Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040557/Gau-120019.inp" -scrdir="/home/scan-user-1/run/10040557/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 120020. 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 14-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.468866.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 -1.90566 1.41509 0. C -1.02549 2.34084 0.44953 C 0.21952 1.95889 1.10671 C 0.52025 0.53699 1.23923 C -0.46074 -0.41184 0.71753 C -1.61386 0.00391 0.14179 H 1.97218 2.73608 2.12616 H -2.84264 1.6965 -0.4753 H -1.22287 3.40836 0.34491 C 1.14782 2.9091 1.44398 C 1.73649 0.09901 1.6985 H -0.23217 -1.471 0.82899 H -2.35297 -0.70542 -0.23107 H 1.9945 -0.9522 1.7183 O 2.56415 2.32992 0.03892 O 4.35987 0.49223 0.42539 S 3.08882 0.97486 -0.01089 H 2.35208 0.67453 2.38203 H 1.03839 3.94859 1.1575 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 -1.905660 1.415094 0.000000 2 6 0 -1.025489 2.340843 0.449531 3 6 0 0.219525 1.958888 1.106707 4 6 0 0.520254 0.536993 1.239234 5 6 0 -0.460741 -0.411845 0.717529 6 6 0 -1.613863 0.003906 0.141789 7 1 0 1.972177 2.736081 2.126161 8 1 0 -2.842636 1.696503 -0.475299 9 1 0 -1.222873 3.408357 0.344907 10 6 0 1.147820 2.909100 1.443979 11 6 0 1.736495 0.099010 1.698496 12 1 0 -0.232173 -1.471000 0.828993 13 1 0 -2.352973 -0.705425 -0.231065 14 1 0 1.994505 -0.952203 1.718302 15 8 0 2.564150 2.329922 0.038924 16 8 0 4.359867 0.492232 0.425390 17 16 0 3.088820 0.974861 -0.010886 18 1 0 2.352085 0.674527 2.382031 19 1 0 1.038390 3.948586 1.157497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458708 0.000000 4 C 2.862136 2.503363 1.459379 0.000000 5 C 2.437282 2.822774 2.496917 1.461103 0.000000 6 C 1.447999 2.429437 2.848567 2.458256 1.354258 7 H 4.615538 3.457355 2.171429 2.780415 4.220518 8 H 1.087669 2.138342 3.456649 3.948812 3.397263 9 H 2.135007 1.090639 2.182158 3.476067 3.913264 10 C 3.693355 2.456647 1.370543 2.462245 3.760834 11 C 4.228742 3.770184 2.471954 1.371857 2.459901 12 H 3.437634 3.911967 3.470632 2.183227 1.089255 13 H 2.179468 3.391928 3.937759 3.458441 2.136952 14 H 4.875238 4.644814 3.463965 2.149564 2.705876 15 O 4.562634 3.613063 2.602901 2.972011 4.138569 16 O 6.347398 5.693857 4.444964 3.925172 4.913345 17 S 5.013856 4.359522 3.232673 2.889993 3.879810 18 H 4.934663 4.233104 2.797114 2.163448 3.444236 19 H 4.052877 2.710286 2.152212 3.451683 4.631881 6 7 8 9 10 6 C 0.000000 7 H 4.925667 0.000000 8 H 2.180726 5.570524 0.000000 9 H 3.432844 3.719296 2.495359 0.000000 10 C 4.214587 1.083915 4.591052 2.660339 0.000000 11 C 3.695576 2.681900 5.314679 4.641319 2.882347 12 H 2.134634 4.923549 4.306828 5.002394 4.633343 13 H 1.090162 6.008943 2.463469 4.304889 5.303406 14 H 4.052142 3.710834 5.935104 5.590368 3.962548 15 O 4.782962 2.207251 5.467996 3.949455 2.077406 16 O 6.000362 3.691686 7.357823 6.298988 4.146808 17 S 4.804299 2.985927 5.993214 4.963788 3.102482 18 H 4.604037 2.111825 6.016136 4.940043 2.706199 19 H 4.860721 1.811198 4.774962 2.462816 1.083780 11 12 13 14 15 11 C 0.000000 12 H 2.663948 0.000000 13 H 4.592828 2.491510 0.000000 14 H 1.082594 2.453185 4.770901 0.000000 15 O 2.901062 4.784416 5.784836 3.730570 0.000000 16 O 2.942364 5.010390 6.850368 3.058260 2.598280 17 S 2.349018 4.209112 5.699557 2.810906 1.453943 18 H 1.085076 3.700487 5.556088 1.792945 2.876709 19 H 3.949591 5.576214 5.923619 5.024579 2.489824 16 17 18 19 16 O 0.000000 17 S 1.427875 0.000000 18 H 2.809424 2.521712 0.000000 19 H 4.849183 3.796370 3.734266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113753 0.6908589 0.5919454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166197858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778325703E-02 A.U. after 21 cycles NFock= 20 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069768 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142571 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795476 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259803 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055095 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852408 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089121 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543476 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823307 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638809 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633191 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801845 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821415 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852235 Mulliken charges: 1 1 C -0.221148 2 C -0.069768 3 C -0.142571 4 C 0.204524 5 C -0.259803 6 C -0.055095 7 H 0.147592 8 H 0.154487 9 H 0.143321 10 C -0.089121 11 C -0.543476 12 H 0.160588 13 H 0.141272 14 H 0.176693 15 O -0.638809 16 O -0.633191 17 S 1.198155 18 H 0.178585 19 H 0.147765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066661 2 C 0.073553 3 C -0.142571 4 C 0.204524 5 C -0.099215 6 C 0.086177 10 C 0.206236 11 C -0.188198 15 O -0.638809 16 O -0.633191 17 S 1.198155 APT charges: 1 1 C -0.221148 2 C -0.069768 3 C -0.142571 4 C 0.204524 5 C -0.259803 6 C -0.055095 7 H 0.147592 8 H 0.154487 9 H 0.143321 10 C -0.089121 11 C -0.543476 12 H 0.160588 13 H 0.141272 14 H 0.176693 15 O -0.638809 16 O -0.633191 17 S 1.198155 18 H 0.178585 19 H 0.147765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066661 2 C 0.073553 3 C -0.142571 4 C 0.204524 5 C -0.099215 6 C 0.086177 10 C 0.206236 11 C -0.188198 15 O -0.638809 16 O -0.633191 17 S 1.198155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166197858D+02 E-N=-6.031500317711D+02 KE=-3.430472294297D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000292 -0.000003211 -0.000000346 2 6 0.000002615 0.000000896 0.000002628 3 6 -0.000009067 -0.000010226 -0.000000083 4 6 -0.000003470 0.000003506 -0.000002916 5 6 0.000001806 -0.000000014 0.000001191 6 6 -0.000001961 0.000002028 -0.000000938 7 1 -0.000001432 -0.000000209 0.000003326 8 1 -0.000000035 0.000000097 -0.000000087 9 1 -0.000000112 0.000000164 0.000000028 10 6 0.000018392 0.000000521 -0.000014255 11 6 0.000006575 0.000003716 -0.000001365 12 1 -0.000000013 0.000000174 -0.000000162 13 1 0.000000266 0.000000217 0.000000090 14 1 0.000000300 0.000000842 -0.000000884 15 8 -0.000008165 0.000012866 0.000006953 16 8 -0.000000909 -0.000000019 0.000000515 17 16 -0.000001404 -0.000012574 0.000004532 18 1 -0.000000469 -0.000000764 -0.000000981 19 1 -0.000002627 0.000001990 0.000002755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018392 RMS 0.000004878 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 -3.058457 0.273274 -0.575676 2 6 0 -2.180734 1.198917 -0.125804 3 6 0 -0.934190 0.819719 0.535343 4 6 0 -0.632011 -0.606641 0.667640 5 6 0 -1.614113 -1.555131 0.141599 6 6 0 -2.765953 -1.139673 -0.433586 7 1 0 0.820978 1.595804 1.544133 8 1 0 -3.995327 0.552836 -1.052445 9 1 0 -2.377996 2.266483 -0.230791 10 6 0 -0.020996 1.772272 0.884852 11 6 0 0.573470 -1.047372 1.138052 12 1 0 -1.384858 -2.614258 0.252801 13 1 0 -3.505590 -1.848013 -0.807123 14 1 0 0.834492 -2.097662 1.157306 15 8 0 1.424139 1.184632 -0.548330 16 8 0 3.208459 -0.652930 -0.150322 17 16 0 1.942505 -0.165595 -0.591624 18 1 0 1.201694 -0.464807 1.803806 19 1 0 -0.134666 2.813526 0.607939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352626 0.000000 3 C 2.458754 1.461088 0.000000 4 C 2.864912 2.507615 1.464007 0.000000 5 C 2.437966 2.824419 2.501448 1.463173 0.000000 6 C 1.449885 2.430270 2.851911 2.459783 1.352841 7 H 4.614400 3.457815 2.168082 2.780320 4.221985 8 H 1.087745 2.137483 3.458736 3.951579 3.396976 9 H 2.134210 1.090702 2.182810 3.480012 3.914961 10 C 3.688672 2.452474 1.365078 2.465715 3.763251 11 C 4.227513 3.772106 2.474334 1.367010 2.456880 12 H 3.438772 3.913703 3.474929 2.183895 1.089346 13 H 2.180219 3.391640 3.940953 3.460258 2.136244 14 H 4.876435 4.648160 3.467879 2.147917 2.705858 15 O 4.574383 3.629578 2.620920 2.985798 4.148888 16 O 6.349253 5.698538 4.449761 3.926883 4.914914 17 S 5.020207 4.368064 3.242881 2.899725 3.888182 18 H 4.935138 4.234642 2.796607 2.161820 3.446812 19 H 4.049985 2.707718 2.149366 3.456654 4.635882 6 7 8 9 10 6 C 0.000000 7 H 4.925473 0.000000 8 H 2.181498 5.570170 0.000000 9 H 3.434171 3.719355 2.495488 0.000000 10 C 4.213371 1.083842 4.586442 2.654120 0.000000 11 C 3.691926 2.685617 5.313460 4.643976 2.892731 12 H 2.133765 4.925228 4.306821 5.004180 4.636945 13 H 1.090109 6.008949 2.462540 4.304963 5.302041 14 H 4.051159 3.713691 5.935932 5.593983 3.972717 15 O 4.792956 2.216137 5.479408 3.965786 2.118430 16 O 6.000896 3.691618 7.359499 6.303802 4.169241 17 S 4.810757 2.986939 5.998863 4.971110 3.129001 18 H 4.604736 2.111514 6.016876 4.941023 2.709976 19 H 4.861711 1.809022 4.772033 2.456675 1.083426 11 12 13 14 15 11 C 0.000000 12 H 2.659671 0.000000 13 H 4.589495 2.491601 0.000000 14 H 1.082410 2.451635 4.770495 0.000000 15 O 2.923929 4.792060 5.793629 3.745708 0.000000 16 O 2.959503 5.010776 6.851136 3.071296 2.592073 17 S 2.375620 4.216675 5.706024 2.831843 1.446959 18 H 1.085024 3.703513 5.557764 1.794161 2.881436 19 H 3.960936 5.581214 5.924144 5.035954 2.533797 16 17 18 19 16 O 0.000000 17 S 1.426492 0.000000 18 H 2.807331 2.525157 0.000000 19 H 4.875219 3.824755 3.736766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974249 0.6882011 0.5905259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9634188467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -2.177910 -2.158661 -1.086006 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387069454490E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090469 -0.000132898 -0.000126044 2 6 -0.000122468 0.000082623 0.000062235 3 6 -0.000494056 -0.000081669 0.000209650 4 6 -0.000391056 0.000076062 0.000133143 5 6 0.000057384 -0.000053865 -0.000015046 6 6 -0.000079875 0.000010946 -0.000124890 7 1 -0.000165856 0.000089574 -0.000068956 8 1 0.000001180 -0.000012014 -0.000024980 9 1 -0.000022716 0.000002511 -0.000011756 10 6 -0.000904756 0.000627264 0.001394714 11 6 -0.000563004 -0.000324550 0.001382268 12 1 -0.000000604 -0.000007106 -0.000016700 13 1 0.000001850 -0.000001049 -0.000015543 14 1 -0.000087893 -0.000032604 0.000155838 15 8 0.001254029 0.000179073 -0.001502861 16 8 0.000159748 -0.000419455 -0.000114643 17 16 0.001739958 0.000007787 -0.001565037 18 1 -0.000081373 -0.000062690 -0.000020687 19 1 -0.000210023 0.000052059 0.000269294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739958 RMS 0.000526787 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 = 0.000003298 at pt 18 Maximum DWI gradient std dev = 0.071227761 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 -3.059084 0.273324 -0.576912 2 6 0 -2.183818 1.199197 -0.125865 3 6 0 -0.936453 0.822294 0.538834 4 6 0 -0.632796 -0.607440 0.670718 5 6 0 -1.614961 -1.555851 0.140528 6 6 0 -2.765804 -1.140776 -0.434679 7 1 0 0.819829 1.598891 1.539560 8 1 0 -3.995457 0.551370 -1.055697 9 1 0 -2.381224 2.266722 -0.231451 10 6 0 -0.036214 1.777390 0.900075 11 6 0 0.563201 -1.050608 1.152854 12 1 0 -1.384850 -2.614940 0.250988 13 1 0 -3.505364 -1.848529 -0.809331 14 1 0 0.825316 -2.100407 1.173872 15 8 0 1.436045 1.183134 -0.560926 16 8 0 3.209892 -0.656675 -0.151363 17 16 0 1.949343 -0.164026 -0.598221 18 1 0 1.201349 -0.462368 1.803286 19 1 0 -0.157228 2.820811 0.635656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351581 0.000000 3 C 2.460044 1.462805 0.000000 4 C 2.866914 2.510807 1.467563 0.000000 5 C 2.438461 2.825747 2.504914 1.464661 0.000000 6 C 1.451180 2.430955 2.854452 2.460908 1.351883 7 H 4.613301 3.457642 2.165429 2.780810 4.223493 8 H 1.087814 2.136891 3.460265 3.953586 3.396777 9 H 2.133652 1.090746 2.183363 3.483061 3.916323 10 C 3.685301 2.449299 1.361299 2.468994 3.765614 11 C 4.226799 3.773971 2.476640 1.363547 2.454478 12 H 3.439557 3.915100 3.478289 2.184448 1.089414 13 H 2.180699 3.391495 3.943367 3.461573 2.135770 14 H 4.877337 4.650978 3.471209 2.146673 2.705420 15 O 4.586305 3.645949 2.639778 3.000535 4.159653 16 O 6.351854 5.704123 4.455997 3.929949 4.916597 17 S 5.027531 4.377729 3.254772 2.911059 3.897075 18 H 4.935369 4.235773 2.796318 2.160519 3.448488 19 H 4.047317 2.704924 2.147239 3.461257 4.639537 6 7 8 9 10 6 C 0.000000 7 H 4.925460 0.000000 8 H 2.181988 5.569528 0.000000 9 H 3.435148 3.718766 2.495508 0.000000 10 C 4.212828 1.083334 4.582988 2.649315 0.000000 11 C 3.689263 2.689841 5.312758 4.646570 2.901856 12 H 2.133151 4.927210 4.306765 5.005610 4.640333 13 H 1.090059 6.009100 2.461789 4.304988 5.301354 14 H 4.050244 3.717333 5.936561 5.597200 3.981772 15 O 4.803335 2.228143 5.490459 3.981741 2.157594 16 O 6.001964 3.695837 7.361675 6.309774 4.191349 17 S 4.818028 2.992288 6.005141 4.979645 3.155380 18 H 4.605108 2.112795 6.017329 4.941955 2.713645 19 H 4.862556 1.806867 4.768966 2.450520 1.083185 11 12 13 14 15 11 C 0.000000 12 H 2.656200 0.000000 13 H 4.586945 2.491635 0.000000 14 H 1.082231 2.449753 4.769835 0.000000 15 O 2.947627 4.800210 5.802603 3.763530 0.000000 16 O 2.976767 5.010822 6.851868 3.086554 2.588277 17 S 2.402849 4.224332 5.712787 2.855403 1.442118 18 H 1.084583 3.705619 5.558808 1.794640 2.890028 19 H 3.971699 5.585912 5.924587 5.047124 2.579208 16 17 18 19 16 O 0.000000 17 S 1.425262 0.000000 18 H 2.809387 2.532931 0.000000 19 H 4.904061 3.856079 3.740101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829676 0.6852979 0.5889714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804653388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422736836924E-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 -0.000119413 -0.000100050 -0.000188521 2 6 -0.000333072 0.000067009 0.000062988 3 6 -0.000534429 0.000119941 0.000422140 4 6 -0.000353647 0.000025719 0.000338052 5 6 -0.000022496 -0.000080255 -0.000084599 6 6 -0.000043092 -0.000073725 -0.000187633 7 1 -0.000129997 0.000087350 -0.000062608 8 1 0.000001068 -0.000018475 -0.000038922 9 1 -0.000038683 0.000001833 -0.000009184 10 6 -0.001746655 0.000803043 0.002080681 11 6 -0.001161940 -0.000416419 0.002058274 12 1 0.000000560 -0.000007781 -0.000022955 13 1 0.000004304 -0.000005110 -0.000028203 14 1 -0.000125192 -0.000038238 0.000224490 15 8 0.002050926 -0.000006304 -0.002297258 16 8 0.000258564 -0.000714613 -0.000191739 17 16 0.002643757 0.000337113 -0.002442418 18 1 -0.000065639 -0.000028323 -0.000001252 19 1 -0.000284922 0.000047284 0.000368666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643757 RMS 0.000818972 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 = 0.000002067 at pt 14 Maximum DWI gradient std dev = 0.039049979 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53844 # 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 -3.059827 0.273183 -0.578251 2 6 0 -2.187058 1.199390 -0.125637 3 6 0 -0.939144 0.824621 0.542457 4 6 0 -0.633986 -0.607964 0.673863 5 6 0 -1.615769 -1.556434 0.139554 6 6 0 -2.765686 -1.141835 -0.435982 7 1 0 0.817573 1.602390 1.536452 8 1 0 -3.995553 0.549834 -1.059245 9 1 0 -2.384745 2.266842 -0.231814 10 6 0 -0.050931 1.782222 0.915080 11 6 0 0.553083 -1.053355 1.167724 12 1 0 -1.384690 -2.615466 0.249122 13 1 0 -3.504877 -1.849180 -0.811992 14 1 0 0.815449 -2.102864 1.191576 15 8 0 1.447726 1.182123 -0.573485 16 8 0 3.211457 -0.660857 -0.152424 17 16 0 1.956492 -0.162529 -0.605003 18 1 0 1.199969 -0.460098 1.804145 19 1 0 -0.180226 2.827702 0.663943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350720 0.000000 3 C 2.461171 1.464271 0.000000 4 C 2.868608 2.513516 1.470609 0.000000 5 C 2.438862 2.826883 2.507903 1.465939 0.000000 6 C 1.452252 2.431555 2.856667 2.461893 1.351090 7 H 4.612264 3.457275 2.163100 2.781501 4.225002 8 H 1.087876 2.136399 3.461588 3.955286 3.396595 9 H 2.133173 1.090782 2.183863 3.485673 3.917484 10 C 3.682483 2.446593 1.358223 2.472069 3.767861 11 C 4.226256 3.775713 2.478808 1.360663 2.452374 12 H 3.440192 3.916295 3.481200 2.184954 1.089472 13 H 2.181085 3.391388 3.945469 3.462715 2.135385 14 H 4.878079 4.653491 3.474208 2.145603 2.704839 15 O 4.598285 3.662310 2.659000 3.015595 4.170506 16 O 6.354743 5.710096 4.462846 3.933571 4.918274 17 S 5.035277 4.387895 3.267390 2.923095 3.906198 18 H 4.935522 4.236734 2.796098 2.159351 3.449811 19 H 4.044837 2.702260 2.145472 3.465516 4.642889 6 7 8 9 10 6 C 0.000000 7 H 4.925546 0.000000 8 H 2.182378 5.568814 0.000000 9 H 3.435968 3.717943 2.495488 0.000000 10 C 4.212525 1.082932 4.580041 2.645167 0.000000 11 C 3.686994 2.694234 5.312221 4.649004 2.910181 12 H 2.132629 4.929248 4.306687 5.006829 4.643497 13 H 1.090011 6.009334 2.461131 4.304990 5.300905 14 H 4.049327 3.721270 5.937065 5.600144 3.990107 15 O 4.813785 2.241774 5.501366 3.997648 2.195886 16 O 6.003165 3.702063 7.364040 6.316265 4.213238 17 S 4.825617 2.999651 6.011708 4.988733 3.181581 18 H 4.605362 2.114649 6.017675 4.942824 2.717202 19 H 4.863297 1.805066 4.766002 2.444759 1.082966 11 12 13 14 15 11 C 0.000000 12 H 2.653108 0.000000 13 H 4.584719 2.491656 0.000000 14 H 1.082070 2.447773 4.769052 0.000000 15 O 2.971456 4.808424 5.811536 3.782373 0.000000 16 O 2.993960 5.010619 6.852465 3.102672 2.585462 17 S 2.430162 4.232012 5.719632 2.880030 1.438028 18 H 1.084181 3.707314 5.559613 1.794931 2.900240 19 H 3.981725 5.590249 5.924939 5.057692 2.624764 16 17 18 19 16 O 0.000000 17 S 1.424112 0.000000 18 H 2.813281 2.542610 0.000000 19 H 4.933560 3.888093 3.743611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685436 0.6822966 0.5873726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1904933174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470386687766E-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 -0.000154303 -0.000113710 -0.000238636 2 6 -0.000471605 0.000048065 0.000109959 3 6 -0.000627472 0.000191233 0.000556060 4 6 -0.000397017 0.000034148 0.000456256 5 6 -0.000058578 -0.000075306 -0.000106679 6 6 -0.000030754 -0.000112544 -0.000254427 7 1 -0.000128758 0.000088777 -0.000041934 8 1 0.000001295 -0.000022821 -0.000050490 9 1 -0.000051406 0.000000180 -0.000003784 10 6 -0.002115077 0.000856379 0.002419267 11 6 -0.001455243 -0.000391146 0.002442093 12 1 0.000003057 -0.000006195 -0.000027140 13 1 0.000009138 -0.000008890 -0.000040701 14 1 -0.000151981 -0.000034714 0.000272725 15 8 0.002432402 0.000010873 -0.002716656 16 8 0.000339481 -0.000963436 -0.000237199 17 16 0.003258299 0.000467169 -0.002988582 18 1 -0.000072255 -0.000012417 0.000022585 19 1 -0.000329221 0.000044355 0.000427283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258299 RMS 0.000986089 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021772721 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80768 # 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 -3.060715 0.272838 -0.579708 2 6 0 -2.190547 1.199483 -0.125053 3 6 0 -0.942319 0.826723 0.546261 4 6 0 -0.635609 -0.608202 0.677138 5 6 0 -1.616548 -1.556872 0.138682 6 6 0 -2.765576 -1.142875 -0.437555 7 1 0 0.814188 1.606046 1.534934 8 1 0 -3.995642 0.548197 -1.063115 9 1 0 -2.388702 2.266829 -0.231706 10 6 0 -0.065104 1.786668 0.929797 11 6 0 0.543106 -1.055458 1.182656 12 1 0 -1.384362 -2.615816 0.247224 13 1 0 -3.504058 -1.850002 -0.815232 14 1 0 0.805070 -2.104819 1.210311 15 8 0 1.459204 1.181591 -0.585956 16 8 0 3.213141 -0.665579 -0.153533 17 16 0 1.963994 -0.161070 -0.611978 18 1 0 1.197523 -0.457721 1.806377 19 1 0 -0.203244 2.834039 0.692413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350028 0.000000 3 C 2.462153 1.465499 0.000000 4 C 2.870023 2.515764 1.473163 0.000000 5 C 2.439169 2.827813 2.510425 1.467021 0.000000 6 C 1.453120 2.432069 2.858580 2.462758 1.350448 7 H 4.611294 3.456774 2.161050 2.782198 4.226352 8 H 1.087930 2.136001 3.462723 3.956710 3.396427 9 H 2.132769 1.090810 2.184299 3.487855 3.918431 10 C 3.680213 2.444382 1.355765 2.474817 3.769895 11 C 4.225852 3.777264 2.480744 1.358292 2.450593 12 H 3.440684 3.917274 3.483662 2.185399 1.089520 13 H 2.181393 3.391315 3.947281 3.463702 2.135081 14 H 4.878700 4.655677 3.476819 2.144689 2.704231 15 O 4.610373 3.678782 2.678649 3.031008 4.181451 16 O 6.357950 5.716565 4.470406 3.937790 4.919928 17 S 5.043512 4.398683 3.280840 2.935930 3.915614 18 H 4.935555 4.237424 2.795820 2.158286 3.450846 19 H 4.042670 2.699888 2.144041 3.469323 4.645875 6 7 8 9 10 6 C 0.000000 7 H 4.925647 0.000000 8 H 2.182684 5.568067 0.000000 9 H 3.436639 