4.200125 8 H 1.089388 2.156515 3.410909 3.887910 3.408874 9 H 2.156516 1.088234 2.164173 3.420199 3.891614 10 C 3.791592 2.516021 1.481509 2.490863 3.778694 11 C 4.300391 3.793421 2.500326 1.502990 2.535377 12 H 3.409157 3.892785 3.421232 2.161453 1.089422 13 H 2.160044 3.409923 3.892016 3.408422 2.157947 14 H 4.862572 4.613584 3.443969 2.194579 2.693088 15 O 4.922297 4.198474 2.886577 2.392572 3.519446 16 S 4.984414 3.896468 2.728497 3.081885 4.381899 17 O 6.232551 5.047522 3.853958 4.214923 5.584957 18 H 4.845862 4.216021 2.895586 2.180415 3.246752 19 H 4.051330 2.661800 2.169951 3.432265 4.595616 6 7 8 9 10 6 C 0.000000 7 H 4.803188 0.000000 8 H 2.159624 5.270688 0.000000 9 H 3.409413 3.384366 2.481067 0.000000 10 C 4.284569 1.109947 4.669868 2.740156 0.000000 11 C 3.812341 2.983648 5.389684 4.663089 2.837871 12 H 2.158061 4.985038 4.307019 4.981002 4.650822 13 H 1.088635 5.872310 2.486405 4.306298 5.373157 14 H 4.081004 4.080729 5.933299 5.567371 3.929061 15 O 4.650594 3.127713 5.972779 4.892566 2.728545 16 S 5.183186 2.451814 5.921974 4.231103 1.843962 17 O 6.458917 2.692736 7.162883 5.249091 2.620157 18 H 4.459873 2.636126 5.916918 4.984993 2.916712 19 H 4.840624 1.751926 4.740539 2.429013 1.104801 11 12 13 14 15 11 C 0.000000 12 H 2.756243 0.000000 13 H 4.690473 2.483819 0.000000 14 H 1.108807 2.461324 4.771715 0.000000 15 O 1.431769 3.821188 5.570483 1.993922 0.000000 16 S 2.712096 5.001404 6.215895 3.582816 1.688635 17 O 3.537275 6.138647 7.509117 4.369755 2.581305 18 H 1.106716 3.466034 5.349671 1.803793 2.082248 19 H 3.927825 5.552715 5.910320 5.006483 3.676590 16 17 18 19 16 S 0.000000 17 O 1.461457 0.000000 18 H 3.029118 3.439180 0.000000 19 H 2.426192 3.021263 4.006295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816282 0.6978053 0.5734600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781609110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.781153366135E-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 0.000128772 0.000082143 0.000174444 2 6 0.000121287 0.000023256 -0.000190789 3 6 0.000015949 -0.000050014 -0.000282162 4 6 0.000009005 -0.000040663 -0.000096978 5 6 0.000026587 0.000015155 0.000264520 6 6 0.000125704 0.000087686 0.000411598 7 1 0.000014309 -0.000053488 -0.000058019 8 1 0.000012673 0.000011511 0.000023537 9 1 0.000014439 0.000006893 -0.000031841 10 6 0.000002611 -0.000209923 -0.000432178 11 6 -0.000061606 -0.000075973 -0.000275506 12 1 -0.000002534 -0.000002679 0.000037051 13 1 -0.000001838 0.000005825 0.000063704 14 1 -0.000004933 -0.000007137 -0.000024067 15 8 0.000107698 -0.000233232 -0.000553856 16 16 -0.000773504 -0.000004639 0.000201663 17 8 0.000271559 0.000434348 0.000866504 18 1 -0.000016087 -0.000003429 -0.000031270 19 1 0.000009908 0.000014361 -0.000066355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866504 RMS 0.000222611 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 = 0.023492122 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.56935 # 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 2.966155 -1.074048 -0.206914 2 6 0 1.688109 -1.559012 0.078985 3 6 0 0.633346 -0.663327 0.311116 4 6 0 0.873340 0.725038 0.256865 5 6 0 2.155941 1.202437 -0.034254 6 6 0 3.201248 0.304079 -0.264285 7 1 0 -0.997482 -0.987007 1.671672 8 1 0 3.782720 -1.772156 -0.387507 9 1 0 1.512336 -2.632059 0.123053 10 6 0 -0.736776 -1.145006 0.604188 11 6 0 -0.289102 1.656541 0.456444 12 1 0 2.340173 2.274863 -0.087201 13 1 0 4.198325 0.677117 -0.491844 14 1 0 -0.068469 2.705308 0.172162 15 8 0 -1.338297 1.299181 -0.450068 16 16 0 -1.957115 -0.270959 -0.466663 17 8 0 -3.203232 -0.321788 0.295695 18 1 0 -0.673028 1.637488 1.494234 19 1 0 -0.859568 -2.231602 0.446071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396542 0.000000 3 C 2.424674 1.403090 0.000000 4 C 2.798513 2.431538 1.409999 0.000000 5 C 2.422528 2.803086 2.432827 1.399187 0.000000 6 C 1.399211 2.424568 2.803762 2.422387 1.397365 7 H 4.387149 3.174309 2.148366 2.903919 4.200943 8 H 1.089380 2.156488 3.411178 3.887890 3.408724 9 H 2.156355 1.088241 2.164231 3.419988 3.891315 10 C 3.791388 2.515414 1.481601 2.492022 3.779670 11 C 4.300332 3.793628 2.500763 1.502930 2.534803 12 H 3.409016 3.892481 3.421239 2.161467 1.089424 13 H 2.160094 3.409883 3.892379 3.408576 2.157935 14 H 4.861704 4.612881 3.443770 2.194459 2.692439 15 O 4.921346 4.196224 2.884132 2.391806 3.520221 16 S 4.995098 3.904417 2.733017 3.086580 4.390341 17 O 6.235371 5.050040 3.851781 4.209014 5.581475 18 H 4.846647 4.218473 2.898298 2.180574 3.244782 19 H 4.049998 2.660412 2.169445 3.432272 4.595284 6 7 8 9 10 6 C 0.000000 7 H 4.800433 0.000000 8 H 2.159640 5.263745 0.000000 9 H 3.409305 3.376922 2.480877 0.000000 10 C 4.285105 1.110159 4.669328 2.738854 0.000000 11 C 3.811974 2.994482 5.389615 4.663519 2.840934 12 H 2.157962 4.987321 4.306912 4.980704 4.652004 13 H 1.088625 5.869115 2.486474 4.306191 5.373699 14 H 4.080127 4.092039 5.932333 5.566762 3.931692 15 O 4.651045 3.137609 5.971754 4.889706 2.728980 16 S 5.194260 2.450734 5.933428 4.237882 1.843883 17 O 6.459308 2.683499 7.167557 5.253926 2.618447 18 H 4.458743 2.650420 5.917797 4.988485 2.922074 19 H 4.839888 1.752180 4.738859 2.427063 1.104885 11 12 13 14 15 11 C 0.000000 12 H 2.755170 0.000000 13 H 4.689938 2.483799 0.000000 14 H 1.108787 2.460510 4.770744 0.000000 15 O 1.431880 3.822928 5.571615 1.994199 0.000000 16 S 2.711024 5.009181 6.228075 3.582352 1.687765 17 O 3.525873 6.133397 7.510065 4.359508 2.581024 18 H 1.106694 3.462162 5.347607 1.803775 2.082629 19 H 3.929783 5.552563 5.909536 5.007390 3.674055 16 17 18 19 16 S 0.000000 17 O 1.461705 0.000000 18 H 3.022609 3.417191 0.000000 19 H 2.425246 3.027006 4.012892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866592 0.6968473 0.5727620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706243077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.782278522677E-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 0.000113570 0.000076399 0.000160975 2 6 0.000112435 0.000022899 -0.000177696 3 6 0.000013346 -0.000045782 -0.000260901 4 6 0.000007368 -0.000037421 -0.000090164 5 6 0.000018373 0.000012106 0.000247799 6 6 0.000110279 0.000079410 0.000383205 7 1 0.000013836 -0.000050384 -0.000057155 8 1 0.000011073 0.000010688 0.000021598 9 1 0.000013677 0.000007086 -0.000029704 10 6 -0.000000168 -0.000197009 -0.000402248 11 6 -0.000058196 -0.000069702 -0.000259739 12 1 -0.000003210 -0.000003196 0.000034739 13 1 -0.000003628 0.000004637 0.000059424 14 1 -0.000004627 -0.000006765 -0.000023170 15 8 0.000094305 -0.000220049 -0.000511330 16 16 -0.000713520 -0.000004745 0.000202684 17 8 0.000280614 0.000407917 0.000793101 18 1 -0.000014791 -0.000002580 -0.000029588 19 1 0.000009264 0.000016492 -0.000061831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793101 RMS 0.000206664 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 = 0.025600895 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.83866 # 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 2.970089 -1.071895 -0.202294 2 6 0 1.690676 -1.558714 0.073903 3 6 0 0.633607 -0.664827 0.303366 4 6 0 0.872792 0.723781 0.254343 5 6 0 2.156935 1.203163 -0.027047 6 6 0 3.204584 0.306621 -0.252982 7 1 0 -0.994771 -1.003613 1.661796 8 1 0 3.788275 -1.768761 -0.380284 9 1 0 1.515579 -2.632070 0.113026 10 6 0 -0.736090 -1.150659 0.592037 11 6 0 -0.290886 1.654724 0.448825 12 1 0 2.340497 2.275926 -0.075337 13 1 0 4.202904 0.681242 -0.472293 14 1 0 -0.069944 2.703214 0.163837 15 8 0 -1.336046 1.294695 -0.461460 16 16 0 -1.963972 -0.271009 -0.465369 17 8 0 -3.199630 -0.312866 0.314827 18 1 0 -0.678592 1.636883 1.485211 19 1 0 -0.856778 -2.236017 0.423564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424983 1.403240 0.000000 4 C 2.798504 2.431312 1.409910 0.000000 5 C 2.422357 2.802776 2.432917 1.399289 0.000000 6 C 1.399236 2.424509 2.804132 2.422531 1.397284 7 H 4.381736 3.168780 2.147492 2.907337 4.201821 8 H 1.089372 2.156461 3.411448 3.887873 3.408574 9 H 2.156194 1.088247 2.164289 3.419778 3.891011 10 C 3.791164 2.514789 1.481699 2.493203 3.780652 11 C 4.300274 3.793855 2.501232 1.502871 2.534204 12 H 3.408872 3.892172 3.421245 2.161481 1.089426 13 H 2.160144 3.409842 3.892741 3.408732 2.157923 14 H 4.860792 4.612148 3.443567 2.194333 2.691762 15 O 4.920438 4.193997 2.881704 2.391084 3.521081 16 S 5.005555 3.912218 2.737419 3.091087 4.398543 17 O 6.237706 5.052255 3.849378 4.202727 5.577456 18 H 4.847476 4.221026 2.901119 2.180730 3.242723 19 H 4.048677 2.659046 2.168947 3.432266 4.594940 6 7 8 9 10 6 C 0.000000 7 H 4.797674 0.000000 8 H 2.159655 5.256717 0.000000 9 H 3.409194 3.369335 2.480686 0.000000 10 C 4.285631 1.110370 4.668761 2.737524 0.000000 11 C 3.811590 3.005579 5.389547 4.663976 2.844097 12 H 2.157862 4.989691 4.306802 4.980401 4.653198 13 H 1.088614 5.865910 2.486543 4.306083 5.374227 14 H 4.079207 4.103627 5.931314 5.566123 3.934392 15 O 4.651567 3.147523 5.970763 4.886848 2.729388 16 S 5.205068 2.449671 5.944648 4.244576 1.843797 17 O 6.459112 2.674483 7.171724 5.258576 2.616825 18 H 4.457575 2.665215 5.918732 4.992117 2.927705 19 H 4.839151 1.752449 4.737195 2.425153 1.104966 11 12 13 14 15 11 C 0.000000 12 H 2.754054 0.000000 13 H 4.689378 2.483777 0.000000 14 H 1.108768 2.459676 4.769724 0.000000 15 O 1.431991 3.824771 5.572827 1.994476 0.000000 16 S 2.709873 5.016717 6.239967 3.581793 1.686931 17 O 3.514279 6.127567 7.510347 4.349077 2.580662 18 H 1.106676 3.458119 5.345472 1.803758 2.082994 19 H 3.931759 5.552395 5.908751 5.008250 3.671361 16 17 18 19 16 S 0.000000 17 O 1.461953 0.000000 18 H 3.016125 3.395136 0.000000 19 H 2.424322 3.033033 4.019726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914089 0.6959474 0.5721171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651506168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.783320064369E-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 0.000099534 0.000070411 0.000149005 2 6 0.000104245 0.000022465 -0.000163818 3 6 0.000011069 -0.000041830 -0.000240313 4 6 0.000006309 -0.000034244 -0.000084370 5 6 0.000010988 0.000008965 0.000229730 6 6 0.000096032 0.000071265 0.000354782 7 1 0.000013411 -0.000047296 -0.000056513 8 1 0.000009544 0.000009871 0.000019934 9 1 0.000012957 0.000007213 -0.000027433 10 6 -0.000002802 -0.000184091 -0.000373069 11 6 -0.000054156 -0.000063504 -0.000243402 12 1 -0.000003802 -0.000003660 0.000032223 13 1 -0.000005312 0.000003485 0.000055143 14 1 -0.000004273 -0.000006388 -0.000022165 15 8 0.000080426 -0.000205380 -0.000467754 16 16 -0.000655785 -0.000003665 0.000202706 17 8 0.000286374 0.000379404 0.000720408 18 1 -0.000013391 -0.000001803 -0.000027760 19 1 0.000008630 0.000018783 -0.000057336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720408 RMS 0.000190831 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 = 0.028112202 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.10797 # 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 2.973915 -1.069760 -0.197649 2 6 0 1.693204 -1.558409 0.068845 3 6 0 0.633833 -0.666324 0.295613 4 6 0 0.872164 0.722515 0.251780 5 6 0 2.157794 1.203850 -0.019829 6 6 0 3.207760 0.309120 -0.241645 7 1 0 -0.992056 -1.020488 1.651728 8 1 0 3.793706 -1.765387 -0.373039 9 1 0 1.518822 -2.632056 0.103032 10 6 0 -0.735421 -1.156358 0.579782 11 6 0 -0.292690 1.652958 0.441096 12 1 0 2.340653 2.276935 -0.063457 13 1 0 4.207262 0.685303 -0.452688 14 1 0 -0.071410 2.701117 0.155224 15 8 0 -1.333940 1.290196 -0.472747 16 16 0 -1.970726 -0.271046 -0.463998 17 8 0 -3.195616 -0.303883 0.333875 18 1 0 -0.684073 1.636510 1.476109 19 1 0 -0.853994 -2.240335 0.400732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425295 1.403391 0.000000 4 C 2.798499 2.431088 1.409821 0.000000 5 C 2.422185 2.802460 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804503 2.422679 1.397202 7 H 4.376249 3.163147 2.146624 2.910881 4.202777 8 H 1.089364 2.156434 3.411720 3.887861 3.408421 9 H 2.156032 1.088254 2.164347 3.419567 3.890701 10 C 3.790920 2.514145 1.481804 2.494409 3.781641 11 C 4.300221 3.794103 2.501735 1.502813 2.533578 12 H 3.408724 3.891858 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893102 3.408891 2.157911 14 H 4.859840 4.611387 3.443361 2.194202 2.691059 15 O 4.919623 4.191834 2.879319 2.390417 3.522044 16 S 5.015812 3.919900 2.741712 3.095404 4.406505 17 O 6.239568 5.054171 3.846753 4.196078 5.572914 18 H 4.848324 4.223665 2.904047 2.180881 3.240561 19 H 4.047369 2.657704 2.168453 3.432242 4.594578 6 7 8 9 10 6 C 0.000000 7 H 4.794911 0.000000 8 H 2.159670 5.249579 0.000000 9 H 3.409081 3.361565 2.480495 0.000000 10 C 4.286146 1.110581 4.668167 2.736163 0.000000 11 C 3.811192 3.016961 5.389483 4.664462 2.847367 12 H 2.157759 4.992175 4.306689 4.980093 4.654406 13 H 1.088604 5.862695 2.486615 4.305973 5.374740 14 H 4.078248 4.115514 5.930248 5.565456 3.937166 15 O 4.652199 3.157457 5.969864 4.884038 2.729774 16 S 5.215626 2.448623 5.955670 4.251216 1.843701 17 O 6.458345 2.665696 7.175399 5.263041 2.615290 18 H 4.456345 2.680546 5.919692 4.995872 2.933623 19 H 4.838410 1.752735 4.735547 2.423288 1.105045 11 12 13 14 15 11 C 0.000000 12 H 2.752893 0.000000 13 H 4.688792 2.483752 0.000000 14 H 1.108750 2.458820 4.768658 0.000000 15 O 1.432099 3.826723 5.574156 1.994750 0.000000 16 S 2.708651 5.024006 6.251582 3.581144 1.686135 17 O 3.502528 6.121174 7.509979 4.338503 2.580226 18 H 1.106663 3.453893 5.343240 1.803742 2.083338 19 H 3.933754 5.552204 5.907960 5.009058 3.668510 16 17 18 19 16 S 0.000000 17 O 1.462202 0.000000 18 H 3.009694 3.373080 0.000000 19 H 2.423417 3.039328 4.026814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958739 0.6951022 0.5715209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614253285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.784278277866E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-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 0.000086419 0.000064213 0.000138071 2 6 0.000096601 0.000021962 -0.000149426 3 6 0.000009078 -0.000038057 -0.000220232 4 6 0.000005786 -0.000031113 -0.000079193 5 6 0.000004452 0.000005813 0.000210722 6 6 0.000082831 0.000063367 0.000326322 7 1 0.000013022 -0.000044179 -0.000056065 8 1 0.000008072 0.000009059 0.000018469 9 1 0.000012262 0.000007279 -0.000025063 10 6 -0.000005354 -0.000171160 -0.000344345 11 6 -0.000049628 -0.000057397 -0.000226479 12 1 -0.000004302 -0.000004066 0.000029554 13 1 -0.000006884 0.000002372 0.000050868 14 1 -0.000003891 -0.000006011 -0.000021045 15 8 0.000066564 -0.000189662 -0.000423880 16 16 -0.000600117 -0.000001777 0.000201820 17 8 0.000289018 0.000349230 0.000648541 18 1 -0.000011944 -0.000001107 -0.000025815 19 1 0.000008014 0.000021234 -0.000052824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648541 RMS 0.000175152 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 = 0.031130672 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.37727 # 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 2.977646 -1.067650 -0.192947 2 6 0 1.695701 -1.558099 0.063833 3 6 0 0.634028 -0.667817 0.287845 4 6 0 0.871459 0.721238 0.249155 5 6 0 2.158518 1.204495 -0.012631 6 6 0 3.210782 0.311570 -0.230275 7 1 0 -0.989333 -1.037660 1.641437 8 1 0 3.799031 -1.762041 -0.365706 9 1 0 1.522074 -2.632021 0.093110 10 6 0 -0.734770 -1.162103 0.567395 11 6 0 -0.294504 1.651247 0.433260 12 1 0 2.340642 2.277887 -0.051612 13 1 0 4.211407 0.689291 -0.433031 14 1 0 -0.072851 2.699021 0.146322 15 8 0 -1.331999 1.285706 -0.483903 16 16 0 -1.977385 -0.271057 -0.462551 17 8 0 -3.191195 -0.294871 0.352838 18 1 0 -0.689434 1.636371 1.466940 19 1 0 -0.851215 -2.244547 0.377522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425608 1.403543 0.000000 4 C 2.798500 2.430864 1.409733 0.000000 5 C 2.422009 2.802137 2.433087 1.399496 0.000000 6 C 1.399283 2.424383 2.804873 2.422831 1.397120 7 H 4.370673 3.157388 2.145762 2.914570 4.203828 8 H 1.089357 2.156408 3.411994 3.887854 3.408267 9 H 2.155870 1.088261 2.164404 3.419356 3.890385 10 C 3.790656 2.513479 1.481915 2.495641 3.782636 11 C 4.300174 3.794376 2.502273 1.502757 2.532928 12 H 3.408573 3.891538 3.421248 2.161507 1.089431 13 H 2.160243 3.409753 3.893463 3.409054 2.157898 14 H 4.858852 4.610601 3.443153 2.194064 2.690331 15 O 4.918941 4.189774 2.876996 2.389816 3.523124 16 S 5.025891 3.927482 2.745904 3.099530 4.414225 17 O 6.240968 5.055791 3.843910 4.189080 5.567863 18 H 4.849169 4.226372 2.907078 2.181022 3.238284 19 H 4.046072 2.656387 2.167963 3.432196 4.594193 6 7 8 9 10 6 C 0.000000 7 H 4.792149 0.000000 8 H 2.159686 5.242307 0.000000 9 H 3.408964 3.353575 2.480304 0.000000 10 C 4.286650 1.110790 4.667543 2.734767 0.000000 11 C 3.810779 3.028646 5.389426 4.664980 2.850748 12 H 2.157653 4.994797 4.306574 4.979779 4.655627 13 H 1.088593 5.859477 2.486688 4.305862 5.375238 14 H 4.077253 4.127722 5.929141 5.564766 3.940015 15 O 4.652969 3.167415 5.969104 4.881317 2.730142 16 S 5.225943 2.447589 5.966523 4.257831 1.843595 17 O 6.457020 2.657146 7.178591 5.267318 2.613839 18 H 4.455034 2.696448 5.920652 4.999735 2.939846 19 H 4.837662 1.753036 4.733919 2.421472 1.105123 11 12 13 14 15 11 C 0.000000 12 H 2.751685 0.000000 13 H 4.688182 2.483724 0.000000 14 H 1.108735 2.457941 4.767550 0.000000 15 O 1.432202 3.828784 5.575630 1.995018 0.000000 16 S 2.707364 5.031038 6.262930 3.580410 1.685375 17 O 3.490654 6.114236 7.508974 4.327829 2.579723 18 H 1.106656 3.449479 5.340889 1.803727 2.083661 19 H 3.935765 5.551984 5.907161 5.009807 3.665501 16 17 18 19 16 S 0.000000 17 O 1.462451 0.000000 18 H 3.003337 3.351079 0.000000 19 H 2.422529 3.045875 4.034171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000498 0.6943085 0.5709696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591796862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.785153620710E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 0.000074073 0.000057903 0.000127786 2 6 0.000089343 0.000021410 -0.000134738 3 6 0.000007330 -0.000034462 -0.000200482 4 6 0.000005757 -0.000027979 -0.000074314 5 6 -0.000001257 0.000002742 0.000191140 6 6 0.000070611 0.000055732 0.000297861 7 1 0.000012665 -0.000041013 -0.000055802 8 1 0.000006638 0.000008258 0.000017123 9 1 0.000011580 0.000007293 -0.000022642 10 6 -0.000007796 -0.000158177 -0.000315855 11 6 -0.000044785 -0.000051429 -0.000209051 12 1 -0.000004712 -0.000004410 0.000026809 13 1 -0.000008352 0.000001308 0.000046594 14 1 -0.000003495 -0.000005642 -0.000019805 15 8 0.000053157 -0.000173210 -0.000380278 16 16 -0.000546358 0.000000471 0.000199985 17 8 0.000288675 0.000317857 0.000577704 18 1 -0.000010484 -0.000000499 -0.000023793 19 1 0.000007411 0.000023846 -0.000048242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577704 RMS 0.000159674 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 = 0.034799887 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.64658 # 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 2.981290 -1.065570 -0.188159 2 6 0 1.698172 -1.557787 0.058886 3 6 0 0.634192 -0.669308 0.280052 4 6 0 0.870680 0.719951 0.246448 5 6 0 2.159111 1.205095 -0.005476 6 6 0 3.213655 0.313966 -0.218873 7 1 0 -0.986600 -1.055155 1.630894 8 1 0 3.804263 -1.758731 -0.358231 9 1 0 1.525343 -2.631967 0.083299 10 6 0 -0.734135 -1.167896 0.554851 11 6 0 -0.296318 1.649594 0.425318 12 1 0 2.340463 2.278778 -0.039844 13 1 0 4.215344 0.693201 -0.413326 14 1 0 -0.074256 2.696927 0.137136 15 8 0 -1.330239 1.281245 -0.494903 16 16 0 -1.983953 -0.271033 -0.461027 17 8 0 -3.186371 -0.285860 0.371713 18 1 0 -0.694646 1.636470 1.457717 19 1 0 -0.848441 -2.248642 0.353887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425925 1.403697 0.000000 4 C 2.798507 2.430640 1.409643 0.000000 5 C 2.421832 2.801807 2.433164 1.399602 0.000000 6 C 1.399305 2.424314 2.805242 2.422990 1.397037 7 H 4.364998 3.151484 2.144905 2.918420 4.204989 8 H 1.089349 2.156381 3.412271 3.887854 3.408112 9 H 2.155706 1.088268 2.164461 3.419145 3.890062 10 C 3.790371 2.512790 1.482033 2.496899 3.783639 11 C 4.300137 3.794675 2.502850 1.502703 2.532251 12 H 3.408419 3.891211 3.421243 2.161520 1.089434 13 H 2.160292 3.409704 3.893822 3.409222 2.157886 14 H 4.857834 4.609795 3.442943 2.193920 2.689577 15 O 4.918426 4.187847 2.874753 2.389288 3.524330 16 S 5.035809 3.934983 2.750001 3.103465 4.421703 17 O 6.241910 5.057116 3.840851 4.181747 5.562319 18 H 4.849992 4.229135 2.910209 2.181152 3.235884 19 H 4.044788 2.655099 2.167476 3.432122 4.593780 6 7 8 9 10 6 C 0.000000 7 H 4.789391 0.000000 8 H 2.159702 5.234883 0.000000 9 H 3.408845 3.345332 2.480113 0.000000 10 C 4.287144 1.110999 4.666889 2.733332 0.000000 11 C 3.810353 3.040653 5.389378 4.665532 2.854245 12 H 2.157546 4.997582 4.306456 4.979458 4.656864 13 H 1.088582 5.856261 2.486764 4.305749 5.375722 14 H 4.076224 4.140266 5.928000 5.564056 3.942941 15 O 4.653901 3.177400 5.968521 4.878719 2.730498 16 S 5.236028 2.446568 5.977228 4.264441 1.843479 17 O 6.455146 2.648838 7.181304 5.271399 2.612468 18 H 4.453626 2.712945 5.921590 5.003691 2.946387 19 H 4.836904 1.753353 4.732312 2.419712 1.105199 11 12 13 14 15 11 C 0.000000 12 H 2.750429 0.000000 13 H 4.687548 2.483691 0.000000 14 H 1.108722 2.457038 4.766402 0.000000 15 O 1.432299 3.830954 5.577270 1.995275 0.000000 16 S 2.706017 5.037808 6.274018 3.579599 1.684653 17 O 3.478687 6.106770 7.507345 4.317094 2.579160 18 H 1.106655 3.444871 5.338404 1.803715 2.083960 19 H 3.937790 5.551727 5.906350 5.010489 3.662333 16 17 18 19 16 S 0.000000 17 O 1.462698 0.000000 18 H 2.997075 3.329182 0.000000 19 H 2.421654 3.052662 4.041805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039311 0.6935642 0.5704600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581891000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.785946758975E-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 0.000062392 0.000051552 0.000117849 2 6 0.000082368 0.000020835 -0.000120002 3 6 0.000005770 -0.000031018 -0.000180976 4 6 0.000006185 -0.000024838 -0.000069508 5 6 -0.000006156 -0.000000177 0.000171343 6 6 0.000059294 0.000048422 0.000269438 7 1 0.000012332 -0.000037778 -0.000055693 8 1 0.000005236 0.000007472 0.000015848 9 1 0.000010896 0.000007254 -0.000020211 10 6 -0.000010136 -0.000145157 -0.000287390 11 6 -0.000039762 -0.000045642 -0.000191166 12 1 -0.000005029 -0.000004696 0.000024033 13 1 -0.000009711 0.000000299 0.000042322 14 1 -0.000003096 -0.000005282 -0.000018450 15 8 0.000040551 -0.000156383 -0.000337457 16 16 -0.000494348 0.000002773 0.000197209 17 8 0.000285433 0.000285735 0.000508092 18 1 -0.000009044 0.000000021 -0.000021722 19 1 0.000006824 0.000026606 -0.000043562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508092 RMS 0.000144449 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 = 0.039301373 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.91589 # 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 2.984850 -1.063524 -0.183263 2 6 0 1.700622 -1.557475 0.054023 3 6 0 0.634328 -0.670794 0.272230 4 6 0 0.869829 0.718652 0.243647 5 6 0 2.159574 1.205647 0.001615 6 6 0 3.216382 0.316303 -0.207443 7 1 0 -0.983857 -1.072993 1.620071 8 1 0 3.809407 -1.755464 -0.350569 9 1 0 1.528632 -2.631896 0.073632 10 6 0 -0.733515 -1.173734 0.542129 11 6 0 -0.298124 1.648005 0.417274 12 1 0 2.340120 2.279606 -0.028191 13 1 0 4.219074 0.697026 -0.393580 14 1 0 -0.075614 2.694839 0.127669 15 8 0 -1.328673 1.276833 -0.505732 16 16 0 -1.990434 -0.270965 -0.459427 17 8 0 -3.181146 -0.276878 0.390501 18 1 0 -0.699684 1.636809 1.448449 19 1 0 -0.845672 -2.252605 0.329787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396257 0.000000 3 C 2.426245 1.403852 0.000000 4 C 2.798521 2.430418 1.409553 0.000000 5 C 2.421651 2.801469 2.433236 1.399710 0.000000 6 C 1.399327 2.424240 2.805610 2.423155 1.396953 7 H 4.359214 3.145419 2.144053 2.922446 4.206277 8 H 1.089342 2.156355 3.412552 3.887861 3.407955 9 H 2.155541 1.088276 2.164519 3.418933 3.889731 10 C 3.790064 2.512077 1.482157 2.498185 3.784650 11 C 4.300111 3.795003 2.503465 1.502650 2.531548 12 H 3.408261 3.890876 3.421233 2.161534 1.089438 13 H 2.160342 3.409652 3.894180 3.409395 2.157873 14 H 4.856791 4.608972 3.442732 2.193770 2.688801 15 O 4.918103 4.186079 2.872603 2.388837 3.525668 16 S 5.045579 3.942415 2.754008 3.107210 4.428940 17 O 6.242398 5.058143 3.837578 4.174092 5.556294 18 H 4.850780 4.231943 2.913436 2.181268 3.233355 19 H 4.043518 2.653840 2.166989 3.432016 4.593333 6 7 8 9 10 6 C 0.000000 7 H 4.786644 0.000000 8 H 2.159719 5.227291 0.000000 9 H 3.408722 3.336803 2.479922 0.000000 10 C 4.287629 1.111206 4.666204 2.731856 0.000000 11 C 3.809915 3.052996 5.389341 4.666121 2.857860 12 H 2.157435 5.000551 4.306335 4.979130 4.658117 13 H 1.088572 5.853055 2.486842 4.305634 5.376192 14 H 4.075165 4.153159 5.926829 5.563329 3.945943 15 O 4.655010 3.187416 5.968146 4.876271 2.730843 16 S 5.245885 2.445559 5.987799 4.271062 1.843353 17 O 6.452734 2.640781 7.183539 5.275275 2.611176 18 H 4.452110 2.730061 5.922489 5.007729 2.953254 19 H 4.836134 1.753686 4.730729 2.418015 1.105274 11 12 13 14 15 11 C 0.000000 12 H 2.749125 0.000000 13 H 4.686889 2.483655 0.000000 14 H 1.108712 2.456111 4.765219 0.000000 15 O 1.432389 3.833229 5.579091 1.995519 0.000000 16 S 2.704619 5.044311 6.284849 3.578716 1.683968 17 O 3.466657 6.098794 7.505101 4.306334 2.578547 18 H 1.106661 3.440066 5.335770 1.803705 2.084234 19 H 3.939825 5.551429 5.905526 5.011092 3.659004 16 17 18 19 16 S 0.000000 17 O 1.462945 0.000000 18 H 2.990924 3.307432 0.000000 19 H 2.420792 3.059677 4.049723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075115 0.6928675 0.5699897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582685052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.786658588374E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.000051299 0.000045236 0.000108001 2 6 0.000075598 0.000020249 -0.000105430 3 6 0.000004376 -0.000027724 -0.000161658 4 6 0.000007021 -0.000021677 -0.000064586 5 6 -0.000010271 -0.000002898 0.000151632 6 6 0.000048841 0.000041483 0.000241136 7 1 0.000012020 -0.000034456 -0.000055720 8 1 0.000003863 0.000006706 0.000014598 9 1 0.000010206 0.000007171 -0.000017798 10 6 -0.000012388 -0.000132124 -0.000258828 11 6 -0.000034673 -0.000040075 -0.000172910 12 1 -0.000005257 -0.000004922 0.000021267 13 1 -0.000010955 -0.000000649 0.000038065 14 1 -0.000002708 -0.000004936 -0.000016985 15 8 0.000029005 -0.000139491 -0.000295816 16 16 -0.000444037 0.000004853 0.000193543 17 8 0.000279456 0.000253306 0.000439873 18 1 -0.000007652 0.000000448 -0.000019632 19 1 0.000006253 0.000029500 -0.000038750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444037 RMS 0.000129540 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 = 0.044907585 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.18520 # 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 2.988331 -1.061518 -0.178241 2 6 0 1.703052 -1.557166 0.049262 3 6 0 0.634437 -0.672275 0.264375 4 6 0 0.868909 0.717345 0.240740 5 6 0 2.159910 1.206149 0.008623 6 6 0 3.218965 0.318579 -0.195989 7 1 0 -0.981107 -1.091192 1.608943 8 1 0 3.814467 -1.752247 -0.342685 9 1 0 1.531941 -2.631811 0.064140 10 6 0 -0.732912 -1.179614 0.529213 11 6 0 -0.299916 1.646483 0.409131 12 1 0 2.339614 2.280370 -0.016683 13 1 0 4.222600 0.700761 -0.373805 14 1 0 -0.076917 2.692761 0.117926 15 8 0 -1.327310 1.272484 -0.516375 16 16 0 -1.996830 -0.270847 -0.457749 17 8 0 -3.175525 -0.267952 0.409197 18 1 0 -0.704529 1.637389 1.439146 19 1 0 -0.842908 -2.256419 0.305187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396197 0.000000 