3.717010 2.495434 0.000000 10 C 4.212414 1.082576 4.577623 2.641733 0.000000 11 C 3.685120 2.698368 5.311820 4.651184 2.917454 12 H 2.132190 4.931120 4.306594 5.007824 4.646312 13 H 1.089965 6.009559 2.460581 4.304976 5.300651 14 H 4.048495 3.725049 5.937490 5.602758 3.997445 15 O 4.824307 2.257074 5.512188 4.013679 2.233191 16 O 6.004461 3.710280 7.366624 6.323431 4.234857 17 S 4.833549 3.008985 6.018624 4.998526 3.207490 18 H 4.605521 2.116545 6.017874 4.943477 2.720276 19 H 4.863972 1.803601 4.763322 2.439662 1.082784 11 12 13 14 15 11 C 0.000000 12 H 2.650450 0.000000 13 H 4.582837 2.491666 0.000000 14 H 1.081919 2.445866 4.768263 0.000000 15 O 2.995264 4.816675 5.820403 3.801967 0.000000 16 O 3.011062 5.010096 6.852844 3.119341 2.583664 17 S 2.457552 4.239751 5.726551 2.905512 1.434652 18 H 1.083780 3.708701 5.560229 1.795062 2.911885 19 H 3.990685 5.594118 5.925252 5.067271 2.669934 16 17 18 19 16 O 0.000000 17 S 1.423050 0.000000 18 H 2.819073 2.554197 0.000000 19 H 4.963330 3.920336 3.746832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542289 0.6791881 0.5857276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948369104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523974521400E-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 -0.000182617 -0.000132399 -0.000271144 2 6 -0.000571261 0.000025250 0.000166876 3 6 -0.000703593 0.000221095 0.000642338 4 6 -0.000441940 0.000057107 0.000535306 5 6 -0.000077823 -0.000057302 -0.000108137 6 6 -0.000016638 -0.000134858 -0.000314131 7 1 -0.000127662 0.000085481 -0.000015254 8 1 0.000001250 -0.000025642 -0.000057813 9 1 -0.000061529 -0.000001774 0.000004209 10 6 -0.002242299 0.000824230 0.002521703 11 6 -0.001584990 -0.000300655 0.002594479 12 1 0.000005839 -0.000003609 -0.000028526 13 1 0.000014976 -0.000012136 -0.000051929 14 1 -0.000165589 -0.000025752 0.000297714 15 8 0.002579137 0.000055354 -0.002874486 16 8 0.000383759 -0.001149304 -0.000266809 17 16 0.003611726 0.000539724 -0.003265356 18 1 -0.000079380 0.000001473 0.000045762 19 1 -0.000341366 0.000033716 0.000445199 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611726 RMS 0.001062860 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015075761 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07694 # 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 -3.061743 0.272310 -0.581276 2 6 0 -2.194323 1.199482 -0.124112 3 6 0 -0.945966 0.828652 0.550276 4 6 0 -0.637640 -0.608175 0.680595 5 6 0 -1.617305 -1.557175 0.137913 6 6 0 -2.765432 -1.143916 -0.439420 7 1 0 0.809795 1.609700 1.534922 8 1 0 -3.995754 0.546443 -1.067251 9 1 0 -2.393157 2.266695 -0.231042 10 6 0 -0.078792 1.790716 0.944203 11 6 0 0.533263 -1.056889 1.197566 12 1 0 -1.383867 -2.615999 0.245345 13 1 0 -3.502863 -1.850996 -0.819102 14 1 0 0.794392 -2.106184 1.229745 15 8 0 1.470545 1.181430 -0.598310 16 8 0 3.214901 -0.670832 -0.154704 17 16 0 1.971823 -0.159613 -0.619112 18 1 0 1.194144 -0.455086 1.809782 19 1 0 -0.225895 2.839726 0.720570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349468 0.000000 3 C 2.463014 1.466529 0.000000 4 C 2.871210 2.517625 1.475303 0.000000 5 C 2.439396 2.828562 2.512551 1.467940 0.000000 6 C 1.453829 2.432508 2.860241 2.463524 1.349923 7 H 4.610391 3.456211 2.159226 2.782788 4.227475 8 H 1.087978 2.135679 3.463703 3.957908 3.396270 9 H 2.132426 1.090831 2.184671 3.489670 3.919191 10 C 3.678402 2.442606 1.353786 2.477192 3.771671 11 C 4.225531 3.778593 2.482411 1.356325 2.449100 12 H 3.441060 3.918064 3.485736 2.185784 1.089560 13 H 2.181645 3.391269 3.948852 3.464563 2.134839 14 H 4.879222 4.657550 3.479049 2.143901 2.703662 15 O 4.622599 3.695463 2.698745 3.046757 4.192469 16 O 6.361426 5.723523 4.478646 3.942553 4.921528 17 S 5.052206 4.410095 3.295092 2.949533 3.925316 18 H 4.935468 4.237836 2.795427 2.157298 3.451665 19 H 4.040849 2.697887 2.142877 3.472629 4.648467 6 7 8 9 10 6 C 0.000000 7 H 4.925715 0.000000 8 H 2.182928 5.567325 0.000000 9 H 3.437190 3.716069 2.495361 0.000000 10 C 4.212423 1.082267 4.575669 2.638947 0.000000 11 C 3.683569 2.702031 5.311502 4.653070 2.923637 12 H 2.131819 4.932716 4.306494 5.008623 4.648737 13 H 1.089920 6.009731 2.460128 4.304955 5.300526 14 H 4.047767 3.728426 5.937854 5.605036 4.003725 15 O 4.834871 2.273914 5.523000 4.029997 2.269586 16 O 6.005769 3.720242 7.369399 6.331288 4.256199 17 S 4.841769 3.020040 6.025887 5.009054 3.233073 18 H 4.605610 2.118163 6.017925 4.943863 2.722723 19 H 4.864589 1.802439 4.761017 2.435355 1.082623 11 12 13 14 15 11 C 0.000000 12 H 2.648195 0.000000 13 H 4.581252 2.491670 0.000000 14 H 1.081778 2.444129 4.767525 0.000000 15 O 3.018896 4.824923 5.829163 3.821959 0.000000 16 O 3.028012 5.009230 6.852924 3.136208 2.582719 17 S 2.484930 4.247561 5.733495 2.931511 1.431820 18 H 1.083392 3.709872 5.560708 1.795095 2.924635 19 H 3.998431 5.597470 5.925536 5.075654 2.714277 16 17 18 19 16 O 0.000000 17 S 1.422063 0.000000 18 H 2.826519 2.567414 0.000000 19 H 4.992915 3.952310 3.749491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401079 0.6759861 0.5840442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3965058506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579523090573E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203850 -0.000150663 -0.000288906 2 6 -0.000641461 0.000003916 0.000223424 3 6 -0.000762664 0.000226621 0.000694449 4 6 -0.000483316 0.000084709 0.000587847 5 6 -0.000085992 -0.000035685 -0.000097156 6 6 0.000000820 -0.000146760 -0.000365342 7 1 -0.000126711 0.000078809 0.000011097 8 1 0.000000827 -0.000027440 -0.000061461 9 1 -0.000069624 -0.000003598 0.000013351 10 6 -0.002223034 0.000747836 0.002478148 11 6 -0.001606263 -0.000183058 0.002592931 12 1 0.000008410 -0.000000860 -0.000027824 13 1 0.000021172 -0.000014654 -0.000061654 14 1 -0.000168410 -0.000014259 0.000304130 15 8 0.002585993 0.000102878 -0.002864200 16 8 0.000397584 -0.001277809 -0.000286387 17 16 0.003773695 0.000574567 -0.003351214 18 1 -0.000085399 0.000013421 0.000064431 19 1 -0.000331775 0.000022028 0.000434335 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773695 RMS 0.001080191 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011754515 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34621 # 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 -3.062910 0.271613 -0.582940 2 6 0 -2.198419 1.199395 -0.122811 3 6 0 -0.950083 0.830448 0.554525 4 6 0 -0.640066 -0.607904 0.684282 5 6 0 -1.618042 -1.557358 0.137253 6 6 0 -2.765215 -1.144972 -0.441593 7 1 0 0.804484 1.613234 1.536326 8 1 0 -3.995916 0.544557 -1.071598 9 1 0 -2.398166 2.266451 -0.229755 10 6 0 -0.092048 1.794374 0.958273 11 6 0 0.523555 -1.057637 1.212375 12 1 0 -1.383213 -2.616025 0.243526 13 1 0 -3.501250 -1.852159 -0.823654 14 1 0 0.783621 -2.106895 1.249558 15 8 0 1.481814 1.181565 -0.610520 16 8 0 3.216698 -0.676603 -0.155955 17 16 0 1.979956 -0.158139 -0.626371 18 1 0 1.189946 -0.452086 1.814186 19 1 0 -0.247883 2.844734 0.747997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349015 0.000000 3 C 2.463769 1.467395 0.000000 4 C 2.872207 2.519166 1.477093 0.000000 5 C 2.439560 2.829162 2.514339 1.468721 0.000000 6 C 1.454412 2.432886 2.861684 2.464203 1.349493 7 H 4.609552 3.455637 2.157590 2.783192 4.228320 8 H 1.088019 2.135416 3.464550 3.958915 3.396123 9 H 2.132135 1.090845 2.184981 3.491174 3.919796 10 C 3.676977 2.441218 1.352180 2.479180 3.773174 11 C 4.225256 3.779691 2.483796 1.354679 2.447866 12 H 3.441349 3.918698 3.487477 2.186111 1.089594 13 H 2.181856 3.391243 3.950216 3.465316 2.134648 14 H 4.879667 4.659132 3.480917 2.143221 2.703183 15 O 4.635006 3.712451 2.719326 3.062856 4.203566 16 O 6.365132 5.730965 4.487544 3.947828 4.923049 17 S 5.061330 4.422137 3.310128 2.963885 3.935292 18 H 4.935255 4.237968 2.794882 2.156365 3.452323 19 H 4.039396 2.696301 2.141930 3.475425 4.650673 6 7 8 9 10 6 C 0.000000 7 H 4.925710 0.000000 8 H 2.183126 5.566613 0.000000 9 H 3.437646 3.715199 2.495281 0.000000 10 C 4.212506 1.082001 4.574124 2.636750 0.000000 11 C 3.682288 2.705073 5.311231 4.654649 2.928737 12 H 2.131505 4.933962 4.306396 5.009261 4.650762 13 H 1.089877 6.009809 2.459759 4.304934 5.300484 14 H 4.047163 3.731223 5.938176 5.606986 4.008932 15 O 4.845468 2.292174 5.533886 4.046752 2.305144 16 O 6.007016 3.731748 7.372342 6.339851 4.277269 17 S 4.850219 3.032615 6.033494 5.020348 3.258313 18 H 4.605641 2.119277 6.017825 4.943955 2.724459 19 H 4.865166 1.801535 4.759148 2.431898 1.082477 11 12 13 14 15 11 C 0.000000 12 H 2.646319 0.000000 13 H 4.579927 2.491675 0.000000 14 H 1.081646 2.442638 4.766888 0.000000 15 O 3.042241 4.833162 5.837793 3.842048 0.000000 16 O 3.044755 5.008006 6.852633 3.152946 2.582487 17 S 2.512207 4.255447 5.740404 2.957698 1.429406 18 H 1.083026 3.710896 5.561091 1.795076 2.938231 19 H 4.004905 5.600299 5.925815 5.082734 2.757454 16 17 18 19 16 O 0.000000 17 S 1.421136 0.000000 18 H 2.835416 2.582022 0.000000 19 H 5.021978 3.983641 3.751417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262333 0.6727023 0.5823264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975607308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634511889274E-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 -0.000217910 -0.000165215 -0.000294585 2 6 -0.000689261 -0.000013955 0.000273494 3 6 -0.000803903 0.000220063 0.000722223 4 6 -0.000516572 0.000110291 0.000621999 5 6 -0.000087639 -0.000015531 -0.000079530 6 6 0.000021484 -0.000152365 -0.000406793 7 1 -0.000124489 0.000070087 0.000034117 8 1 0.000000095 -0.000028505 -0.000062171 9 1 -0.000075963 -0.000005145 0.000022511 10 6 -0.002122168 0.000654345 0.002347877 11 6 -0.001559677 -0.000062757 0.002492107 12 1 0.000010524 0.000001621 -0.000025688 13 1 0.000027271 -0.000016361 -0.000069685 14 1 -0.000163080 -0.000002421 0.000296538 15 8 0.002515007 0.000141991 -0.002749773 16 8 0.000388352 -0.001355769 -0.000299081 17 16 0.003796023 0.000583885 -0.003306081 18 1 -0.000089131 0.000023594 0.000077711 19 1 -0.000308963 0.000012145 0.000404811 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796023 RMS 0.001059480 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= -0.0000085689 Current lowest Hessian eigenvalue = 0.0000446063 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009891301 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61548 # 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 -3.064209 0.270760 -0.584687 2 6 0 -2.202862 1.199234 -0.121152 3 6 0 -0.954667 0.832144 0.559026 4 6 0 -0.642877 -0.607410 0.688235 5 6 0 -1.618763 -1.557437 0.136708 6 6 0 -2.764891 -1.146054 -0.444090 7 1 0 0.798344 1.616581 1.539039 8 1 0 -3.996152 0.542524 -1.076105 9 1 0 -2.403777 2.266109 -0.227797 10 6 0 -0.104921 1.797673 0.971981 11 6 0 0.513995 -1.057717 1.227008 12 1 0 -1.382407 -2.615910 0.241806 13 1 0 -3.499181 -1.853485 -0.828928 14 1 0 0.772942 -2.106924 1.269443 15 8 0 1.493080 1.181942 -0.622558 16 8 0 3.218499 -0.682872 -0.157295 17 16 0 1.988361 -0.156643 -0.633722 18 1 0 1.185033 -0.448658 1.819431 19 1 0 -0.269005 2.849093 0.774358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348647 0.000000 3 C 2.464427 1.468123 0.000000 4 C 2.873041 2.520441 1.478589 0.000000 5 C 2.439678 2.829646 2.515844 1.469383 0.000000 6 C 1.454895 2.433217 2.862939 2.464801 1.349137 7 H 4.608770 3.455090 2.156111 2.783365 4.228868 8 H 1.088055 2.135203 3.465279 3.959760 3.395987 9 H 2.131891 1.090854 2.185238 3.492420 3.920282 10 C 3.675876 2.440169 1.350869 2.480793 3.774408 11 C 4.225001 3.780565 2.484903 1.353294 2.446861 12 H 3.441571 3.919210 3.488935 2.186384 1.089621 13 H 2.182034 3.391236 3.951401 3.465972 2.134495 14 H 4.880052 4.660455 3.482448 2.142635 2.702827 15 O 4.647642 3.729838 2.740432 3.079330 4.214766 16 O 6.369027 5.738883 4.497078 3.953586 4.924470 17 S 5.070852 4.434803 3.325923 2.978956 3.945521 18 H 4.934917 4.237835 2.794171 2.155472 3.452857 19 H 4.038313 2.695139 2.141164 3.477731 4.652520 6 7 8 9 10 6 C 0.000000 7 H 4.925606 0.000000 8 H 2.183287 5.565947 0.000000 9 H 3.438029 3.714454 2.495201 0.000000 10 C 4.212627 1.081775 4.572934 2.635078 0.000000 11 C 3.681232 2.707413 5.310981 4.655928 2.932805 12 H 2.131241 4.934822 4.306304 5.009774 4.652402 13 H 1.089835 6.009771 2.459458 4.304919 5.300493 14 H 4.046693 3.733339 5.938469 5.608626 4.013104 15 O 4.856103 2.311725 5.544928 4.064081 2.339934 16 O 6.008141 3.744621 7.375432 6.349130 4.298080 17 S 4.858838 3.046532 6.041435 5.032433 3.283210 18 H 4.605626 2.119755 6.017578 4.943750 2.725465 19 H 4.865723 1.800848 4.757741 2.429287 1.082341 11 12 13 14 15 11 C 0.000000 12 H 2.644793 0.000000 13 H 4.578832 2.491685 0.000000 14 H 1.081522 2.441441 4.766385 0.000000 15 O 3.065220 4.841408 5.846288 3.861982 0.000000 16 O 3.061232 5.006422 6.851909 3.169268 2.582842 17 S 2.539292 4.263406 5.747217 2.983769 1.427318 18 H 1.082686 3.711823 5.561404 1.795035 2.952467 19 H 4.010130 5.602636 5.926112 5.088503 2.799234 16 17 18 19 16 O 0.000000 17 S 1.420260 0.000000 18 H 2.845573 2.597801 0.000000 19 H 5.050290 4.014080 3.752541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126372 0.6693488 0.5805765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994450568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687412648733E-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 -0.000225437 -0.000175153 -0.000290862 2 6 -0.000719233 -0.000028025 0.000314438 3 6 -0.000828268 0.000207956 0.000732130 4 6 -0.000540028 0.000130982 0.000641718 5 6 -0.000085566 0.000001113 -0.000059025 6 6 0.000043751 -0.000153927 -0.000437757 7 1 -0.000120793 0.000060789 0.000052374 8 1 -0.000000794 -0.000029014 -0.000060728 9 1 -0.000080688 -0.000006428 0.000030885 10 6 -0.001980455 0.000560980 0.002170588 11 6 -0.001472543 0.000045650 0.002331683 12 1 0.000012105 0.000003666 -0.000022689 13 1 0.000032929 -0.000017261 -0.000075859 14 1 -0.000152251 0.000008233 0.000279303 15 8 0.002404672 0.000170910 -0.002575133 16 8 0.000363529 -0.001391050 -0.000306464 17 16 0.003719191 0.000573397 -0.003175655 18 1 -0.000090411 0.000031828 0.000085978 19 1 -0.000279709 0.000005353 0.000365077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719191 RMS 0.001015432 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008548350 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88475 # 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 -3.065635 0.269759 -0.586502 2 6 0 -2.207666 1.199006 -0.119136 3 6 0 -0.959709 0.833769 0.563791 4 6 0 -0.646058 -0.606714 0.692477 5 6 0 -1.619469 -1.557428 0.136287 6 6 0 -2.764434 -1.147170 -0.446911 7 1 0 0.791459 1.619723 1.542928 8 1 0 -3.996478 0.540334 -1.080723 9 1 0 -2.410023 2.265676 -0.225141 10 6 0 -0.117463 1.800663 0.985302 11 6 0 0.504601 -1.057162 1.241394 12 1 0 -1.381460 -2.615669 0.240217 13 1 0 -3.496629 -1.854966 -0.834944 14 1 0 0.762512 -2.106276 1.289119 15 8 0 1.504416 1.182525 -0.634396 16 8 0 3.220278 -0.689607 -0.158733 17 16 0 1.997004 -0.155129 -0.641136 18 1 0 1.179503 -0.444784 1.825379 19 1 0 -0.289159 2.852874 0.799412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348348 0.000000 3 C 2.464997 1.468736 0.000000 4 C 2.873734 2.521499 1.479841 0.000000 5 C 2.439761 2.830043 2.517114 1.469943 0.000000 6 C 1.455300 2.433510 2.864031 2.465323 1.348843 7 H 4.608042 3.454593 2.154767 2.783298 4.229125 8 H 1.088087 2.135029 3.465906 3.960464 3.395864 9 H 2.131688 1.090858 2.185448 3.493454 3.920680 10 C 3.675045 2.439410 1.349789 2.482060 3.775396 11 C 4.224750 3.781233 2.485753 1.352120 2.446058 12 H 3.441745 3.919630 3.490158 2.186609 1.089645 13 H 2.182186 3.391247 3.952433 3.466541 2.134374 14 H 4.880390 4.661548 3.483678 2.142134 2.702607 15 O 4.660558 3.747708 2.762099 3.096208 4.226103 16 O 6.373075 5.747261 4.507217 3.959796 4.925779 17 S 5.080732 4.448080 3.342442 2.994700 3.955971 18 H 4.934465 4.237464 2.793301 2.154614 3.453295 19 H 4.037580 2.694378 2.140546 3.479591 4.654053 6 7 8 9 10 6 C 0.000000 7 H 4.925397 0.000000 8 H 2.183419 5.565337 0.000000 9 H 3.438359 3.713868 2.495129 0.000000 10 C 4.212767 1.081585 4.572051 2.633864 0.000000 11 C 3.680362 2.709045 5.310737 4.656931 2.935933 12 H 2.131021 4.935300 4.306223 5.010193 4.653690 13 H 1.089795 6.009613 2.459210 4.304912 5.300536 14 H 4.046360 3.734746 5.938744 5.609985 4.016321 15 O 4.866797 2.332422 5.556208 4.082099 2.374027 16 O 6.009093 3.758700 7.378645 6.359120 4.318655 17 S 4.867563 3.061630 6.049689 5.045319 3.307777 18 H 4.605571 2.119563 6.017198 4.943271 2.725781 19 H 4.866277 1.800337 4.756780 2.427462 1.082212 11 12 13 14 15 11 C 0.000000 12 H 2.643582 0.000000 13 H 4.577938 2.491703 0.000000 14 H 1.081405 2.440551 4.766034 0.000000 15 O 3.087785 4.849691 5.854658 3.881565 0.000000 16 O 3.077394 5.004485 6.850706 3.184940 2.583664 17 S 2.566096 4.271424 5.753870 3.009457 1.425485 18 H 1.082376 3.712682 5.561667 1.794996 2.967187 19 H 4.014197 5.604532 5.926443 5.093034 2.839504 16 17 18 19 16 O 0.000000 17 S 1.419429 0.000000 18 H 2.856817 2.614556 0.000000 19 H 5.077732 4.043489 3.752882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993363 0.6659378 0.5787953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2031201131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737369764187E-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 -0.000227440 -0.000180670 -0.000280199 2 6 -0.000734696 -0.000038818 0.000345484 3 6 -0.000837361 0.000193811 0.000728492 4 6 -0.000553105 0.000146058 0.000648888 5 6 -0.000081452 0.000013929 -0.000038342 6 6 0.000065651 -0.000152678 -0.000457798 7 1 -0.000115877 0.000052121 0.000065450 8 1 -0.000001699 -0.000029078 -0.000057848 9 1 -0.000083901 -0.000007530 0.000037985 10 6 -0.001823449 0.000477564 0.001972861 11 6 -0.001363503 0.000134744 0.002140013 12 1 0.000013176 0.000005255 -0.000019301 13 1 0.000037886 -0.000017428 -0.000080048 14 1 -0.000138261 0.000016859 0.000256237 15 8 0.002278397 0.000190934 -0.002370161 16 8 0.000329368 -0.001391718 -0.000309378 17 16 0.003574643 0.000547041 -0.002993927 18 1 -0.000089534 0.000037953 0.000090060 19 1 -0.000248843 0.000001651 0.000321533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574643 RMS 0.000958123 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520973 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15402 # 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 -3.067183 0.268621 -0.588368 2 6 0 -2.212840 1.198718 -0.116771 3 6 0 -0.965192 0.835345 0.568821 4 6 0 -0.649588 -0.605833 0.697010 5 6 0 -1.620159 -1.557344 0.135991 6 6 0 -2.763826 -1.148324 -0.450049 7 1 0 0.783913 1.622689 1.547841 8 1 0 -3.996907 0.537979 -1.085414 9 1 0 -2.416923 2.265157 -0.221782 10 6 0 -0.129726 1.803405 0.998213 11 6 0 0.495390 -1.056023 1.255469 12 1 0 -1.380380 -2.615317 0.238780 13 1 0 -3.493584 -1.856590 -0.841692 14 1 0 0.752452 -2.104986 1.308348 15 8 0 1.515888 1.183290 -0.646007 16 8 0 3.222012 -0.696773 -0.160273 17 16 0 2.005845 -0.153611 -0.648585 18 1 0 1.173448 -0.440484 1.831907 19 1 0 -0.308340 2.856173 0.823014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348105 0.000000 3 C 2.465488 1.469252 0.000000 4 C 2.874305 2.522380 1.480889 0.000000 5 C 2.439820 2.830378 2.518191 1.470415 0.000000 6 C 1.455642 2.433777 2.864983 2.465774 1.348597 7 H 4.607367 3.454159 2.153545 2.783011 4.229124 8 H 1.088115 2.134887 3.466442 3.961045 3.395753 9 H 2.131520 1.090857 2.185621 3.494315 3.921014 10 C 3.674432 2.438892 1.348896 2.483024 3.776168 11 C 4.224493 3.781721 2.486375 1.351120 2.445424 12 H 3.441886 3.919984 3.491186 2.186792 1.089664 13 H 2.182318 3.391272 3.953332 3.467032 2.134276 14 H 4.880692 4.662444 3.484644 2.141708 2.702520 15 O 4.673808 3.766130 2.784354 3.113510 4.237615 16 O 6.377242 5.756074 4.517924 3.966421 4.926964 17 S 5.090925 4.461941 3.359639 3.011056 3.966602 18 H 4.933914 4.236894 2.792293 2.153785 3.453656 19 H 4.037157 2.693970 2.140050 3.481065 4.655320 6 7 8 9 10 6 C 0.000000 7 H 4.925092 0.000000 8 H 2.183529 5.564788 0.000000 9 H 3.438648 3.713446 2.495065 0.000000 10 C 4.212915 1.081428 4.571421 2.633035 0.000000 11 C 3.679647 2.710023 5.310490 4.657690 2.938244 12 H 2.130839 4.935434 4.306156 5.010546 4.654673 13 H 1.089757 6.009345 2.459003 4.304914 5.300599 14 H 4.046155 3.735493 5.939004 5.611095 4.018699 15 O 4.877579 2.354109 5.567801 4.100903 2.407498 16 O 6.009835 3.773842 7.381957 6.369804 4.339023 