3 C 2.426568 1.404010 0.000000 4 C 2.798544 2.430197 1.409460 0.000000 5 C 2.421469 2.801122 2.433301 1.399819 0.000000 6 C 1.399347 2.424162 2.805977 2.423327 1.396869 7 H 4.353314 3.139179 2.143207 2.926660 4.207706 8 H 1.089335 2.156329 3.412836 3.887876 3.407797 9 H 2.155375 1.088284 2.164576 3.418720 3.889392 10 C 3.789734 2.511338 1.482287 2.499499 3.785670 11 C 4.300098 3.795360 2.504118 1.502599 2.530820 12 H 3.408100 3.890533 3.421218 2.161548 1.089442 13 H 2.160391 3.409596 3.894536 3.409573 2.157859 14 H 4.855726 4.608133 3.442520 2.193613 2.688003 15 O 4.917993 4.184490 2.870559 2.388468 3.527142 16 S 5.055207 3.949785 2.757930 3.110766 4.435934 17 O 6.242431 5.058868 3.834093 4.166129 5.549802 18 H 4.851521 4.234786 2.916756 2.181368 3.230694 19 H 4.042262 2.652615 2.166502 3.431872 4.592848 6 7 8 9 10 6 C 0.000000 7 H 4.783914 0.000000 8 H 2.159736 5.219519 0.000000 9 H 3.408595 3.327962 2.479731 0.000000 10 C 4.288103 1.111412 4.665487 2.730335 0.000000 11 C 3.809465 3.065686 5.389317 4.666747 2.861595 12 H 2.157321 5.003726 4.306213 4.978794 4.659389 13 H 1.088561 5.849867 2.486923 4.305517 5.376648 14 H 4.074080 4.166412 5.925633 5.562589 3.949022 15 O 4.656307 3.197467 5.968001 4.873996 2.731180 16 S 5.255517 2.444561 5.998247 4.277704 1.843215 17 O 6.449789 2.632981 7.185294 5.278933 2.609960 18 H 4.450476 2.747814 5.923334 5.011838 2.960454 19 H 4.835350 1.754034 4.729173 2.416388 1.105350 11 12 13 14 15 11 C 0.000000 12 H 2.747772 0.000000 13 H 4.686207 2.483614 0.000000 14 H 1.108705 2.455160 4.764002 0.000000 15 O 1.432471 3.835604 5.581102 1.995747 0.000000 16 S 2.703174 5.050544 6.295425 3.577770 1.683319 17 O 3.454589 6.090326 7.502250 4.295583 2.577892 18 H 1.106673 3.435065 5.332980 1.803699 2.084484 19 H 3.941864 5.551081 5.904686 5.011607 3.655512 16 17 18 19 16 S 0.000000 17 O 1.463190 0.000000 18 H 2.984898 3.285870 0.000000 19 H 2.419939 3.066908 4.057926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107844 0.6922172 0.5695568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592704191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.787290244477E-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=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-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 0.000040738 0.000039016 0.000098049 2 6 0.000069006 0.000019665 -0.000091208 3 6 0.000003113 -0.000024566 -0.000142503 4 6 0.000008203 -0.000018517 -0.000059408 5 6 -0.000013618 -0.000005386 0.000132247 6 6 0.000039216 0.000034963 0.000213058 7 1 0.000011728 -0.000031036 -0.000055866 8 1 0.000002518 0.000005965 0.000013339 9 1 0.000009507 0.000007050 -0.000015442 10 6 -0.000014546 -0.000119121 -0.000230083 11 6 -0.000029612 -0.000034775 -0.000154376 12 1 -0.000005396 -0.000005093 0.000018545 13 1 -0.000012081 -0.000001531 0.000033837 14 1 -0.000002340 -0.000004611 -0.000015422 15 8 0.000018703 -0.000122804 -0.000255678 16 16 -0.000395401 0.000006494 0.000189018 17 8 0.000270889 0.000220991 0.000373234 18 1 -0.000006327 0.000000784 -0.000017551 19 1 0.000005701 0.000032513 -0.000033788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395401 RMS 0.000115016 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 = 0.052007584 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.45451 # 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 2.991731 -1.059555 -0.173079 2 6 0 1.705461 -1.556861 0.044616 3 6 0 0.634520 -0.673748 0.256487 4 6 0 0.867923 0.716030 0.237722 5 6 0 2.160122 1.206602 0.015534 6 6 0 3.221405 0.320789 -0.184518 7 1 0 -0.978350 -1.109763 1.597486 8 1 0 3.819444 -1.749086 -0.334551 9 1 0 1.535269 -2.631715 0.054851 10 6 0 -0.732324 -1.185532 0.516088 11 6 0 -0.301688 1.645032 0.400895 12 1 0 2.338949 2.281069 -0.005347 13 1 0 4.225922 0.704401 -0.354013 14 1 0 -0.078157 2.690697 0.107915 15 8 0 -1.326155 1.268213 -0.526823 16 16 0 -2.003144 -0.270673 -0.455993 17 8 0 -3.169511 -0.259106 0.427801 18 1 0 -0.709170 1.638214 1.429817 19 1 0 -0.840149 -2.260068 0.280059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426895 1.404170 0.000000 4 C 2.798575 2.429978 1.409366 0.000000 5 C 2.421284 2.800766 2.433359 1.399931 0.000000 6 C 1.399368 2.424078 2.806343 2.423506 1.396784 7 H 4.347294 3.132753 2.142367 2.931075 4.209290 8 H 1.089327 2.156302 3.413124 3.887900 3.407638 9 H 2.155208 1.088293 2.164634 3.418507 3.889044 10 C 3.789381 2.510571 1.482423 2.500843 3.786700 11 C 4.300099 3.795748 2.504811 1.502551 2.530066 12 H 3.407936 3.890181 3.421196 2.161562 1.089447 13 H 2.160441 3.409535 3.894890 3.409757 2.157846 14 H 4.854644 4.607282 3.442306 2.193451 2.687186 15 O 4.918107 4.183095 2.868629 2.388182 3.528750 16 S 5.064697 3.957100 2.761769 3.114136 4.442686 17 O 6.242009 5.059284 3.830395 4.157870 5.542855 18 H 4.852206 4.237656 2.920167 2.181452 3.227897 19 H 4.041023 2.651427 2.166014 3.431684 4.592319 6 7 8 9 10 6 C 0.000000 7 H 4.781209 0.000000 8 H 2.159755 5.211557 0.000000 9 H 3.408464 3.318786 2.479541 0.000000 10 C 4.288568 1.111616 4.664737 2.728766 0.000000 11 C 3.809004 3.078733 5.389308 4.667411 2.865450 12 H 2.157204 5.007124 4.306087 4.978451 4.660680 13 H 1.088550 5.846707 2.487006 4.305398 5.377092 14 H 4.072971 4.180031 5.924419 5.561837 3.952175 15 O 4.657798 3.207557 5.968102 4.871912 2.731512 16 S 5.264924 2.443573 6.008575 4.284372 1.843066 17 O 6.446317 2.625445 7.186564 5.282359 2.608819 18 H 4.448719 2.766216 5.924115 5.016007 2.967992 19 H 4.834550 1.754398 4.727648 2.414840 1.105425 11 12 13 14 15 11 C 0.000000 12 H 2.746369 0.000000 13 H 4.685501 2.483569 0.000000 14 H 1.108701 2.454186 4.762756 0.000000 15 O 1.432545 3.838073 5.583306 1.995959 0.000000 16 S 2.701690 5.056505 6.305745 3.576769 1.682706 17 O 3.442509 6.081384 7.498800 4.284872 2.577202 18 H 1.106692 3.429867 5.330026 1.803696 2.084709 19 H 3.943899 5.550680 5.903829 5.012019 3.651852 16 17 18 19 16 S 0.000000 17 O 1.463434 0.000000 18 H 2.979009 3.264527 0.000000 19 H 2.419095 3.074346 4.066411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137434 0.6916127 0.5691600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610812272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.787843104531E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 0.000030702 0.000032964 0.000087854 2 6 0.000062552 0.000019093 -0.000077500 3 6 0.000001966 -0.000021561 -0.000123525 4 6 0.000009683 -0.000015360 -0.000053901 5 6 -0.000016241 -0.000007616 0.000113408 6 6 0.000030403 0.000028881 0.000185317 7 1 0.000011455 -0.000027510 -0.000056114 8 1 0.000001205 0.000005257 0.000012045 9 1 0.000008797 0.000006896 -0.000013168 10 6 -0.000016605 -0.000106206 -0.000201114 11 6 -0.000024660 -0.000029780 -0.000135672 12 1 -0.000005452 -0.000005210 0.000015902 13 1 -0.000013088 -0.000002344 0.000029656 14 1 -0.000002000 -0.000004309 -0.000013772 15 8 0.000009766 -0.000106557 -0.000217282 16 16 -0.000348466 0.000007538 0.000183673 17 8 0.000259903 0.000189170 0.000308358 18 1 -0.000005085 0.000001025 -0.000015501 19 1 0.000005166 0.000035627 -0.000028663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348466 RMS 0.000100956 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 = 0.061181900 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 = 13.72382 # 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 2.995051 -1.057641 -0.167766 2 6 0 1.707849 -1.556561 0.040100 3 6 0 0.634577 -0.675212 0.248566 4 6 0 0.866874 0.714709 0.234589 5 6 0 2.160212 1.207004 0.022337 6 6 0 3.223701 0.322930 -0.173036 7 1 0 -0.975591 -1.128717 1.585676 8 1 0 3.824334 -1.745988 -0.326149 9 1 0 1.538613 -2.631610 0.045788 10 6 0 -0.731752 -1.191483 0.502743 11 6 0 -0.303436 1.643655 0.392568 12 1 0 2.338130 2.281704 0.005795 13 1 0 4.229039 0.707943 -0.334216 14 1 0 -0.079328 2.688648 0.097642 15 8 0 -1.325211 1.264030 -0.537070 16 16 0 -2.009374 -0.270441 -0.454159 17 8 0 -3.163106 -0.250362 0.446308 18 1 0 -0.713595 1.639284 1.420467 19 1 0 -0.837394 -2.263531 0.254383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427225 1.404332 0.000000 4 C 2.798616 2.429760 1.409268 0.000000 5 C 2.421097 2.800400 2.433409 1.400046 0.000000 6 C 1.399388 2.423989 2.806706 2.423692 1.396698 7 H 4.341152 3.126133 2.141535 2.935699 4.211043 8 H 1.089320 2.156276 3.413416 3.887933 3.407478 9 H 2.155039 1.088302 2.164692 3.418293 3.888687 10 C 3.789005 2.509776 1.482565 2.502215 3.787742 11 C 4.300115 3.796167 2.505543 1.502505 2.529288 12 H 3.407769 3.889821 3.421166 2.161577 1.089453 13 H 2.160491 3.409471 3.895242 3.409947 2.157831 14 H 4.853548 4.606421 3.442091 2.193282 2.686351 15 O 4.918455 4.181903 2.866819 2.387980 3.530490 16 S 5.074049 3.964360 2.765527 3.117322 4.449195 17 O 6.241128 5.059384 3.826486 4.149328 5.535466 18 H 4.852828 4.240547 2.923664 2.181520 3.224965 19 H 4.039803 2.650281 2.165523 3.431448 4.591743 6 7 8 9 10 6 C 0.000000 7 H 4.778535 0.000000 8 H 2.159775 5.203400 0.000000 9 H 3.408330 3.309254 2.479351 0.000000 10 C 4.289025 1.111818 4.663953 2.727147 0.000000 11 C 3.808532 3.092142 5.389315 4.668114 2.869425 12 H 2.157084 5.010762 4.305960 4.978100 4.661991 13 H 1.088539 5.843584 2.487093 4.305276 5.377525 14 H 4.071841 4.194020 5.923190 5.561076 3.955399 15 O 4.659484 3.217689 5.968459 4.870033 2.731840 16 S 5.274106 2.442595 6.018785 4.291069 1.842905 17 O 6.442326 2.618184 7.187343 5.285539 2.607753 18 H 4.446835 2.785276 5.924823 5.020231 2.975868 19 H 4.833732 1.754777 4.726158 2.413380 1.105500 11 12 13 14 15 11 C 0.000000 12 H 2.744917 0.000000 13 H 4.684773 2.483519 0.000000 14 H 1.108700 2.453191 4.761483 0.000000 15 O 1.432609 3.840629 5.585703 1.996151 0.000000 16 S 2.700173 5.062192 6.315807 3.575719 1.682128 17 O 3.430438 6.071985 7.494756 4.274229 2.576485 18 H 1.106718 3.424474 5.326907 1.803698 2.084908 19 H 3.945923 5.550217 5.902953 5.012315 3.648019 16 17 18 19 16 S 0.000000 17 O 1.463674 0.000000 18 H 2.973267 3.243432 0.000000 19 H 2.418259 3.081983 4.075174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163824 0.6910534 0.5687983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636180271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.788318784341E-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 0.000021199 0.000027146 0.000077339 2 6 0.000056226 0.000018543 -0.000064448 3 6 0.000000918 -0.000018727 -0.000104769 4 6 0.000011414 -0.000012217 -0.000048030 5 6 -0.000018183 -0.000009573 0.000095290 6 6 0.000022388 0.000023248 0.000158030 7 1 0.000011200 -0.000023874 -0.000056447 8 1 -0.000000072 0.000004586 0.000010703 9 1 0.000008079 0.000006717 -0.000010998 10 6 -0.000018560 -0.000093446 -0.000171925 11 6 -0.000019883 -0.000025125 -0.000116907 12 1 -0.000005431 -0.000005279 0.000013361 13 1 -0.000013971 -0.000003084 0.000025541 14 1 -0.000001693 -0.000004035 -0.000012048 15 8 0.000002260 -0.000090938 -0.000180812 16 16 -0.000303281 0.000007882 0.000177559 17 8 0.000246672 0.000158183 0.000245426 18 1 -0.000003934 0.000001174 -0.000013502 19 1 0.000004652 0.000038819 -0.000023365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303281 RMS 0.000087460 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 = 0.073331787 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 = 13.99313 # 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 2.998286 -1.055778 -0.162297 2 6 0 1.710213 -1.556269 0.035724 3 6 0 0.634608 -0.676663 0.240616 4 6 0 0.865765 0.713386 0.231340 5 6 0 2.160184 1.207357 0.029022 6 6 0 3.225855 0.325002 -0.161550 7 1 0 -0.972832 -1.148057 1.573494 8 1 0 3.829132 -1.742960 -0.317466 9 1 0 1.541968 -2.631496 0.036972 10 6 0 -0.731197 -1.197461 0.489172 11 6 0 -0.305154 1.642356 0.384157 12 1 0 2.337162 2.282276 0.016729 13 1 0 4.231951 0.711383 -0.314432 14 1 0 -0.080425 2.686618 0.087114 15 8 0 -1.324479 1.259945 -0.547112 16 16 0 -2.015520 -0.270148 -0.452246 17 8 0 -3.156315 -0.241739 0.464715 18 1 0 -0.717799 1.640602 1.411104 19 1 0 -0.834644 -2.266787 0.228142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427558 1.404497 0.000000 4 C 2.798666 2.429545 1.409168 0.000000 5 C 2.420909 2.800026 2.433451 1.400164 0.000000 6 C 1.399408 2.423895 2.807068 2.423886 1.396611 7 H 4.334889 3.119312 2.140710 2.940542 4.212975 8 H 1.089312 2.156249 3.413711 3.887976 3.407317 9 H 2.154868 1.088312 2.164751 3.418079 3.888322 10 C 3.788605 2.508952 1.482712 2.503618 3.788795 11 C 4.300146 3.796618 2.506314 1.502462 2.528485 12 H 3.407600 3.889453 3.421130 2.161592 1.089459 13 H 2.160540 3.409401 3.895591 3.410143 2.157817 14 H 4.852442 4.605553 3.441874 2.193109 2.685501 15 O 4.919039 4.180922 2.865133 2.387862 3.532360 16 S 5.083260 3.971562 2.769204 3.120326 4.455462 17 O 6.239785 5.059162 3.822365 4.140514 5.527646 18 H 4.853384 4.243453 2.927245 2.181570 3.221899 19 H 4.038605 2.649181 2.165029 3.431156 4.591113 6 7 8 9 10 6 C 0.000000 7 H 4.775903 0.000000 8 H 2.159796 5.195045 0.000000 9 H 3.408191 3.299350 2.479161 0.000000 10 C 4.289474 1.112018 4.663135 2.725476 0.000000 11 C 3.808049 3.105917 5.389337 4.668856 2.873517 12 H 2.156960 5.014655 4.305831 4.977740 4.663324 13 H 1.088528 5.840510 2.487182 4.305153 5.377946 14 H 4.070694 4.208378 5.921949 5.560307 3.958690 15 O 4.661363 3.227863 5.969076 4.868366 2.732162 16 S 5.283059 2.441627 6.028872 4.297792 1.842732 17 O 6.437817 2.611207 7.187624 5.288456 2.606760 18 H 4.444822 2.805001 5.925455 5.024501 2.984081 19 H 4.832895 1.755171 4.724710 2.412020 1.105575 11 12 13 14 15 11 C 0.000000 12 H 2.743417 0.000000 13 H 4.684022 2.483465 0.000000 14 H 1.108702 2.452178 4.760187 0.000000 15 O 1.432663 3.843265 5.588289 1.996323 0.000000 16 S 2.698628 5.067607 6.325606 3.574628 1.681584 17 O 3.418395 6.062147 7.490126 4.263679 2.575747 18 H 1.106751 3.418891 5.323622 1.803703 2.085083 19 H 3.947924 5.549686 5.902056 5.012480 3.644009 16 17 18 19 16 S 0.000000 17 O 1.463911 0.000000 18 H 2.967679 3.222611 0.000000 19 H 2.417429 3.089813 4.084206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186957 0.6905394 0.5684712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668242283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.788719132067E-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=2.01D-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 0.000012240 0.000021606 0.000066479 2 6 0.000050048 0.000018020 -0.000052169 3 6 -0.000000037 -0.000016071 -0.000086277 4 6 0.000013342 -0.000009117 -0.000041788 5 6 -0.000019488 -0.000011252 0.000078018 6 6 0.000015171 0.000018081 0.000131308 7 1 0.000010968 -0.000020127 -0.000056851 8 1 -0.000001306 0.000003957 0.000009294 9 1 0.000007353 0.000006518 -0.000008956 10 6 -0.000020424 -0.000080903 -0.000142579 11 6 -0.000015340 -0.000020848 -0.000098203 12 1 -0.000005340 -0.000005305 0.000010934 13 1 -0.000014732 -0.000003752 0.000021535 14 1 -0.000001424 -0.000003791 -0.000010264 15 8 -0.000003816 -0.000076137 -0.000146380 16 16 -0.000259849 0.000007508 0.000170712 17 8 0.000231356 0.000128319 0.000184647 18 1 -0.000002878 0.000001228 -0.000011568 19 1 0.000004156 0.000042066 -0.000017895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259849 RMS 0.000074648 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 = 0.089936483 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 = 14.26244 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001349 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 2.765971 -1.139658 -0.433597 2 6 0 1.614122 -1.555129 0.141562 3 6 0 0.632014 -0.606652 0.667620 4 6 0 0.934191 0.819710 0.535351 5 6 0 2.180749 1.198924 -0.125760 6 6 0 3.058480 0.273293 -0.575639 7 1 0 -1.201686 -0.464860 1.803797 8 1 0 3.505610 -1.847988 -0.807145 9 1 0 1.384864 -2.614260 0.252732 10 6 0 -0.573457 -1.047403 1.138029 11 6 0 0.020971 1.772252 0.884826 12 1 0 2.378016 2.266493 -0.230710 13 1 0 3.995362 0.552867 -1.052378 14 1 0 0.134654 2.813509 0.607915 15 8 0 -1.424109 1.184608 -0.548362 16 16 0 -1.942529 -0.165597 -0.591619 17 8 0 -3.208489 -0.652876 -0.150274 18 1 0 -0.821000 1.595788 1.544109 19 1 0 -0.834469 -2.097696 1.157259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352841 0.000000 3 C 2.459785 1.463175 0.000000 4 C 2.851912 2.501447 1.464007 0.000000 5 C 2.430270 2.824418 2.507616 1.461088 0.000000 6 C 1.449886 2.437965 2.864914 2.458754 1.352625 7 H 4.604735 3.446809 2.161819 2.796614 4.234647 8 H 1.090108 2.136243 3.460260 3.940952 3.391639 9 H 2.133765 1.089346 2.183896 3.474928 3.913701 10 C 3.691923 2.456876 1.367007 2.474335 3.772108 11 C 4.213369 3.763248 2.465713 1.365078 2.452474 12 H 3.434172 3.914960 3.480012 2.182810 1.090702 13 H 2.181498 3.396976 3.951581 3.458737 2.137483 14 H 4.861698 4.635872 3.456651 2.149363 2.707705 15 O 4.792927 4.148856 2.985778 2.620909 3.629573 16 S 4.810794 3.888203 2.899739 3.242902 4.368108 17 O 6.000949 4.914957 3.926901 4.449762 5.698565 18 H 4.925479 4.221995 2.780329 2.168084 3.457812 19 H 4.051151 2.705849 2.147913 3.467879 4.648158 6 7 8 9 10 6 C 0.000000 7 H 4.935139 0.000000 8 H 2.180219 5.557760 0.000000 9 H 3.438771 3.703507 2.491600 0.000000 10 C 4.227513 1.085023 4.589491 2.659664 0.000000 11 C 3.688671 2.709995 5.302038 4.636942 2.892734 12 H 2.134210 4.941030 4.304962 5.004179 4.643980 13 H 1.087746 6.016878 2.462540 4.306821 5.313460 14 H 4.049970 3.736796 5.924128 5.581205 3.960945 15 O 4.574368 2.881470 5.793594 4.792022 2.923934 16 S 5.020256 2.525159 5.706059 4.216684 2.375630 17 O 6.349301 2.807312 6.851196 5.010821 2.959521 18 H 4.614400 2.111547 6.008955 4.925240 2.685635 19 H 4.876430 1.794160 4.770484 2.451621 1.082410 11 12 13 14 15 11 C 0.000000 12 H 2.654120 0.000000 13 H 4.586441 2.495488 0.000000 14 H 1.083429 2.456663 4.772017 0.000000 15 O 2.118398 3.965796 5.479398 2.533779 0.000000 16 S 3.128975 4.971159 5.998920 3.824741 1.446957 17 O 4.169183 6.303825 7.359557 4.875169 2.592070 18 H 1.083841 3.719346 5.570169 1.809027 2.216133 19 H 3.972719 5.593984 5.935929 5.035961 3.745709 16 17 18 19 16 S 0.000000 17 O 1.426492 0.000000 18 H 2.986911 3.691548 0.000000 19 H 2.831850 3.071338 3.713712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974610 0.6881948 0.5905211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9634223085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.005724 -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) = -0.387054035207E-02 A.U. after 19 cycles NFock= 18 Conv=0.66D-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=8.33D-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 0.000079832 0.000012200 -0.000124665 2 6 -0.000058209 -0.000053769 -0.000014686 3 6 0.000396202 0.000076942 0.000132437 4 6 0.000493604 -0.000084007 0.000207263 5 6 0.000121934 0.000083208 0.000062530 6 6 0.000091085 -0.000133917 -0.000126289 7 1 0.000081372 -0.000062465 -0.000020378 8 1 -0.000001435 -0.000001436 -0.000015792 9 1 0.000000607 -0.000006950 -0.000016767 10 6 0.000558335 -0.000325204 0.001382317 11 6 0.000906040 0.000630197 0.001396812 12 1 0.000022659 0.000002326 -0.000011834 13 1 -0.000001401 -0.000012062 -0.000024963 14 1 0.000208796 0.000050862 0.000269355 15 8 -0.001253011 0.000182422 -0.001502417 16 16 -0.001739303 0.000004598 -0.001564853 17 8 -0.000160011 -0.000419690 -0.000114400 18 1 0.000165224 0.000089431 -0.000069639 19 1 0.000087681 -0.000032686 0.000155969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739303 RMS 0.000526862 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 = 0.000004275 at pt 15 Maximum DWI gradient std dev = 0.077359682 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 2.765822 -1.140761 -0.434689 2 6 0 1.614971 -1.555849 0.140493 3 6 0 0.632802 -0.607452 0.670698 4 6 0 0.936454 0.822283 0.538837 5 6 0 2.183832 1.199203 -0.125824 6 6 0 3.059108 0.273342 -0.576877 7 1 0 -1.201338 -0.462410 1.803279 8 1 0 3.505383 -1.848506 -0.809354 9 1 0 1.384856 -2.614941 0.250920 10 6 0 -0.563196 -1.050632 1.152826 11 6 0 0.036193 1.777370 0.900059 12 1 0 2.381241 2.266731 -0.231379 13 1 0 3.995491 0.551400 -1.055634 14 1 0 0.157205 2.820793 0.635646 15 8 0 -1.436016 1.183115 -0.560958 16 16 0 -1.949364 -0.164031 -0.598217 17 8 0 -3.209922 -0.656623 -0.151315 18 1 0 -0.819853 1.598865 1.539539 19 1 0 -0.825304 -2.100433 1.173829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351884 0.000000 3 C 2.460909 1.464660 0.000000 4 C 2.854450 2.504910 1.467561 0.000000 5 C 2.430954 2.825745 2.510805 1.462804 0.000000 6 C 1.451179 2.438460 2.866915 2.460044 1.351582 7 H 4.605108 3.448487 2.160520 2.796319 4.235773 8 H 1.090059 2.135770 3.461573 3.943366 3.391495 9 H 2.133151 1.089414 2.184447 3.478286 3.915098 10 C 3.689266 2.454480 1.363550 2.476639 3.773972 11 C 4.212827 3.765611 2.468992 1.361301 2.449300 12 H 3.435147 3.916321 3.483060 2.183362 1.090746 13 H 2.181987 3.396778 3.953586 3.460265 2.136892 14 H 4.862551 4.639531 3.461254 2.147240 2.704923 15 O 4.803310 4.159625 3.000520 2.639766 3.645943 16 S 4.818062 3.897093 2.911074 3.254789 4.377770 17 O 6.002017 4.916640 3.929969 4.455997 5.704150 18 H 4.925463 4.223495 2.780813 2.165432 3.457642 19 H 4.050245 2.705420 2.146673 3.471207 4.650978 6 7 8 9 10 6 C 0.000000 7 H 4.935369 0.000000 8 H 2.180698 5.558807 0.000000 9 H 3.439556 3.705618 2.491634 0.000000 10 C 4.226803 1.084583 4.586948 2.656201 0.000000 11 C 3.685303 2.713651 5.301353 4.640330 2.901853 12 H 2.133652 4.941954 4.304988 5.005608 4.646571 13 H 1.087814 6.017328 2.461790 4.306764 5.312762 14 H 4.047314 3.740110 5.924581 5.585905 3.971697 15 O 4.586293 2.890060 5.802573 4.800177 2.947625 16 S 5.027578 2.532935 5.712819 4.224336 2.402847 17 O 6.351903 2.809372 6.851928 5.010867 2.976774 18 H 4.613303 2.112805 6.009104 4.927214 2.689842 19 H 4.877339 1.794639 4.769835 2.449752 1.082231 11 12 13 14 15 11 C 0.000000 12 H 2.649316 0.000000 13 H 4.582989 2.495508 0.000000 14 H 1.083185 2.450521 4.768963 0.000000 15 O 2.157570 3.981746 5.490451 2.579186 0.000000 16 S 3.155361 4.979690 6.005196 3.856063 1.442122 17 O 4.191297 6.309795 7.361732 4.904006 2.588279 18 H 1.083334 3.718763 5.569528 1.806868 2.228137 19 H 3.981768 5.597201 5.936564 5.047121 3.763528 16 17 18 19 16 S 0.000000 17 O 1.425263 0.000000 18 H 2.992257 3.695761 0.000000 19 H 2.855401 3.086584 3.717335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9830025 0.6852916 0.5889669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804356215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.422712598015E-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 0.000042845 -0.000073965 -0.000187414 2 6 0.000022573 -0.000080425 -0.000084680 3 6 0.000352883 0.000025463 0.000338073 4 6 0.000533782 0.000120553 0.000422149 5 6 0.000333085 0.000067034 0.000062608 6 6 0.000119235 -0.000099796 -0.000188518 7 1 0.000065465 -0.000028150 -0.000001431 8 1 -0.000004293 -0.000005107 -0.000028158 9 1 -0.000000551 -0.000007790 -0.000022916 10 6 0.001162007 -0.000416281 0.002057556 11 6 0.001747124 0.000802728 0.002080704 12 1 0.000038675 0.000001840 -0.000009187 13 1 -0.000001065 -0.000018484 -0.000038899 14 1 0.000284749 0.000047259 0.000368503 15 8 -0.002051535 -0.000007654 -0.002296614 16 16 -0.002642045 0.000337913 -0.002441431 17 8 -0.000257880 -0.000714218 -0.000191845 18 1 0.000129924 0.000087251 -0.000062792 19 1 0.000125024 -0.000038170 0.000224292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642045 RMS 0.000818779 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 = 0.039225586 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 = 0.53844 # 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 2.765704 -1.141820 -0.435991 2 6 0 1.615777 -1.556433 0.139519 3 6 0 0.633990 -0.607976 0.673843 4 6 0 0.939143 0.824611 0.542460 5 6 0 2.187071 1.199397 -0.125598 6 6 0 3.059850 0.273201 -0.578216 7 1 0 -1.199962 -0.460137 1.804134 8 1 0 3.504897 -1.849156 -0.812011 9 1 0 1.384696 -2.615467 0.249054 10 6 0 -0.553079 -1.053379 1.167694 11 6 0 0.050912 1.782203 0.915066 12 1 0 2.384761 2.266851 -0.231744 13 1 0 3.995587 0.549864 -1.059182 14 1 0 0.180203 2.827685 0.663934 15 8 0 -1.447700 1.182102 -0.573517 16 16 0 -1.956511 -0.162535 -0.604998 17 8 0 -3.211485 -0.660804 -0.152376 18 1 0 -0.817598 1.602364 1.536428 19 1 0 -0.815440 -2.102890 1.191528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351091 0.000000 3 C 2.461894 1.465939 0.000000 4 C 2.856666 2.507901 1.470607 0.000000 5 C 2.431555 2.826882 2.513516 1.464271 0.000000 6 C 1.452252 2.438862 2.868609 2.461171 1.350720 7 H 4.605361 3.449811 2.159351 2.796099 4.236733 8 H 1.090011 2.135385 3.462715 3.945468 3.391387 9 H 2.132628 1.089472 2.184954 3.481198 3.916294 10 C 3.686996 2.452375 1.360664 2.478808 3.775715 11 C 4.212524 3.767860 2.472069 1.358224 2.446593 12 H 3.435968 3.917483 3.485673 2.183863 1.090782 13 H 2.182378 3.396596 3.955287 3.461588 2.136399 14 H 4.863292 4.642884 3.465514 2.145472 2.702258 15 O 4.813761 4.170478 3.015580 2.658989 3.662306 16 S 4.825648 3.906214 2.923106 3.267404 4.387933 17 O 6.003216 4.918314 3.933587 4.462843 5.710120 18 H 4.925548 4.225005 2.781504 2.163102 3.457274 19 H 4.049329 2.704840 2.145604 3.474207 4.653493 6 7 8 9 10 6 C 0.000000 7 H 4.935521 0.000000 8 H 2.181084 5.559612 0.000000 9 H 3.440192 3.707314 2.491655 0.000000 10 C 4.226259 1.084181 4.584721 2.653109 0.000000 11 C 3.682483 2.717207 5.300903 4.643495 2.910180 12 H 2.133173 4.942823 4.304989 5.006828 4.649006 13 H 1.087876 6.017674 2.461131 4.306687 5.312224 14 H 4.044834 3.743619 5.924934 5.590244 3.981725 15 O 4.598274 2.900267 5.811508 4.808391 2.971454 16 S 5.035321 2.542607 5.719662 4.232014 2.430157 17 O 6.354789 2.813258 6.852524 5.010662 2.993965 18 H 4.612265 2.114658 6.009336 4.929252 2.694235 19 H 4.878081 1.794931 4.769053 2.447773 1.082070 11 12 13 14 15 11 C 0.000000 12 H 2.645167 0.000000 13 H 4.580041 2.495488 0.000000 14 H 1.082966 2.444759 4.765999 0.000000 15 O 2.195868 3.997655 5.501360 2.624746 0.000000 16 S 3.181564 4.988775 6.011761 3.888078 1.438030 17 O 4.213188 6.316283 7.364095 4.933504 2.585460 18 H 1.082932 3.717940 5.568814 1.805066 2.241766 19 H 3.990106 5.600145 5.937068 5.057690 3.782368 16 17 18 19 16 S 0.000000 17 O 1.424113 0.000000 18 H 2.999616 3.701983 0.000000 19 H 2.880022 3.102696 3.721272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685780 0.6822909 0.5873684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1905040224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000414 0.000092 0.000381 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) = -0.470356873615E-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 0.000030732 -0.000112558 -0.000254322 2 6 0.000058476 -0.000075318 -0.000106601 3 6 0.000396996 0.000034232 0.000456106 4 6 0.000627479 0.000191195 0.000555980 5 6 0.000471484 0.000048072 0.000109827 6 6 0.000154238 -0.000113791 -0.000238706 7 1 0.000072266 -0.000012424 0.000022551 8 1 -0.000009136 -0.000008895 -0.000040679 9 1 -0.000003063 -0.000006195 -0.000027128 10 6 0.001454881 -0.000391026 0.002441769 11 6 0.002114894 0.000856397 0.002419380 12 1 0.000051397 0.000000179 -0.000003809 13 1 -0.000001302 -0.000022828 -0.000050502 14 1 0.000329216 0.000044368 0.000427308 15 8 -0.002432403 0.000011068 -0.002716427 16 16 -0.003257629 0.000466900 -0.002988306 17 8 -0.000339282 -0.000963461 -0.000237195 18 1 0.000128806 0.000088788 -0.000041942 19 1 0.000151950 -0.000034703 0.000272695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003257629 RMS 0.000985992 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 = 0.021775925 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80769 # 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 2.765594 -1.142860 -0.437564 2 6 0 1.616556 -1.556871 0.138647 3 6 0 0.635613 -0.608214 0.677117 4 6 0 0.942318 0.826714 0.546264 5 6 0 2.190560 1.199490 -0.125015 6 6 0 3.060737 0.272856 -0.579674 7 1 0 -1.197516 -0.457759 1.806365 8 1 0 3.504078 -1.849979 -0.815250 9 1 0 1.384367 -2.615818 0.247158 10 6 0 -0.543103 -1.055482 1.182626 11 6 0 0.065085 1.786650 0.929785 12 1 0 2.388718 2.266838 -0.231637 13 1 0 3.995675 0.548226 -1.063053 14 1 0 0.203222 2.834023 0.692407 15 8 0 -1.459179 1.181571 -0.585988 16 16 0 -1.964012 -0.161076 -0.611974 17 8 0 -3.213169 -0.665527 -0.153485 18 1 0 -0.814214 1.606020 1.534910 19 1 0 -0.805062 -2.104845 1.210262 --------------------------------------------------------------------- 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 2.858579 2.510423 1.473162 0.000000 5 C 2.432068 2.827813 2.515764 1.465498 0.000000 6 C 1.453120 2.439169 2.870023 2.462153 1.350028 7 H 4.605520 3.450845 2.158286 2.795821 4.237424 8 H 1.089965 2.135081 3.463702 3.947280 3.391315 9 H 2.132190 1.089520 2.185399 3.483661 3.917273 10 C 3.685122 2.450594 1.358293 2.480744 3.777265 11 C 4.212412 3.769893 2.474816 1.355766 2.444381 12 H 3.436639 3.918430 3.487855 2.184299 1.090810 13 H 2.182684 3.396428 3.956711 3.462723 2.136002 14 H 4.863968 4.645871 3.469321 2.144041 2.699887 15 O 4.824284 4.181424 3.030993 2.678639 3.678778 16 S 4.833579 3.915629 2.935939 3.280853 4.398720 17 O 6.004511 4.919968 3.937805 4.470402 5.716588 18 H 4.925649 4.226355 2.782200 2.161051 3.456773 19 H 4.048497 2.704232 2.144689 3.476818 4.655678 6 7 8 9 10 6 C 0.000000 7 H 4.935555 0.000000 8 H 2.181393 5.560227 0.000000 9 H 3.440683 3.708701 2.491665 0.000000 10 C 4.225854 1.083780 4.582839 2.650451 0.000000 11 C 3.680213 2.720280 5.300650 4.646310 2.917453 12 H 2.132769 4.943476 4.304976 5.007823 4.651185 13 H 1.087930 6.017873 2.460581 4.306594 5.311822 14 H 4.042668 3.746838 5.925247 5.594114 3.990684 15 O 4.610363 2.911910 5.820376 4.816642 2.995262 16 S 5.043555 2.554192 5.726580 4.239753 2.457546 17 O 6.357995 2.819048 6.852902 5.010138 3.011064 18 H 4.611294 2.116552 6.009561 4.931123 2.698369 19 H 4.878702 1.795062 4.768264 2.445866 1.081919 11 12 13 14 15 11 C 0.000000 12 H 2.641733 0.000000 13 H 4.577623 2.495434 0.000000 14 H 1.082784 2.439662 4.763319 0.000000 15 O 2.233175 4.013687 5.512182 2.669919 0.000000 16 S 3.207474 4.998568 6.018675 3.920323 1.434654 17 O 4.234807 6.323449 7.366678 4.963276 2.583661 18 H 1.082576 3.717007 5.568067 1.803601 2.257066 19 H 3.997443 5.602759 5.937493 5.067270 3.801961 16 17 18 19 16 S 0.000000 17 O 1.423051 0.000000 18 H 3.008949 3.710201 0.000000 19 H 2.905503 3.119362 3.725050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542625 0.6791827 0.5857236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948526953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.523942348758E-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 0.000016607 -0.000134891 -0.000314043 2 6 0.000077753 -0.000057310 -0.000108087 3 6 0.000441872 0.000057151 0.000535225 4 6 0.000703557 0.000221127 0.000642303 5 6 0.000571188 0.000025245 0.000166750 6 6 0.000182553 -0.000132447 -0.000271210 7 1 0.000079369 0.000001479 0.000045742 8 1 -0.000014974 -0.000012140 -0.000051911 9 1 -0.000005845 -0.000003608 -0.000028515 10 6 0.001584810 -0.000300608 0.002594266 11 6 0.002242263 0.000824273 0.002521836 12 1 0.000061522 -0.000001776 0.000004188 13 1 -0.000001257 -0.000025649 -0.000057824 14 1 0.000341362 0.000033712 0.000445225 15 8 -0.002579166 0.000055411 -0.002874376 16 16 -0.003611263 0.000539653 -0.003265179 17 8 -0.000383589 -0.001149359 -0.000266824 18 1 0.000127670 0.000085484 -0.000015254 19 1 0.000165568 -0.000025747 0.000297690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611263 RMS 0.001062805 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 = 0.015079081 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 = 1.07695 # 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 2.765449 -1.143901 -0.439428 2 6 0 1.617313 -1.557174 0.137878 3 6 0 0.637644 -0.608187 0.680574 4 6 0 0.945965 0.828643 0.550279 5 6 0 2.194336 1.199488 -0.124074 6 6 0 3.061766 0.272327 -0.581242 7 1 0 -1.194138 -0.455125 1.809769 8 1 0 3.502884 -1.850973 -0.819120 9 1 0 1.383872 -2.616000 0.245279 10 6 0 -0.533260 -1.056912 1.197535 11 6 0 0.078774 1.790698 0.944193 12 1 0 2.393172 2.266704 -0.230975 13 1 0 3.995787 0.546471 -1.067190 14 1 0 0.225874 2.839710 0.720568 15 8 0 -1.470520 1.181410 -0.598342 16 16 0 -1.971841 -0.159619 -0.619107 17 8 0 -3.214928 -0.670780 -0.154657 18 1 0 -0.809820 1.609674 1.534898 19 1 0 -0.794385 -2.106209 1.229696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349924 0.000000 3 C 2.463524 1.467940 0.000000 4 C 2.860240 2.512549 1.475302 0.000000 5 C 2.432508 2.828562 2.517625 1.466529 0.000000 6 C 1.453829 2.439396 2.871211 2.463014 1.349468 7 H 4.605609 3.451665 2.157298 2.795428 4.237835 8 H 1.089920 2.134840 3.464563 3.948851 3.391268 9 H 2.131819 1.089560 2.185784 3.485735 3.918064 10 C 3.683571 2.449101 1.356325 2.482411 3.778594 11 C 4.212422 3.771669 2.477191 1.353787 2.442606 12 H 3.437189 3.919190 3.489670 2.184670 1.090831 13 H 2.182928 3.396270 3.957908 3.463703 2.135679 14 H 4.864585 4.648464 3.472628 2.142877 2.697885 15 O 4.834849 4.192443 3.046742 2.698736 3.695460 16 S 4.841799 3.925330 2.949542 3.295105 4.410131 17 O 6.005818 4.921567 3.942567 4.478642 5.723545 18 H 4.925717 4.227477 2.782791 2.159228 3.456210 19 H 4.047768 2.703663 2.143901 3.479049 4.657551 6 7 8 9 10 6 C 0.000000 7 H 4.935467 0.000000 8 H 2.181645 5.560707 0.000000 9 H 3.441060 3.709872 2.491670 0.000000 10 C 4.225533 1.083393 4.581253 2.648196 0.000000 11 C 3.678401 2.722728 5.300525 4.648736 2.923637 12 H 2.132426 4.943863 4.304955 5.008622 4.653071 13 H 1.087978 6.017924 2.460128 4.306494 5.311504 14 H 4.040846 3.749497 5.925532 5.597466 3.998431 15 O 4.622590 2.924659 5.829137 4.824891 3.018893 16 S 5.052248 2.567408 5.733524 4.247562 2.484923 17 O 6.361470 2.826493 6.852982 5.009271 3.028013 18 H 4.610392 2.118170 6.009732 4.932719 2.702032 19 H 4.879224 1.795095 4.767526 2.444129 1.081778 11 12 13 14 15 11 C 0.000000 12 H 2.638947 0.000000 13 H 4.575669 2.495361 0.000000 14 H 1.082623 2.435354 4.761014 0.000000 15 O 2.269572 4.030005 5.522995 2.714265 0.000000 16 S 3.233058 5.009095 6.025937 3.952297 1.431821 17 O 4.256150 6.331305 7.369452 4.992862 2.582716 18 H 1.082267 3.716067 5.567325 1.802439 2.273906 19 H 4.003723 5.605037 5.937857 5.075653 3.821952 16 17 18 19 16 S 0.000000 17 O 1.422063 0.000000 18 H 3.020004 3.720162 0.000000 19 H 2.931500 3.136227 3.728427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401406 0.6759809 0.5840403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3965256934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.579490262527E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-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=6.80D-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 -0.000000844 -0.000146789 -0.000365274 2 6 0.000085936 -0.000035690 -0.000097114 3 6 0.000483264 0.000084745 0.000587796 4 6 0.000762638 0.000226654 0.000694436 5 6 0.000641406 0.000003910 0.000223319 6 6 0.000203796 -0.000150704 -0.000288973 7 1 0.000085391 0.000013424 0.000064415 8 1 -0.000021170 -0.000014657 -0.000061640 9 1 -0.000008415 -0.000000859 -0.000027816 10 6 0.001606153 -0.000183046 0.002592818 11 6 0.002223038 0.000747890 0.002478303 12 1 0.000069619 -0.000003600 0.000013333 13 1 -0.000000834 -0.000027446 -0.000061473 14 1 0.000331777 0.000022026 0.000434365 15 8 -0.002586019 0.000102918 -0.002864179 16 16 -0.003773397 0.000574559 -0.003351120 17 8 -0.000397453 -0.001277890 -0.000286409 18 1 0.000126718 0.000078814 0.000011096 19 1 0.000168398 -0.000014258 0.000304116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773397 RMS 0.001080165 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 = 0.011756286 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 = 1.34622 # 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 2.765232 -1.144958 -0.441601 2 6 0 1.618050 -1.557357 0.137218 3 6 0 0.640070 -0.607916 0.684261 4 6 0 0.950082 0.830439 0.554528 5 6 0 2.198432 1.199402 -0.122774 6 6 0 3.062932 0.271630 -0.582906 7 1 0 -1.189941 -0.452124 1.814171 8 1 0 3.501270 -1.852136 -0.823671 9 1 0 1.383218 -2.616026 0.243461 10 6 0 -0.523552 -1.057661 1.212344 11 6 0 0.092030 1.794356 0.958264 12 1 0 2.398181 2.266460 -0.229689 13 1 0 3.995948 0.544585 -1.071538 14 1 0 0.247862 2.844718 0.747997 15 8 0 -1.481789 1.181545 -0.610552 16 16 0 -1.979973 -0.158145 -0.626366 17 8 0 -3.216724 -0.676551 -0.155907 18 1 0 -0.804509 1.613208 1.536302 19 1 0 -0.783614 -2.106920 1.249509 --------------------------------------------------------------------- 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 2.861683 2.514338 1.477092 0.000000 5 C 2.432886 2.829162 2.519166 1.467395 0.000000 6 C 1.454412 2.439561 2.872207 2.463769 1.349015 7 H 4.605641 3.452322 2.156365 2.794883 4.237967 8 H 1.089877 2.134648 3.465316 3.950215 3.391243 9 H 2.131505 1.089594 2.186111 3.487476 3.918698 10 C 3.682290 2.447867 1.354680 2.483796 3.779692 11 C 4.212505 3.773173 2.479180 1.352181 2.441217 12 H 3.437645 3.919796 3.491174 2.184981 1.090845 13 H 2.183126 3.396123 3.958915 3.464549 2.135417 14 H 4.865163 4.650670 3.475424 2.141930 2.696300 15 O 4.845446 4.203540 3.062841 2.719317 3.712449 16 S 4.850248 3.935305 2.963893 3.310141 4.422172 17 O 6.007064 4.923087 3.947841 4.487540 5.730987 18 H 4.925711 4.228322 2.783194 2.157591 3.455637 19 H 4.047164 2.703184 2.143221 3.480916 4.659133 6 7 8 9 10 6 C 0.000000 7 H 4.935254 0.000000 8 H 2.181855 5.561089 0.000000 9 H 3.441349 3.710896 2.491675 0.000000 10 C 4.225258 1.083026 4.579929 2.646320 0.000000 11 C 3.676976 2.724463 5.300483 4.650761 2.928737 12 H 2.132135 4.943954 4.304934 5.009260 4.654650 13 H 1.088019 6.017824 2.459759 4.306396 5.311233 14 H 4.039394 3.751423 5.925812 5.600296 4.004905 15 O 4.634997 2.938254 5.837767 4.833130 3.042238 16 S 5.061372 2.582014 5.740433 4.255447 2.512199 17 O 6.365175 2.835388 6.852690 5.008046 3.044754 18 H 4.609552 2.119284 6.009810 4.933964 2.705074 19 H 4.879668 1.795076 4.766889 2.442638 1.081646 11 12 13 14 15 11 C 0.000000 12 H 2.636749 0.000000 13 H 4.574123 2.495281 0.000000 14 H 1.082477 2.431897 4.759146 0.000000 15 O 2.305131 4.046760 5.533881 2.757444 0.000000 16 S 3.258299 5.020388 6.033544 3.983630 1.429408 17 O 4.277221 6.339867 7.372394 5.021926 2.582484 18 H 1.082001 3.715197 5.566613 1.801535 2.292166 19 H 4.008931 5.606987 5.938178 5.082733 3.842041 16 17 18 19 16 S 0.000000 17 O 1.421137 0.000000 18 H 3.032580 3.731669 0.000000 19 H 2.957686 3.152962 3.731225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262653 0.6726972 0.5823226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975828753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.634479498893E-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 -0.000021504 -0.000152390 -0.000406744 2 6 0.000087594 -0.000015534 -0.000079495 3 6 0.000516531 0.000110320 0.000621970 4 6 0.000803885 0.000220094 0.000722223 5 6 0.000689221 -0.000013962 0.000273407 6 6 0.000217865 -0.000165250 -0.000294651 7 1 0.000089125 0.000023596 0.000077700 8 1 -0.000027270 -0.000016364 -0.000069674 9 1 -0.000010528 0.000001622 -0.000025680 10 6 0.001559614 -0.000062761 0.002492062 11 6 0.002122197 0.000654398 0.002348038 12 1 0.000075959 -0.000005146 0.000022495 13 1 -0.000000101 -0.000028510 -0.000062182 14 1 0.000308969 0.000012143 0.000404842 15 8 -0.002515033 0.000142021 -0.002749809 16 16 -0.003795838 0.000583917 -0.003306045 17 8 -0.000388253 -0.001355864 -0.000299106 18 1 0.000124494 0.000070092 0.000034116 19 1 0.000163073 -0.000002423 0.000296532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795838 RMS 0.001059474 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= -0.0000086303 Current lowest Hessian eigenvalue = 0.0000446170 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 = 0.009892555 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 = 1.61549 # 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 2.764908 -1.146040 -0.444097 2 6 0 1.618771 -1.557436 0.136674 3 6 0 0.642880 -0.607422 0.688214 4 6 0 0.954666 0.832135 0.559029 5 6 0 2.202874 1.199240 -0.121115 6 6 0 3.064231 0.270777 -0.584654 7 1 0 -1.185029 -0.448695 1.819416 8 1 0 3.499201 -1.853463 -0.828944 9 1 0 1.382412 -2.615911 0.241741 10 6 0 -0.513993 -1.057740 1.226976 11 6 0 0.104904 1.797656 0.971973 12 1 0 2.403792 2.266118 -0.227732 13 1 0 3.996184 0.542552 -1.076045 14 1 0 0.268984 2.849078 0.774360 15 8 0 -1.493056 1.181922 -0.622591 16 16 0 -1.988378 -0.156648 -0.633717 17 8 0 -3.218525 -0.682820 -0.157247 18 1 0 -0.798369 1.616555 1.539015 19 1 0 -0.772936 -2.106949 1.269393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349138 0.000000 3 C 2.464801 1.469383 0.000000 4 C 2.862939 2.515843 1.478589 0.000000 5 C 2.433216 2.829646 2.520441 1.468123 0.000000 6 C 1.454895 2.439678 2.873041 2.464427 1.348647 7 H 4.605625 3.452856 2.155473 2.794172 4.237834 8 H 1.089835 2.134496 3.465972 3.951401 3.391236 9 H 2.131241 1.089621 2.186384 3.488934 3.919209 10 C 3.681233 2.446862 1.353295 2.484903 3.780566 11 C 4.212626 3.774408 2.480793 1.350869 2.440168 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 H 4.865721 4.652518 3.477730 2.141164 2.695138 15 O 4.856082 4.214740 3.079316 2.740423 3.729836 16 S 4.858867 3.945533 2.978963 3.325935 4.434838 17 O 6.008188 4.924507 3.953598 4.497073 5.738905 18 H 4.925607 4.228870 2.783367 2.156112 3.455089 19 H 4.046694 2.702827 2.142635 3.482448 4.660456 6 7 8 9 10 6 C 0.000000 7 H 4.934916 0.000000 8 H 2.182033 5.561402 0.000000 9 H 3.441571 3.711823 2.491685 0.000000 10 C 4.225003 1.082686 4.578833 2.644794 0.000000 11 C 3.675876 2.725469 5.300493 4.652401 2.932805 12 H 2.131891 4.943750 4.304918 5.009773 4.655929 13 H 1.088055 6.017577 2.459458 4.306304 5.310983 14 H 4.038311 3.752546 5.926109 5.602633 4.010130 15 O 4.647633 2.952490 5.846262 4.841376 3.065217 16 S 5.070893 2.597792 5.747245 4.263406 2.539283 17 O 6.369069 2.845544 6.851966 5.006461 3.061231 18 H 4.608771 2.119762 6.009772 4.934824 2.707414 19 H 4.880053 1.795035 4.766385 2.441441 1.081522 11 12 13 14 15 11 C 0.000000 12 H 2.635078 0.000000 13 H 4.572934 2.495201 0.000000 14 H 1.082341 2.429286 4.757739 0.000000 15 O 2.339923 4.064089 5.544923 2.799226 0.000000 16 S 3.283196 5.032472 6.041483 4.014070 1.427319 17 O 4.298032 6.349146 7.375483 5.050239 2.582838 18 H 1.081775 3.714453 5.565947 1.800848 2.311717 19 H 4.013104 5.608627 5.938471 5.088502 3.861975 16 17 18 19 16 S 0.000000 17 O 1.420261 0.000000 18 H 3.046496 3.744541 0.000000 19 H 2.983756 3.169283 3.733340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126684 0.6693439 0.5805728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994684115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.687381362650E-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 -0.000043767 -0.000153947 -0.000437723 2 6 0.000085531 0.000001112 -0.000058993 3 6 0.000539996 0.000131005 0.000641706 4 6 0.000828258 0.000207984 0.000732141 5 6 0.000719204 -0.000028034 0.000314367 6 6 0.000225400 -0.000175182 -0.000290926 7 1 0.000090406 0.000031829 0.000085970 8 1 -0.000032928 -0.000017263 -0.000075852 9 1 -0.000012108 0.000003667 -0.000022683 10 6 0.001472510 0.000045640 0.002331684 11 6 0.001980497 0.000561027 0.002170745 12 1 0.000080685 -0.000006430 0.000030872 13 1 0.000000789 -0.000029018 -0.000060739 14 1 0.000279717 0.000005350 0.000365107 15 8 -0.002404697 0.000170935 -0.002575204 16 16 -0.003719083 0.000573451 -0.003175658 17 8 -0.000363455 -0.001391152 -0.000306491 18 1 0.000120797 0.000060794 0.000052374 19 1 0.000152248 0.000008231 0.000279302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719083 RMS 0.001015438 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 = 0.008549291 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 = 1.88477 # 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 2.764451 -1.147156 -0.446919 2 6 0 1.619476 -1.557426 0.136253 3 6 0 0.646061 -0.606725 0.692456 4 6 0 0.959707 0.833761 0.563794 5 6 0 2.207678 1.199013 -0.119100 6 6 0 3.065657 0.269776 -0.586470 7 1 0 -1.179499 -0.444822 1.825364 8 1 0 3.496650 -1.854943 -0.834960 9 1 0 1.381464 -2.615670 0.240152 10 6 0 -0.504598 -1.057185 1.241362 11 6 0 0.117446 1.800645 0.985294 12 1 0 2.410038 2.265685 -0.225077 13 1 0 3.996510 0.540361 -1.080665 14 1 0 0.289140 2.852859 0.799415 15 8 0 -1.504392 1.182506 -0.634429 16 16 0 -1.997021 -0.155134 -0.641131 17 8 0 -3.220304 -0.689557 -0.158686 18 1 0 -0.791484 1.619697 1.542905 19 1 0 -0.762506 -2.106302 1.289069 --------------------------------------------------------------------- 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 1.479840 0.000000 5 C 2.433510 2.830043 2.521500 1.468736 0.000000 6 C 1.455300 2.439761 2.873734 2.464997 1.348348 7 H 4.605570 3.453295 2.154614 2.793301 4.237464 8 H 1.089795 2.134374 3.466541 3.952432 3.391246 9 H 2.131021 1.089645 2.186609 3.490157 3.919630 10 C 3.680363 2.446058 1.352120 2.485753 3.781234 11 C 4.212767 3.775395 2.482060 1.349790 2.439409 12 H 3.438359 3.920680 3.493454 2.185448 1.090858 13 H 2.183419 3.395864 3.960464 3.465905 2.135029 14 H 4.866275 4.654051 3.479591 2.140545 2.694377 15 O 4.866775 4.226077 3.096194 2.762091 3.747706 16 S 4.867591 3.955983 2.994707 3.342454 4.448115 17 O 6.009140 4.925815 3.959808 4.507212 5.747282 18 H 4.925399 4.229127 2.783300 2.154768 3.454592 19 H 4.046361 2.702607 2.142134 3.483677 4.661549 6 7 8 9 10 6 C 0.000000 7 H 4.934464 0.000000 8 H 2.182186 5.561666 0.000000 9 H 3.441745 3.712682 2.491703 0.000000 10 C 4.224751 1.082376 4.577938 2.643583 0.000000 11 C 3.675044 2.725785 5.300535 4.653689 2.935934 12 H 2.131688 4.943271 4.304911 5.010193 4.656932 13 H 1.088087 6.017197 2.459210 4.306223 5.310739 14 H 4.037578 3.752888 5.926441 5.604530 4.014198 15 O 4.660549 2.967209 5.854633 4.849659 3.087782 16 S 5.080772 2.614547 5.753898 4.271424 2.566087 17 O 6.373117 2.856787 6.850762 5.004523 3.077392 18 H 4.608043 2.119570 6.009614 4.935302 2.709047 19 H 4.880391 1.794996 4.766035 2.440551 1.081405 11 12 13 14 15 11 C 0.000000 12 H 2.633864 0.000000 13 H 4.572050 2.495129 0.000000 14 H 1.082212 2.427461 4.756778 0.000000 15 O 2.374017 4.082108 5.556204 2.839497 0.000000 16 S 3.307764 5.045358 6.049737 4.043480 1.425486 17 O 4.318607 6.359136 7.378696 5.077682 2.583661 18 H 1.081585 3.713866 5.565337 1.800337 2.332414 19 H 4.016320 5.609986 5.938745 5.093034 3.881558 16 17 18 19 16 S 0.000000 17 O 1.419430 0.000000 18 H 3.061594 3.758620 0.000000 19 H 3.009444 3.184954 3.734748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993667 0.6659330 0.5787917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2031439301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.737339965229E-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 -0.000065665 -0.000152693 -0.000457777 2 6 0.000081425 0.000013929 -0.000038312 3 6 0.000553082 0.000146077 0.000648889 4 6 0.000837357 0.000193834 0.000728510 5 6 0.000734675 -0.000038827 0.000345428 6 6 0.000227408 -0.000180695 -0.000280261 7 1 0.000089531 0.000037954 0.000090055 8 1 -0.000037885 -0.000017430 -0.000080043 9 1 -0.000013179 0.000005256 -0.000019295 10 6 0.001363489 0.000134734 0.002140043 11 6 0.001823497 0.000477603 0.001973010 12 1 0.000083899 -0.000007531 0.000037974 13 1 0.000001694 -0.000029082 -0.000057858 14 1 0.000248851 0.000001648 0.000321561 15 8 -0.002278420 0.000190956 -0.002370252 16 16 -0.003574587 0.000547106 -0.002993957 17 8 -0.000329312 -0.001391820 -0.000309406 18 1 0.000115881 0.000052125 0.000065452 19 1 0.000138260 0.000016857 0.000256241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574587 RMS 0.000958137 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 = 0.007521698 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15404 # 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 2.763842 -1.148311 -0.450056 2 6 0 1.620166 -1.557343 0.135958 3 6 0 0.649591 -0.605844 0.696989 4 6 0 0.965190 0.835337 0.568824 5 6 0 2.212852 1.198725 -0.116735 6 6 0 3.067204 0.268638 -0.588336 7 1 0 -1.173444 -0.440521 1.831891 8 1 0 3.493605 -1.856568 -0.841707 9 1 0 1.380384 -2.615318 0.238716 10 6 0 -0.495388 -1.056047 1.255438 11 6 0 0.129709 1.803388 0.998206 12 1 0 2.416937 2.265166 -0.221719 13 1 0 3.996939 0.538007 -1.085356 14 1 0 0.308321 2.856159 0.823020 15 8 0 -1.515864 1.183270 -0.646040 16 16 0 -2.005862 -0.153617 -0.648580 17 8 0 -3.222037 -0.696723 -0.160225 18 1 0 -0.783938 1.622663 1.547817 19 1 0 -0.752446 -2.105012 1.308298 --------------------------------------------------------------------- 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 2.864982 2.518190 1.480889 0.000000 5 C 2.433776 2.830377 2.522380 1.469252 0.000000 6 C 1.455641 2.439820 2.874305 2.465488 1.348105 7 H 4.605483 3.453656 2.153786 2.792294 4.236894 8 H 1.089757 2.134276 3.467032 3.953331 3.391272 9 H 2.130839 1.089664 2.186792 3.491186 3.919984 10 C 3.679647 2.445425 1.351120 2.486375 3.781721 11 C 4.212914 3.776168 2.483024 1.348896 2.438892 12 H 3.438648 3.921013 3.494315 2.185621 1.090857 13 H 2.183529 3.395754 3.961046 3.466441 2.134887 14 H 4.866835 4.655318 3.481065 2.140050 2.693968 15 O 4.877558 4.237590 3.113495 2.784346 3.766128 16 S 4.876362 3.966614 3.011062 3.359650 4.461976 17 O 6.009882 4.926999 3.966432 4.517919 5.756095 18 H 4.925093 4.229126 2.783013 2.153546 3.454158 19 H 4.046156 2.702520 2.141708 3.484644 4.662444 6 7 8 9 10 6 C 0.000000 7 H 4.933913 0.000000 8 H 2.182318 5.561894 0.000000 9 H 3.441886 3.713488 2.491730 0.000000 10 C 4.224494 1.082096 4.577217 2.642645 0.000000 11 C 3.674432 2.725502 5.300599 4.654673 2.938245 12 H 2.131520 4.942559 4.304914 5.010546 4.657691 13 H 1.088115 6.016702 2.459003 4.306156 5.310492 14 H 4.037156 3.752538 5.926815 5.606049 4.017249 15 O 4.673799 2.982296 5.862907 4.858016 3.109909 16 S 5.090965 2.632104 5.760336 4.279478 2.592527 17 O 6.377284 2.868955 6.849051 5.002244 3.093191 18 H 4.607367 2.118759 6.009347 4.935436 2.710025 19 H 4.880693 1.794970 4.765837 2.439956 1.081295 11 12 13 14 15 11 C 0.000000 12 H 2.633034 0.000000 13 H 4.571420 2.495065 0.000000 14 H 1.082090 2.426317 4.756220 0.000000 15 O 2.407489 4.100911 5.567797 2.878253 0.000000 16 S 3.332031 5.059038 6.058277 4.071829 1.423857 17 O 4.338977 6.369819 7.382007 5.104230 2.584843 18 H 1.081428 3.713445 5.564788 1.799965 2.354101 19 H 4.018699 5.611096 5.939005 5.096463 3.900646 16 17 18 19 16 S 0.000000 17 O 1.418639 0.000000 18 H 3.077731 3.773763 0.000000 19 H 3.034529 3.199800 3.735495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863662 0.6624769 0.5769795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8092163644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.783947943819E-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=6.73D-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 -0.000085406 -0.000149411 -0.000466954 2 6 0.000076113 0.000023428 -0.000019412 3 6 0.000555904 0.000155912 0.000644576 4 6 0.000833135 0.000179514 0.000714300 5 6 0.000738255 -0.000047112 0.000366765 6 6 0.000225117 -0.000182402 -0.000264694 7 1 0.000086903 0.000041987 0.000090926 8 1 -0.000041942 -0.000016983 -0.000082166 9 1 -0.000013825 0.000006442 -0.000015889 10 6 0.001245324 0.000202174 0.001936983 11 6 0.001666778 0.000408527 0.001772446 12 1 0.000085711 -0.000008541 0.000043553 13 1 0.000002515 -0.000028792 -0.000054105 14 1 0.000219436 0.000000380 0.000278610 15 8 -0.002149769 0.000204052 -0.002154993 16 16 -0.003386822 0.000508524 -0.002785604 17 8 -0.000290581 -0.001365688 -0.000308424 18 1 0.000110183 0.000044818 0.000073659 19 1 0.000122969 0.000023169 0.000230423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386822 RMS 0.000894431 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 = 0.006717498 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 = 2.42332 # 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 2.763074 -1.149504 -0.453487 2 6 0 1.620838 -1.557194 0.135786 3 6 0 0.653440 -0.604796 0.701799 4 6 0 0.971090 0.836882 0.574110 5 6 0 2.218393 1.198379 -0.114032 6 6 0 3.068866 0.267370 -0.590235 7 1 0 -1.166953 -0.435838 1.838892 8 1 0 3.490074 -1.858323 -0.849141 9 1 0 1.379179 -2.614866 0.237444 10 6 0 -0.486380 -1.054389 1.269149 11 6 0 0.141750 1.805952 1.010697 12 1 0 2.424493 2.264560 -0.217672 13 1 0 3.997477 0.535485 -1.090082 14 1 0 0.326596 2.859084 0.845122 15 8 0 -1.527540 1.184201 -0.657398 16 16 0 -2.014858 -0.152113 -0.656040 17 8 0 -3.223706 -0.704276 -0.161867 18 1 0 -0.775809 1.625514 1.553593 19 1 0 -0.742841 -2.103136 1.326894 --------------------------------------------------------------------- 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 2.519107 1.481769 0.000000 5 C 2.434022 2.830665 2.523113 1.469689 0.000000 6 C 1.455932 2.439862 2.874771 2.465910 1.347906 7 H 4.605370 3.453952 2.152987 2.791185 4.236171 8 H 1.089722 2.134198 3.467454 3.954118 3.391309 9 H 2.130689 1.089680 2.186940 3.492055 3.920287 10 C 3.679060 2.444932 1.350263 2.486806 3.782057 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 H 4.867401 4.656365 3.482216 2.139655 2.693848 15 O 4.888469 4.249313 3.131229 2.807203 3.785163 16 S 4.885126 3.977376 3.027946 3.377464 4.476384 17 O 6.010392 4.928050 3.973421 4.529144 5.765313 18 H 4.924712 4.228915 2.782550 2.152436 3.453790 19 H 4.046062 2.702549 2.141347 3.485391 4.663173 6 7 8 9 10 6 C 0.000000 7 H 4.933287 0.000000 8 H 2.182433 5.562093 0.000000 9 H 3.442002 3.714241 2.491766 0.000000 10 C 4.224231 1.081846 4.576641 2.641934 0.000000 11 C 3.673993 2.724744 5.300677 4.655404 2.939880 12 H 2.131382 4.941668 4.304925 5.010849 4.658244 13 H 1.088141 6.016119 2.458826 4.306103 5.310240 14 H 4.036989 3.751636 5.927229 5.607257 4.019453 15 O 4.687434 2.997667 5.871129 4.866484 3.131594 16 S 5.101425 2.650307 5.766516 4.287534 2.618529 17 O 6.381540 2.881897 6.846825 4.999636 3.108591 18 H 4.606742 2.117441 6.008993 4.935285 2.710453 19 H 4.880962 1.794964 4.765777 2.439619 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.632513 0.000000 13 H 4.570994 2.495010 0.000000 14 H 1.081975 2.425729 4.755995 0.000000 15 O 2.440419 4.120570 5.579772 2.915582 0.000000 16 S 3.356038 5.073491 6.067071 4.099171 1.422398 17 O 4.359179 6.381164 7.385396 5.129932 2.586286 18 H 1.081299 3.713178 5.564300 1.799701 2.376623 19 H 4.020380 5.611992 5.939252 5.098964 3.919152 16 17 18 19 16 S 0.000000 17 O 1.417888 0.000000 18 H 3.094782 3.789845 0.000000 19 H 3.058846 3.213707 3.735680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736663 0.6589874 0.5751358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4180369219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.827089036494E-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 -0.000101678 -0.000144640 -0.000465747 2 6 0.000069921 0.000030367 -0.000003663 3 6 0.000549160 0.000161374 0.000629827 4 6 0.000817772 0.000165988 0.000691715 5 6 0.000732157 -0.000053572 0.000378962 6 6 0.000219816 -0.000181080 -0.000245784 7 1 0.000083050 0.000044120 0.000089479 8 1 -0.000044977 -0.000016066 -0.000082262 9 1 -0.000014169 0.000007307 -0.000012754 10 6 0.001126536 0.000249004 0.001735876 11 6 0.001519207 0.000354407 0.001580352 12 1 0.000086252 -0.000009516 0.000047525 13 1 0.000003219 -0.000028226 -0.000049881 14 1 0.000193098 0.000000694 0.000238949 15 8 -0.002025931 0.000211975 -0.001942504 16 16 -0.003174676 0.000461460 -0.002567940 17 8 -0.000250630 -0.001320033 -0.000304038 18 1 0.000104140 0.000039148 0.000077752 19 1 0.000107733 0.000027287 0.000204137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174676 RMS 0.000828919 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 = 0.006101275 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 = 2.69261 # 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 2.762148 -1.150736 -0.457175 2 6 0 1.621484 -1.556988 0.135727 3 6 0 0.657567 -0.603594 0.706855 4 6 0 0.977374 0.838412 0.579630 5 6 0 2.224293 1.197977 -0.111012 6 6 0 3.070639 0.265979 -0.592147 7 1 0 -1.160105 -0.430833 1.846276 8 1 0 3.486082 -1.860196 -0.857182 9 1 0 1.377851 -2.614321 0.236333 10 6 0 -0.477590 -1.052279 1.282457 11 6 0 0.153628 1.808408 1.022767 12 1 0 2.432689 2.263866 -0.212975 13 1 0 3.998131 0.532798 -1.094808 14 1 0 0.344086 2.861740 0.865749 15 8 0 -1.539477 1.185287 -0.668483 16 16 0 -2.023968 -0.150645 -0.663489 17 8 0 -3.225296 -0.712171 -0.163605 18 1 0 -0.767162 1.628328 1.560076 19 1 0 -0.733739 -2.100745 1.344723 --------------------------------------------------------------------- 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 2.434249 2.830916 2.523725 1.470061 0.000000 6 C 1.456182 2.439889 2.875148 2.466273 1.347744 7 H 4.605238 3.454191 2.152222 2.790016 4.235344 8 H 1.089688 2.134135 3.467818 3.954811 3.391357 9 H 2.130567 1.089694 2.187059 3.492792 3.920552 10 C 3.678575 2.444551 1.349525 2.487086 3.782271 11 C 4.213211 3.777212 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 H 4.867969 4.657234 3.483110 2.139340 2.693946 15 O 4.899555 4.261279 3.149389 2.830662 3.804852 16 S 4.893839 3.988216 3.045265 3.395826 4.491295 17 O 6.010658 4.928954 3.980718 4.540830 5.774898 18 H 4.924280 4.228550 2.781962 2.151429 3.453482 19 H 4.046058 2.702669 2.141044 3.485959 4.663762 6 7 8 9 10 6 C 0.000000 7 H 4.932611 0.000000 8 H 2.182534 5.562268 0.000000 9 H 3.442098 3.714937 2.491811 0.000000 10 C 4.223964 1.081626 4.576186 2.641403 0.000000 11 C 3.673689 2.723649 5.300766 4.655936 2.940987 12 H 2.131268 4.940656 4.304942 5.011115 4.658633 13 H 1.088165 6.015477 2.458674 4.306062 5.309984 14 H 4.037019 3.750342 5.927673 5.608216 4.020988 15 O 4.701502 3.013267 5.879355 4.875091 3.152852 16 S 5.112112 2.669023 5.772412 4.295550 2.644038 17 O 6.385861 2.895477 6.844093 4.996708 3.123565 18 H 4.606167 2.115764 6.008579 4.934921 2.710457 19 H 4.881203 1.794979 4.765831 2.439488 1.081097 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570724 2.494962 0.000000 14 H 1.081867 2.425564 4.756028 0.000000 15 O 2.472895 4.141126 5.592191 2.951639 0.000000 16 S 3.379833 5.088676 6.076085 4.125617 1.421081 17 O 4.379261 6.393124 7.388842 5.154891 2.587902 18 H 1.081196 3.713040 5.563867 1.799519 2.399840 19 H 4.021511 5.612710 5.939483 5.100723 3.937031 16 17 18 19 16 S 0.000000 17 O 1.417175 0.000000 18 H 3.112643 3.806761 0.000000 19 H 3.082287 3.226615 3.735435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612626 0.6554757 0.5732606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297859806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.866828114812E-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 -0.000113727 -0.000138807 -0.000455169 2 6 0.000062904 0.000035444 0.000008119 3 6 0.000534096 0.000163428 0.000606042 4 6 0.000793587 0.000153690 0.000662582 5 6 0.000718281 -0.000058670 0.000382786 6 6 0.000212745 -0.000177510 -0.000224666 7 1 0.000078446 0.000044691 0.000086484 8 1 -0.000046940 -0.000014837 -0.000080502 9 1 -0.000014341 0.000007932 -0.000010097 10 6 0.001012583 0.000278241 0.001545186 11 6 0.001385104 0.000313521 0.001403441 12 1 0.000085665 -0.000010477 0.000049921 13 1 0.000003824 -0.000027459 -0.000045439 14 1 0.000170435 0.000001821 0.000203933 15 8 -0.001910096 0.000216038 -0.001740910 16 16 -0.002952437 0.000409663 -0.002352601 17 8 -0.000211650 -0.001261317 -0.000296760 18 1 0.000098103 0.000035028 0.000078712 19 1 0.000093418 0.000029578 0.000178938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952437 RMS 0.000764593 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 = 0.005659270 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.96189 # 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 2.761074 -1.152006 -0.461071 2 6 0 1.622094 -1.556727 0.135764 3 6 0 0.661927 -0.602250 0.712109 4 6 0 0.984005 0.839937 0.585354 5 6 0 2.230532 1.197517 -0.107703 6 6 0 3.072522 0.264473 -0.594047 7 1 0 -1.152971 -0.425569 1.853969 8 1 0 3.481675 -1.862176 -0.865722 9 1 0 1.376392 -2.613690 0.235362 10 6 0 -0.469026 -1.049784 1.295335 11 6 0 0.165400 1.810819 1.034432 12 1 0 2.441496 2.263080 -0.207689 13 1 0 3.998911 0.529946 -1.099496 14 1 0 0.360942 2.864218 0.884989 15 8 0 -1.551727 1.186521 -0.679281 16 16 0 -2.033154 -0.149231 -0.670910 17 8 0 -3.226794 -0.720364 -0.165433 18 1 0 -0.758054 1.631187 1.567132 19 1 0 -0.725160 -2.097911 1.361703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466779 1.471434 0.000000 4 C 2.867197 2.520573 1.483140 0.000000 5 C 2.434461 2.831137 2.524237 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 4.605092 3.454378 2.151492 2.788827 4.234460 8 H 1.089655 2.134084 3.468132 3.955425 3.391412 9 H 2.130466 1.089706 2.187153 3.493423 3.920784 10 C 3.678173 2.444254 1.348887 2.487251 3.782392 11 C 4.213358 3.777556 2.484620 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 H 4.868528 4.657961 3.483803 2.139089 2.694196 15 O 4.910863 4.273506 3.167954 2.854708 3.825219 16 S 4.902471 3.999076 3.062913 3.414661 4.506656 17 O 6.010681 4.929699 3.988256 4.552917 5.784808 18 H 4.923823 4.228087 2.781305 2.150520 3.453228 19 H 4.046118 2.702851 2.140790 3.486389 4.664237 6 7 8 9 10 6 C 0.000000 7 H 4.931910 0.000000 8 H 2.182624 5.562418 0.000000 9 H 3.442180 3.715567 2.491861 0.000000 10 C 4.223695 1.081432 4.575826 2.641007 0.000000 11 C 3.673484 2.722347 5.300863 4.656318 2.941703 12 H 2.131172 4.939581 4.304964 5.011350 4.658893 13 H 1.088187 6.014802 2.458543 4.306030 5.309729 14 H 4.037188 3.748808 5.928133 5.608979 4.022020 15 O 4.716049 3.029059 5.887652 4.883857 3.173706 16 S 5.122987 2.688141 5.778017 4.303475 2.669010 17 O 6.390227 2.909576 6.840884 4.993460 3.138096 18 H 4.605640 2.113879 6.008133 4.934416 2.710169 19 H 4.881414 1.795014 4.765968 2.439507 1.081008 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570567 2.494917 0.000000 14 H 1.081767 2.425699 4.756240 0.000000 15 O 2.505011 4.162596 5.605109 2.986622 0.000000 16 S 3.403473 5.104539 6.085292 4.151313 1.419886 17 O 4.399266 6.405641 7.392331 5.179234 2.589614 18 H 1.081113 3.713004 5.563484 1.799399 2.423636 19 H 4.022234 5.613282 5.939695 5.101921 3.954279 16 17 18 19 16 S 0.000000 17 O 1.416501 0.000000 18 H 3.131230 3.824428 0.000000 19 H 3.104789 3.238510 3.734897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491497 0.6519518 0.5713538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6445445403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.903335746472E-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 -0.000121314 -0.000132270 -0.000436687 2 6 0.000055055 0.000039169 0.000015680 3 6 0.000512354 0.000162954 0.000575017 4 6 0.000762851 0.000142747 0.000628552 5 6 0.000698264 -0.000062661 0.000379139 6 6 0.000204965 -0.000172403 -0.000202158 7 1 0.000073494 0.000044099 0.000082549 8 1 -0.000047850 -0.000013444 -0.000077179 9 1 -0.000014453 0.000008385 -0.000008038 10 6 0.000906668 0.000293714 0.001369712 11 6 0.001265837 0.000283062 0.001245092 12 1 0.000084100 -0.000011407 0.000050849 13 1 0.000004376 -0.000026562 -0.000040933 14 1 0.000151393 0.000003193 0.000173980 15 8 -0.001803112 0.000217128 -0.001554822 16 16 -0.002730566 0.000356588 -0.002146896 17 8 -0.000174870 -0.001194945 -0.000287150 18 1 0.000092320 0.000032155 0.000077531 19 1 0.000080490 0.000030498 0.000155763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730566 RMS 0.000703306 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 = 0.005380129 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 = 3.23118 # 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 2.759871 -1.153310 -0.465118 2 6 0 1.622655 -1.556416 0.135871 3 6 0 0.666471 -0.600776 0.717506 4 6 0 0.990944 0.841468 0.591243 5 6 0 2.237085 1.197000 -0.104144 6 6 0 3.074518 0.262858 -0.595910 7 1 0 -1.145607 -0.420104 1.861913 8 1 0 3.476908 -1.864251 -0.874632 9 1 0 1.374792 -2.612977 0.234494 10 6 0 -0.460694 -1.046963 1.307772 11 6 0 0.177123 1.813235 1.045720 12 1 0 2.450866 2.262198 -0.201898 13 1 0 3.999828 0.526934 -1.104102 14 1 0 0.377318 2.866593 0.902971 15 8 0 -1.564329 1.187898 -0.689783 16 16 0 -2.042383 -0.147888 -0.678291 17 8 0 -3.228188 -0.728816 -0.167341 18 1 0 -0.748523 1.634161 1.574656 19 1 0 -0.717101 -2.094701 1.377799 --------------------------------------------------------------------- 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 2.867775 2.521163 1.483675 0.000000 5 C 2.434658 2.831330 2.524665 1.470657 0.000000 6 C 1.456585 2.439911 2.875694 2.466860 1.347497 7 H 4.604934 3.454518 2.150799 2.787654 4.233558 8 H 1.089625 2.134042 3.468404 3.955972 3.391470 9 H 2.130382 1.089717 2.187229 3.493965 3.920988 10 C 3.677837 2.444020 1.348332 2.487336 3.782445 11 C 4.213502 3.777821 2.484881 1.346546 2.438314 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 H 4.869070 4.658574 3.484345 2.138889 2.694542 15 O 4.922442 4.286004 3.186893 2.879316 3.846272 16 S 4.911003 4.009902 3.080786 3.433892 4.522413 17 O 6.010466 4.930267 3.995962 4.565338 5.794995 18 H 4.923363 4.227572 2.780623 2.149701 3.453019 19 H 4.046220 2.703071 2.140578 3.486715 4.664619 6 7 8 9 10 6 C 0.000000 7 H 4.931205 0.000000 8 H 2.182704 5.562543 0.000000 9 H 3.442247 3.716126 2.491915 0.000000 10 C 4.223430 1.081264 4.575539 2.640706 0.000000 11 C 3.673352 2.720953 5.300965 4.656592 2.942145 12 H 2.131091 4.938489 4.304987 5.011557 4.659059 13 H 1.088207 6.014119 2.458428 4.306007 5.309477 14 H 4.037446 3.747165 5.928594 5.609590 4.022693 15 O 4.731111 3.045021 5.896088 4.892788 3.194189 16 S 5.134021 2.707572 5.783340 4.311255 2.693422 17 O 6.394622 2.924093 6.837235 4.989885 3.152174 18 H 4.605157 2.111918 6.007676 4.933831 2.709705 19 H 4.881597 1.795066 4.766158 2.439625 1.080927 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570490 2.494875 0.000000 14 H 1.081675 2.426032 4.756567 0.000000 15 O 2.536863 4.184967 5.618575 3.020741 0.000000 16 S 3.427014 5.121011 6.094671 4.176415 1.418800 17 O 4.419240 6.418646 7.395853 5.203096 2.591364 18 H 1.081047 3.713040 5.563141 1.799324 2.447933 19 H 4.022670 5.613736 5.939885 5.102711 3.970913 16 17 18 19 16 S 0.000000 17 O 1.415867 0.000000 18 H 3.150483 3.842780 0.000000 19 H 3.126333 3.249408 3.734188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373222 0.6484242 0.5694159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2623525327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.936837767773E-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 -0.000124636 -0.000125335 -0.000412073 2 6 0.000046425 0.000041883 0.000019255 3 6 0.000485757 0.000160653 0.000538789 4 6 0.000727652 0.000133127 0.000591223 5 6 0.000673501 -0.000065656 0.000369080 6 6 0.000197260 -0.000166371 -0.000178943 7 1 0.000068511 0.000042726 0.000078107 8 1 -0.000047785 -0.000012018 -0.000072660 9 1 -0.000014579 0.000008720 -0.000006608 10 6 0.000810362 0.000299201 0.001211654 11 6 0.001161023 0.000260033 0.001106299 12 1 0.000081719 -0.000012264 0.000050478 13 1 0.000004926 -0.000025594 -0.000036464 14 1 0.000135565 0.000004462 0.000148907 15 8 -0.001704560 0.000215916 -0.001386400 16 16 -0.002516297 0.000305081 -0.001955004 17 8 -0.000140895 -0.001125208 -0.000275766 18 1 0.000086930 0.000030158 0.000075061 19 1 0.000069122 0.000030486 0.000135063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516297 RMS 0.000646101 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 = 0.005245074 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 = 3.50048 # 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 2.758560 -1.154645 -0.469256 2 6 0 1.623150 -1.556054 0.136020 3 6 0 0.671150 -0.599180 0.722987 4 6 0 0.998149 0.843010 0.597253 5 6 0 2.243923 1.196425 -0.100380 6 6 0 3.076631 0.261140 -0.597708 7 1 0 -1.138058 -0.414481 1.870063 8 1 0 3.471846 -1.866413 -0.883778 9 1 0 1.373030 -2.612182 0.233683 10 6 0 -0.452594 -1.043867 1.319767 11 6 0 0.188846 1.815692 1.056673 12 1 0 2.460740 2.261218 -0.195701 13 1 0 4.000900 0.523764 -1.108581 14 1 0 0.393357 2.868921 0.919848 15 8 0 -1.577312 1.189412 -0.699991 16 16 0 -2.051626 -0.146628 -0.685620 17 8 0 -3.229467 -0.737492 -0.169318 18 1 0 -0.738596 1.637301 1.582579 19 1 0 -0.709548 -2.091175 1.393013 --------------------------------------------------------------------- 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 2.521679 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 4.604768 3.454615 2.150146 2.786523 4.232665 8 H 1.089595 2.134007 3.468641 3.956463 3.391531 9 H 2.130312 1.089728 2.187289 3.494435 3.921166 10 C 3.677551 2.443830 1.347847 2.487365 3.782450 11 C 4.213644 3.778029 2.485070 1.346161 2.438361 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 H 4.869587 4.659096 3.484773 2.138728 2.694940 15 O 4.934332 4.298773 3.206167 2.904451 3.868000 16 S 4.919431 4.020641 3.098788 3.453445 4.538507 17 O 6.010029 4.930636 4.003768 4.578031 5.805410 18 H 4.922915 4.227042 2.779951 2.148965 3.452845 19 H 4.046345 2.703307 2.140400 3.486962 4.664925 6 7 8 9 10 6 C 0.000000 7 H 4.930512 0.000000 8 H 2.182776 5.562639 0.000000 9 H 3.442303 3.716610 2.491971 0.000000 10 C 4.223171 1.081117 4.575305 2.640472 0.000000 11 C 3.673270 2.719550 5.301069 4.656788 2.942404 12 H 2.131020 4.937418 4.305011 5.011738 4.659157 13 H 1.088226 6.013444 2.458328 4.305988 5.309232 14 H 4.037753 3.745513 5.929042 5.610087 4.023117 15 O 4.746718 3.061142 5.904730 4.901875 3.214334 16 S 5.145194 2.727246 5.788409 4.318836 2.717264 17 O 6.399036 2.938947 6.833192 4.985966 3.165797 18 H 4.604717 2.109982 6.007224 4.933213 2.709156 19 H 4.881752 1.795132 4.766378 2.439801 1.080854 11 12 13 14 15 11 C 0.000000 12 H 2.632192 0.000000 13 H 4.570466 2.494833 0.000000 14 H 1.081589 2.426484 4.756958 0.000000 15 O 2.568543 4.208200 5.632626 3.054204 0.000000 16 S 3.450508 5.138015 6.104211 4.201072 1.417809 17 O 4.439220 6.432062 7.399405 5.226601 2.593104 18 H 1.080994 3.713126 5.562834 1.799282 2.472686 19 H 4.022915 5.614095 5.940050 5.103218 3.986969 16 17 18 19 16 S 0.000000 17 O 1.415273 0.000000 18 H 3.170360 3.861765 0.000000 19 H 3.146927 3.259345 3.733404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257759 0.6449001 0.5674479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8832463889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.967582629920E-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 -0.000124187 -0.000118255 -0.000383206 2 6 0.000037218 0.000043788 0.000019487 3 6 0.000456081 0.000157065 0.000499441 4 6 0.000689793 0.000124674 0.000552072 5 6 0.000645213 -0.000067706 0.000353833 6 6 0.000190085 -0.000159895 -0.000155673 7 1 0.000063702 0.000040896 0.000073505 8 1 -0.000046879 -0.000010652 -0.000067343 9 1 -0.000014755 0.000008974 -0.000005762 10 6 0.000724141 0.000297888 0.001071380 11 6 0.001069303 0.000241865 0.000986441 12 1 0.000078682 -0.000012999 0.000049023 13 1 0.000005504 -0.000024600 -0.000032112 14 1 0.000122429 0.000005451 0.000128219 15 8 -0.001613529 0.000212830 -0.001236126 16 16 -0.002314270 0.000257281 -0.001778907 17 8 -0.000109824 -0.001055202 -0.000263179 18 1 0.000082000 0.000028692 0.000071950 19 1 0.000059294 0.000029903 0.000116955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314270 RMS 0.000593463 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 = 0.005231042 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 3.76977 # 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 2.757168 -1.156011 -0.473426 2 6 0 1.623566 -1.555642 0.136180 3 6 0 0.675919 -0.597470 0.728497 4 6 0 1.005582 0.844568 0.603341 5 6 0 2.251010 1.195792 -0.096462 6 6 0 3.078867 0.259324 -0.599413 7 1 0 -1.130356 -0.408734 1.878385 8 1 0 3.466559 -1.868652 -0.893025 9 1 0 1.371085 -2.611309 0.232875 10 6 0 -0.444721 -1.040534 1.331329 11 6 0 0.200610 1.818215 1.067338 12 1 0 2.471050 2.260140 -0.189206 13 1 0 4.002142 0.520440 -1.112887 14 1 0 0.409183 2.871237 0.935779 15 8 0 -1.590692 1.191056 -0.709908 16 16 0 -2.060863 -0.145458 -0.692893 17 8 0 -3.230622 -0.746363 -0.171352 18 1 0 -0.728287 1.640634 1.590859 19 1 0 -0.702477 -2.087377 1.407374 --------------------------------------------------------------------- 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 2.831642 2.525323 1.471113 0.000000 6 C 1.456892 2.439897 2.876039 2.467314 1.347323 7 H 4.604594 3.454673 2.149534 2.785450 4.231804 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 3.778196 2.485209 1.345830 2.438438 12 H 3.439874 3.922283 3.497229 2.186223 1.090805 13 H 2.183887 3.395279 3.962850 3.468411 2.134405 14 H 4.870074 4.659543 3.485118 2.138596 2.695360 15 O 4.946568 4.311806 3.225734 2.930071 3.890374 16 S 4.927760 4.031253 3.116832 3.473249 4.554880 17 O 6.009384 4.930786 4.011603 4.590930 5.816001 18 H 4.922489 4.226522 2.779312 2.148305 3.452702 19 H 4.046480 2.703544 2.140251 3.487153 4.665170 6 7 8 9 10 6 C 0.000000 7 H 4.929842 0.000000 8 H 2.182841 5.562707 0.000000 9 H 3.442347 3.717022 2.492028 0.000000 10 C 4.222921 1.080989 4.575111 2.640282 0.000000 11 C 3.673222 2.718192 5.301173 4.656932 2.942548 12 H 2.130957 4.936390 4.305035 5.011895 4.659206 13 H 1.088244 6.012788 2.458242 4.305972 5.308995 14 H 4.038083 3.743915 5.929471 5.610494 4.023378 15 O 4.762889 3.077417 5.913640 4.911104 3.234176 16 S 5.156492 2.747113 5.793259 4.326169 2.740539 17 O 6.403459 2.954071 6.828805 4.981680 3.178967 18 H 4.604316 2.108137 6.006788 4.932596 2.708584 19 H 4.881881 1.795209 4.766607 2.440003 1.080787 11 12 13 14 15 11 C 0.000000 12 H 2.632318 0.000000 13 H 4.570475 2.494792 0.000000 14 H 1.081511 2.426999 4.757377 0.000000 15 O 2.600133 4.232235 5.647292 3.087199 0.000000 16 S 3.474001 5.155467 6.113907 4.225417 1.416905 17 O 4.459234 6.445808 7.402983 5.249853 2.594804 18 H 1.080953 3.713244 5.562557 1.799264 2.497878 19 H 4.023039 5.614379 5.940191 5.103533 4.002491 16 17 18 19 16 S 0.000000 17 O 1.414718 0.000000 18 H 3.190832 3.881344 0.000000 19 H 3.166604 3.268365 3.732613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145065 0.6413854 0.5654513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072804746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.995821036878E-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 -0.000120666 -0.000111216 -0.000351912 2 6 0.000027731 0.000045024 0.000017251 3 6 0.000424928 0.000152563 0.000458900 4 6 0.000650750 0.000117196 0.000512468 5 6 0.000614459 -0.000068857 0.000334718 6 6 0.000183585 -0.000153335 -0.000133006 7 1 0.000059201 0.000038836 0.000068926 8 1 -0.000045291 -0.000009407 -0.000061599 9 1 -0.000014974 0.000009177 -0.000005389 10 6 0.000647742 0.000292197 0.000948187 11 6 0.000988950 0.000226624 0.000883900 12 1 0.000075154 -0.000013564 0.000046727 13 1 0.000006105 -0.000023609 -0.000027958 14 1 0.000111455 0.000006105 0.000111276 15 8 -0.001528992 0.000208223 -0.001103397 16 16 -0.002127035 0.000214551 -0.001619159 17 8 -0.000081530 -0.000987005 -0.000249903 18 1 0.000077536 0.000027495 0.000068632 19 1 0.000050893 0.000029004 0.000101337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127035 RMS 0.000545498 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 = 0.005308715 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.03907 # 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 2.755723 -1.157404 -0.477571 2 6 0 1.623887 -1.555183 0.136325 3 6 0 0.680739 -0.595655 0.733985 4 6 0 1.013204 0.846145 0.609467 5 6 0 2.258308 1.195103 -0.092442 6 6 0 3.081231 0.257415 -0.601002 7 1 0 -1.122527 -0.402884 1.886853 8 1 0 3.461114 -1.870962 -0.902254 9 1 0 1.368938 -2.610357 0.232019 10 6 0 -0.437069 -1.036997 1.342475 11 6 0 0.212448 1.820813 1.077763 12 1 0 2.481722 2.258965 -0.182524 13 1 0 4.003573 0.516969 -1.116977 14 1 0 0.424895 2.873565 0.950919 15 8 0 -1.604473 1.192826 -0.719546 16 16 0 -2.070079 -0.144377 -0.700104 17 8 0 -3.231641 -0.755404 -0.173431 18 1 0 -0.717606 1.644172 1.599480 19 1 0 -0.695861 -2.083345 1.420927 --------------------------------------------------------------------- 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 4.604413 3.454698 2.148961 2.784445 4.230983 8 H 1.089540 2.133954 3.469030 3.957301 3.391650 9 H 2.130203 1.089747 2.187376 3.495199 3.921452 10 C 3.677089 2.443534 1.347047 2.487331 3.782369 11 C 4.213916 3.778335 2.485317 1.345544 2.438532 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 H 4.870528 4.659931 3.485399 2.138488 2.695782 15 O 4.959177 4.325087 3.245552 2.956129 3.913354 16 S 4.936000 4.041704 3.134846 3.493242 4.571476 17 O 6.008546 4.930695 4.019407 4.603976 5.826713 18 H 4.922091 4.226025 2.778718 2.147714 3.452583 19 H 4.046615 2.703774 2.140126 3.487303 4.665365 6 7 8 9 10 6 C 0.000000 7 H 4.929198 0.000000 8 H 2.182900 5.562745 0.000000 9 H 3.442381 3.717366 2.492083 0.000000 10 C 4.222681 1.080879 4.574946 2.640120 0.000000 11 C 3.673198 2.716912 5.301273 4.657040 2.942621 12 H 2.130901 4.935420 4.305057 5.012029 4.659220 13 H 1.088262 6.012156 2.458167 4.305957 5.308768 14 H 4.038418 3.742406 5.929874 5.610832 4.023530 15 O 4.779630 3.093846 5.922866 4.920452 3.253747 16 S 5.167906 2.767134 5.797935 4.333214 2.763262 17 O 6.407883 2.969411 6.824120 4.977004 3.191692 18 H 4.603952 2.106414 6.006375 4.932001 2.708029 19 H 4.881985 1.795294 4.766835 2.440213 1.080728 11 12 13 14 15 11 C 0.000000 12 H 2.632472 0.000000 13 H 4.570506 2.494751 0.000000 14 H 1.081439 2.427543 4.757801 0.000000 15 O 2.631708 4.256998 5.662589 3.119883 0.000000 16 S 3.497529 5.173281 6.123757 4.249558 1.416079 17 O 4.479300 6.459800 7.406587 5.272934 2.596444 18 H 1.080921 3.713383 5.562307 1.799263 2.523516 19 H 4.023088 5.614601 5.940309 5.103720 4.017524 16 17 18 19 16 S 0.000000 17 O 1.414201 0.000000 18 H 3.211881 3.901481 0.000000 19 H 3.185411 3.276520 3.731855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035093 0.6378848 0.5634282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1345340393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.102179379122E-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 -0.000114887 -0.000104385 -0.000319797 2 6 0.000018388 0.000045678 0.000013516 3 6 0.000393569 0.000147423 0.000418807 4 6 0.000611650 0.000110495 0.000473556 5 6 0.000582190 -0.000069184 0.000313085 6 6 0.000177654 -0.000146884 -0.000111626 7 1 0.000055067 0.000036684 0.000064481 8 1 -0.000043198 -0.000008313 -0.000055740 9 1 -0.000015203 0.000009343 -0.000005348 10 6 0.000580510 0.000283798 0.000840747 11 6 0.000918178 0.000213010 0.000796548 12 1 0.000071295 -0.000013934 0.000043850 13 1 0.000006711 -0.000022641 -0.000024072 14 1 0.000102188 0.000006439 0.000097424 15 8 -0.001449986 0.000202396 -0.000986929 16 16 -0.001955645 0.000177549 -0.001475450 17 8 -0.000055737 -0.000921825 -0.000236376 18 1 0.000073499 0.000026394 0.000065337 19 1 0.000043756 0.000027956 0.000087989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955645 RMS 0.000502075 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 = 0.005448698 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 = 4.30837 # 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 2.754247 -1.158822 -0.481646 2 6 0 1.624106 -1.554678 0.136432 3 6 0 0.685576 -0.593743 0.739410 4 6 0 1.020982 0.847739 0.615596 5 6 0 2.265781 1.194361 -0.088368 6 6 0 3.083726 0.255418 -0.602457 7 1 0 -1.114587 -0.396947 1.895447 8 1 0 3.455571 -1.873337 -0.911360 9 1 0 1.366574 -2.609329 0.231076 10 6 0 -0.429628 -1.033281 1.353225 11 6 0 0.224381 1.823487 1.087998 12 1 0 2.492683 2.257696 -0.175759 13 1 0 4.005202 0.513355 -1.120820 14 1 0 0.440566 2.875914 0.965404 15 8 0 -1.618650 1.194714 -0.728919 16 16 0 -2.079261 -0.143384 -0.707254 17 8 0 -3.232512 -0.764594 -0.175543 18 1 0 -0.706559 1.647909 1.608439 19 1 0 -0.689670 -2.079109 1.433728 --------------------------------------------------------------------- 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 4.604227 3.454695 2.148427 2.783508 4.230210 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 3.778453 2.485401 1.345296 2.438637 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 H 4.870951 4.660269 3.485631 2.138397 2.696195 15 O 4.972173 4.338601 3.265583 2.982577 3.936891 16 S 4.944170 4.051973 3.152775 3.513369 4.588243 17 O 6.007528 4.930344 4.027126 4.617112 5.837493 18 H 4.921724 4.225561 2.778175 2.147185 3.452487 19 H 4.046746 2.703990 2.140021 3.487421 4.665519 6 7 8 9 10 6 C 0.000000 7 H 4.928584 0.000000 8 H 2.182954 5.562755 0.000000 9 H 3.442407 3.717651 2.492138 0.000000 10 C 4.222451 1.080784 4.574802 2.639979 0.000000 11 C 3.673191 2.715721 5.301371 4.657122 2.942652 12 H 2.130849 4.934514 4.305078 5.012142 4.659208 13 H 1.088278 6.011552 2.458102 4.305942 5.308550 14 H 4.038747 3.741003 5.930251 5.611116 4.023611 15 O 4.796938 3.110428 5.932448 4.929899 3.273081 16 S 5.179427 2.787283 5.802479 4.339946 2.785458 17 O 6.412296 2.984923 6.819178 4.971919 3.203978 18 H 4.603624 2.104827 6.005987 4.931438 2.707508 19 H 4.882068 1.795385 4.767054 2.440419 1.080675 11 12 13 14 15 11 C 0.000000 12 H 2.632644 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.081373 2.428092 4.758218 0.000000 15 O 2.663326 4.282402 5.678516 3.152386 0.000000 16 S 3.521119 5.191372 6.133762 4.273579 1.415323 17 O 4.499423 6.473955 7.410209 5.295901 2.598012 18 H 1.080896 3.713536 5.562082 1.799274 2.549615 19 H 4.023093 5.614774 5.940405 5.103823 4.032117 16 17 18 19 16 S 0.000000 17 O 1.413721 0.000000 18 H 3.233493 3.922142 0.000000 19 H 3.203404 3.283861 3.731148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927784 0.6344025 0.5613814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7651100157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.104572492681E-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 -0.000107623 -0.000097843 -0.000288174 2 6 0.000009573 0.000045835 0.000009175 3 6 0.000363038 0.000141818 0.000380472 4 6 0.000573338 0.000104391 0.000436283 5 6 0.000549210 -0.000068799 0.000290142 6 6 0.000172038 -0.000140657 -0.000092075 7 1 0.000051311 0.000034522 0.000060234 8 1 -0.000040777 -0.000007373 -0.000050022 9 1 -0.000015390 0.000009480 -0.000005492 10 6 0.000521567 0.000273751 0.000747442 11 6 0.000855326 0.000200232 0.000722072 12 1 0.000067244 -0.000014102 0.000040619 13 1 0.000007264 -0.000021698 -0.000020538 14 1 0.000094238 0.000006498 0.000086055 15 8 -0.001375730 0.000195621 -0.000885068 16 16 -0.001800012 0.000146398 -0.001346972 17 8 -0.000032172 -0.000860222 -0.000222965 18 1 0.000069840 0.000025297 0.000062170 19 1 0.000037718 0.000026851 0.000076642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800012 RMS 0.000462906 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 = 0.005632691 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 = 4.57767 # 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 2.752763 -1.160264 -0.485613 2 6 0 1.624217 -1.554129 0.136489 3 6 0 0.690407 -0.591744 0.744744 4 6 0 1.028885 0.849349 0.621700 5 6 0 2.273390 1.193567 -0.084283 6 6 0 3.086350 0.253340 -0.603769 7 1 0 -1.106553 -0.390937 1.904151 8 1 0 3.449983 -1.875770 -0.920265 9 1 0 