17 S 4.876334 3.077767 6.058230 5.059000 3.332044 18 H 4.605484 2.118752 6.016703 4.942559 2.725499 19 H 4.866837 1.799965 4.756222 2.426319 1.082090 11 12 13 14 15 11 C 0.000000 12 H 2.642645 0.000000 13 H 4.577216 2.491730 0.000000 14 H 1.081295 2.439957 4.765836 0.000000 15 O 3.109911 4.858048 5.862932 3.900653 0.000000 16 O 3.093194 5.002206 6.848995 3.199787 2.584846 17 S 2.592536 4.279478 5.760308 3.034542 1.423857 18 H 1.082096 3.713488 5.561895 1.794970 2.982274 19 H 4.017248 5.606051 5.926817 5.096462 2.878258 16 17 18 19 16 O 0.000000 17 S 1.418638 0.000000 18 H 2.868986 2.632113 0.000000 19 H 5.104279 4.071837 3.752533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863365 0.6624815 0.5769830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8091926137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783976060876E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225144 -0.000182381 -0.000264635 2 6 -0.000738268 -0.000047102 0.000366810 3 6 -0.000833133 0.000179495 0.000714277 4 6 -0.000555919 0.000155897 0.000644564 5 6 -0.000076134 0.000023427 -0.000019441 6 6 0.000085392 -0.000149399 -0.000466964 7 1 -0.000110180 0.000044815 0.000073656 8 1 -0.000002520 -0.000028789 -0.000054095 9 1 -0.000085713 -0.000008539 0.000043561 10 6 -0.001666729 0.000408497 0.001772308 11 6 -0.001245326 0.000202181 0.001936935 12 1 0.000013823 0.000006441 -0.000015894 13 1 0.000041942 -0.000016981 -0.000082168 14 1 -0.000122969 0.000023170 0.000230417 15 8 0.002149746 0.000204031 -0.002154892 16 8 0.000290622 -0.001365588 -0.000308396 17 16 0.003386843 0.000508456 -0.002785557 18 1 -0.000086906 0.000041986 0.000090929 19 1 -0.000219429 0.000000383 0.000278586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386843 RMS 0.000894412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716925 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42330 # 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 -3.068845 0.267353 -0.590267 2 6 0 -2.218381 1.198373 -0.114068 3 6 0 -0.971091 0.836890 0.574107 4 6 0 -0.653437 -0.604784 0.701820 5 6 0 -1.620830 -1.557195 0.135819 6 6 0 -2.763058 -1.149518 -0.453480 7 1 0 0.775783 1.625539 1.553617 8 1 0 -3.997445 0.535458 -1.090139 9 1 0 -2.424479 2.264552 -0.217734 10 6 0 -0.141767 1.805969 1.010702 11 6 0 0.486382 -1.054365 1.269180 12 1 0 -1.379176 -2.614865 0.237508 13 1 0 -3.490053 -1.858345 -0.849126 14 1 0 0.742847 -2.103110 1.326944 15 8 0 1.527564 1.184220 -0.657365 16 8 0 3.223681 -0.704326 -0.161914 17 16 0 2.014841 -0.152108 -0.656044 18 1 0 1.166956 -0.435801 1.838908 19 1 0 -0.326615 2.859099 0.845115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347906 0.000000 3 C 2.465910 1.469689 0.000000 4 C 2.874771 2.523113 1.481770 0.000000 5 C 2.439861 2.830665 2.519108 1.470814 0.000000 6 C 1.455932 2.434022 2.865815 2.466162 1.348391 7 H 4.606742 3.453790 2.152435 2.782548 4.228913 8 H 1.088141 2.134769 3.466900 3.961523 3.395655 9 H 2.131382 1.090853 2.185764 3.495033 3.921301 10 C 3.673994 2.438567 1.348150 2.483737 3.776761 11 C 4.224231 3.782056 2.486806 1.350263 2.444932 12 H 3.442002 3.920287 3.492055 2.186940 1.089680 13 H 2.182433 3.391310 3.954119 3.467454 2.134198 14 H 4.880962 4.663172 3.485391 2.141347 2.702549 15 O 4.687442 3.785165 2.807211 3.131243 4.249339 16 O 6.381499 5.765292 4.529149 3.973411 4.928014 17 S 5.101386 4.476350 3.377452 3.027941 3.977364 18 H 4.933287 4.236171 2.791184 2.152987 3.453953 19 H 4.036991 2.693849 2.139655 3.482217 4.656366 6 7 8 9 10 6 C 0.000000 7 H 4.924711 0.000000 8 H 2.183619 5.564300 0.000000 9 H 3.438907 3.713179 2.495010 0.000000 10 C 4.213063 1.081299 4.570994 2.632514 0.000000 11 C 3.679059 2.710451 5.310239 4.658244 2.939880 12 H 2.130689 4.935283 4.306103 5.010849 4.655404 13 H 1.089722 6.008992 2.458826 4.304925 5.300677 14 H 4.046062 3.735678 5.939251 5.611992 4.020379 15 O 4.888490 2.376631 5.579777 4.120562 2.440427 16 O 6.010346 3.789924 7.385346 6.381149 4.359226 17 S 4.885098 3.094818 6.067024 5.073453 3.356050 18 H 4.605371 2.117435 6.016120 4.941668 2.724741 19 H 4.867403 1.799701 4.755997 2.425731 1.081975 11 12 13 14 15 11 C 0.000000 12 H 2.641934 0.000000 13 H 4.576641 2.491767 0.000000 14 H 1.081192 2.439619 4.765777 0.000000 15 O 3.131596 4.866516 5.871154 3.919158 0.000000 16 O 3.108595 4.999599 6.846769 3.213695 2.586289 17 S 2.618538 4.287535 5.766488 3.058860 1.422397 18 H 1.081846 3.714241 5.562094 1.794964 2.997646 19 H 4.019452 5.607259 5.927231 5.098963 2.915586 16 17 18 19 16 O 0.000000 17 S 1.417887 0.000000 18 H 2.881929 2.650317 0.000000 19 H 5.129981 4.099178 3.751632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736373 0.6589920 0.5751393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4180136422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827115400114E-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 -0.000219839 -0.000181062 -0.000245728 2 6 -0.000732166 -0.000053562 0.000378997 3 6 -0.000817766 0.000165973 0.000691687 4 6 -0.000549168 0.000161361 0.000629807 5 6 -0.000069937 0.000030365 -0.000003692 6 6 0.000101665 -0.000144632 -0.000465749 7 1 -0.000104137 0.000039145 0.000077748 8 1 -0.000003223 -0.000028223 -0.000049871 9 1 -0.000086253 -0.000009514 0.000047531 10 6 -0.001519159 0.000354384 0.001580227 11 6 -0.001126530 0.000249008 0.001735818 12 1 0.000014168 0.000007306 -0.000012759 13 1 0.000044977 -0.000016064 -0.000082263 14 1 -0.000107732 0.000027288 0.000204130 15 8 0.002025908 0.000211954 -0.001942399 16 8 0.000250660 -0.001319938 -0.000304011 17 16 0.003174674 0.000461393 -0.002567882 18 1 -0.000083052 0.000044119 0.000089481 19 1 -0.000193091 0.000000697 0.000238928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174674 RMS 0.000828898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100847 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 = 2.69258 # 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 -3.070618 0.265963 -0.592178 2 6 0 -2.224281 1.197970 -0.111047 3 6 0 -0.977376 0.838420 0.579627 4 6 0 -0.657565 -0.603582 0.706876 5 6 0 -1.621477 -1.556989 0.135761 6 6 0 -2.762132 -1.150750 -0.457168 7 1 0 0.767137 1.628354 1.560099 8 1 0 -3.998100 0.532771 -1.094864 9 1 0 -2.432675 2.263858 -0.213037 10 6 0 -0.153644 1.808425 1.022772 11 6 0 0.477592 -1.052255 1.282488 12 1 0 -1.377847 -2.614321 0.236396 13 1 0 -3.486062 -1.860218 -0.857167 14 1 0 0.733744 -2.100719 1.344772 15 8 0 1.539501 1.185306 -0.668449 16 8 0 3.225271 -0.712220 -0.163652 17 16 0 2.023952 -0.150640 -0.663493 18 1 0 1.160108 -0.430796 1.846292 19 1 0 -0.344105 2.861755 0.865741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347744 0.000000 3 C 2.466273 1.470061 0.000000 4 C 2.875148 2.523725 1.482512 0.000000 5 C 2.439889 2.830916 2.519894 1.471150 0.000000 6 C 1.456182 2.434250 2.866548 2.466494 1.348217 7 H 4.606167 3.453483 2.151429 2.781961 4.228549 8 H 1.088165 2.134671 3.467293 3.961911 3.395567 9 H 2.131268 1.090846 2.185884 3.495636 3.921552 10 C 3.673689 2.438388 1.347524 2.484252 3.777213 11 C 4.223963 3.782270 2.487085 1.349525 2.444551 12 H 3.442098 3.920552 3.492793 2.187059 1.089694 13 H 2.182535 3.391357 3.954811 3.467818 2.134135 14 H 4.881202 4.663762 3.485960 2.141044 2.702669 15 O 4.701511 3.804854 2.830670 3.149403 4.261304 16 O 6.385820 5.774878 4.540836 3.980708 4.928920 17 S 5.112073 4.491261 3.395814 3.045259 3.988204 18 H 4.932611 4.235344 2.790015 2.152222 3.454192 19 H 4.037021 2.693948 2.139340 3.483110 4.657236 6 7 8 9 10 6 C 0.000000 7 H 4.924279 0.000000 8 H 2.183693 5.563867 0.000000 9 H 3.439140 3.713041 2.494962 0.000000 10 C 4.213211 1.081196 4.570724 2.632228 0.000000 11 C 3.678575 2.710455 5.309984 4.658632 2.940987 12 H 2.130567 4.934920 4.306062 5.011115 4.655936 13 H 1.089688 6.008578 2.458674 4.304942 5.300766 14 H 4.046057 3.735433 5.939482 5.612710 4.021511 15 O 4.899576 2.399847 5.592196 4.141118 2.472902 16 O 6.010612 3.806840 7.388792 6.393109 4.379306 17 S 4.893811 3.112679 6.076038 5.088638 3.379845 18 H 4.605239 2.115758 6.015477 4.940656 2.723645 19 H 4.867970 1.799520 4.756029 2.425566 1.081867 11 12 13 14 15 11 C 0.000000 12 H 2.641403 0.000000 13 H 4.576186 2.491811 0.000000 14 H 1.081097 2.439488 4.765831 0.000000 15 O 3.152854 4.875123 5.879380 3.937037 0.000000 16 O 3.123570 4.996671 6.844038 3.226604 2.587904 17 S 2.644047 4.295551 5.772384 3.082300 1.421080 18 H 1.081626 3.714937 5.562269 1.794979 3.013246 19 H 4.020987 5.608217 5.927675 5.100723 2.951642 16 17 18 19 16 O 0.000000 17 S 1.417174 0.000000 18 H 2.895509 2.669033 0.000000 19 H 5.154939 4.125624 3.750337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612343 0.6554802 0.5732640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297634830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866852731951E-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 -0.000212764 -0.000177494 -0.000224612 2 6 -0.000718286 -0.000058660 0.000382813 3 6 -0.000793577 0.000153679 0.000662552 4 6 -0.000534099 0.000163417 0.000606016 5 6 -0.000062915 0.000035441 0.000008091 6 6 0.000113714 -0.000138800 -0.000455163 7 1 -0.000098100 0.000035026 0.000078707 8 1 -0.000003827 -0.000027457 -0.000045430 9 1 -0.000085665 -0.000010475 0.000049926 10 6 -0.001385060 0.000313505 0.001403329 11 6 -0.001012573 0.000278242 0.001545123 12 1 0.000014340 0.000007931 -0.000010102 13 1 0.000046939 -0.000014836 -0.000080502 14 1 -0.000093416 0.000029579 0.000178930 15 8 0.001910074 0.000216018 -0.001740806 16 8 0.000211672 -0.001261229 -0.000296733 17 16 0.002952421 0.000409600 -0.002352538 18 1 -0.000078447 0.000044689 0.000086484 19 1 -0.000170429 0.000001823 0.000203915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952421 RMS 0.000764572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658939 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96186 # 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 -3.072502 0.264457 -0.594078 2 6 0 -2.230520 1.197511 -0.107738 3 6 0 -0.984007 0.839945 0.585351 4 6 0 -0.661925 -0.602239 0.712129 5 6 0 -1.622087 -1.556729 0.135797 6 6 0 -2.761058 -1.152019 -0.461064 7 1 0 0.758029 1.631213 1.567155 8 1 0 -3.998880 0.529920 -1.099551 9 1 0 -2.441482 2.263072 -0.207751 10 6 0 -0.165417 1.810836 1.034436 11 6 0 0.469028 -1.049760 1.295366 12 1 0 -1.376389 -2.613690 0.235424 13 1 0 -3.481654 -1.862198 -0.865707 14 1 0 0.725165 -2.097885 1.361752 15 8 0 1.551751 1.186540 -0.679246 16 8 0 3.226769 -0.720414 -0.165480 17 16 0 2.033138 -0.149226 -0.670915 18 1 0 1.152973 -0.425533 1.853985 19 1 0 -0.360961 2.864233 0.884979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.466587 1.470381 0.000000 4 C 2.875451 2.524237 1.483141 0.000000 5 C 2.439905 2.831137 2.520573 1.471435 0.000000 6 C 1.456398 2.434462 2.867197 2.466779 1.348068 7 H 4.605640 3.453229 2.150519 2.781303 4.228086 8 H 1.088187 2.134589 3.467632 3.962226 3.395487 9 H 2.131172 1.090838 2.185985 3.496142 3.921773 10 C 3.673485 2.438315 1.346995 2.484619 3.777556 11 C 4.223695 3.782392 2.487251 1.348886 2.444254 12 H 3.442180 3.920785 3.493423 2.187153 1.089706 13 H 2.182624 3.391412 3.955425 3.468132 2.134084 14 H 4.881414 4.664237 3.486390 2.140790 2.702852 15 O 4.716058 3.825221 2.854716 3.167968 4.273531 16 O 6.390186 5.784788 4.552922 3.988246 4.929665 17 S 5.122948 4.506623 3.414650 3.062907 3.999065 18 H 4.931910 4.234460 2.788826 2.151491 3.454379 19 H 4.037190 2.694198 2.139090 3.483803 4.657962 6 7 8 9 10 6 C 0.000000 7 H 4.923822 0.000000 8 H 2.183755 5.563484 0.000000 9 H 3.439352 3.713005 2.494917 0.000000 10 C 4.213358 1.081113 4.570568 2.632113 0.000000 11 C 3.678173 2.710167 5.309728 4.658893 2.941702 12 H 2.130466 4.934414 4.306030 5.011350 4.656318 13 H 1.089655 6.008132 2.458543 4.304964 5.300864 14 H 4.046118 3.734895 5.939694 5.613282 4.022234 15 O 4.910885 2.423644 5.605115 4.162588 2.505018 16 O 6.010635 3.824507 7.392282 6.405626 4.399312 17 S 4.902444 3.131266 6.085246 5.104501 3.403485 18 H 4.605092 2.113872 6.014803 4.939580 2.722344 19 H 4.868530 1.799400 4.756242 2.425701 1.081767 11 12 13 14 15 11 C 0.000000 12 H 2.641007 0.000000 13 H 4.575826 2.491861 0.000000 14 H 1.081008 2.439507 4.765968 0.000000 15 O 3.173708 4.883889 5.887677 3.954284 0.000000 16 O 3.138101 4.993424 6.840829 3.238500 2.589617 17 S 2.669019 4.303476 5.777989 3.104802 1.419886 18 H 1.081432 3.715567 5.562419 1.795014 3.029037 19 H 4.022019 5.608980 5.928135 5.101920 2.986623 16 17 18 19 16 O 0.000000 17 S 1.416500 0.000000 18 H 2.909609 2.688151 0.000000 19 H 5.179282 4.151319 3.748803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491220 0.6519562 0.5713571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6445231169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903358673236E-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 -0.000204982 -0.000172390 -0.000202108 2 6 -0.000698266 -0.000062651 0.000379159 3 6 -0.000762839 0.000142738 0.000628521 4 6 -0.000512353 0.000162946 0.000574987 5 6 -0.000055062 0.000039166 0.000015652 6 6 0.000121301 -0.000132265 -0.000436677 7 1 -0.000092317 0.000032154 0.000077526 8 1 -0.000004379 -0.000026560 -0.000040925 9 1 -0.000084100 -0.000011406 0.000050853 10 6 -0.001265796 0.000283050 0.001244991 11 6 -0.000906655 0.000293713 0.001369648 12 1 0.000014452 0.000008385 -0.000008043 13 1 0.000047849 -0.000013444 -0.000077177 14 1 -0.000080488 0.000030499 0.000155755 15 8 0.001803090 0.000217107 -0.001554721 16 8 0.000174885 -0.001194866 -0.000287125 17 16 0.002730543 0.000356531 -0.002146831 18 1 -0.000073495 0.000044098 0.000082549 19 1 -0.000151388 0.000003195 0.000173965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730543 RMS 0.000703284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379898 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.23115 # 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 -3.074498 0.262842 -0.595941 2 6 0 -2.237074 1.196994 -0.104178 3 6 0 -0.990946 0.841476 0.591239 4 6 0 -0.666469 -0.600765 0.717526 5 6 0 -1.622648 -1.556417 0.135904 6 6 0 -2.759854 -1.153323 -0.465111 7 1 0 0.748498 1.634187 1.574679 8 1 0 -3.999798 0.526907 -1.104157 9 1 0 -2.450852 2.262190 -0.201959 10 6 0 -0.177140 1.813251 1.045724 11 6 0 0.460696 -1.046939 1.307802 12 1 0 -1.374788 -2.612976 0.234556 13 1 0 -3.476887 -1.864273 -0.874618 14 1 0 0.717107 -2.094675 1.377847 15 8 0 1.564354 1.187917 -0.689749 16 8 0 3.228163 -0.728865 -0.167388 17 16 0 2.042367 -0.147884 -0.678295 18 1 0 1.145608 -0.420067 1.861930 19 1 0 -0.377336 2.866608 0.902960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466860 1.470658 0.000000 4 C 2.875694 2.524665 1.483675 0.000000 5 C 2.439911 2.831330 2.521164 1.471677 0.000000 6 C 1.456585 2.434659 2.867776 2.467025 1.347940 7 H 4.605157 3.453019 2.149700 2.780621 4.227571 8 H 1.088207 2.134518 3.467926 3.962481 3.395413 9 H 2.131091 1.090828 2.186074 3.496568 3.921968 10 C 3.673352 2.438315 1.346546 2.484881 3.777821 11 C 4.223429 3.782445 2.487336 1.348332 2.444020 12 H 3.442247 3.920988 3.493966 2.187229 1.089717 13 H 2.182704 3.391470 3.955973 3.468404 2.134042 14 H 4.881597 4.664619 3.486715 2.140578 2.703071 15 O 4.731121 3.846274 2.879324 3.186907 4.286029 16 O 6.394581 5.794976 4.565344 3.995953 4.930233 17 S 5.133983 4.522380 3.433881 3.080781 4.009890 18 H 4.931205 4.233557 2.787653 2.150799 3.454518 19 H 4.037447 2.694543 2.138889 3.484345 4.658575 6 7 8 9 10 6 C 0.000000 7 H 4.923362 0.000000 8 H 2.183807 5.563141 0.000000 9 H 3.439544 3.713041 2.494875 0.000000 10 C 4.213503 1.081047 4.570491 2.632115 0.000000 11 C 3.677837 2.709703 5.309477 4.659059 2.942144 12 H 2.130382 4.933829 4.306007 5.011557 4.656592 13 H 1.089625 6.007675 2.458428 4.304987 5.300966 14 H 4.046220 3.734186 5.939884 5.613735 4.022670 15 O 4.922463 2.447940 5.618581 4.184959 2.536869 16 O 6.010421 3.842858 7.395804 6.418631 4.419286 17 S 4.910976 3.150519 6.094625 5.120974 3.427025 18 H 4.604935 2.111912 6.014120 4.938489 2.720950 19 H 4.869072 1.799325 4.756569 2.426033 1.081675 11 12 13 14 15 11 C 0.000000 12 H 2.640706 0.000000 13 H 4.575539 2.491916 0.000000 14 H 1.080927 2.439626 4.766159 0.000000 15 O 3.194190 4.892820 5.896113 3.970918 0.000000 16 O 3.152179 4.989849 6.837180 3.249399 2.591366 17 S 2.693431 4.311256 5.783313 3.126345 1.418799 18 H 1.081263 3.716126 5.562543 1.795066 3.045000 19 H 4.022691 5.609591 5.928595 5.102710 3.020742 16 17 18 19 16 O 0.000000 17 S 1.415867 0.000000 18 H 2.924127 2.707583 0.000000 19 H 5.203143 4.176421 3.747161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372953 0.6484286 0.5694191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2623324615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936859089080E-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 -0.000197276 -0.000166360 -0.000178896 2 6 -0.000673500 -0.000065647 0.000369095 3 6 -0.000727638 0.000133121 0.000591191 4 6 -0.000485753 0.000160646 0.000538756 5 6 -0.000046429 0.000041881 0.000019228 6 6 0.000124623 -0.000125332 -0.000412059 7 1 -0.000086927 0.000030157 0.000075055 8 1 -0.000004929 -0.000025592 -0.000036456 9 1 -0.000081718 -0.000012263 0.000050481 10 6 -0.001160986 0.000260025 0.001106209 11 6 -0.000810350 0.000299198 0.001211592 12 1 0.000014578 0.000008719 -0.000006612 13 1 0.000047784 -0.000012018 -0.000072658 14 1 -0.000069121 0.000030486 0.000135055 15 8 0.001704539 0.000215896 -0.001386302 16 8 0.000140905 -0.001125136 -0.000275742 17 16 0.002516270 0.000305030 -0.001954939 18 1 -0.000068511 0.000042724 0.000078107 19 1 -0.000135561 0.000004463 0.000148894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516270 RMS 0.000646080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244907 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50044 # 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 -3.076611 0.261124 -0.597738 2 6 0 -2.243912 1.196419 -0.100414 3 6 0 -0.998151 0.843018 0.597249 4 6 0 -0.671148 -0.599169 0.723008 5 6 0 -1.623144 -1.556055 0.136053 6 6 0 -2.758544 -1.154659 -0.469249 7 1 0 0.738570 1.637327 1.582601 8 1 0 -4.000869 0.523737 -1.108635 9 1 0 -2.460727 2.261211 -0.195761 10 6 0 -0.188862 1.815709 1.056676 11 6 0 0.452596 -1.043843 1.319797 12 1 0 -1.373026 -2.612182 0.233744 13 1 0 -3.471826 -1.866435 -0.883763 14 1 0 0.709553 -2.091148 1.393061 15 8 0 1.577337 1.189431 -0.699955 16 8 0 3.229443 -0.737541 -0.169365 17 16 0 2.051611 -0.146624 -0.685625 18 1 0 1.138059 -0.414445 1.870080 19 1 0 -0.393375 2.868935 0.919836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347403 0.000000 3 C 2.467101 1.470900 0.000000 4 C 2.875886 2.525024 1.484133 0.000000 5 C 2.439908 2.831498 2.521680 1.471884 0.000000 6 C 1.456749 2.434841 2.868295 2.467239 1.347829 7 H 4.604717 3.452846 2.148964 2.779950 4.227042 8 H 1.088226 2.134458 3.468184 3.962686 3.395344 9 H 2.131020 1.090817 2.186152 3.496927 3.922137 10 C 3.673270 2.438362 1.346161 2.485070 3.778029 11 C 4.223171 3.782449 2.487365 1.347847 2.443830 12 H 3.442303 3.921166 3.494435 2.187289 1.089728 13 H 2.182776 3.391531 3.956463 3.468641 2.134007 14 H 4.881752 4.664925 3.486962 2.140400 2.703307 15 O 4.746728 3.868002 2.904459 3.206181 4.298799 16 O 6.398996 5.805391 4.578036 4.003759 4.930602 17 S 5.145156 4.538474 3.453434 3.098783 4.020630 18 H 4.930513 4.232665 2.786522 2.150146 3.454615 19 H 4.037755 2.694941 2.138728 3.484773 4.659097 6 7 8 9 10 6 C 0.000000 7 H 4.922914 0.000000 8 H 2.183850 5.562834 0.000000 9 H 3.439717 3.713126 2.494833 0.000000 10 C 4.213644 1.080995 4.570466 2.632193 0.000000 11 C 3.677551 2.709154 5.309231 4.659156 2.942403 12 H 2.130313 4.933212 4.305988 5.011738 4.656789 13 H 1.089595 6.007224 2.458328 4.305012 5.301070 14 H 4.046345 3.733402 5.940050 5.614095 4.022915 15 O 4.934353 2.472692 5.632633 4.208192 2.568548 16 O 6.009984 3.861843 7.399356 6.432048 4.439265 17 S 4.919404 3.170395 6.104165 5.137978 3.450519 18 H 4.604768 2.109976 6.013444 4.937417 2.719546 19 H 4.869588 1.799283 4.756959 2.426485 1.081589 11 12 13 14 15 11 C 0.000000 12 H 2.640472 0.000000 13 H 4.575305 2.491971 0.000000 14 H 1.080854 2.439801 4.766378 0.000000 15 O 3.214335 4.901907 5.904756 3.986974 0.000000 16 O 3.165802 4.985930 6.833137 3.259336 2.593106 17 S 2.717272 4.318837 5.788381 3.146940 1.417809 18 H 1.081117 3.716610 5.562640 1.795132 3.061121 19 H 4.023116 5.610087 5.929044 5.103217 3.054205 16 17 18 19 16 O 0.000000 