1.363988 -2.608227 0.230020 10 6 0 -0.422387 -1.029409 1.363604 11 6 0 0.236422 1.826232 1.098085 12 1 0 2.503860 2.256338 -0.169001 13 1 0 4.007032 0.509606 -1.124400 14 1 0 0.456247 2.878285 0.979356 15 8 0 -1.633211 1.196714 -0.738041 16 16 0 -2.088405 -0.142471 -0.714346 17 8 0 -3.233223 -0.773915 -0.177677 18 1 0 -0.695156 1.651827 1.617736 19 1 0 -0.683873 -2.074693 1.445838 --------------------------------------------------------------------- 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 4.604036 3.454670 2.147931 2.782640 4.229484 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 4.214170 3.778556 2.485470 1.345080 2.438749 12 H 3.440257 3.922596 3.497873 2.186407 1.090769 13 H 2.183966 3.395092 3.963164 3.468955 2.134282 14 H 4.871345 4.660566 3.485825 2.138320 2.696593 15 O 4.985562 4.352330 3.285793 3.009371 3.960927 16 S 4.952285 4.062050 3.170581 3.533584 4.605130 17 O 6.006340 4.929721 4.034714 4.630287 5.848290 18 H 4.921390 4.225132 2.777681 2.146713 3.452410 19 H 4.046869 2.704193 2.139934 3.487516 4.665640 6 7 8 9 10 6 C 0.000000 7 H 4.928000 0.000000 8 H 2.183004 5.562739 0.000000 9 H 3.442426 3.717884 2.492192 0.000000 10 C 4.222231 1.080703 4.574673 2.639852 0.000000 11 C 3.673198 2.714620 5.301465 4.657185 2.942655 12 H 2.130803 4.933670 4.305097 5.012237 4.659178 13 H 1.088294 6.010976 2.458047 4.305928 5.308341 14 H 4.039067 3.739706 5.930603 5.611356 4.023645 15 O 4.814793 3.127169 5.942409 4.939425 3.292208 16 S 5.191048 2.807542 5.806932 4.346354 2.807160 17 O 6.416682 3.000567 6.814012 4.966414 3.215839 18 H 4.603329 2.103370 6.005628 4.930912 2.707030 19 H 4.882131 1.795479 4.767261 2.440616 1.080628 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.081312 2.428634 4.758624 0.000000 15 O 2.695029 4.308360 5.695061 3.184803 0.000000 16 S 3.544787 5.209662 6.143915 4.297539 1.414630 17 O 4.519599 6.488192 7.413838 5.318785 2.599505 18 H 1.080876 3.713700 5.561883 1.799293 2.576191 19 H 4.023071 5.614907 5.940481 5.103869 4.046317 16 17 18 19 16 S 0.000000 17 O 1.413274 0.000000 18 H 3.255649 3.943288 0.000000 19 H 3.220650 3.290442 3.730500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823052 0.6309419 0.5593137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3991244578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.106781817148E-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 -0.000099611 -0.000091645 -0.000258029 2 6 0.000001659 0.000045560 0.000004991 3 6 0.000334034 0.000135869 0.000344797 4 6 0.000536385 0.000098713 0.000401314 5 6 0.000516199 -0.000067833 0.000266907 6 6 0.000166415 -0.000134665 -0.000074795 7 1 0.000047914 0.000032392 0.000056215 8 1 -0.000038184 -0.000006573 -0.000044613 9 1 -0.000015484 0.000009590 -0.000005688 10 6 0.000470006 0.000262694 0.000666634 11 6 0.000798925 0.000187875 0.000658220 12 1 0.000063126 -0.000014085 0.000037240 13 1 0.000007717 -0.000020780 -0.000017403 14 1 0.000087303 0.000006339 0.000076648 15 8 -0.001305560 0.000188156 -0.000795993 16 16 -0.001659393 0.000120828 -0.001232651 17 8 -0.000010563 -0.000802320 -0.000209959 18 1 0.000066489 0.000024154 0.000059137 19 1 0.000032623 0.000025732 0.000067026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659393 RMS 0.000427627 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 = 0.005848635 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 = 4.84698 # 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 2.751286 -1.161729 -0.489446 2 6 0 1.624220 -1.553539 0.136491 3 6 0 0.695212 -0.589667 0.749971 4 6 0 1.036887 0.850973 0.627759 5 6 0 2.281101 1.192724 -0.080223 6 6 0 3.089094 0.251184 -0.604936 7 1 0 -1.098434 -0.384865 1.912950 8 1 0 3.444391 -1.878255 -0.928912 9 1 0 1.361184 -2.607055 0.228840 10 6 0 -0.415333 -1.025402 1.373641 11 6 0 0.248577 1.829037 1.108059 12 1 0 2.515189 2.254897 -0.162324 13 1 0 4.009055 0.505731 -1.127714 14 1 0 0.471966 2.880675 0.992869 15 8 0 -1.648136 1.198819 -0.746928 16 16 0 -2.097505 -0.141627 -0.721385 17 8 0 -3.233762 -0.783348 -0.179824 18 1 0 -0.683410 1.655906 1.627371 19 1 0 -0.678438 -2.070122 1.457320 --------------------------------------------------------------------- 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 4.603843 3.454627 2.147471 2.781835 4.228804 8 H 1.089465 2.133904 3.469451 3.958280 3.391818 9 H 2.130091 1.089775 2.187452 3.496034 3.921745 10 C 3.676569 2.443204 1.346157 2.487180 3.782137 11 C 4.214292 3.778645 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 H 4.871712 4.660829 3.485988 2.138254 2.696974 15 O 4.999340 4.366259 3.306156 3.036463 3.985403 16 S 4.960361 4.071939 3.188243 3.553851 4.622096 17 O 6.004985 4.928817 4.042136 4.643451 5.859052 18 H 4.921089 4.224738 2.777233 2.146290 3.452353 19 H 4.046985 2.704381 2.139860 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 4.927444 0.000000 8 H 2.183050 5.562702 0.000000 9 H 3.442439 3.718074 2.492245 0.000000 10 C 4.222020 1.080633 4.574557 2.639736 0.000000 11 C 3.673215 2.713605 5.301556 4.657234 2.942641 12 H 2.130760 4.932888 4.305116 5.012316 4.659132 13 H 1.088310 6.010428 2.457999 4.305913 5.308140 14 H 4.039376 3.738510 5.930932 5.611561 4.023645 15 O 4.833169 3.144071 5.952759 4.949021 3.311159 16 S 5.202757 2.827902 5.811330 4.352447 2.828408 17 O 6.421019 3.016309 6.808647 4.960488 3.227288 18 H 4.603067 2.102034 6.005299 4.930424 2.706595 19 H 4.882178 1.795574 4.767455 2.440803 1.080586 11 12 13 14 15 11 C 0.000000 12 H 2.633013 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429162 4.759015 0.000000 15 O 2.726843 4.334783 5.712195 3.217198 0.000000 16 S 3.568541 5.228081 6.154206 4.321476 1.413995 17 O 4.539811 6.502437 7.417453 5.341600 2.600924 18 H 1.080861 3.713871 5.561710 1.799318 2.603252 19 H 4.023032 5.615006 5.940539 5.103874 4.060172 16 17 18 19 16 S 0.000000 17 O 1.412860 0.000000 18 H 3.278329 3.964872 0.000000 19 H 3.237220 3.296317 3.729909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720787 0.6275058 0.5572287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366979210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.108825550719E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-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 -0.000091439 -0.000085821 -0.000230016 2 6 -0.000005066 0.000044906 0.000001509 3 6 0.000307032 0.000129649 0.000312365 4 6 0.000501138 0.000093327 0.000369017 5 6 0.000483704 -0.000066436 0.000244160 6 6 0.000160489 -0.000128854 -0.000060029 7 1 0.000044846 0.000030307 0.000052438 8 1 -0.000035554 -0.000005890 -0.000039625 9 1 -0.000015451 0.000009665 -0.000005836 10 6 0.000424935 0.000251003 0.000596780 11 6 0.000747703 0.000175739 0.000602958 12 1 0.000059036 -0.000013910 0.000033870 13 1 0.000008023 -0.000019880 -0.000014701 14 1 0.000081149 0.000006021 0.000068764 15 8 -0.001238932 0.000180235 -0.000717873 16 16 -0.001532633 0.000100352 -0.001131288 17 8 0.000009310 -0.000747982 -0.000197581 18 1 0.000063377 0.000022954 0.000056205 19 1 0.000028333 0.000024617 0.000058885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532633 RMS 0.000395836 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 = 0.006096147 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 = 5.11628 # 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 2.749828 -1.163213 -0.493129 2 6 0 1.624122 -1.552913 0.136444 3 6 0 0.699981 -0.587524 0.755084 4 6 0 1.044965 0.852603 0.633763 5 6 0 2.288881 1.191836 -0.076216 6 6 0 3.091947 0.248959 -0.605967 7 1 0 -1.090242 -0.378745 1.921836 8 1 0 3.438825 -1.880787 -0.937265 9 1 0 1.358178 -2.605816 0.227547 10 6 0 -0.408450 -1.021281 1.383367 11 6 0 0.260841 1.831889 1.117946 12 1 0 2.526613 2.253379 -0.155784 13 1 0 4.011254 0.501739 -1.130779 14 1 0 0.487738 2.883073 1.006017 15 8 0 -1.663402 1.201024 -0.755592 16 16 0 -2.106563 -0.140840 -0.728382 17 8 0 -3.234116 -0.792877 -0.181979 18 1 0 -0.671341 1.660116 1.637334 19 1 0 -0.673331 -2.065417 1.468236 --------------------------------------------------------------------- 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 4.603649 3.454572 2.147044 2.781090 4.228169 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 3.778725 2.485573 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 H 4.872055 4.661062 3.486124 2.138196 2.697338 15 O 5.013493 4.380378 3.326654 3.063814 4.010260 16 S 4.968413 4.081652 3.205758 3.574142 4.639103 17 O 6.003462 4.927629 4.049367 4.656562 5.869733 18 H 4.920820 4.224379 2.776829 2.145912 3.452312 19 H 4.047092 2.704556 2.139799 3.487654 4.665805 6 7 8 9 10 6 C 0.000000 7 H 4.926917 0.000000 8 H 2.183093 5.562646 0.000000 9 H 3.442447 3.718227 2.492297 0.000000 10 C 4.221817 1.080574 4.574451 2.639629 0.000000 11 C 3.673242 2.712668 5.301644 4.657272 2.942614 12 H 2.130721 4.932163 4.305133 5.012381 4.659075 13 H 1.088324 6.009906 2.457957 4.305899 5.307947 14 H 4.039673 3.737406 5.931241 5.611736 4.023621 15 O 4.852027 3.161139 5.963496 4.958683 3.329967 16 S 5.214541 2.848361 5.815700 4.358248 2.849253 17 O 6.425283 3.032118 6.803098 4.954151 3.238342 18 H 4.602837 2.100804 6.004999 4.929972 2.706197 19 H 4.882210 1.795669 4.767636 2.440977 1.080549 11 12 13 14 15 11 C 0.000000 12 H 2.633204 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081202 2.429672 4.759392 0.000000 15 O 2.758777 4.361588 5.729877 3.249609 0.000000 16 S 3.592379 5.246568 6.164618 4.345410 1.413411 17 O 4.560036 6.516622 7.421026 5.364339 2.602271 18 H 1.080849 3.714047 5.561563 1.799347 2.630788 19 H 4.022981 5.615077 5.940582 5.103850 4.073731 16 17 18 19 16 S 0.000000 17 O 1.412474 0.000000 18 H 3.301502 3.986840 0.000000 19 H 3.253195 3.301543 3.729370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620848 0.6240968 0.5551299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6779399885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.110719716054E-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 -0.000083538 -0.000080363 -0.000204493 2 6 -0.000010459 0.000043920 -0.000000947 3 6 0.000282282 0.000123206 0.000283428 4 6 0.000467786 0.000088109 0.000339538 5 6 0.000452103 -0.000064742 0.000222420 6 6 0.000154057 -0.000123170 -0.000047837 7 1 0.000042070 0.000028274 0.000048910 8 1 -0.000032991 -0.000005299 -0.000035114 9 1 -0.000015264 0.000009698 -0.000005869 10 6 0.000385564 0.000238889 0.000536490 11 6 0.000700608 0.000163772 0.000554506 12 1 0.000055047 -0.000013612 0.000030621 13 1 0.000008155 -0.000018992 -0.000012432 14 1 0.000075589 0.000005593 0.000062053 15 8 -0.001175398 0.000172063 -0.000648948 16 16 -0.001418428 0.000084375 -0.001041652 17 8 0.000027647 -0.000696928 -0.000186000 18 1 0.000060440 0.000021699 0.000053329 19 1 0.000024732 0.000023508 0.000051997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418428 RMS 0.000367128 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 = 0.006377566 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.38559 # 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 2.748396 -1.164716 -0.496656 2 6 0 1.623933 -1.552256 0.136359 3 6 0 0.704711 -0.585327 0.760090 4 6 0 1.053101 0.854235 0.639705 5 6 0 2.296703 1.190904 -0.072283 6 6 0 3.094892 0.246668 -0.606876 7 1 0 -1.081982 -0.372593 1.930803 8 1 0 3.433304 -1.883358 -0.945310 9 1 0 1.354991 -2.604518 0.226161 10 6 0 -0.401720 -1.017066 1.392816 11 6 0 0.273205 1.834771 1.127763 12 1 0 2.538082 2.251791 -0.149422 13 1 0 4.013604 0.497644 -1.133621 14 1 0 0.503560 2.885470 1.018853 15 8 0 -1.678985 1.203322 -0.764041 16 16 0 -2.115578 -0.140096 -0.735349 17 8 0 -3.234272 -0.802485 -0.184135 18 1 0 -0.658975 1.664431 1.647607 19 1 0 -0.668516 -2.060601 1.478654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 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 4.603457 3.454507 2.146648 2.780400 4.227575 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 H 4.872378 4.661270 3.486237 2.138145 2.697683 15 O 5.028001 4.394678 3.347274 3.091384 4.035440 16 S 4.976451 4.091212 3.223135 3.594440 4.656119 17 O 6.001766 4.926158 4.056390 4.669582 5.880288 18 H 4.920581 4.224052 2.776461 2.145574 3.452287 19 H 4.047190 2.704718 2.139748 3.487703 4.665857 6 7 8 9 10 6 C 0.000000 7 H 4.926416 0.000000 8 H 2.183134 5.562576 0.000000 9 H 3.442451 3.718351 2.492349 0.000000 10 C 4.221621 1.080524 4.574353 2.639531 0.000000 11 C 3.673277 2.711800 5.301731 4.657299 2.942576 12 H 2.130684 4.931490 4.305150 5.012434 4.659009 13 H 1.088339 6.009410 2.457921 4.305884 5.307760 14 H 4.039959 3.736385 5.931531 5.611886 4.023576 15 O 4.871322 3.178381 5.974609 4.968416 3.348665 16 S 5.226384 2.868927 5.820064 4.363797 2.869752 17 O 6.429443 3.047970 6.797370 4.947423 3.249026 18 H 4.602637 2.099667 6.004730 4.929553 2.705831 19 H 4.882230 1.795763 4.767804 2.441140 1.080516 11 12 13 14 15 11 C 0.000000 12 H 2.633397 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.081153 2.430164 4.759755 0.000000 15 O 2.790823 4.388701 5.748055 3.282047 0.000000 16 S 3.616293 5.265073 6.175128 4.369343 1.412873 17 O 4.580239 6.530687 7.424524 5.386982 2.603549 18 H 1.080839 3.714227 5.561440 1.799377 2.658775 19 H 4.022921 5.615126 5.940610 5.103803 4.087044 16 17 18 19 16 S 0.000000 17 O 1.412116 0.000000 18 H 3.325130 4.009127 0.000000 19 H 3.268660 3.306180 3.728874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523069 0.6207168 0.5530210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229401315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000130 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) = -0.112478263115E-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 -0.000076201 -0.000075268 -0.000181592 2 6 -0.000014457 0.000042636 -0.000002249 3 6 0.000259836 0.000116561 0.000258009 4 6 0.000436375 0.000082986 0.000312813 5 6 0.000421679 -0.000062874 0.000202013 6 6 0.000146999 -0.000117546 -0.000038117 7 1 0.000039558 0.000026292 0.000045640 8 1 -0.000030563 -0.000004773 -0.000031086 9 1 -0.000014916 0.000009677 -0.000005751 10 6 0.000351216 0.000226486 0.000484552 11 6 0.000656781 0.000151980 0.000511372 12 1 0.000051202 -0.000013228 0.000027563 13 1 0.000008101 -0.000018106 -0.000010580 14 1 0.000070483 0.000005102 0.000056237 15 8 -0.001114580 0.000163806 -0.000587610 16 16 -0.001315455 0.000072307 -0.000962512 17 8 0.000044603 -0.000648847 -0.000175344 18 1 0.000057613 0.000020401 0.000050456 19 1 0.000021725 0.000022407 0.000046186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315455 RMS 0.000341118 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 = 0.006703146 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.65489 # 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 2.746990 -1.166236 -0.500027 2 6 0 1.623668 -1.551572 0.136253 3 6 0 0.709403 -0.583088 0.765003 4 6 0 1.061279 0.855861 0.645586 5 6 0 2.304541 1.189931 -0.068438 6 6 0 3.097907 0.244320 -0.607683 7 1 0 -1.073658 -0.366423 1.939853 8 1 0 3.427839 -1.885962 -0.953048 9 1 0 1.351655 -2.603167 0.224716 10 6 0 -0.395122 -1.012779 1.402031 11 6 0 0.285650 1.837670 1.137518 12 1 0 2.549556 2.250137 -0.143263 13 1 0 4.016072 0.493457 -1.136280 14 1 0 0.519419 2.887854 1.031409 15 8 0 -1.694856 1.205711 -0.772279 16 16 0 -2.124556 -0.139379 -0.742305 17 8 0 -3.234217 -0.812155 -0.186291 18 1 0 -0.646348 1.668821 1.658157 19 1 0 -0.663953 -2.055698 1.488643 --------------------------------------------------------------------- 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 4.603268 3.454435 2.146281 2.779759 4.227020 8 H 1.089399 2.133876 3.469737 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 2.186609 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.872681 4.661456 3.486331 2.138099 2.698012 15 O 5.042842 4.409154 3.368011 3.119137 4.060889 16 S 4.984485 4.100650 3.240397 3.614732 4.673121 17 O 5.999887 4.924410 4.063197 4.682476 5.890677 18 H 4.920371 4.223753 2.776126 2.145272 3.452276 19 H 4.047281 2.704868 2.139706 3.487742 4.665893 6 7 8 9 10 6 C 0.000000 7 H 4.925942 0.000000 8 H 2.183171 5.562496 0.000000 9 H 3.442451 3.718450 2.492399 0.000000 10 C 4.221433 1.080482 4.574263 2.639439 0.000000 11 C 3.673319 2.710994 5.301816 4.657318 2.942528 12 H 2.130651 4.930866 4.305165 5.012478 4.658935 13 H 1.088352 6.008939 2.457891 4.305869 5.307579 14 H 4.040234 3.735436 5.931804 5.612013 4.023516 15 O 4.891006 3.195802 5.986078 4.978231 3.367288 16 S 5.238269 2.889620 5.824436 4.369144 2.889973 17 O 6.433467 3.063850 6.791463 4.940331 3.259367 18 H 4.602464 2.098610 6.004488 4.929163 2.705492 19 H 4.882239 1.795856 4.767959 2.441293 1.080487 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570898 2.494529 0.000000 14 H 1.081108 2.430636 4.760105 0.000000 15 O 2.822960 4.416052 5.766672 3.314500 0.000000 16 S 3.640268 5.283555 6.185710 4.393268 1.412377 17 O 4.600381 6.544579 7.427906 5.409496 2.604765 18 H 1.080831 3.714410 5.561341 1.799408 2.687166 19 H 4.022853 5.615155 5.940627 5.103738 4.100161 16 17 18 19 16 S 0.000000 17 O 1.411781 0.000000 18 H 3.349164 4.031662 0.000000 19 H 3.283712 3.310296 3.728415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427262 0.6173673 0.5509056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717589016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.114113250065E-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=6.12D-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 -0.000069572 -0.000070520 -0.000161265 2 6 -0.000017116 0.000041084 -0.000002413 3 6 0.000239665 0.000109744 0.000235950 4 6 0.000406863 0.000077880 0.000288641 5 6 0.000392575 -0.000060929 0.000183081 6 6 0.000139321 -0.000111936 -0.000030651 7 1 0.000037282 0.000024365 0.000042630 8 1 -0.000028313 -0.000004293 -0.000027524 9 1 -0.000014420 0.000009594 -0.000005480 10 6 0.000321312 0.000213877 0.000439921 11 6 0.000615530 0.000140426 0.000472347 12 1 0.000047531 -0.000012789 0.000024736 13 1 0.000007872 -0.000017219 -0.000009097 14 1 0.000065730 0.000004579 0.000051106 15 8 -0.001056166 0.000155646 -0.000532451 16 16 -0.001222498 0.000063530 -0.000892660 17 8 0.000060326 -0.000603425 -0.000165717 18 1 0.000054849 0.000019083 0.000047555 19 1 0.000019229 0.000021303 0.000041291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222498 RMS 0.000317458 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 = 0.007083267 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.92420 # 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 2.745612 -1.167771 -0.503247 2 6 0 1.623340 -1.550870 0.136146 3 6 0 0.714062 -0.580821 0.769842 4 6 0 1.069485 0.857473 0.651408 5 6 0 2.312373 1.188917 -0.064689 6 6 0 3.100971 0.241921 -0.608410 7 1 0 -1.065268 -0.360255 1.948995 8 1 0 3.422433 -1.888593 -0.960492 9 1 0 1.348203 -2.601775 0.223249 10 6 0 -0.388631 -1.008441 1.411054 11 6 0 0.298158 1.840568 1.147208 12 1 0 2.560999 2.248423 -0.137321 13 1 0 4.018625 0.489191 -1.138796 14 1 0 0.535293 2.890213 1.043702 15 8 0 -1.710991 1.208189 -0.780305 16 16 0 -2.133501 -0.138673 -0.749267 17 8 0 -3.233939 -0.821874 -0.188448 18 1 0 -0.633498 1.673257 1.668943 19 1 0 -0.659598 -2.050730 1.498276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 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 4.603083 3.454359 2.145942 2.779165 4.226501 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496769 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 H 4.872966 4.661622 3.486407 2.138057 2.698324 15 O 5.057989 4.423805 3.388863 3.147038 4.086555 16 S 4.992526 4.110002 3.257577 3.635013 4.690089 17 O 5.997814 4.922394 4.069784 4.695212 5.900862 18 H 4.920186 4.223480 2.775819 2.145001 3.452277 19 H 4.047364 2.705007 2.139670 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.925493 0.000000 8 H 2.183206 5.562408 0.000000 9 H 3.442449 3.718528 2.492448 0.000000 10 C 4.221251 1.080446 4.574178 2.639353 0.000000 11 C 3.673368 2.710242 5.301899 4.657328 2.942473 12 H 2.130621 4.930286 4.305180 5.012514 4.658856 13 H 1.088366 6.008492 2.457864 4.305855 5.307404 14 H 4.040499 3.734554 5.932062 5.612121 4.023442 15 O 4.911028 3.213417 5.997880 4.988147 3.385873 16 S 5.250180 2.910471 5.828828 4.374349 2.909993 17 O 6.437322 3.079755 6.785368 4.932907 3.269402 18 H 4.602317 2.097624 6.004272 4.928800 2.705175 19 H 4.882238 1.795946 4.768102 2.441436 1.080461 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.081065 2.431089 4.760442 0.000000 15 O 2.855150 4.443581 5.785669 3.346938 0.000000 16 S 3.664284 5.301984 6.196337 4.417165 1.411919 17 O 4.620420 6.558250 7.431132 5.431840 2.605920 18 H 1.080825 3.714595 5.561264 1.799438 2.715896 19 H 4.022778 5.615170 5.940632 5.103657 4.113138 16 17 18 19 16 S 0.000000 17 O 1.411469 0.000000 18 H 3.373550 4.054365 0.000000 19 H 3.298455 3.313964 3.727987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333227 0.6140493 0.5487868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244239495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.115635079488E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 -0.000063695 -0.000066090 -0.000143363 2 6 -0.000018555 0.000039285 -0.000001551 3 6 0.000221626 0.000102771 0.000216963 4 6 0.000379153 0.000072754 0.000266745 5 6 0.000364873 -0.000058972 0.000165641 6 6 0.000131104 -0.000106337 -0.000025119 7 1 0.000035224 0.000022496 0.000039893 8 1 -0.000026257 -0.000003841 -0.000024391 9 1 -0.000013794 0.000009442 -0.000005067 10 6 0.000295373 0.000201128 0.000401698 11 6 0.000576327 0.000129178 0.000436466 12 1 0.000044044 -0.000012322 0.000022150 13 1 0.000007489 -0.000016329 -0.000007936 14 1 0.000061247 0.000004053 0.000046494 15 8 -0.000999942 0.000147690 -0.000482284 16 16 -0.001138421 0.000057563 -0.000830972 17 8 0.000074910 -0.000560417 -0.000157173 18 1 0.000052112 0.000017761 0.000044615 19 1 0.000017182 0.000020189 0.000037192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138421 RMS 0.000295844 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 = 0.007537291 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 = 6.19351 # 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 2.744257 -1.169320 -0.506325 2 6 0 1.622970 -1.550156 0.136061 3 6 0 0.718700 -0.578540 0.774632 4 6 0 1.077707 0.859062 0.657175 5 6 0 2.320179 1.187865 -0.061042 6 6 0 3.104063 0.239476 -0.609080 7 1 0 -1.056801 -0.354108 1.958245 8 1 0 3.417082 -1.891244 -0.967663 9 1 0 1.344672 -2.600349 0.221802 10 6 0 -0.382217 -1.004075 1.419936 11 6 0 0.310701 1.843452 1.156822 12 1 0 2.572383 2.246652 -0.131602 13 1 0 4.021225 0.484859 -1.141215 14 1 0 0.551150 2.892536 1.055731 15 8 0 -1.727363 1.210754 -0.788110 16 16 0 -2.142423 -0.137959 -0.756259 17 8 0 -3.233425 -0.831627 -0.190610 18 1 0 -0.620471 1.677716 1.679910 19 1 0 -0.655402 -2.045722 1.507630 --------------------------------------------------------------------- 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 4.602903 3.454281 2.145626 2.778613 4.226015 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 4.214860 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 H 4.873234 4.661770 3.486468 2.138019 2.698620 15 O 5.073415 4.438631 3.409833 3.175052 4.112390 16 S 5.000581 4.119310 3.274716 3.655282 4.707011 17 O 5.995531 4.920118 4.076154 4.707762 5.910808 18 H 4.920023 4.223227 2.775535 2.144758 3.452288 19 H 4.047441 2.705136 2.139641 3.487794 4.665929 6 7 8 9 10 6 C 0.000000 7 H 4.925067 0.000000 8 H 2.183239 5.562316 0.000000 9 H 3.442445 3.718590 2.492497 0.000000 10 C 4.221075 1.080416 4.574098 2.639273 0.000000 11 C 3.673421 2.709541 5.301981 4.657331 2.942410 12 H 2.130592 4.929746 4.305194 5.012543 4.658772 13 H 1.088379 6.008067 2.457840 4.305840 5.307233 14 H 4.040753 3.733730 5.932305 5.612210 4.023357 15 O 4.931339 3.231240 6.009987 4.998183 3.404461 16 S 5.262103 2.931524 5.833249 4.379475 2.929899 17 O 6.440972 3.095690 6.779074 4.925184 3.279174 18 H 4.602191 2.096703 6.004078 4.928459 2.704876 19 H 4.882229 1.796032 4.768235 2.441570 1.080438 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.081024 2.431524 4.760767 0.000000 15 O 2.887346 4.471230 5.804987 3.379313 0.000000 16 S 3.688317 5.320334 6.206984 4.441007 1.411494 17 O 4.640307 6.571658 7.434160 5.453968 2.607019 18 H 1.080819 3.714779 5.561205 1.799468 2.744883 19 H 4.022697 5.615171 5.940628 5.103565 4.126034 16 17 18 19 16 S 0.000000 17 O 1.411177 0.000000 18 H 3.398225 4.077153 0.000000 19 H 3.313002 3.317265 3.727585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240753 0.6107634 0.5466678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809289956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.117052766275E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 -0.000058533 -0.000061971 -0.000127645 2 6 -0.000018948 0.000037269 0.000000145 3 6 0.000205549 0.000095656 0.000200740 4 6 0.000353129 0.000067583 0.000246784 5 6 0.000338601 -0.000057060 0.000149665 6 6 0.000122482 -0.000100747 -0.000021191 7 1 0.000033369 0.000020680 0.000037420 8 1 -0.000024399 -0.000003408 -0.000021646 9 1 -0.000013063 0.000009222 -0.000004543 10 6 0.000272995 0.000188302 0.000369121 11 6 0.000538781 0.000118318 0.000402991 12 1 0.000040748 -0.000011841 0.000019802 13 1 0.000006981 -0.000015441 -0.000007040 14 1 0.000056982 0.000003548 0.000042283 15 8 -0.000945746 0.000140079 -0.000436153 16 16 -0.001062319 0.000053905 -0.000776376 17 8 0.000088489 -0.000519609 -0.000149773 18 1 0.000049370 0.000016451 0.000041634 19 1 0.000015533 0.000019065 0.000033783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062319 RMS 0.000276024 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 = 0.008069718 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 = 6.46282 # 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 2.742922 -1.170882 -0.509273 2 6 0 1.622573 -1.549439 0.136020 3 6 0 0.723327 -0.576260 0.779401 4 6 0 1.085934 0.860620 0.662890 5 6 0 2.327945 1.186773 -0.057500 6 6 0 3.107160 0.236990 -0.609716 7 1 0 -1.048244 -0.348004 1.967632 8 1 0 3.411783 -1.893911 -0.974584 9 1 0 1.341098 -2.598903 0.220416 10 6 0 -0.375848 -0.999705 1.428733 11 6 0 0.323250 1.846307 1.166342 12 1 0 2.583685 2.244827 -0.126107 13 1 0 4.023840 0.480474 -1.143577 14 1 0 0.566954 2.894813 1.067481 15 8 0 -1.743948 1.213410 -0.795680 16 16 0 -2.151330 -0.137218 -0.763304 17 8 0 -3.232661 -0.841403 -0.192785 18 1 0 -0.607317 1.682171 1.690998 19 1 0 -0.651313 -2.040699 1.516788 --------------------------------------------------------------------- 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 2.871685 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 4.602731 3.454202 2.145334 2.778099 4.225559 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 3.963321 3.469745 2.134123 14 H 4.873486 4.661901 3.486515 2.137984 2.698902 15 O 5.089094 4.453634 3.430924 3.203142 4.138348 16 S 5.008662 4.128618 3.291861 3.675539 4.723877 17 O 5.993022 4.917593 4.082314 4.720098 5.920484 18 H 4.919879 4.222993 2.775272 2.144540 3.452307 19 H 4.047510 2.705256 2.139616 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 4.924664 0.000000 8 H 2.183269 5.562221 0.000000 9 H 3.442439 3.718638 2.492544 0.000000 10 C 4.220904 1.080390 4.574023 2.639198 0.000000 11 C 3.673477 2.708885 5.302059 4.657325 2.942341 12 H 2.130566 4.929241 4.305208 5.012566 4.658685 13 H 1.088391 6.007664 2.457819 4.305827 5.307067 14 H 4.040997 3.732961 5.932534 5.612284 4.023263 15 O 4.951891 3.249294 6.022375 5.008362 3.423096 16 S 5.274024 2.952836 5.837708 4.384592 2.949787 17 O 6.444384 3.111676 6.772564 4.917196 3.288732 18 H 4.602083 2.095842 6.003904 4.928136 2.704592 19 H 4.882213 1.796116 4.768357 2.441695 1.080418 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080986 2.431941 4.761079 0.000000 15 O 2.919486 4.498950 5.824569 3.411562 0.000000 16 S 3.712338 5.338588 6.217626 4.464757 1.411100 17 O 4.659991 6.584766 7.436946 5.475825 2.608065 18 H 1.080814 3.714962 5.561161 1.799496 2.774029 19 H 4.022611 5.615162 5.940615 5.103462 4.138911 16 17 18 19 16 S 0.000000 17 O 1.410902 0.000000 18 H 3.423120 4.099939 0.000000 19 H 3.327478 3.320288 3.727204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149628 0.6075100 0.5445510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412398478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.118374214933E-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 -0.000054010 -0.000058148 -0.000113862 2 6 -0.000018476 0.000035067 0.000002458 3 6 0.000191237 0.000088413 0.000186933 4 6 0.000328663 0.000062371 0.000228456 5 6 0.000313746 -0.000055221 0.000135046 6 6 0.000113640 -0.000095207 -0.000018506 7 1 0.000031719 0.000018921 0.000035223 8 1 -0.000022727 -0.000002990 -0.000019241 9 1 -0.000012255 0.000008937 -0.000003936 10 6 0.000253834 0.000175463 0.000341504 11 6 0.000502627 0.000107923 0.000371388 12 1 0.000037641 -0.000011360 0.000017679 13 1 0.000006383 -0.000014557 -0.000006353 14 1 0.000052895 0.000003082 0.000038385 15 8 -0.000893533 0.000132910 -0.000393328 16 16 -0.000993358 0.000052149 -0.000727920 17 8 0.000101133 -0.000480849 -0.000143530 18 1 0.000046613 0.000015170 0.000038631 19 1 0.000014229 0.000017926 0.000030973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993358 RMS 0.000257794 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 = 0.008693249 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 = 6.73213 # 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 2.741604 -1.172457 -0.512102 2 6 0 1.622167 -1.548727 0.136043 3 6 0 0.727957 -0.573995 0.784175 4 6 0 1.094153 0.862137 0.668554 5 6 0 2.335653 1.185641 -0.054064 6 6 0 3.110243 0.234470 -0.610337 7 1 0 -1.039573 -0.341965 1.977192 8 1 0 3.406528 -1.896587 -0.981283 9 1 0 1.337514 -2.597447 0.219127 10 6 0 -0.369487 -0.995353 1.437502 11 6 0 0.335772 1.849120 1.175741 12 1 0 2.594882 2.242951 -0.120833 13 1 0 4.026438 0.476047 -1.145919 14 1 0 0.582661 2.897034 1.078927 15 8 0 -1.760723 1.216160 -0.802996 16 16 0 -2.160233 -0.136431 -0.770425 17 8 0 -3.231635 -0.851190 -0.194982 18 1 0 -0.594090 1.686602 1.702138 19 1 0 -0.647271 -2.035688 1.525839 --------------------------------------------------------------------- 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 1.472465 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.602564 3.454123 2.145062 2.777622 4.225130 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 3.781439 11 C 4.215065 3.779041 2.485683 1.344067 2.439702 12 H 3.440877 3.922880 3.498519 2.186771 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.873722 4.662017 3.486551 2.137951 2.699169 15 O 5.105003 4.468818 3.452144 3.231271 4.164388 16 S 5.016780 4.137972 3.309061 3.695786 4.740679 17 O 5.990272 4.914828 4.088271 4.732191 5.929859 18 H 4.919749 4.222772 2.775025 2.144342 3.452332 19 H 4.047572 2.705368 2.139594 3.487820 4.665928 6 7 8 9 10 6 C 0.000000 7 H 4.924282 0.000000 8 H 2.183297 5.562125 0.000000 9 H 3.442431 3.718674 2.492591 0.000000 10 C 4.220738 1.080369 4.573951 2.639128 0.000000 11 C 3.673536 2.708274 5.302133 4.657312 2.942267 12 H 2.130542 4.928769 4.305220 5.012584 4.658595 13 H 1.088403 6.007281 2.457801 4.305813 5.306905 14 H 4.041229 3.732243 5.932748 5.612342 4.023163 15 O 4.972640 3.267607 6.035020 5.018706 3.441825 16 S 5.285936 2.974479 5.842212 4.389766 2.969758 17 O 6.447526 3.127745 6.765821 4.908974 3.298133 18 H 4.601990 2.095040 6.003744 4.927829 2.704323 19 H 4.882190 1.796196 4.768469 2.441811 1.080400 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080949 2.432341 4.761378 0.000000 15 O 2.951496 4.526692 5.844364 3.443606 0.000000 16 S 3.736311 5.356729 6.228244 4.488372 1.410734 17 O 4.679417 6.597538 7.439453 5.497352 2.609061 18 H 1.080809 3.715143 5.561129 1.799522 2.803220 19 H 4.022521 5.615144 5.940594 5.103353 4.151838 16 17 18 19 16 S 0.000000 17 O 1.410644 0.000000 18 H 3.448162 4.122632 0.000000 19 H 3.342014 3.323130 3.726842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059647 0.6042892 0.5424387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6052996438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.119606486305E-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 -0.000050036 -0.000054618 -0.000101773 2 6 -0.000017323 0.000032700 0.000005201 3 6 0.000178490 0.000081088 0.000175196 4 6 0.000305660 0.000057116 0.000211497 5 6 0.000290299 -0.000053473 0.000121702 6 6 0.000104755 -0.000089754 -0.000016766 7 1 0.000030259 0.000017219 0.000033287 8 1 -0.000021225 -0.000002583 -0.000017127 9 1 -0.000011399 0.000008595 -0.000003276 10 6 0.000237602 0.000162680 0.000318257 11 6 0.000467697 0.000098059 0.000341282 12 1 0.000034718 -0.000010885 0.000015768 13 1 0.000005729 -0.000013685 -0.000005823 14 1 0.000048967 0.000002667 0.000034742 15 8 -0.000843314 0.000126243 -0.000353299 16 16 -0.000930883 0.000051964 -0.000684731 17 8 0.000112935 -0.000444038 -0.000138449 18 1 0.000043833 0.000013936 0.000035623 19 1 0.000013237 0.000016770 0.000028688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930883 RMS 0.000240999 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 = 0.009416175 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 = 7.00144 # 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 2.740299 -1.174046 -0.514821 2 6 0 1.621770 -1.548031 0.136149 3 6 0 0.732606 -0.571763 0.788982 4 6 0 1.102353 0.863604 0.674166 5 6 0 2.343289 1.184468 -0.050735 6 6 0 3.113295 0.231918 -0.610961 7 1 0 -1.030759 -0.336016 1.986970 8 1 0 3.401312 -1.899268 -0.987784 9 1 0 1.333954 -2.595996 0.217968 10 6 0 -0.363092 -0.991047 1.446308 11 6 0 0.348229 1.851879 1.184986 12 1 0 2.605954 2.241026 -0.115778 13 1 0 4.028992 0.471589 -1.148271 14 1 0 0.598220 2.899191 1.090029 15 8 0 -1.777668 1.219009 -0.810031 16 16 0 -2.169145 -0.135577 -0.777646 17 8 0 -3.230333 -0.860979 -0.197213 18 1 0 -0.580849 1.690988 1.713254 19 1 0 -0.643215 -2.030718 1.534873 --------------------------------------------------------------------- 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 4.602404 3.454045 2.144809 2.777177 4.224727 8 H 1.089302 2.133861 3.470038 3.959893 3.392183 9 H 2.129959 1.089844 2.187509 3.497226 3.922100 10 C 3.675670 2.442627 1.344779 2.486657 3.781336 11 C 4.215158 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 H 4.873941 4.662117 3.486576 2.137921 2.699423 15 O 5.121121 4.484188 3.473497 3.259398 4.190466 16 S 5.024951 4.147419 3.326370 3.716022 4.757414 17 O 5.987263 4.911829 4.094033 4.744013 5.938903 18 H 4.919630 4.222563 2.774794 2.144163 3.452362 19 H 4.047628 2.705470 2.139576 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.923919 0.000000 8 H 2.183324 5.562029 0.000000 9 H 3.442423 3.718702 2.492636 0.000000 10 C 4.220577 1.080352 4.573883 2.639061 0.000000 11 C 3.673594 2.707706 5.302202 4.657292 2.942192 12 H 2.130520 4.928324 4.305231 5.012599 4.658502 13 H 1.088414 6.006916 2.457784 4.305800 5.306745 14 H 4.041450 3.731574 5.932945 5.612386 4.023060 15 O 4.993546 3.286212 6.047898 5.029238 3.460699 16 S 5.297831 2.996531 5.846772 4.395067 2.989921 17 O 6.450367 3.143941 6.758828 4.900548 3.307438 18 H 4.601909 2.094299 6.003594 4.927533 2.704069 19 H 4.882161 1.796272 4.768572 2.441920 1.080383 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080914 2.432725 4.761663 0.000000 15 O 2.983295 4.554410 5.864327 3.475354 0.000000 16 S 3.760196 5.374745 6.238823 4.511800 1.410393 17 O 4.698529 6.609941 7.441642 5.518487 2.610007 18 H 1.080805 3.715321 5.561105 1.799546 2.832333 19 H 4.022429 5.615117 5.940565 5.103239 4.164887 16 17 18 19 16 S 0.000000 17 O 1.410401 0.000000 18 H 3.473271 4.145140 0.000000 19 H 3.356749 3.325897 3.726500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970616 0.6011009 0.5403330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730411428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.120756036420E-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 -0.000046518 -0.000051373 -0.000091144 2 6 -0.000015652 0.000030209 0.000008189 3 6 0.000167120 0.000073703 0.000165239 4 6 0.000284025 0.000051844 0.000195679 5 6 0.000268236 -0.000051827 0.000109524 6 6 0.000096012 -0.000084447 -0.000015680 7 1 0.000028993 0.000015577 0.000031604 8 1 -0.000019875 -0.000002190 -0.000015267 9 1 -0.000010520 0.000008206 -0.000002599 10 6 0.000224034 0.000150034 0.000298844 11 6 0.000433913 0.000088785 0.000312457 12 1 0.000031976 -0.000010421 0.000014047 13 1 0.000005049 -0.000012831 -0.000005407 14 1 0.000045182 0.000002314 0.000031307 15 8 -0.000795179 0.000120124 -0.000315731 16 16 -0.000874337 0.000053031 -0.000646052 17 8 0.000123981 -0.000409094 -0.000134514 18 1 0.000041042 0.000012756 0.000032647 19 1 0.000012518 0.000015600 0.000026860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874337 RMS 0.000225525 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 = 0.010250991 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.27075 # 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 2.739005 -1.175649 -0.517440 2 6 0 1.621397 -1.547361 0.136355 3 6 0 0.737287 -0.569578 0.793850 4 6 0 1.110519 0.865011 0.679721 5 6 0 2.350840 1.183253 -0.047514 6 6 0 3.116302 0.229338 -0.611601 7 1 0 -1.021768 -0.330186 1.997017 8 1 0 3.396128 -1.901950 -0.994112 9 1 0 1.330448 -2.594562 0.216968 10 6 0 -0.356621 -0.986812 1.455214 11 6 0 0.360580 1.854572 1.194035 12 1 0 2.616884 2.239051 -0.110938 13 1 0 4.031480 0.467111 -1.150656 14 1 0 0.613576 2.901277 1.100741 15 8 0 -1.794759 1.221967 -0.816758 16 16 0 -2.178077 -0.134635 -0.784989 17 8 0 -3.228740 -0.870762 -0.199493 18 1 0 -0.567653 1.695311 1.724268 19 1 0 -0.639076 -2.025818 1.543986 --------------------------------------------------------------------- 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 1.472599 0.000000 6 C 1.457810 2.439434 2.876329 2.468756 1.346877 7 H 4.602251 3.453969 2.144573 2.776763 4.224345 8 H 1.089284 2.133860 3.470080 3.960025 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 H 4.874144 4.662202 3.486592 2.137893 2.699663 15 O 5.137428 4.499748 3.494989 3.287477 4.216542 16 S 5.033188 4.157003 3.343838 3.736246 4.774075 17 O 5.983980 4.908605 4.099611 4.755533 5.947587 18 H 4.919518 4.222361 2.774576 2.144000 3.452394 19 H 4.047677 2.705565 2.139559 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 4.923573 0.000000 8 H 2.183348 5.561933 0.000000 9 H 3.442414 3.718722 2.492681 0.000000 10 C 4.220419 1.080337 4.573817 2.638999 0.000000 11 C 3.673651 2.707182 5.302263 4.657263 2.942117 12 H 2.130499 4.927904 4.305242 5.012609 4.658407 13 H 1.088424 6.006566 2.457768 4.305787 5.306588 14 H 4.041658 3.730954 5.933127 5.612415 4.022955 15 O 5.014571 3.305152 6.060992 5.039981 3.479771 16 S 5.309707 3.019081 5.851401 4.400557 3.010385 17 O 6.452876 3.160317 6.751566 4.891944 3.316714 18 H 4.601835 2.093621 6.003452 4.927246 2.703832 19 H 4.882125 1.796346 4.768664 2.442022 1.080368 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080880 2.433094 4.761934 0.000000 15 O 3.014791 4.582056 5.884417 3.506703 0.000000 16 S 3.783948 5.392623 6.249352 4.534983 1.410075 17 O 4.717264 6.621940 7.443480 5.539159 2.610906 18 H 1.080800 3.715496 5.561087 1.799568 2.861234 19 H 4.022338 5.615083 5.940528 5.103124 4.178137 16 17 18 19 16 S 0.000000 17 O 1.410171 0.000000 18 H 3.498362 4.167369 0.000000 19 H 3.371828 3.328699 3.726178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882354 0.5979455 0.5382357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9443985707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.121828915168E-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=6.97D-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 -0.000043373 -0.000048412 -0.000081774 2 6 -0.000013618 0.000027622 0.000011270 3 6 0.000156956 0.000066304 0.000156810 4 6 0.000263711 0.000046582 0.000180851 5 6 0.000247539 -0.000050280 0.000098430 6 6 0.000087559 -0.000079341 -0.000015041 7 1 0.000027916 0.000013993 0.000030155 8 1 -0.000018661 -0.000001813 -0.000013626 9 1 -0.000009638 0.000007778 -0.000001927 10 6 0.000212889 0.000137616 0.000282769 11 6 0.000401260 0.000080142 0.000284786 12 1 0.000029411 -0.000009966 0.000012501 13 1 0.000004372 -0.000012004 -0.000005069 14 1 0.000041542 0.000002029 0.000028059 15 8 -0.000749264 0.000114569 -0.000280454 16 16 -0.000823238 0.000055091 -0.000611203 17 8 0.000134344 -0.000375971 -0.000131694 18 1 0.000038251 0.000011644 0.000029730 19 1 0.000012041 0.000014417 0.000025427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823238 RMS 0.000211287 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 = 0.011206906 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.54005 # 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 2.737720 -1.177268 -0.519967 2 6 0 1.621064 -1.546728 0.136675 3 6 0 0.742016 -0.567459 0.798802 4 6 0 1.118634 0.866349 0.685212 5 6 0 2.358291 1.181994 -0.044404 6 6 0 3.119249 0.226734 -0.612266 7 1 0 -1.012560 -0.324503 2.007392 8 1 0 3.390974 -1.904629 -1.000286 9 1 0 1.327023 -2.593159 0.216148 10 6 0 -0.350028 -0.982676 1.464288 11 6 0 0.372779 1.857188 1.202844 12 1 0 2.627650 2.237028 -0.106309 13 1 0 4.033884 0.462621 -1.153088 14 1 0 0.628667 2.903285 1.111004 15 8 0 -1.811978 1.225043 -0.823146 16 16 0 -2.187041 -0.133582 -0.792475 17 8 0 -3.226842 -0.880528 -0.201839 18 1 0 -0.554569 1.699553 1.735099 19 1 0 -0.634784 -2.021021 1.553273 --------------------------------------------------------------------- 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 4.602103 3.453894 2.144353 2.776378 4.223983 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 4.215323 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 H 4.874329 4.662272 3.486601 2.137867 2.699891 15 O 5.153909 4.515500 3.516627 3.315463 4.242575 16 S 5.041509 4.166768 3.361515 3.756448 4.790656 17 O 5.980407 4.905161 4.105013 4.766718 5.955879 18 H 4.919409 4.222164 2.774369 2.143852 3.452427 19 H 4.047719 2.705652 2.139544 3.487823 4.665873 6 7 8 9 10 6 C 0.000000 7 H 4.923242 0.000000 8 H 2.183370 5.561837 0.000000 9 H 3.442404 3.718737 2.492725 0.000000 10 C 4.220264 1.080325 4.573753 2.638941 0.000000 11 C 3.673705 2.706703 5.302316 4.657225 2.942045 12 H 2.130480 4.927504 4.305251 5.012616 4.658308 13 H 1.088433 6.006229 2.457754 4.305775 5.306432 14 H 4.041854 3.730383 5.933290 5.612430 4.022853 15 O 5.035682 3.324471 6.074285 5.050953 3.499096 16 S 5.321561 3.042221 5.856112 4.406301 3.031263 17 O 6.455026 3.176934 6.744020 4.883187 3.326030 18 H 4.601767 2.093013 6.003313 4.926965 2.703614 19 H 4.882083 1.796416 4.768747 2.442117 1.080354 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080848 2.433450 4.762190 0.000000 15 O 3.045883 4.609584 5.904596 3.537539 0.000000 16 S 3.807510 5.410347 6.259824 4.557851 1.409778 17 O 4.735556 6.633503 7.444936 5.559294 2.611760 18 H 1.080795 3.715667 5.561072 1.799587 2.889784 19 H 4.022250 5.615040 5.940482 5.103009 4.191668 16 17 18 19 16 S 0.000000 17 O 1.409953 0.000000 18 H 3.523347 4.189223 0.000000 19 H 3.387397 3.331652 3.725878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794704 0.5948231 0.5361484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193217193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.122830915068E-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 -0.000040538 -0.000045741 -0.000073481 2 6 -0.000011332 0.000024971 0.000014313 3 6 0.000147834 0.000058943 0.000149704 4 6 0.000244656 0.000041367 0.000166890 5 6 0.000228195 -0.000048831 0.000088336 6 6 0.000079522 -0.000074477 -0.000014670 7 1 0.000027019 0.000012475 0.000028912 8 1 -0.000017566 -0.000001454 -0.000012176 9 1 -0.000008774 0.000007324 -0.000001283 10 6 0.000203942 0.000125512 0.000269567 11 6 0.000369789 0.000072155 0.000258252 12 1 0.000027019 -0.000009523 0.000011117 13 1 0.000003721 -0.000011210 -0.000004778 14 1 0.000038047 0.000001814 0.000024983 15 8 -0.000705736 0.000109563 -0.000247406 16 16 -0.000777145 0.000057911 -0.000579590 17 8 0.000144087 -0.000344636 -0.000129938 18 1 0.000035486 0.000010606 0.000026910 19 1 0.000011774 0.000013232 0.000024336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777145 RMS 0.000198224 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 = 0.012296637 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 = 7.80936 # 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 2.736447 -1.178904 -0.522407 2 6 0 1.620784 -1.546141 0.137121 3 6 0 0.746806 -0.565422 0.803861 4 6 0 1.126682 0.867607 0.690629 5 6 0 2.365628 1.180688 -0.041404 6 6 0 3.122128 0.224108 -0.612963 7 1 0 -1.003092 -0.318999 2.018152 8 1 0 3.385848 -1.907302 -1.006325 9 1 0 1.323705 -2.591803 0.215526 10 6 0 -0.343266 -0.978668 1.473592 11 6 0 0.384777 1.859718 1.211363 12 1 0 2.638233 2.234958 -0.101889 13 1 0 4.036191 0.458129 -1.155577 14 1 0 0.643426 2.905210 1.120757 15 8 0 -1.829304 1.228246 -0.829163 16 16 0 -2.196045 -0.132396 -0.800117 17 8 0 -3.224626 -0.890267 -0.204268 18 1 0 -0.541661 1.703699 1.745663 19 1 0 -0.630269 -2.016359 1.562827 --------------------------------------------------------------------- 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 4.601959 3.453822 2.144148 2.776020 4.223637 8 H 1.089249 2.133860 3.470153 3.960254 3.392286 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 4.215392 3.779098 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 H 4.874496 4.662328 3.486603 2.137843 2.700106 15 O 5.170546 4.531450 3.538412 3.343303 4.268521 16 S 5.049929 4.176755 3.379443 3.776618 4.807150 17 O 5.976530 4.901502 4.110246 4.777535 5.963750 18 H 4.919302 4.221971 2.774175 2.143715 3.452460 19 H 4.047754 2.705732 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 4.922923 0.000000 8 H 2.183390 5.561742 0.000000 9 H 3.442394 3.718748 2.492769 0.000000 10 C 4.220111 1.080315 4.573691 2.638888 0.000000 11 C 3.673754 2.706270 5.302359 4.657179 2.941980 12 H 2.130462 4.927121 4.305259 5.012620 4.658204 13 H 1.088442 6.005902 2.457741 4.305762 5.306276 14 H 4.042036 3.729862 5.933434 5.612431 4.022756 15 O 5.056848 3.344219 6.087763 5.062175 3.518730 16 S 5.333393 3.066040 5.860917 4.412353 3.052658 17 O 6.456791 3.193856 6.736173 4.874297 3.335456 18 H 4.601701 2.092480 6.003174 4.926687 2.703419 19 H 4.882033 1.796483 4.768819 2.442206 1.080341 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080816 2.433794 4.762431 0.000000 15 O 3.076468 4.636947 5.924833 3.567743 0.000000 16 S 3.830824 5.427903 6.270234 4.580328 1.409499 17 O 4.753338 6.644594 7.445980 5.578814 2.612569 18 H 1.080790 3.715833 5.561058 1.799603 2.917843 19 H 4.022166 5.614988 5.940426 5.102899 4.205564 16 17 18 19 16 S 0.000000 17 O 1.409746 0.000000 18 H 3.548130 4.210604 0.000000 19 H 3.403598 3.334876 3.725602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707535 0.5917348 0.5340730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2977914371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.123767664023E-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 -0.000037957 -0.000043344 -0.000066126 2 6 -0.000008919 0.000022299 0.000017251 3 6 0.000139621 0.000051672 0.000143718 4 6 0.000226843 0.000036227 0.000153748 5 6 0.000210186 -0.000047470 0.000079184 6 6 0.000071993 -0.000069909 -0.000014447 7 1 0.000026299 0.000011021 0.000027853 8 1 -0.000016580 -0.000001117 -0.000010895 9 1 -0.000007939 0.000006852 -0.000000675 10 6 0.000196952 0.000113827 0.000258803 11 6 0.000339575 0.000064841 0.000232891 12 1 0.000024798 -0.000009090 0.000009879 13 1 0.000003111 -0.000010458 -0.000004523 14 1 0.000034707 0.000001663 0.000022075 15 8 -0.000664758 0.000105063 -0.000216603 16 16 -0.000735629 0.000061299 -0.000550682 17 8 0.000153251 -0.000315071 -0.000129178 18 1 0.000032763 0.000009644 0.000024203 19 1 0.000011684 0.000012052 0.000023524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735629 RMS 0.000186285 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 = 0.013521843 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 = 8.07866 # 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 2.735184 -1.180560 -0.524766 2 6 0 1.620572 -1.545614 0.137703 3 6 0 0.751670 -0.563486 0.809047 4 6 0 1.134641 0.868776 0.695959 5 6 0 2.372835 1.179334 -0.038519 6 6 0 3.124928 0.221463 -0.613697 7 1 0 -0.993324 -0.313704 2.029356 8 1 0 3.380751 -1.909966 -1.012243 9 1 0 1.320517 -2.590507 0.215117 10 6 0 -0.336293 -0.974817 1.483186 11 6 0 0.396524 1.862151 1.219540 12 1 0 2.648612 2.232841 -0.097677 13 1 0 4.038390 0.453645 -1.158125 14 1 0 0.657784 2.907048 1.129933 15 8 0 -1.846715 1.231587 -0.834782 16 16 0 -2.205098 -0.131056 -0.807927 17 8 0 -3.222078 -0.899968 -0.206800 18 1 0 -0.528998 1.707732 1.755879 19 1 0 -0.625461 -2.011868 1.572735 --------------------------------------------------------------------- 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 4.601820 3.453752 2.143956 2.775688 4.223304 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 3.675346 2.442428 1.344366 2.486405 3.780916 11 C 4.215450 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 H 4.874644 4.662368 3.486601 2.137821 2.700310 15 O 5.187327 4.547598 3.560346 3.370947 4.294341 16 S 5.058461 4.186996 3.397658 3.796735 4.823544 17 O 5.972337 4.897632 4.115318 4.787947 5.971170 18 H 4.919193 4.221777 2.773992 2.143589 3.452492 19 H 4.047780 2.705804 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 4.922614 0.000000 8 H 2.183409 5.561646 0.000000 9 H 3.442384 3.718757 2.492812 0.000000 10 C 4.219959 1.080306 4.573629 2.638839 0.000000 11 C 3.673799 2.705887 5.302389 4.657122 2.941924 12 H 2.130445 4.926749 4.305266 5.012620 4.658096 13 H 1.088450 6.005581 2.457728 4.305751 5.306117 14 H 4.042204 3.729391 5.933557 5.612416 4.022667 15 O 5.078037 3.364445 6.101413 5.073662 3.538725 16 S 5.345201 3.090620 5.865831 4.418764 3.074666 17 O 6.458147 3.211144 6.728015 4.865295 3.345058 18 H 4.601637 2.092031 6.003031 4.926410 2.703251 19 H 4.881974 1.796548 4.768882 2.442290 1.080329 11 12 13 14 15 11 C 0.000000 12 H 2.635218 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 2.434127 4.762657 0.000000 15 O 3.106440 4.664096 5.945099 3.597191 0.000000 16 S 3.853820 5.445270 6.280578 4.602332 1.409239 17 O 4.770537 6.655179 7.446589 5.597639 2.613334 18 H 1.080785 3.715994 5.561042 1.799616 2.945271 19 H 4.022091 5.614925 5.940358 5.102795 4.219905 16 17 18 19 16 S 0.000000 17 O 1.409550 0.000000 18 H 3.572612 4.231418 0.000000 19 H 3.420564 3.338486 3.725355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620748 0.5886817 0.5320116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798333651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.124644659907E-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=5.44D-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 -0.000035601 -0.000041227 -0.000059580 2 6 -0.000006460 0.000019637 0.000020001 3 6 0.000132155 0.000044555 0.000138708 4 6 0.000210234 0.000031219 0.000141387 5 6 0.000193494 -0.000046195 0.000070916 6 6 0.000065031 -0.000065661 -0.000014290 7 1 0.000025740 0.000009638 0.000026941 8 1 -0.000015687 -0.000000807 -0.000009754 9 1 -0.000007144 0.000006372 -0.000000117 10 6 0.000191683 0.000102664 0.000250032 11 6 0.000310725 0.000058183 0.000208768 12 1 0.000022745 -0.000008670 0.000008775 13 1 0.000002553 -0.000009750 -0.000004288 14 1 0.000031530 0.000001572 0.000019332 15 8 -0.000626468 0.000100994 -0.000188092 16 16 -0.000698253 0.000065074 -0.000524006 17 8 0.000161870 -0.000287251 -0.000129314 18 1 0.000030109 0.000008762 0.000021640 19 1 0.000011745 0.000010892 0.000022942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698253 RMS 0.000175420 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 = 0.014888762 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.34796 # 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 2.733935 -1.182236 -0.527045 2 6 0 1.620437 -1.545155 0.138427 3 6 0 0.756618 -0.561666 0.814375 4 6 0 1.142493 0.869847 0.701188 5 6 0 2.379898 1.177931 -0.035749 6 6 0 3.127643 0.218800 -0.614466 7 1 0 -0.983216 -0.308649 2.041053 8 1 0 3.375684 -1.912618 -1.018052 9 1 0 1.317477 -2.589284 0.214927 10 6 0 -0.329066 -0.971151 1.493123 11 6 0 0.407967 1.864478 1.227324 12 1 0 2.658766 2.230680 -0.093670 13 1 0 4.040476 0.449175 -1.160729 14 1 0 0.671669 2.908794 1.138467 15 8 0 -1.864190 1.235075 -0.839978 16 16 0 -2.214202 -0.129542 -0.815908 17 8 0 -3.219187 -0.909620 -0.209453 18 1 0 -0.516645 1.711640 1.765671 19 1 0 -0.620294 -2.007578 1.583077 --------------------------------------------------------------------- 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 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 4.601684 3.453685 2.143777 2.775379 4.222980 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 2.184058 3.394370 3.963150 3.470160 2.134054 14 H 4.874772 4.662392 3.486595 2.137801 2.700503 15 O 5.204237 4.563944 3.582429 3.398343 4.319993 16 S 5.067117 4.197520 3.416186 3.816774 4.839824 17 O 5.967817 4.893555 4.120233 4.797919 5.978110 18 H 4.919079 4.221582 2.773821 2.143473 3.452523 19 H 4.047797 2.705869 2.139498 3.487796 4.665749 6 7 8 9 10 6 C 0.000000 7 H 4.922311 0.000000 8 H 2.183426 5.561551 0.000000 9 H 3.442373 3.718766 2.492856 0.000000 10 C 4.219805 1.080300 4.573569 2.638796 0.000000 11 C 3.673837 2.705554 5.302405 4.657054 2.941879 12 H 2.130430 4.926385 4.305272 5.012618 4.657979 13 H 1.088458 6.005264 2.457716 4.305739 5.305955 14 H 4.042357 3.728974 5.933657 5.612384 4.022589 15 O 5.099222 3.385195 6.115224 5.085426 3.559129 16 S 5.356979 3.116029 5.870864 4.425575 3.097364 17 O 6.459072 3.228856 6.719535 4.856201 3.354899 18 H 4.601571 2.091672 6.002881 4.926130 2.703116 19 H 4.881904 1.796612 4.768934 2.442370 1.080318 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571762 2.494293 0.000000 14 H 1.080755 2.434452 4.762866 0.000000 15 O 3.135695 4.690985 5.965367 3.625763 0.000000 16 S 3.876426 5.462426 6.290852 4.623777 1.408996 17 O 4.787086 6.665225 7.446741 5.615686 2.614057 18 H 1.080779 3.716152 5.561024 1.799625 2.971936 19 H 4.022026 5.614850 5.940276 5.102701 4.234769 16 17 18 19 16 S 0.000000 17 O 1.409363 0.000000 18 H 3.596693 4.251571 0.000000 19 H 3.438414 3.342591 3.725140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534285 0.5856657 0.5299663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655301683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.125467248238E-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 -0.000033441 -0.000039368 -0.000053735 2 6 -0.000004035 0.000017020 0.000022541 3 6 0.000125314 0.000037654 0.000134517 4 6 0.000194796 0.000026377 0.000129815 5 6 0.000178070 -0.000044991 0.000063449 6 6 0.000058679 -0.000061762 -0.000014128 7 1 0.000025324 0.000008334 0.000026148 8 1 -0.000014880 -0.000000525 -0.000008743 9 1 -0.000006399 0.000005893 0.000000390 10 6 0.000187872 0.000092115 0.000242805 11 6 0.000283349 0.000052164 0.000185949 12 1 0.000020850 -0.000008258 0.000007792 13 1 0.000002056 -0.000009092 -0.000004067 14 1 0.000028528 0.000001520 0.000016765 15 8 -0.000590993 0.000097304 -0.000161923 16 16 -0.000664479 0.000069055 -0.000499096 17 8 0.000169921 -0.000261167 -0.000130250 18 1 0.000027546 0.000007958 0.000019238 19 1 0.000011921 0.000009770 0.000022535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664479 RMS 0.000165566 