17 S 1.415272 0.000000 18 H 2.938981 2.727257 0.000000 19 H 5.226647 4.201078 3.745509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257496 0.6449044 0.5674510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8832279584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967602447440E-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 -0.000190100 -0.000159886 -0.000155630 2 6 -0.000645211 -0.000067697 0.000353845 3 6 -0.000689779 0.000124670 0.000552040 4 6 -0.000456075 0.000157060 0.000499407 5 6 -0.000037220 0.000043785 0.000019461 6 6 0.000124174 -0.000118252 -0.000383190 7 1 -0.000081997 0.000028691 0.000071944 8 1 -0.000005507 -0.000024598 -0.000032105 9 1 -0.000078681 -0.000012998 0.000049025 10 6 -0.001069269 0.000241859 0.000986361 11 6 -0.000724128 0.000297885 0.001071322 12 1 0.000014755 0.000008974 -0.000005766 13 1 0.000046877 -0.000010652 -0.000067341 14 1 -0.000059293 0.000029903 0.000116948 15 8 0.001613508 0.000212810 -0.001236033 16 8 0.000109830 -0.001055138 -0.000263157 17 16 0.002314242 0.000257237 -0.001778844 18 1 -0.000063702 0.000040895 0.000073504 19 1 -0.000122425 0.000005453 0.000128208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314242 RMS 0.000593443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230927 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76973 # 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 -3.078847 0.259308 -0.599443 2 6 0 -2.250999 1.195786 -0.096497 3 6 0 -1.005584 0.844576 0.603337 4 6 0 -0.675917 -0.597459 0.728517 5 6 0 -1.623559 -1.555644 0.136213 6 6 0 -2.757153 -1.156024 -0.473418 7 1 0 0.728262 1.640660 1.590881 8 1 0 -4.002113 0.520414 -1.112940 9 1 0 -2.471037 2.260133 -0.189266 10 6 0 -0.200626 1.818232 1.067340 11 6 0 0.444723 -1.040510 1.331359 12 1 0 -1.371082 -2.611308 0.232936 13 1 0 -3.466539 -1.868674 -0.893011 14 1 0 0.702483 -2.087351 1.407421 15 8 0 1.590716 1.191075 -0.709872 16 8 0 3.230598 -0.746411 -0.171399 17 16 0 2.060848 -0.145453 -0.692897 18 1 0 1.130358 -0.408698 1.878402 19 1 0 -0.409202 2.871252 0.935767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467314 1.471113 0.000000 4 C 2.876038 2.525323 1.484526 0.000000 5 C 2.439897 2.831643 2.522133 1.472062 0.000000 6 C 1.456892 2.435010 2.868763 2.467425 1.347731 7 H 4.604316 3.452702 2.148304 2.779311 4.226521 8 H 1.088244 2.134405 3.468411 3.962850 3.395278 9 H 2.130957 1.090805 2.186223 3.497229 3.922283 10 C 3.673222 2.438438 1.345830 2.485209 3.778197 11 C 4.222921 3.782421 2.487359 1.347422 2.443671 12 H 3.442347 3.921320 3.494843 2.187337 1.089738 13 H 2.182841 3.391591 3.956904 3.468848 2.133978 14 H 4.881881 4.665170 3.487153 2.140251 2.703544 15 O 4.762899 3.890376 2.930078 3.225748 4.311831 16 O 6.403419 5.815981 4.590936 4.011595 4.930752 17 S 5.156455 4.554848 3.473239 3.116827 4.031242 18 H 4.929842 4.231803 2.785450 2.149533 3.454673 19 H 4.038084 2.695361 2.138596 3.485118 4.659544 6 7 8 9 10 6 C 0.000000 7 H 4.922488 0.000000 8 H 2.183887 5.562557 0.000000 9 H 3.439874 3.713244 2.494792 0.000000 10 C 4.213782 1.080953 4.570476 2.632318 0.000000 11 C 3.677305 2.708582 5.308995 4.659205 2.942547 12 H 2.130253 4.932595 4.305972 5.011895 4.656933 13 H 1.089567 6.006788 2.458242 4.305035 5.301173 14 H 4.046480 3.732611 5.940191 5.614379 4.023038 15 O 4.946590 2.497884 5.647299 4.232228 2.600138 16 O 6.009338 3.881421 7.402935 6.445794 4.459279 17 S 4.927733 3.190867 6.113862 5.155431 3.474012 18 H 4.604594 2.108131 6.012788 4.936390 2.718189 19 H 4.870075 1.799265 4.757378 2.427000 1.081511 11 12 13 14 15 11 C 0.000000 12 H 2.640282 0.000000 13 H 4.575111 2.492028 0.000000 14 H 1.080787 2.440003 4.766607 0.000000 15 O 3.234176 4.911136 5.913665 4.002495 0.000000 16 O 3.178973 4.981644 6.828751 3.268357 2.594806 17 S 2.740547 4.326170 5.793232 3.166616 1.416905 18 H 1.080989 3.717022 5.562708 1.795209 3.077396 19 H 4.023376 5.610495 5.929472 5.103532 3.087198 16 17 18 19 16 O 0.000000 17 S 1.414718 0.000000 18 H 2.954106 2.747123 0.000000 19 H 5.249899 4.225423 3.743911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144808 0.6413896 0.5654544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072639898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995839459659E-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 -0.000183600 -0.000153327 -0.000132966 2 6 -0.000614457 -0.000068848 0.000334727 3 6 -0.000650735 0.000117192 0.000512437 4 6 -0.000424920 0.000152558 0.000458866 5 6 -0.000027731 0.000045021 0.000017226 6 6 0.000120653 -0.000111214 -0.000351896 7 1 -0.000077534 0.000027495 0.000068626 8 1 -0.000006108 -0.000023608 -0.000027952 9 1 -0.000075153 -0.000013563 0.000046729 10 6 -0.000988919 0.000226620 0.000883828 11 6 -0.000647730 0.000292193 0.000948133 12 1 0.000014974 0.000009177 -0.000005393 13 1 0.000045290 -0.000009407 -0.000061596 14 1 -0.000050892 0.000029004 0.000101330 15 8 0.001528973 0.000208203 -0.001103309 16 8 0.000081532 -0.000986949 -0.000249883 17 16 0.002127008 0.000214514 -0.001619098 18 1 -0.000059201 0.000038835 0.000068924 19 1 -0.000111452 0.000006106 0.000111267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127008 RMS 0.000545480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308642 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.03903 # 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 -3.081211 0.257399 -0.601031 2 6 0 -2.258297 1.195097 -0.092476 3 6 0 -1.013206 0.846153 0.609463 4 6 0 -0.680737 -0.595644 0.734005 5 6 0 -1.623881 -1.555184 0.136357 6 6 0 -2.755707 -1.157417 -0.477564 7 1 0 0.717581 1.644198 1.599502 8 1 0 -4.003544 0.516943 -1.117029 9 1 0 -2.481709 2.258957 -0.182584 10 6 0 -0.212464 1.820830 1.077765 11 6 0 0.437071 -1.036972 1.342504 12 1 0 -1.368934 -2.610357 0.232080 13 1 0 -3.461094 -1.870985 -0.902239 14 1 0 0.695866 -2.083319 1.420974 15 8 0 1.604497 1.192845 -0.719510 16 8 0 3.231616 -0.755452 -0.173477 17 16 0 2.070063 -0.144373 -0.700109 18 1 0 1.122528 -0.402848 1.886870 19 1 0 -0.424913 2.873580 0.950905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467504 1.471304 0.000000 4 C 2.876157 2.525574 1.484865 0.000000 5 C 2.439880 2.831766 2.522533 1.472216 0.000000 6 C 1.457018 2.435166 2.869186 2.467587 1.347645 7 H 4.603952 3.452583 2.147714 2.778717 4.226024 8 H 1.088262 2.134358 3.468613 3.962981 3.395215 9 H 2.130901 1.090794 2.186289 3.497483 3.922406 10 C 3.673198 2.438533 1.345544 2.485316 3.778336 11 C 4.222681 3.782369 2.487330 1.347047 2.443534 12 H 3.442381 3.921452 3.495200 2.187376 1.089747 13 H 2.182900 3.391650 3.957301 3.469030 2.133954 14 H 4.881985 4.665364 3.487303 2.140126 2.703774 15 O 4.779640 3.913357 2.956135 3.245565 4.325112 16 O 6.407844 5.826694 4.603982 4.019399 4.930661 17 S 5.167868 4.571444 3.493232 3.134841 4.041693 18 H 4.929199 4.230983 2.784444 2.148961 3.454698 19 H 4.038419 2.695783 2.138488 3.485399 4.659932 6 7 8 9 10 6 C 0.000000 7 H 4.922090 0.000000 8 H 2.183917 5.562307 0.000000 9 H 3.440015 3.713383 2.494751 0.000000 10 C 4.213916 1.080921 4.570506 2.632473 0.000000 11 C 3.677089 2.708027 5.308767 4.659219 2.942621 12 H 2.130203 4.932000 4.305957 5.012029 4.657040 13 H 1.089540 6.006374 2.458167 4.305057 5.301274 14 H 4.046615 3.731853 5.940309 5.614601 4.023087 15 O 4.959199 2.523521 5.662596 4.256991 2.631713 16 O 6.008501 3.901558 7.406539 6.459786 4.479344 17 S 4.935974 3.211916 6.123713 5.173245 3.497540 18 H 4.604414 2.106409 6.012157 4.935420 2.716909 19 H 4.870529 1.799263 4.757802 2.427544 1.081439 11 12 13 14 15 11 C 0.000000 12 H 2.640120 0.000000 13 H 4.574946 2.492083 0.000000 14 H 1.080728 2.440213 4.766835 0.000000 15 O 3.253747 4.920484 5.922892 4.017528 0.000000 16 O 3.191698 4.976968 6.824066 3.276512 2.596445 17 S 2.763270 4.333215 5.797908 3.185423 1.416079 18 H 1.080879 3.717366 5.562746 1.795294 3.093824 19 H 4.023529 5.610833 5.929875 5.103719 3.119882 16 17 18 19 16 O 0.000000 17 S 1.414201 0.000000 18 H 2.969447 2.767144 0.000000 19 H 5.272980 4.249564 3.742403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034843 0.6378890 0.5634312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1345198219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102181092944E-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 -0.000177669 -0.000146877 -0.000111589 2 6 -0.000582187 -0.000069176 0.000313092 3 6 -0.000611636 0.000110493 0.000473526 4 6 -0.000393560 0.000147419 0.000418773 5 6 -0.000018387 0.000045675 0.000013492 6 6 0.000114874 -0.000104384 -0.000319781 7 1 -0.000073497 0.000026394 0.000065331 8 1 -0.000006713 -0.000022639 -0.000024066 9 1 -0.000071294 -0.000013933 0.000043851 10 6 -0.000918150 0.000213007 0.000796483 11 6 -0.000580499 0.000283795 0.000840697 12 1 0.000015203 0.000009343 -0.000005352 13 1 0.000043196 -0.000008313 -0.000055738 14 1 -0.000043755 0.000027955 0.000087983 15 8 0.001449968 0.000202377 -0.000986846 16 8 0.000055737 -0.000921775 -0.000236358 17 16 0.001955620 0.000177519 -0.001475394 18 1 -0.000055067 0.000036683 0.000064479 19 1 -0.000102185 0.000006439 0.000097416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955620 RMS 0.000502058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448653 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.30833 # 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 -3.083707 0.255403 -0.602486 2 6 0 -2.265770 1.194355 -0.088402 3 6 0 -1.020984 0.847747 0.615592 4 6 0 -0.685575 -0.593732 0.739430 5 6 0 -1.624099 -1.554679 0.136464 6 6 0 -2.754232 -1.158836 -0.481638 7 1 0 0.706534 1.647935 1.608460 8 1 0 -4.005173 0.513329 -1.120871 9 1 0 -2.492670 2.257689 -0.175819 10 6 0 -0.224397 1.823504 1.087999 11 6 0 0.429630 -1.033256 1.353254 12 1 0 -1.366570 -2.609329 0.231136 13 1 0 -3.455551 -1.873359 -0.911346 14 1 0 0.689675 -2.079082 1.433775 15 8 0 1.618675 1.194733 -0.728882 16 8 0 3.232487 -0.764642 -0.175589 17 16 0 2.079246 -0.143380 -0.707259 18 1 0 1.114588 -0.396911 1.895464 19 1 0 -0.440584 2.875929 0.965390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467673 1.471474 0.000000 4 C 2.876248 2.525783 1.485159 0.000000 5 C 2.439856 2.831871 2.522888 1.472350 0.000000 6 C 1.457130 2.435310 2.869571 2.467730 1.347569 7 H 