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 = 0.016393453 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 = 8.61725 # 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 2.732702 -1.183936 -0.529247 2 6 0 1.620390 -1.544776 0.139298 3 6 0 0.761656 -0.559978 0.819853 4 6 0 1.150216 0.870813 0.706302 5 6 0 2.386803 1.176478 -0.033096 6 6 0 3.130267 0.216123 -0.615271 7 1 0 -0.972735 -0.303862 2.053284 8 1 0 3.370651 -1.915254 -1.023758 9 1 0 1.314602 -2.588148 0.214963 10 6 0 -0.321554 -0.967694 1.503441 11 6 0 0.419056 1.866691 1.234667 12 1 0 2.668676 2.228475 -0.089868 13 1 0 4.042445 0.444727 -1.163382 14 1 0 0.685014 2.910446 1.146299 15 8 0 -1.881713 1.238719 -0.844733 16 16 0 -2.223356 -0.127839 -0.824055 17 8 0 -3.215942 -0.919209 -0.212246 18 1 0 -0.504665 1.715409 1.774967 19 1 0 -0.614713 -2.003520 1.593914 --------------------------------------------------------------------- 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 4.601550 3.453622 2.143609 2.775093 4.222663 8 H 1.089195 2.133862 3.470234 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 3.780689 11 C 4.215528 3.779040 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186974 1.090584 13 H 2.184055 3.394325 3.963109 3.470196 2.134048 14 H 4.874879 4.662401 3.486586 2.137783 2.700686 15 O 5.221265 4.580489 3.604658 3.425442 4.345440 16 S 5.075901 4.208342 3.435037 3.836702 4.855968 17 O 5.962964 4.889276 4.124993 4.807415 5.984542 18 H 4.918958 4.221384 2.773662 2.143366 3.452553 19 H 4.047804 2.705927 2.139480 3.487781 4.665688 6 7 8 9 10 6 C 0.000000 7 H 4.922012 0.000000 8 H 2.183441 5.561454 0.000000 9 H 3.442363 3.718777 2.492900 0.000000 10 C 4.219648 1.080294 4.573509 2.638760 0.000000 11 C 3.673869 2.705276 5.302406 4.656972 2.941850 12 H 2.130416 4.926023 4.305277 5.012614 4.657854 13 H 1.088464 6.004945 2.457705 4.305728 5.305786 14 H 4.042495 3.728610 5.933732 5.612335 4.022524 15 O 5.120380 3.406508 6.129186 5.097480 3.579982 16 S 5.368723 3.142310 5.876024 4.432813 3.120808 17 O 6.459549 3.247038 6.710727 4.847030 3.365028 18 H 4.601503 2.091413 6.002721 4.925846 2.703016 19 H 4.881823 1.796674 4.768975 2.442449 1.080307 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571824 2.494280 0.000000 14 H 1.080725 2.434771 4.763060 0.000000 15 O 3.164142 4.717571 5.985617 3.653350 0.000000 16 S 3.898567 5.479345 6.301051 4.644576 1.408768 17 O 4.802917 6.674700 7.446420 5.632882 2.614739 18 H 1.080773 3.716307 5.561002 1.799631 2.997720 19 H 4.021973 5.614761 5.940178 5.102618 4.250224 16 17 18 19 16 S 0.000000 17 O 1.409185 0.000000 18 H 3.620273 4.270978 0.000000 19 H 3.457237 3.347288 3.724960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448129 0.5826893 0.5279394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550197948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.126240549143E-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 -0.000031469 -0.000037755 -0.000048502 2 6 -0.000001711 0.000014483 0.000024849 3 6 0.000118962 0.000031038 0.000131002 4 6 0.000180466 0.000021762 0.000119012 5 6 0.000163894 -0.000043847 0.000056755 6 6 0.000052932 -0.000058225 -0.000013945 7 1 0.000025030 0.000007108 0.000025408 8 1 -0.000014145 -0.000000276 -0.000007843 9 1 -0.000005706 0.000005421 0.000000844 10 6 0.000185211 0.000082286 0.000236693 11 6 0.000257550 0.000046742 0.000164521 12 1 0.000019117 -0.000007857 0.000006921 13 1 0.000001622 -0.000008487 -0.000003855 14 1 0.000025707 0.000001498 0.000014371 15 8 -0.000558382 0.000093808 -0.000138128 16 16 -0.000633801 0.000073141 -0.000475468 17 8 0.000177434 -0.000236766 -0.000131887 18 1 0.000025097 0.000007226 0.000017002 19 1 0.000012191 0.000008702 0.000022249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633801 RMS 0.000156645 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 = 0.018040711 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 = 8.88654 # 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 2.731487 -1.185660 -0.531371 2 6 0 1.620436 -1.544484 0.140318 3 6 0 0.766790 -0.558434 0.825488 4 6 0 1.157790 0.871667 0.711285 5 6 0 2.393536 1.174973 -0.030562 6 6 0 3.132797 0.213432 -0.616107 7 1 0 -0.961861 -0.299364 2.066069 8 1 0 3.365656 -1.917876 -1.029364 9 1 0 1.311905 -2.587110 0.215226 10 6 0 -0.313732 -0.964466 1.514166 11 6 0 0.429747 1.868785 1.241528 12 1 0 2.678324 2.226228 -0.086268 13 1 0 4.044298 0.440306 -1.166073 14 1 0 0.697760 2.912003 1.153378 15 8 0 -1.899266 1.242523 -0.849037 16 16 0 -2.232554 -0.125932 -0.832354 17 8 0 -3.212336 -0.928723 -0.215199 18 1 0 -0.493115 1.719030 1.783707 19 1 0 -0.608675 -1.999718 1.605293 --------------------------------------------------------------------- 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 4.601417 3.453563 2.143453 2.774828 4.222348 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 4.215544 3.778995 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 H 4.874963 4.662391 3.486576 2.137766 2.700860 15 O 5.238403 4.597231 3.627029 3.452207 4.370654 16 S 5.084813 4.219468 3.454209 3.856482 4.871954 17 O 5.957770 4.884797 4.129599 4.816407 5.990445 18 H 4.918828 4.221178 2.773515 2.143268 3.452582 19 H 4.047802 2.705980 2.139461 3.487764 4.665614 6 7 8 9 10 6 C 0.000000 7 H 4.921712 0.000000 8 H 2.183455 5.561357 0.000000 9 H 3.442354 3.718791 2.492945 0.000000 10 C 4.219487 1.080290 4.573449 2.638734 0.000000 11 C 3.673892 2.705053 5.302387 4.656876 2.941836 12 H 2.130404 4.925659 4.305282 5.012606 4.657716 13 H 1.088470 6.004621 2.457695 4.305718 5.305609 14 H 4.042619 3.728301 5.933781 5.612267 4.022474 15 O 5.141493 3.428409 6.143293 5.109830 3.601312 16 S 5.380420 3.169479 5.881312 4.440496 3.145024 17 O 6.459564 3.265718 6.701588 4.837796 3.375483 18 H 4.601431 2.091260 6.002546 4.925553 2.702958 19 H 4.881727 1.796735 4.769006 2.442527 1.080297 11 12 13 14 15 11 C 0.000000 12 H 2.635699 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080697 2.435086 4.763239 0.000000 15 O 3.191703 4.743820 6.005832 3.679861 0.000000 16 S 3.920169 5.496001 6.311169 4.664646 1.408555 17 O 4.817974 6.683579 7.445612 5.649162 2.615381 18 H 1.080767 3.716460 5.560975 1.799634 3.022526 19 H 4.021935 5.614655 5.940062 5.102548 4.266321 16 17 18 19 16 S 0.000000 17 O 1.409017 0.000000 18 H 3.643255 4.289567 0.000000 19 H 3.477094 3.352652 3.724819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362315 0.5797553 0.5259334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0484985543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.126969347337E-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 -0.000029667 -0.000036369 -0.000043779 2 6 0.000000463 0.000012054 0.000026903 3 6 0.000112963 0.000024788 0.000127998 4 6 0.000167176 0.000017428 0.000108975 5 6 0.000150910 -0.000042755 0.000050766 6 6 0.000047779 -0.000055055 -0.000013710 7 1 0.000024824 0.000005968 0.000024694 8 1 -0.000013472 -0.000000060 -0.000007035 9 1 -0.000005072 0.000004963 0.000001245 10 6 0.000183377 0.000073254 0.000231237 11 6 0.000233422 0.000041867 0.000144531 12 1 0.000017533 -0.000007469 0.000006150 13 1 0.000001249 -0.000007935 -0.000003652 14 1 0.000023076 0.000001483 0.000012157 15 8 -0.000528614 0.000090426 -0.000116682 16 16 -0.000605595 0.000077156 -0.000452675 17 8 0.000184355 -0.000214016 -0.000134090 18 1 0.000022779 0.000006562 0.000014938 19 1 0.000012515 0.000007710 0.000022028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605595 RMS 0.000148557 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 = 0.019813083 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.15583 # 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 2.730294 -1.187412 -0.533415 2 6 0 1.620580 -1.544286 0.141487 3 6 0 0.772016 -0.557043 0.831277 4 6 0 1.165198 0.872407 0.716125 5 6 0 2.400090 1.173417 -0.028147 6 6 0 3.135232 0.210728 -0.616969 7 1 0 -0.950582 -0.295169 2.079411 8 1 0 3.360706 -1.920482 -1.034870 9 1 0 1.309391 -2.586178 0.215715 10 6 0 -0.305588 -0.961480 1.525306 11 6 0 0.440002 1.870755 1.247873 12 1 0 2.687700 2.223941 -0.082866 13 1 0 4.046035 0.435916 -1.168789 14 1 0 0.709861 2.913464 1.159668 15 8 0 -1.916842 1.246492 -0.852888 16 16 0 -2.241783 -0.123814 -0.840783 17 8 0 -3.208365 -0.938152 -0.218328 18 1 0 -0.482039 1.722496 1.791842 19 1 0 -0.602151 -1.996189 1.617234 --------------------------------------------------------------------- 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 4.601283 3.453509 2.143306 2.774582 4.222032 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 3.675045 2.442282 1.344052 2.486187 3.780436 11 C 4.215544 3.778937 2.485557 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 H 4.875024 4.662364 3.486563 2.137750 2.701026 15 O 5.255647 4.614172 3.649536 3.478607 4.395616 16 S 5.093845 4.230891 3.473681 3.876072 4.887757 17 O 5.952233 4.880120 4.134047 4.824870 5.995803 18 H 4.918685 4.220965 2.773380 2.143177 3.452610 19 H 4.047790 2.706027 2.139440 3.487745 4.665526 6 7 8 9 10 6 C 0.000000 7 H 4.921410 0.000000 8 H 2.183468 5.561258 0.000000 9 H 3.442345 3.718813 2.492991 0.000000 10 C 4.219320 1.080287 4.573390 2.638718 0.000000 11 C 3.673906 2.704886 5.302349 4.656763 2.941842 12 H 2.130394 4.925287 4.305286 5.012597 4.657563 13 H 1.088475 6.004288 2.457686 4.305708 5.305421 14 H 4.042727 3.728046 5.933802 5.612178 4.022440 15 O 5.162549 3.450906 6.157544 5.122485 3.623132 16 S 5.392058 3.197513 5.886727 4.448624 3.170002 17 O 6.459106 3.284907 6.692114 4.828509 3.386283 18 H 4.601354 2.091219 6.002355 4.925248 2.702943 19 H 4.881617 1.796797 4.769028 2.442609 1.080288 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571924 2.494261 0.000000 14 H 1.080669 2.435401 4.763404 0.000000 15 O 3.218325 4.769711 6.026005 3.705232 0.000000 16 S 3.941162 5.512367 6.321197 4.683915 1.408358 17 O 4.832213 6.691842 7.444310 5.664478 2.615983 18 H 1.080761 3.716614 5.560942 1.799632 3.046282 19 H 4.021911 5.614531 5.939924 5.102493 4.283094 16 17 18 19 16 S 0.000000 17 O 1.408857 0.000000 18 H 3.665552 4.307282 0.000000 19 H 3.498003 3.358732 3.724719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276921 0.5768672 0.5239507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462039688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.127657964026E-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 -0.000028020 -0.000035191 -0.000039480 2 6 0.000002434 0.000009756 0.000028704 3 6 0.000107195 0.000018977 0.000125321 4 6 0.000154848 0.000013429 0.000099689 5 6 0.000139040 -0.000041708 0.000045412 6 6 0.000043194 -0.000052230 -0.000013404 7 1 0.000024668 0.000004923 0.000023960 8 1 -0.000012852 0.000000119 -0.000006306 9 1 -0.000004496 0.000004526 0.000001596 10 6 0.000182010 0.000065084 0.000226001 11 6 0.000211027 0.000037482 0.000125998 12 1 0.000016092 -0.000007097 0.000005468 13 1 0.000000937 -0.000007437 -0.000003452 14 1 0.000020642 0.000001456 0.000010126 15 8 -0.000501597 0.000087048 -0.000097518 16 16 -0.000579212 0.000080958 -0.000430246 17 8 0.000190627 -0.000192869 -0.000136730 18 1 0.000020606 0.000005963 0.000013042 19 1 0.000012858 0.000006811 0.000021821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579212 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 = 0.021694930 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.42511 # 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 2.729123 -1.189194 -0.535378 2 6 0 1.620821 -1.544188 0.142803 3 6 0 0.777332 -0.555809 0.837212 4 6 0 1.172427 0.873031 0.720809 5 6 0 2.406459 1.171809 -0.025851 6 6 0 3.137572 0.208010 -0.617852 7 1 0 -0.938905 -0.291278 2.093289 8 1 0 3.355803 -1.923075 -1.040272 9 1 0 1.307062 -2.585358 0.216426 10 6 0 -0.297123 -0.958741 1.536850 11 6 0 0.449797 1.872602 1.253679 12 1 0 2.696796 2.221615 -0.079658 13 1 0 4.047665 0.431555 -1.171518 14 1 0 0.721286 2.914832 1.165147 15 8 0 -1.934440 1.250627 -0.856292 16 16 0 -2.251024 -0.121481 -0.849311 17 8 0 -3.204023 -0.947488 -0.221653 18 1 0 -0.471470 1.725804 1.799339 19 1 0 -0.595136 -1.992939 1.629737 --------------------------------------------------------------------- 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 2.439124 2.875998 2.469021 1.346811 7 H 4.601149 3.453459 2.143170 2.774354 4.221711 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 2.485540 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 H 4.875061 4.662318 3.486550 2.137736 2.701187 15 O 5.273000 4.631313 3.672176 3.504632 4.420322 16 S 5.102983 4.242590 3.493414 3.895426 4.903349 17 O 5.946349 4.875244 4.138333 4.832788 6.000606 18 H 4.918528 4.220740 2.773257 2.143093 3.452638 19 H 4.047768 2.706070 2.139417 3.487722 4.665423 6 7 8 9 10 6 C 0.000000 7 H 4.921101 0.000000 8 H 2.183480 5.561158 0.000000 9 H 3.442338 3.718842 2.493040 0.000000 10 C 4.219144 1.080285 4.573332 2.638714 0.000000 11 C 3.673912 2.704777 5.302287 4.656631 2.941867 12 H 2.130385 4.924902 4.305290 5.012586 4.657394 13 H 1.088479 6.003943 2.457678 4.305700 5.305220 14 H 4.042821 3.727845 5.933793 5.612067 4.022423 15 O 5.183552 3.473987 6.171945 5.135449 3.645441 16 S 5.403620 3.226357 5.892260 4.457181 3.195700 17 O 6.458171 3.304592 6.682307 4.819172 3.397429 18 H 4.601271 2.091297 6.002144 4.924927 2.702976 19 H 4.881489 1.796860 4.769040 2.442696 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636020 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080642 2.435719 4.763555 0.000000 15 O 3.243982 4.795240 6.046141 3.729434 0.000000 16 S 3.961486 5.528417 6.331125 4.702325 1.408174 17 O 4.845608 6.699481 7.442512 5.678801 2.616547 18 H 1.080754 3.716769 5.560904 1.799627 3.068949 19 H 4.021904 5.614384 5.939764 5.102453 4.300557 16 17 18 19 16 S 0.000000 17 O 1.408705 0.000000 18 H 3.687088 4.324089 0.000000 19 H 3.519943 3.365547 3.724662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192072 0.5740280 0.5219931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4483940131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.128310136832E-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 -0.000026504 -0.000034198 -0.000035514 2 6 0.000004162 0.000007614 0.000030238 3 6 0.000101557 0.000013680 0.000122782 4 6 0.000143387 0.000009816 0.000091111 5 6 0.000128212 -0.000040699 0.000040625 6 6 0.000039134 -0.000049736 -0.000013017 7 1 0.000024518 0.000003977 0.000023172 8 1 -0.000012273 0.000000263 -0.000005637 9 1 -0.000003979 0.000004114 0.000001900 10 6 0.000180726 0.000057818 0.000220568 11 6 0.000190394 0.000033534 0.000108920 12 1 0.000014785 -0.000006744 0.000004865 13 1 0.000000682 -0.000006991 -0.000003254 14 1 0.000018407 0.000001401 0.000008276 15 8 -0.000477196 0.000083537 -0.000080499 16 16 -0.000553985 0.000084404 -0.000407734 17 8 0.000196202 -0.000173234 -0.000139687 18 1 0.000018589 0.000005424 0.000011309 19 1 0.000013184 0.000006021 0.000021577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553985 RMS 0.000134376 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 = 0.023673909 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 = 9.69440 # 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 2.727976 -1.191011 -0.537255 2 6 0 1.621156 -1.544191 0.144262 3 6 0 0.782728 -0.554731 0.843278 4 6 0 1.179468 0.873541 0.725329 5 6 0 2.412642 1.170149 -0.023672 6 6 0 3.139821 0.205274 -0.618747 7 1 0 -0.926849 -0.287684 2.107660 8 1 0 3.350952 -1.925663 -1.045560 9 1 0 1.304913 -2.584653 0.217354 10 6 0 -0.288351 -0.956243 1.548767 11 6 0 0.459119 1.874328 1.258937 12 1 0 2.705616 2.219250 -0.076641 13 1 0 4.049195 0.427218 -1.174243 14 1 0 0.732025 2.916110 1.169811 15 8 0 -1.952073 1.254929 -0.859260 16 16 0 -2.260257 -0.118933 -0.857899 17 8 0 -3.199311 -0.956731 -0.225191 18 1 0 -0.461427 1.728958 1.806180 19 1 0 -0.587640 -1.989964 1.642773 --------------------------------------------------------------------- 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 4.601013 3.453415 2.143042 2.774141 4.221381 8 H 1.089122 2.133868 3.470294 3.960673 3.392452 9 H 2.129972 1.089915 2.187474 3.497553 3.922206 10 C 3.674892 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 H 4.875073 4.662252 3.486536 2.137723 2.701343 15 O 5.290479 4.648665 3.694948 3.530287 4.444787 16 S 5.112205 4.254533 3.513358 3.914502 4.918705 17 O 5.940118 4.870165 4.142446 4.840154 6.004852 18 H 4.918353 4.220501 2.773146 2.143016 3.452666 19 H 4.047735 2.706110 2.139391 3.487698 4.665302 6 7 8 9 10 6 C 0.000000 7 H 4.920783 0.000000 8 H 2.183492 5.561057 0.000000 9 H 3.442331 3.718882 2.493090 0.000000 10 C 4.218958 1.080283 4.573274 2.638725 0.000000 11 C 3.673909 2.704725 5.302201 4.656477 2.941912 12 H 2.130379 4.924499 4.305295 5.012573 4.657204 13 H 1.088483 6.003581 2.457672 4.305693 5.305003 14 H 4.042902 3.727696 5.933752 5.611931 4.022424 15 O 5.204518 3.497620 6.186513 5.148732 3.668220 16 S 5.415085 3.255916 5.897895 4.466137 3.222040 17 O 6.456759 3.324740 6.672165 4.809782 3.408902 18 H 4.601182 2.091495 6.001909 4.924588 2.703057 19 H 4.881343 1.796925 4.769044 2.442792 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080616 2.436045 4.763695 0.000000 15 O 3.268678 4.820422 6.066262 3.752471 0.000000 16 S 3.981092 5.544128 6.340941 4.719836 1.408004 17 O 4.858152 6.706495 7.440218 5.692129 2.617075 18 H 1.080746 3.716929 5.560860 1.799618 3.090518 19 H 4.021913 5.614214 5.939578 5.102428 4.318700 16 17 18 19 16 S 0.000000 17 O 1.408561 0.000000 18 H 3.707804 4.339977 0.000000 19 H 3.542847 3.373082 3.724649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107930 0.5712412 0.5200621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1553262777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.128928934114E-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 -0.000025098 -0.000033362 -0.000031796 2 6 0.000005624 0.000005639 0.000031487 3 6 0.000095955 0.000008961 0.000120190 4 6 0.000132697 0.000006629 0.000083172 5 6 0.000118335 -0.000039710 0.000036327 6 6 0.000035567 -0.000047556 -0.000012523 7 1 0.000024334 0.000003136 0.000022301 8 1 -0.000011724 0.000000369 -0.000005016 9 1 -0.000003519 0.000003730 0.000002160 10 6 0.000179143 0.000051473 0.000214574 11 6 0.000171523 0.000029979 0.000093276 12 1 0.000013597 -0.000006413 0.000004326 13 1 0.000000477 -0.000006598 -0.000003053 14 1 0.000016370 0.000001309 0.000006607 15 8 -0.000455204 0.000079787 -0.000065441 16 16 -0.000529285 0.000087355 -0.000384735 17 8 0.000201021 -0.000155016 -0.000142842 18 1 0.000016734 0.000004938 0.000009731 19 1 0.000013453 0.000005349 0.000021255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529285 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 = 0.025740207 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.96368 # 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 2.726855 -1.192868 -0.539039 2 6 0 1.621578 -1.544296 0.145859 3 6 0 0.788191 -0.553804 0.849456 4 6 0 1.186319 0.873942 0.729675 5 6 0 2.418646 1.168436 -0.021607 6 6 0 3.141987 0.202515 -0.619646 7 1 0 -0.914449 -0.284366 2.122459 8 1 0 3.346159 -1.928254 -1.050720 9 1 0 1.302932 -2.584063 0.218494 10 6 0 -0.279301 -0.953972 1.561012 11 6 0 0.467969 1.875939 1.263645 12 1 0 2.714168 2.216845 -0.073808 13 1 0 4.050638 0.422895 -1.176949 14 1 0 0.742086 2.917304 1.173674 15 8 0 -1.969766 1.259396 -0.861808 16 16 0 -2.269454 -0.116177 -0.866504 17 8 0 -3.194225 -0.965885 -0.228963 18 1 0 -0.451911 1.731966 1.812361 19 1 0 -0.579696 -1.987248 1.656297 --------------------------------------------------------------------- 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 4.600874 3.453376 2.142922 2.773941 4.221039 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 2.440815 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 H 4.875060 4.662165 3.486521 2.137711 2.701497 15 O 5.308109 4.666243 3.717854 3.555596 4.469045 16 S 5.121484 4.266677 3.533444 3.933254 4.933798 17 O 5.933537 4.864875 4.146376 4.846970 6.008547 18 H 4.918159 4.220246 2.773045 2.142945 3.452695 19 H 4.047693 2.706148 2.139362 3.487670 4.665164 6 7 8 9 10 6 C 0.000000 7 H 4.920453 0.000000 8 H 2.183503 5.560954 0.000000 9 H 3.442327 3.718934 2.493143 0.000000 10 C 4.218760 1.080282 4.573218 2.638753 0.000000 11 C 3.673895 2.704729 5.302089 4.656300 2.941978 12 H 2.130375 4.924074 4.305301 5.012559 4.656992 13 H 1.088486 6.003200 2.457667 4.305688 5.304768 14 H 4.042969 3.727599 5.933679 5.611770 4.022442 15 O 5.225481 3.521753 6.201278 5.162343 3.691439 16 S 5.426435 3.286066 5.903615 4.475447 3.248914 17 O 6.454872 3.345300 6.661686 4.800327 3.420663 18 H 4.601084 2.091816 6.001647 4.924225 2.703189 19 H 4.881178 1.796991 4.769041 2.442898 1.080267 11 12 13 14 15 11 C 0.000000 12 H 2.636363 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080591 2.436382 4.763824 0.000000 15 O 3.292449 4.845295 6.086404 3.774386 0.000000 16 S 3.999943 5.559482 6.350633 4.736423 1.407848 17 O 4.869857 6.712894 7.437435 5.704480 2.617569 18 H 1.080739 3.717095 5.560809 1.799605 3.111010 19 H 4.021939 5.614018 5.939366 5.102418 4.337493 16 17 18 19 16 S 0.000000 17 O 1.408426 0.000000 18 H 3.727655 4.354961 0.000000 19 H 3.566611 3.381294 3.724680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024686 0.5685096 0.5181584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8672407576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.129516724983E-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 -0.000023767 -0.000032659 -0.000028253 2 6 0.000006792 0.000003845 0.000032455 3 6 0.000090329 0.000004866 0.000117344 4 6 0.000122693 0.000003896 0.000075808 5 6 0.000109314 -0.000038737 0.000032446 6 6 0.000032449 -0.000045660 -0.000011914 7 1 0.000024071 0.000002404 0.000021327 8 1 -0.000011191 0.000000438 -0.000004427 9 1 -0.000003115 0.000003379 0.000002378 10 6 0.000176913 0.000046039 0.000207734 11 6 0.000154368 0.000026781 0.000079011 12 1 0.000012518 -0.000006104 0.000003840 13 1 0.000000318 -0.000006254 -0.000002848 14 1 0.000014530 0.000001176 0.000005117 15 8 -0.000435393 0.000075653 -0.000052118 16 16 -0.000504564 0.000089710 -0.000360916 17 8 0.000205058 -0.000138076 -0.000146100 18 1 0.000015041 0.000004503 0.000008296 19 1 0.000013634 0.000004799 0.000020821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504564 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 = 0.027900798 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.23297 # 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 2.725761 -1.194772 -0.540723 2 6 0 1.622077 -1.544502 0.147588 3 6 0 0.793704 -0.553016 0.855720 4 6 0 1.192981 0.874240 0.733843 5 6 0 2.424479 1.166668 -0.019655 6 6 0 3.144078 0.199724 -0.620540 7 1 0 -0.901751 -0.281292 2.137607 8 1 0 3.341426 -1.930861 -1.055733 9 1 0 1.301105 -2.583586 0.219838 10 6 0 -0.270010 -0.951904 1.573524 11 6 0 0.476359 1.877445 1.267812 12 1 0 2.722468 2.214398 -0.071156 13 1 0 4.052011 0.418571 -1.179620 14 1 0 0.751498 2.918421 1.176760 15 8 0 -1.987557 1.264028 -0.863951 16 16 0 -2.278584 -0.113219 -0.875079 17 8 0 -3.188763 -0.974962 -0.232990 18 1 0 -0.442911 1.734841 1.817889 19 1 0 -0.571351 -1.984768 1.670240 --------------------------------------------------------------------- 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 4.600732 3.453344 2.142810 2.773754 4.220684 8 H 1.089085 2.133873 3.470302 3.960681 3.392483 9 H 2.130000 1.089927 2.187468 3.497492 3.922210 10 C 3.674733 2.442225 1.343816 2.486003 3.779793 11 C 4.215343 3.778530 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394070 3.962721 3.470307 2.134017 14 H 4.875020 4.662058 3.486506 2.137700 2.701650 15 O 5.325931 4.684070 3.740900 3.580602 4.493148 16 S 5.130792 4.278970 3.553596 3.951642 4.948602 17 O 5.926602 4.859362 4.150105 4.853246 6.011703 18 H 4.917943 4.219973 2.772955 2.142880 3.452726 19 H 4.047640 2.706184 2.139330 3.487640 4.665007 6 7 8 9 10 6 C 0.000000 7 H 4.920109 0.000000 8 H 2.183514 5.560849 0.000000 9 H 3.442325 3.719000 2.493199 0.000000 10 C 4.218549 1.080281 4.573163 2.638797 0.000000 11 C 3.673872 2.704787 5.301949 4.656098 2.942064 12 H 2.130373 4.923624 4.305308 5.012545 4.656755 13 H 1.088489 6.002796 2.457664 4.305685 5.304514 14 H 4.043024 3.727549 5.933573 5.611582 4.022477 15 O 5.246491 3.546314 6.216282 5.176296 3.715052 16 S 5.437645 3.316654 5.909397 4.485057 3.276190 17 O 6.452515 3.366204 6.650866 4.790787 3.432658 18 H 4.600979 2.092259 6.001357 4.923837 2.703370 19 H 4.880992 1.797060 4.769031 2.443018 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.636547 0.000000 13 H 4.572037 2.494268 0.000000 14 H 1.080567 2.436733 4.763945 0.000000 15 O 3.315355 4.869915 6.106622 3.795252 0.000000 16 S 4.018014 5.574462 6.360188 4.752082 1.407704 17 O 4.880753 6.718695 7.434168 5.715898 2.618031 18 H 1.080731 3.717270 5.560752 1.799589 3.130474 19 H 4.021981 5.613796 5.939126 5.102423 4.356885 16 17 18 19 16 S 0.000000 17 O 1.408299 0.000000 18 H 3.746612 4.369078 0.000000 19 H 3.591099 3.390109 3.724754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942553 0.5658361 0.5162821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5843533057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.130075215323E-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 -0.000022482 -0.000032067 -0.000024827 2 6 0.000007657 0.000002235 0.000033127 3 6 0.000084638 0.000001432 0.000114087 4 6 0.000113294 0.000001625 0.000068931 5 6 0.000101065 -0.000037770 0.000028908 6 6 0.000029737 -0.000044016 -0.000011180 7 1 0.000023695 0.000001785 0.000020242 8 1 -0.000010664 0.000000469 -0.000003858 9 1 -0.000002763 0.000003062 0.000002558 10 6 0.000173745 0.000041482 0.000199856 11 6 0.000138859 0.000023918 0.000066066 12 1 0.000011535 -0.000005818 0.000003399 13 1 0.000000202 -0.000005957 -0.000002633 14 1 0.000012881 0.000001007 0.000003796 15 8 -0.000417506 0.000070990 -0.000040280 16 16 -0.000479400 0.000091406 -0.000336063 17 8 0.000208296 -0.000122266 -0.000149376 18 1 0.000013510 0.000004116 0.000006993 19 1 0.000013697 0.000004366 0.000020253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479400 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 = 0.030173198 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.50226 # 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 2.724694 -1.196733 -0.542296 2 6 0 1.622643 -1.544805 0.149443 3 6 0 0.799250 -0.552355 0.862042 4 6 0 1.199460 0.874445 0.737827 5 6 0 2.430154 1.164844 -0.017814 6 6 0 3.146106 0.196891 -0.621418 7 1 0 -0.888813 -0.278424 2.153007 8 1 0 3.336759 -1.933502 -1.060577 9 1 0 1.299410 -2.583217 0.221382 10 6 0 -0.260527 -0.950011 1.586234 11 6 0 0.484315 1.878856 1.271452 12 1 0 2.730539 2.211905 -0.068684 13 1 0 4.053332 0.414227 -1.182239 14 1 0 0.760301 2.919471 1.179104 15 8 0 -2.005500 1.268825 -0.865701 16 16 0 -2.287615 -0.110071 -0.883576 17 8 0 -3.182921 -0.983981 -0.237295 18 1 0 -0.434405 1.737603 1.822780 19 1 0 -0.562668 -1.982489 1.684524 --------------------------------------------------------------------- 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 2.875718 2.469020 1.346795 7 H 4.600586 3.453317 2.142705 2.773577 4.220312 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 2.134014 14 H 4.874956 4.661931 3.486491 2.137689 2.701803 15 O 5.343997 4.702175 3.764096 3.605358 4.517162 16 S 5.140093 4.291353 3.573728 3.969623 4.963094 17 O 5.919308 4.853610 4.153617 4.858999 6.014336 18 H 4.917705 4.219681 2.772874 2.142821 3.452759 19 H 4.047579 2.706220 2.139295 3.487607 4.664831 6 7 8 9 10 6 C 0.000000 7 H 4.919749 0.000000 8 H 2.183525 5.560743 0.000000 9 H 3.442324 3.719081 2.493259 0.000000 10 C 4.218324 1.080280 4.573109 2.638860 0.000000 11 C 3.673840 2.704899 5.301780 4.655870 2.942170 12 H 2.130374 4.923145 4.305316 5.012530 4.656494 13 H 1.088492 6.002369 2.457663 4.305684 5.304241 14 H 4.043067 3.727546 5.933435 5.611367 4.022528 15 O 5.267614 3.571214 6.231581 5.190607 3.739004 16 S 5.448695 3.347511 5.915219 4.494901 3.303717 17 O 6.449697 3.387372 6.639699 4.781133 3.444822 18 H 4.600865 2.092821 6.001036 4.923421 2.703600 19 H 4.880786 1.797132 4.769016 2.443152 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080544 2.437101 4.764058 0.000000 15 O 3.337475 4.894354 6.126988 3.815168 0.000000 16 S 4.035290 5.589051 6.369592 4.766818 1.407573 17 O 4.890886 6.723922 7.430428 5.726440 2.618463 18 H 1.080723 3.717455 5.560688 1.799570 3.148972 19 H 4.022038 5.613545 5.938859 5.102441 4.376809 16 17 18 19 16 S 0.000000 17 O 1.408179 0.000000 18 H 3.764658 4.382382 0.000000 19 H 3.616149 3.399431 3.724869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861759 0.5632230 0.5144324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3068630511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.130605546528E-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 -0.000021473 2 6 0.000008214 0.000000811 0.000033505 3 6 0.000078871 -0.000001339 0.000110302 4 6 0.000104440 -0.000000185 0.000062465 5 6 0.000093495 -0.000036795 0.000025655 6 6 0.000027400 -0.000042598 -0.000010314 7 1 0.000023179 0.000001278 0.000019047 8 1 -0.000010132 0.000000463 -0.000003305 9 1 -0.000002462 0.000002780 0.000002699 10 6 0.000169430 0.000037747 0.000190851 11 6 0.000124906 0.000021374 0.000054362 12 1 0.000010638 -0.000005556 0.000002991 13 1 0.000000124 -0.000005702 -0.000002407 14 1 0.000011415 0.000000810 0.000002641 15 8 -0.000401279 0.000065640 -0.000029667 16 16 -0.000453516 0.000092439 -0.000310115 17 8 0.000210735 -0.000107426 -0.000152591 18 1 0.000012133 0.000003776 0.000005813 19 1 0.000013621 0.000004042 0.000019541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453516 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 = 0.032587234 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 = 10.77155 # 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 2.723658 -1.198759 -0.543748 2 6 0 1.623259 -1.545203 0.151418 3 6 0 0.804806 -0.551802 0.868392 4 6 0 1.205763 0.874568 0.741619 5 6 0 2.435690 1.162959 -0.016083 6 6 0 3.148086 0.194002 -0.622271 7 1 0 -0.875701 -0.275714 2.168558 8 1 0 3.332163 -1.936195 -1.065224 9 1 0 1.297823 -2.582949 0.223118 10 6 0 -0.250908 -0.948255 1.599064 11 6 0 0.491865 1.880190 1.274582 12 1 0 2.738407 2.209359 -0.066389 13 1 0 4.054623 0.409838 -1.184788 14 1 0 0.768549 2.920463 1.180744 15 8 0 -2.023653 1.273786 -0.867064 16 16 0 -2.296511 -0.106742 -0.891945 17 8 0 -3.176692 -0.992962 -0.241906 18 1 0 -0.426363 1.740275 1.827053 19 1 0 -0.553723 -1.980371 1.699061 --------------------------------------------------------------------- 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 2.525457 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 4.600435 3.453297 2.142606 2.773409 4.219922 8 H 1.089049 2.133880 3.470295 3.960638 3.392509 9 H 2.130040 1.089938 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 3.962525 3.470306 2.134012 14 H 4.874866 4.661783 3.486475 2.137679 2.701958 15 O 5.362366 4.720590 3.787448 3.629926 4.541166 16 S 5.149353 4.303762 3.593749 3.987157 4.977248 17 O 5.911648 4.847597 4.156887 4.864247 6.016462 18 H 4.917444 4.219369 2.772801 2.142767 3.452795 19 H 4.047510 2.706256 2.139257 3.487572 4.664636 6 7 8 9 10 6 C 0.000000 7 H 4.919372 0.000000 8 H 2.183536 5.560635 0.000000 9 H 3.442327 3.719177 2.493322 0.000000 10 C 4.218085 1.080278 4.573057 2.638942 0.000000 11 C 3.673798 2.705061 5.301583 4.655615 2.942295 12 H 2.130377 4.922637 4.305326 5.012516 4.656207 13 H 1.088494 6.001917 2.457665 4.305685 5.303946 14 H 4.043099 3.727584 5.933264 5.611125 4.022594 15 O 5.288926 3.596352 6.247240 5.205296 3.763227 16 S 5.459560 3.378451 5.921055 4.504908 3.331330 17 O 6.446423 3.408715 6.628177 4.771330 3.457077 18 H 4.600743 2.093500 6.000685 4.922976 2.703878 19 H 4.880560 1.797207 4.768997 2.443303 1.080259 11 12 13 14 15 11 C 0.000000 12 H 2.636950 0.000000 13 H 4.572054 2.494297 0.000000 14 H 1.080522 2.437489 4.764165 0.000000 15 O 3.358899 4.918698 6.147584 3.834248 0.000000 16 S 4.051762 5.603237 6.378833 4.780649 1.407454 17 O 4.900311 6.728600 7.426223 5.736179 2.618867 18 H 1.080715 3.717651 5.560619 1.799548 3.166578 19 H 4.022110 5.613267 5.938563 5.102473 4.397184 16 17 18 19 16 S 0.000000 17 O 1.408068 0.000000 18 H 3.781782 4.394938 0.000000 19 H 3.641580 3.409148 3.725024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782549 0.5606731 0.5126086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0349701682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000005 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) = -0.131108440705E-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 -0.000019936 -0.000031116 -0.000018173 2 6 0.000008460 -0.000000430 0.000033590 3 6 0.000073041 -0.000003452 0.000105920 4 6 0.000096080 -0.000001557 0.000056333 5 6 0.000086531 -0.000035803 0.000022642 6 6 0.000025404 -0.000041379 -0.000009322 7 1 0.000022509 0.000000878 0.000017754 8 1 -0.000009589 0.000000421 -0.000002764 9 1 -0.000002207 0.000002534 0.000002805 10 6 0.000163851 0.000034764 0.000180739 11 6 0.000112399 0.000019146 0.000043821 12 1 0.000009817 -0.000005316 0.000002614 13 1 0.000000081 -0.000005485 -0.000002170 14 1 0.000010122 0.000000596 0.000001638 15 8 -0.000386451 0.000059430 -0.000020025 16 16 -0.000426808 0.000092870 -0.000283149 17 8 0.000212399 -0.000093396 -0.000155685 18 1 0.000010901 0.000003478 0.000004747 19 1 0.000013396 0.000003818 0.000018687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426808 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 = 0.035186982 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 = 11.04084 # 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 2.722653 -1.200864 -0.545064 2 6 0 1.623911 -1.545691 0.153505 3 6 0 0.810348 -0.551340 0.874734 4 6 0 1.211899 0.874620 0.745214 5 6 0 2.441102 1.161009 -0.014462 6 6 0 3.150033 0.191042 -0.623087 7 1 0 -0.862489 -0.273112 2.184150 8 1 0 3.327645 -1.938964 -1.069642 9 1 0 1.296317 -2.582776 0.225041 10 6 0 -0.241214 -0.946598 1.611932 11 6 0 0.499045 1.881462 1.277219 12 1 0 2.746099 2.206754 -0.064275 13 1 0 4.055907 0.405378 -1.187248 14 1 0 0.776303 2.921410 1.181723 15 8 0 -2.042083 1.278907 -0.868036 16 16 0 -2.305233 -0.103246 -0.900139 17 8 0 -3.170066 -1.001932 -0.246849 18 1 0 -0.418750 1.742883 1.830729 19 1 0 -0.544599 -1.978369 1.713753 --------------------------------------------------------------------- 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 2.875538 2.468985 1.346790 7 H 4.600280 3.453283 2.142514 2.773249 4.219516 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 H 4.874753 4.661616 3.486458 2.137670 2.702115 15 O 5.381105 4.739348 3.810961 3.654371 4.565243 16 S 5.158534 4.316131 3.613559 4.004200 4.991038 17 O 5.903613 4.841299 4.159890 4.869010 6.018100 18 H 4.917159 4.219036 2.772736 2.142718 3.452834 19 H 4.047432 2.706293 2.139217 3.487535 4.664422 6 7 8 9 10 6 C 0.000000 7 H 4.918978 0.000000 8 H 2.183548 5.560526 0.000000 9 H 3.442332 3.719287 2.493389 0.000000 10 C 4.217830 1.080277 4.573006 2.639043 0.000000 11 C 3.673747 2.705270 5.301357 4.655334 2.942438 12 H 2.130383 4.922099 4.305339 5.012502 4.655893 13 H 1.088497 6.001440 2.457668 4.305689 5.303631 14 H 4.043123 3.727663 5.933062 5.610857 4.022674 15 O 5.310510 3.621608 6.263331 5.220377 3.787644 16 S 5.470218 3.409281 5.926879 4.515004 3.358856 17 O 6.442701 3.430138 6.616288 4.761337 3.469338 18 H 4.600613 2.094289 6.000302 4.922501 2.704200 19 H 4.880314 1.797284 4.768974 2.443469 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.572055 2.494318 0.000000 14 H 1.080501 2.437896 4.764267 0.000000 15 O 3.379723 4.943038 6.168503 3.852613 0.000000 16 S 4.067423 5.617003 6.387897 4.793595 1.407347 17 O 4.909086 6.732757 7.421560 5.745194 2.619245 18 H 1.080706 3.717860 5.560545 1.799524 3.183366 19 H 4.022195 5.612961 5.938241 5.102516 4.417912 16 17 18 19 16 S 0.000000 17 O 1.407963 0.000000 18 H 3.797979 4.406822 0.000000 19 H 3.667199 3.419133 3.725217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705178 0.5581893 0.5108095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7689028025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.131584368708E-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=1.74D-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=6.66D-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 -0.000018636 -0.000030709 -0.000014927 2 6 0.000008410 -0.000001496 0.000033385 3 6 0.000067173 -0.000004934 0.000100926 4 6 0.000088181 -0.000002515 0.000050500 5 6 0.000080111 -0.000034789 0.000019833 6 6 0.000023716 -0.000040331 -0.000008216 7 1 0.000021680 0.000000584 0.000016385 8 1 -0.000009030 0.000000345 -0.000002236 9 1 -0.000001995 0.000002322 0.000002876 10 6 0.000157001 0.000032453 0.000169642 11 6 0.000101220 0.000017226 0.000034350 12 1 0.000009062 -0.000005097 0.000002261 13 1 0.000000068 -0.000005304 -0.000001921 14 1 0.000008991 0.000000376 0.000000776 15 8 -0.000372773 0.000052149 -0.000011123 16 16 -0.000399338 0.000092841 -0.000255385 17 8 0.000213334 -0.000080019 -0.000158609 18 1 0.000009806 0.000003225 0.000003781 19 1 0.000013017 0.000003674 0.000017702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399338 RMS 0.000098951 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 = 0.038035405 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 = 11.31013 # 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 2.721682 -1.203060 -0.546230 2 6 0 1.624581 -1.546264 0.155698 3 6 0 0.815850 -0.550946 0.881034 4 6 0 1.217877 0.874613 0.748601 5 6 0 2.446411 1.158991 -0.012951 6 6 0 3.151963 0.187995 -0.623853 7 1 0 -0.849256 -0.270563 2.199670 8 1 0 3.323212 -1.941832 -1.073797 9 1 0 1.294863 -2.582688 0.227143 10 6 0 -0.231514 -0.944998 1.624755 11 6 0 0.505892 1.882691 1.279379 12 1 0 2.753645 2.204084 -0.062344 13 1 0 4.057209 0.400817 -1.189598 14 1 0 0.783626 2.922324 1.182077 15 8 0 -2.060857 1.284186 -0.868602 16 16 0 -2.313741 -0.099594 -0.908110 17 8 0 -3.163034 -1.010918 -0.252156 18 1 0 -0.411531 1.745458 1.833824 19 1 0 -0.535386 -1.976437 1.728503 --------------------------------------------------------------------- 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 4.600121 3.453274 2.142427 2.773097 4.219091 8 H 1.089013 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 3.962294 3.470289 2.134009 14 H 4.874617 4.661431 3.486441 2.137661 2.702275 15 O 5.400277 4.758476 3.834629 3.678749 4.589474 16 S 5.167599 4.328387 3.633056 4.020709 5.004437 17 O 5.895191 4.834687 4.162597 4.873307 6.019268 18 H 4.916852 4.218684 2.772678 2.142674 3.452876 19 H 4.047346 2.706330 2.139174 3.487496 4.664191 6 7 8 9 10 6 C 0.000000 7 H 4.918568 0.000000 8 H 2.183561 5.560415 0.000000 9 H 3.442339 3.719413 2.493460 0.000000 10 C 4.217562 1.080275 4.572957 2.639162 0.000000 11 C 3.673687 2.705524 5.301104 4.655028 2.942597 12 H 2.130391 4.921532 4.305353 5.012489 4.655555 13 H 1.088499 6.000940 2.457674 4.305695 5.303295 14 H 4.043137 3.727777 5.932830 5.610563 4.022767 15 O 5.332451 3.646850 6.279928 5.235860 3.812163 16 S 5.480642 3.439803 5.932667 4.525106 3.386116 17 O 6.438535 3.451542 6.604020 4.751109 3.481515 18 H 4.600474 2.095181 5.999890 4.921997 2.704564 19 H 4.880050 1.797364 4.768948 2.443652 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.637405 0.000000 13 H 4.572051 2.494344 0.000000 14 H 1.080482 2.438324 4.764366 0.000000 15 O 3.400034 4.967464 6.189840 3.870383 0.000000 16 S 4.082265 5.630334 6.396769 4.805679 1.407251 17 O 4.917274 6.736421 7.416448 5.753568 2.619600 18 H 1.080698 3.718082 5.560466 1.799497 3.199399 19 H 4.022292 5.612630 5.937893 5.102571 4.438882 16 17 18 19 16 S 0.000000 17 O 1.407866 0.000000 18 H 3.813243 4.418109 0.000000 19 H 3.692806 3.429252 3.725444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629918 0.5557749 0.5090344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5089465616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.132033717165E-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 -0.000017311 -0.000030322 -0.000011754 2 6 0.000008084 -0.000002396 0.000032904 3 6 0.000061315 -0.000005821 0.000095369 4 6 0.000080725 -0.000003089 0.000044918 5 6 0.000074189 -0.000033748 0.000017214 6 6 0.000022303 -0.000039430 -0.000007011 7 1 0.000020697 0.000000388 0.000014962 8 1 -0.000008455 0.000000236 -0.000001724 9 1 -0.000001824 0.000002144 0.000002909 10 6 0.000148952 0.000030722 0.000157759 11 6 0.000091255 0.000015610 0.000025863 12 1 0.000008366 -0.000004899 0.000001929 13 1 0.000000084 -0.000005153 -0.000001662 14 1 0.000008010 0.000000161 0.000000045 15 8 -0.000359994 0.000043617 -0.000002764 16 16 -0.000371337 0.000092527 -0.000227141 17 8 0.000213606 -0.000067157 -0.000161334 18 1 0.000008837 0.000003012 0.000002907 19 1 0.000012496 0.000003599 0.000016612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371337 RMS 0.000093418 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 = 0.041203679 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.57942 # 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 2.720747 -1.205358 -0.547229 2 6 0 1.625251 -1.546917 0.157989 3 6 0 0.821282 -0.550600 0.887254 4 6 0 1.223705 0.874562 0.751769 5 6 0 2.451633 1.156899 -0.011554 6 6 0 3.153894 0.184844 -0.624557 7 1 0 -0.836085 -0.268010 2.215004 8 1 0 3.318874 -1.944824 -1.077652 9 1 0 1.293430 -2.582677 0.229418 10 6 0 -0.221878 -0.943411 1.637445 11 6 0 0.512441 1.883897 1.281072 12 1 0 2.761075 2.201341 -0.060602 13 1 0 4.058557 0.396125 -1.191814 14 1 0 0.790582 2.923220 1.181841 15 8 0 -2.080036 1.289612 -0.868735 16 16 0 -2.321996 -0.095797 -0.915814 17 8 0 -3.155583 -1.019947 -0.257855 18 1 0 -0.404673 1.748032 1.836351 19 1 0 -0.526181 -1.974523 1.743211 --------------------------------------------------------------------- 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 4.599957 3.453271 2.142345 2.772952 4.218651 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 3.778645 11 C 4.214594 3.777585 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497772 2.187189 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.874462 4.661230 3.486424 2.137652 2.702438 15 O 5.419941 4.777992 3.858436 3.703107 4.613935 16 S 5.176508 4.340456 3.652136 4.036635 5.017416 17 O 5.886371 4.827732 4.164975 4.877158 6.019983 18 H 4.916525 4.218314 2.772627 2.142634 3.452923 19 H 4.047254 2.706368 2.139129 3.487455 4.663944 6 7 8 9 10 6 C 0.000000 7 H 4.918141 0.000000 8 H 2.183574 5.560303 0.000000 9 H 3.442350 3.719552 2.493534 0.000000 10 C 4.217280 1.080274 4.572910 2.639298 0.000000 11 C 3.673620 2.705819 5.300826 4.654698 2.942770 12 H 2.130402 4.920938 4.305370 5.012477 4.655194 13 H 1.088501 6.000417 2.457683 4.305705 5.302941 14 H 4.043145 3.727925 5.932572 5.610247 4.022871 15 O 5.354826 3.671927 6.297098 5.251746 3.836676 16 S 5.490807 3.469815 5.938392 4.535133 3.412929 17 O 6.433933 3.472826 6.591362 4.740598 3.493515 18 H 4.600329 2.096168 5.999450 4.921467 2.704967 19 H 4.879768 1.797447 4.768919 2.443850 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.637653 0.000000 13 H 4.572043 2.494375 0.000000 14 H 1.080464 2.438773 4.764463 0.000000 15 O 3.419909 4.992062 6.211685 3.887671 0.000000 16 S 4.096282 5.643211 6.405436 4.816924 1.407166 17 O 4.924937 6.739617 7.410894 5.761381 2.619931 18 H 1.080690 3.718316 5.560383 1.799468 3.214729 19 H 4.022401 5.612275 5.937521 5.102636 4.459967 16 17 18 19 16 S 0.000000 17 O 1.407776 0.000000 18 H 3.827564 4.428873 0.000000 19 H 3.718196 3.439366 3.725702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557057 0.5534341 0.5072831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2554712113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.132456932654E-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 -0.000015976 -0.000029933 -0.000008683 2 6 0.000007503 -0.000003137 0.000032168 3 6 0.000055537 -0.000006166 0.000089306 4 6 0.000073702 -0.000003319 0.000039588 5 6 0.000068726 -0.000032678 0.000014779 6 6 0.000021142 -0.000038647 -0.000005724 7 1 0.000019582 0.000000279 0.000013522 8 1 -0.000007866 0.000000099 -0.000001239 9 1 -0.000001690 0.000001997 0.000002913 10 6 0.000139852 0.000029487 0.000145342 11 6 0.000082394 0.000014284 0.000018264 12 1 0.000007726 -0.000004720 0.000001619 13 1 0.000000121 -0.000005030 -0.000001395 14 1 0.000007162 -0.000000040 -0.000000574 15 8 -0.000347879 0.000033650 0.000005215 16 16 -0.000343118 0.000092194 -0.000198859 17 8 0.000213254 -0.000054735 -0.000163801 18 1 0.000007981 0.000002839 0.000002115 19 1 0.000011847 0.000003576 0.000015443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347879 RMS 0.000088042 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 = 0.044762914 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.84870 # 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 2.719850 -1.207772 -0.548046 2 6 0 1.625898 -1.547642 0.160369 3 6 0 0.826613 -0.550279 0.893356 4 6 0 1.229388 0.874480 0.754705 5 6 0 2.456787 1.154729 -0.010273 6 6 0 3.155842 0.181572 -0.625184 7 1 0 -0.823063 -0.265399 2.230040 8 1 0 3.314639 -1.947964 -1.081169 9 1 0 1.291982 -2.582732 0.231854 10 6 0 -0.212380 -0.941794 1.649918 11 6 0 0.518724 1.885103 1.282306 12 1 0 2.768416 2.198516 -0.059053 13 1 0 4.059979 0.391272 -1.193871 14 1 0 0.797233 2.924114 1.181043 15 8 0 -2.099670 1.295170 -0.868392 16 16 0 -2.329955 -0.091867 -0.923210 17 8 0 -3.147701 -1.029045 -0.263979 18 1 0 -0.398145 1.750641 1.838315 19 1 0 -0.517082 -1.972579 1.757775 --------------------------------------------------------------------- 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 4.599790 3.453273 2.142268 2.772813 4.218196 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 2.184028 3.393833 3.962031 3.470256 2.134009 14 H 4.874288 4.661014 3.486406 2.137643 2.702605 15 O 5.440139 4.797894 3.882340 3.727473 4.638684 16 S 5.185222 4.352264 3.670691 4.051932 5.029946 17 O 5.877142 4.820400 4.166991 4.880577 6.020259 18 H 4.916179 4.217928 2.772582 2.142599 3.452973 19 H 4.047156 2.706407 2.139082 3.487413 4.663683 6 7 8 9 10 6 C 0.000000 7 H 4.917700 0.000000 8 H 2.183589 5.560190 0.000000 9 H 3.442363 3.719704 2.493612 0.000000 10 C 4.216985 1.080271 4.572863 2.639449 0.000000 11 C 3.673545 2.706151 5.300524 4.654346 2.942957 12 H 2.130415 4.920320 4.305389 5.012467 4.654812 13 H 1.088504 5.999873 2.457694 4.305717 5.302570 14 H 4.043146 3.728102 5.932291 5.609910 4.022984 15 O 5.377700 3.696672 6.314898 5.268014 3.861057 16 S 5.500688 3.499118 5.944030 4.544999 3.439113 17 O 6.428897 3.493885 6.578301 4.729755 3.505243 18 H 4.600177 2.097241 5.998985 4.920912 2.705403 19 H 4.879470 1.797532 4.768888 2.444062 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080446 2.439240 4.764557 0.000000 15 O 3.439405 5.016904 6.234119 3.904572 0.000000 16 S 4.109462 5.655618 6.413886 4.827352 1.407092 17 O 4.932132 6.742372 7.404907 5.768713 2.620240 18 H 1.080682 3.718563 5.560297 1.799437 3.229381 19 H 4.022521 5.611897 5.937128 5.102709 4.481018 16 17 18 19 16 S 0.000000 17 O 1.407692 0.000000 18 H 3.840931 4.439184 0.000000 19 H 3.743163 3.449334 3.725989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486898 0.5511719 0.5055559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0089586593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.132854628336E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-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 -0.000014648 -0.000029522 -0.000005759 2 6 0.000006687 -0.000003722 0.000031205 3 6 0.000049901 -0.000006040 0.000082875 4 6 0.000067109 -0.000003248 0.000034504 5 6 0.000063702 -0.000031587 0.000012534 6 6 0.000020192 -0.000037966 -0.000004389 7 1 0.000018353 0.000000244 0.000012086 8 1 -0.000007266 -0.000000061 -0.000000783 9 1 -0.000001588 0.000001885 0.000002885 10 6 0.000129927 0.000028673 0.000132683 11 6 0.000074527 0.000013237 0.000011461 12 1 0.000007141 -0.000004559 0.000001335 13 1 0.000000178 -0.000004932 -0.000001121 14 1 0.000006437 -0.000000218 -0.000001096 15 8 -0.000336211 0.000022110 0.000012937 16 16 -0.000315153 0.000092018 -0.000170944 17 8 0.000212396 -0.000042613 -0.000166031 18 1 0.000007229 0.000002702 0.000001398 19 1 0.000011087 0.000003598 0.000014221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336211 RMS 0.000082907 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 = 0.048833634 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 = 12.11798 # 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 -12.11798 2 -0.00952 -11.84870 3 -0.00948 -11.57942 4 -0.00943 -11.31013 5 -0.00938 -11.04084 6 -0.00933 -10.77155 7 -0.00928 -10.50226 8 -0.00922 -10.23297 9 -0.00917 -9.96368 10 -0.00910 -9.69440 11 -0.00904 -9.42511 12 -0.00897 -9.15583 13 -0.00890 -8.88654 14 -0.00882 -8.61725 15 -0.00874 -8.34796 16 -0.00865 -8.07866 17 -0.00856 -7.80936 18 -0.00846 -7.54005 19 -0.00835 -7.27075 20 -0.00823 -7.00144 21 -0.00811 -6.73213 22 -0.00798 -6.46282 23 -0.00784 -6.19351 24 -0.00768 -5.92420 25 -0.00752 -5.65489 26 -0.00734 -5.38559 27 -0.00715 -5.11628 28 -0.00695 -4.84698 29 -0.00673 -4.57767 30 -0.00649 -4.30837 31 -0.00623 -4.03907 32 -0.00595 -3.76977 33 -0.00564 -3.50048 34 -0.00531 -3.23118 35 -0.00494 -2.96189 36 -0.00454 -2.69261 37 -0.00411 -2.42332 38 -0.00365 -2.15404 39 -0.00315 -1.88477 40 -0.00262 -1.61549 41 -0.00207 -1.34622 42 -0.00151 -1.07695 43 -0.00098 -0.80769 44 -0.00050 -0.53844 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26923 48 -0.00092 0.53840 49 -0.00239 0.80763 50 -0.00481 1.07688 51 -0.00832 1.34615 52 -0.01290 1.61544 53 -0.01839 1.88472 54 -0.02451 2.15401 55 -0.03095 2.42330 56 -0.03739 2.69257 57 -0.04351 2.96182 58 -0.04903 3.23098 59 -0.05370 3.49994 60 -0.05744 3.76844 61 -0.06033 4.03654 62 -0.06255 4.30475 63 -0.06428 4.57300 64 -0.06564 4.84129 65 -0.06675 5.10989 66 -0.06768 5.37874 67 -0.06846 5.64770 68 -0.06912 5.91664 69 -0.06968 6.18554 70 -0.07015 6.45439 71 -0.07056 6.72326 72 -0.07093 6.99221 73 -0.07126 7.26126 74 -0.07156 7.53038 75 -0.07184 7.79956 76 -0.07210 8.06876 77 -0.07234 8.33799 78 -0.07257 8.60722 79 -0.07279 8.87647 80 -0.07299 9.14573 81 -0.07318 9.41499 82 -0.07336 9.68427 83 -0.07354 9.95355 84 -0.07370 10.22284 85 -0.07385 10.49213 86 -0.07400 10.76143 87 -0.07414 11.03074 88 -0.07427 11.30004 89 -0.07439 11.56935 90 -0.07450 11.83866 91 -0.07460 12.10797 92 -0.07470 12.37727 93 -0.07479 12.64658 94 -0.07487 12.91589 95 -0.07494 13.18520 96 -0.07500 13.45451 97 -0.07506 13.72382 98 -0.07510 13.99313 99 -0.07514 14.26244 -------------------------------------------------------------------------- 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 2.719850 -1.207772 -0.548046 2 6 0 1.625898 -1.547642 0.160369 3 6 0 0.826613 -0.550279 0.893356 4 6 0 1.229388 0.874480 0.754705 5 6 0 2.456787 1.154729 -0.010273 6 6 0 3.155842 0.181572 -0.625184 7 1 0 -0.823063 -0.265399 2.230040 8 1 0 3.314639 -1.947964 -1.081169 9 1 0 1.291982 -2.582732 0.231854 10 6 0 -0.212380 -0.941794 1.649918 11 6 0 0.518724 1.885103 1.282306 12 1 0 2.768416 2.198516 -0.059053 13 1 0 4.059979 0.391272 -1.193871 14 1 0 0.797233 2.924114 1.181043 15 8 0 -2.099670 1.295170 -0.868392 16 16 0 -2.329955 -0.091867 -0.923210 17 8 0 -3.147701 -1.029045 -0.263979 18 1 0 -0.398145 1.750641 1.838315 19 1 0 -0.517082 -1.972579 1.757775 --------------------------------------------------------------------- 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 4.599790 3.453273 2.142268 2.772813 4.218196 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 2.184028 3.393833 3.962031 3.470256 2.134009 14 H 4.874288 4.661014 3.486406 2.137643 2.702605 15 O 5.440139 4.797894 3.882340 3.727473 4.638684 16 S 5.185222 4.352264 3.670691 4.051932 5.029946 17 O 5.877142 4.820400 4.166991 4.880577 6.020259 18 H 4.916179 4.217928 2.772582 2.142599 3.452973 19 H 4.047156 2.706407 2.139082 3.487413 4.663683 6 7 8 9 10 6 C 0.000000 7 H 4.917700 0.000000 8 H 2.183589 5.560190 0.000000 9 H 3.442363 3.719704 2.493612 0.000000 10 C 4.216985 1.080271 4.572863 2.639449 0.000000 11 C 3.673545 2.706151 5.300524 4.654346 2.942957 12 H 2.130415 4.920320 4.305389 5.012467 4.654812 13 H 1.088504 5.999873 2.457694 4.305717 5.302570 14 H 4.043146 3.728102 5.932291 5.609910 4.022984 15 O 5.377700 3.696672 6.314898 5.268014 3.861057 16 S 5.500688 3.499118 5.944030 4.544999 3.439113 17 O 6.428897 3.493885 6.578301 4.729755 3.505243 18 H 4.600177 2.097241 5.998985 4.920912 2.705403 19 H 4.879470 1.797532 4.768888 2.444062 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080446 2.439240 4.764557 0.000000 15 O 3.439405 5.016904 6.234119 3.904572 0.000000 16 S 4.109462 5.655618 6.413886 4.827352 1.407092 17 O 4.932132 6.742372 7.404907 5.768713 2.620240 18 H 1.080682 3.718563 5.560297 1.799437 3.229381 19 H 4.022521 5.611897 5.937128 5.102709 4.481018 16 17 18 19 16 S 0.000000 17 O 1.407692 0.000000 18 H 3.840931 4.439184 0.000000 19 H 3.743163 3.449334 3.725989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486898 0.5511719 0.5055559 ********************************************************************** 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 -0.50565 -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 3.930890 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968032 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838013 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 4.389935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330072 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842795 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.570555 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.854294 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576602 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840999 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837127 Mulliken charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069110 4 C 0.031968 5 C -0.149573 6 C -0.155891 7 H 0.161987 8 H 0.145166 9 H 0.152480 10 C -0.389935 11 C -0.330072 12 H 0.150638 13 H 0.148142 14 H 0.157205 15 O -0.570555 16 S 1.145706 17 O -0.576602 18 H 0.159001 19 H 0.162873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021651 2 C -0.035653 3 C 0.069110 4 C 0.031968 5 C 0.001065 6 C -0.007749 10 C -0.065075 11 C -0.013866 15 O -0.570555 16 S 1.145706 17 O -0.576602 APT charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069110 4 C 0.031968 5 C -0.149573 6 C -0.155891 7 H 0.161987 8 H 0.145166 9 H 0.152480 10 C -0.389935 11 C -0.330072 12 H 0.150638 13 H 0.148142 14 H 0.157205 15 O -0.570555 16 S 1.145706 17 O -0.576602 18 H 0.159001 19 H 0.162873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021651 2 C -0.035653 3 C 0.069110 4 C 0.031968 5 C 0.001065 6 C -0.007749 10 C -0.065075 11 C -0.013866 15 O -0.570555 16 S 1.145706 17 O -0.576602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1585 Z= -1.4934 Tot= 1.9092 N-N= 3.220089586593D+02 E-N=-5.727539139681D+02 KE=-3.406294430946D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.259 13.844 114.515 -39.665 -1.437 43.585 This type of calculation cannot be archived. If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 8 minutes 34.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 12 17:50:08 2018.