4.603624 3.452487 2.147185 2.778174 4.225560 8 H 1.088278 2.134318 3.468793 3.963084 3.395153 9 H 2.130849 1.090781 2.186350 3.497696 3.922510 10 C 3.673192 2.438638 1.345296 2.485401 3.778454 11 C 4.222451 3.782302 2.487288 1.346716 2.443412 12 H 3.442407 3.921565 3.495513 2.187407 1.089757 13 H 2.182954 3.391708 3.957660 3.469189 2.133934 14 H 4.882068 4.665519 3.487421 2.140021 2.703991 15 O 4.796948 3.936893 2.982584 3.265595 4.338626 16 O 6.412257 5.837474 4.617118 4.027118 4.930311 17 S 5.179390 4.588211 3.513359 3.152769 4.051962 18 H 4.928585 4.230210 2.783508 2.148427 3.454695 19 H 4.038748 2.696196 2.138397 3.485631 4.660269 6 7 8 9 10 6 C 0.000000 7 H 4.921724 0.000000 8 H 2.183943 5.562082 0.000000 9 H 3.440142 3.713537 2.494710 0.000000 10 C 4.214045 1.080896 4.570551 2.632644 0.000000 11 C 3.676897 2.707507 5.308550 4.659208 2.942651 12 H 2.130160 4.931438 4.305942 5.012142 4.657122 13 H 1.089514 6.005987 2.458102 4.305078 5.301371 14 H 4.046746 3.731146 5.940405 5.614774 4.023092 15 O 4.972195 2.549620 5.678524 4.282395 2.663330 16 O 6.007483 3.922218 7.410162 6.473941 4.499467 17 S 4.944144 3.233527 6.133718 5.191336 3.521129 18 H 4.604227 2.104822 6.011553 4.934513 2.715718 19 H 4.870952 1.799274 4.758220 2.428092 1.081373 11 12 13 14 15 11 C 0.000000 12 H 2.639979 0.000000 13 H 4.574802 2.492138 0.000000 14 H 1.080675 2.440419 4.767054 0.000000 15 O 3.273080 4.929930 5.932474 4.032120 0.000000 16 O 3.203985 4.971884 6.819123 3.283854 2.598013 17 S 2.785466 4.339947 5.802452 3.203416 1.415323 18 H 1.080784 3.717651 5.562755 1.795385 3.110406 19 H 4.023610 5.611117 5.930252 5.103822 3.152384 16 17 18 19 16 O 0.000000 17 S 1.413720 0.000000 18 H 2.984959 2.787294 0.000000 19 H 5.295946 4.273584 3.741000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927540 0.6344067 0.5613842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7650984057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104574088946E-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 -0.000172052 -0.000140652 -0.000092041 2 6 -0.000549207 -0.000068792 0.000290148 3 6 -0.000573324 0.000104389 0.000436255 4 6 -0.000363028 0.000141815 0.000380440 5 6 -0.000009571 0.000045832 0.000009152 6 6 0.000107611 -0.000097842 -0.000288159 7 1 -0.000069838 0.000025297 0.000062164 8 1 -0.000007266 -0.000021697 -0.000020532 9 1 -0.000067244 -0.000014102 0.000040620 10 6 -0.000855301 0.000200230 0.000722013 11 6 -0.000521556 0.000273748 0.000747396 12 1 0.000015390 0.000009479 -0.000005495 13 1 0.000040775 -0.000007373 -0.000050019 14 1 -0.000037717 0.000026851 0.000076637 15 8 0.001375713 0.000195603 -0.000884989 16 8 0.000032171 -0.000860178 -0.000222949 17 16 0.001799990 0.000146372 -0.001346920 18 1 -0.000051311 0.000034521 0.000060232 19 1 -0.000094235 0.000006498 0.000086049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799990 RMS 0.000462891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632677 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57762 # 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 -3.086330 0.253324 -0.603797 2 6 0 -2.273379 1.193561 -0.084317 3 6 0 -1.028887 0.849358 0.621695 4 6 0 -0.690405 -0.591733 0.744764 5 6 0 -1.624210 -1.554130 0.136520 6 6 0 -2.752747 -1.160278 -0.485605 7 1 0 0.695131 1.651854 1.617756 8 1 0 -4.007003 0.509580 -1.124450 9 1 0 -2.503848 2.256331 -0.169060 10 6 0 -0.236438 1.826249 1.098086 11 6 0 0.422389 -1.029384 1.363633 12 1 0 -1.363984 -2.608227 0.230079 13 1 0 -3.449963 -1.875792 -0.920250 14 1 0 0.683878 -2.074667 1.445884 15 8 0 1.633236 1.196733 -0.738004 16 8 0 3.233199 -0.773962 -0.177723 17 16 0 2.088389 -0.142467 -0.714350 18 1 0 1.106553 -0.390901 1.904167 19 1 0 -0.456265 2.878300 0.979341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467825 1.471629 0.000000 4 C 2.876317 2.525957 1.485415 0.000000 5 C 2.439827 2.831960 2.523204 1.472468 0.000000 6 C 1.457229 2.435443 2.869921 2.467855 1.347500 7 H 4.603329 3.452410 2.146712 2.777680 4.225131 8 H 1.088294 2.134282 3.468955 3.963164 3.395092 9 H 2.130803 1.090769 2.186407 3.497873 3.922596 10 C 3.673198 2.438749 1.345080 2.485470 3.778556 11 C 4.222231 3.782223 2.487237 1.346421 2.443303 12 H 3.442426 3.921662 3.495790 2.187432 1.089766 13 H 2.183004 3.391764 3.957985 3.469329 2.133918 14 H 4.882131 4.665640 3.487516 2.139934 2.704193 15 O 4.814804 3.960929 3.009377 3.285805 4.352355 16 O 6.416643 5.848271 4.630293 4.034706 4.929688 17 S 5.191011 4.605099 3.533574 3.170575 4.062039 18 H 4.928000 4.229484 2.782639 2.147931 3.454670 19 H 4.039068 2.696594 2.138320 3.485825 4.660567 6 7 8 9 10 6 C 0.000000 7 H 4.921390 0.000000 8 H 2.183965 5.561883 0.000000 9 H 3.440257 3.713700 2.494671 0.000000 10 C 4.214171 1.080876 4.570606 2.632826 0.000000 11 C 3.676725 2.707029 5.308341 4.659177 2.942654 12 H 2.130123 4.930912 4.305928 5.012237 4.657185 13 H 1.089489 6.005628 2.458047 4.305097 5.301465 14 H 4.046869 3.730498 5.940481 5.614907 4.023070 15 O 4.985585 2.576196 5.695069 4.308353 2.695032 16 O 6.006295 3.943364 7.413791 6.488178 4.519643 17 S 4.952259 3.255683 6.143871 5.209627 3.544797 18 H 4.604037 2.103365 6.010977 4.933670 2.714618 19 H 4.871346 1.799294 4.758625 2.428634 1.081312 11 12 13 14 15 11 C 0.000000 12 H 2.639852 0.000000 13 H 4.574674 2.492192 0.000000 14 H 1.080628 2.440617 4.767262 0.000000 15 O 3.292206 4.939456 5.942435 4.046319 0.000000 16 O 3.215846 4.966379 6.813958 3.290436 2.599507 17 S 2.807167 4.346355 5.806906 3.220661 1.414630 18 H 1.080703 3.717884 5.562740 1.795479 3.127146 19 H 4.023644 5.611357 5.930604 5.103868 3.184801 16 17 18 19 16 O 0.000000 17 S 1.413274 0.000000 18 H 3.000604 2.807553 0.000000 19 H 5.318831 4.297544 3.739703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822815 0.6309460 0.5593165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3991157823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106783306227E-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 -0.000166428 -0.000134660 -0.000074764 2 6 -0.000516196 -0.000067827 0.000266912 3 6 -0.000536372 0.000098711 0.000401288 4 6 -0.000334025 0.000135865 0.000344767 5 6 -0.000001656 0.000045557 0.000004970 6 6 0.000099599 -0.000091645 -0.000258015 7 1 -0.000066486 0.000024154 0.000059132 8 1 -0.000007720 -0.000020779 -0.000017398 9 1 -0.000063126 -0.000014084 0.000037241 10 6 -0.000798901 0.000187873 0.000658166 11 6 -0.000469996 0.000262692 0.000666593 12 1 0.000015485 0.000009590 -0.000005691 13 1 0.000038182 -0.000006573 -0.000044611 14 1 -0.000032622 0.000025732 0.000067021 15 8 0.001305544 0.000188138 -0.000795919 16 8 0.000010560 -0.000802282 -0.000209945 17 16 0.001659373 0.000120808 -0.001232603 18 1 -0.000047914 0.000032391 0.000056214 19 1 -0.000087301 0.000006339 0.000076643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659373 RMS 0.000427613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848637 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84692 # 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 -3.089075 0.251169 -0.604964 2 6 0 -2.281090 1.192718 -0.080257 3 6 0 -1.036889 0.850981 0.627754 4 6 0 -0.695210 -0.589656 0.749990 5 6 0 -1.624213 -1.553541 0.136522 6 6 0 -2.751271 -1.161742 -0.489438 7 1 0 0.683385 1.655932 1.627391 8 1 0 -4.009026 0.505705 -1.127763 9 1 0 -2.515177 2.254890 -0.162383 10 6 0 -0.248593 1.829054 1.108059 11 6 0 0.415335 -1.025377 1.373669 12 1 0 -1.361180 -2.607054 0.228899 13 1 0 -3.444371 -1.878278 -0.928896 14 1 0 0.678443 -2.070095 1.457365 15 8 0 1.648161 1.198837 -0.746890 16 8 0 3.233737 -0.783396 -0.179871 17 16 0 2.097490 -0.141623 -0.721389 18 1 0 1.098435 -0.384829 1.912967 19 1 0 -0.471984 2.880689 0.992853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467963 1.471768 0.000000 4 C 2.876365 2.526101 1.485638 0.000000 5 C 2.439795 2.832035 2.523486 1.472570 0.000000 6 C 1.457318 2.435567 2.870240 2.467965 1.347439 7 H 4.603067 3.452353 2.146290 2.777233 4.224738 8 H 1.088310 2.134250 3.469101 3.963225 3.395032 9 H 2.130760 1.090757 2.186462 3.498020 3.922666 10 C 3.673215 2.438865 1.344890 2.485526 3.778646 11 C 4.222020 3.782137 2.487180 1.346157 2.443204 12 H 3.442439 3.921745 3.496035 2.187452 1.089775 13 H 2.183050 3.391818 3.958281 3.469451 2.133904 14 H 4.882178 4.665734 3.487593 2.139860 2.704382 15 O 4.833180 3.985405 3.036469 3.306168 4.366284 16 O 6.420980 5.859034 4.643457 4.042128 4.928784 17 S 5.202721 4.622065 3.553840 3.188238 4.071928 18 H 4.927444 4.228804 2.781834 2.147471 3.454627 19 H 4.039377 2.696975 2.138254 3.485988 4.660829 6 7 8 9 10 6 C 0.000000 7 H 4.921089 0.000000 8 H 2.183984 5.561710 0.000000 9 H 3.440361 3.713871 2.494633 0.000000 10 C 4.214292 1.080861 4.570669 2.633014 0.000000 11 C 3.676569 2.706593 5.308140 4.659132 2.942640 12 H 2.130091 4.930424 4.305913 5.012316 4.657234 13 H 1.089465 6.005298 2.457999 4.305116 5.301556 14 H 4.046985 3.729908 5.940539 5.615006 4.023031 15 O 4.999362 2.603255 5.712204 4.334776 2.726846 16 O 6.004940 3.964948 7.417406 6.502423 4.539855 17 S 4.960335 3.278363 6.154163 5.228046 3.568551 18 H 4.603843 2.102029 6.010428 4.932888 2.713603 19 H 4.871713 1.799319 4.759016 2.429162 1.081255 11 12 13 14 15 11 C 0.000000 12 H 2.639736 0.000000 13 H 4.574557 2.492245 0.000000 14 H 1.080586 2.440803 4.767456 0.000000 15 O 3.311157 4.949052 5.952785 4.060174 0.000000 16 O 3.227295 4.960453 6.808593 3.296311 2.600925 17 S 2.828416 4.352447 5.811304 3.237231 1.413995 18 H 1.080633 3.718074 5.562702 1.795574 3.144048 19 H 4.023644 5.611562 5.930933 5.103873 3.217196 16 17 18 19 16 O 0.000000 17 S 1.412860 0.000000 18 H 3.016346 2.827913 0.000000 19 H 5.341645 4.321481 3.738507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720557 0.6275099 0.5572314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366925256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108826942359E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160501 -0.000128850 -0.000060000 2 6 -0.000483702 -0.000066431 0.000244164 3 6 -0.000501127 0.000093326 0.000368992 4 6 -0.000307023 0.000129646 0.000312337 5 6 0.000005069 0.000044903 0.000001488 6 6 0.000091428 -0.000085821 -0.000230003 7 1 -0.000063375 0.000022954 0.000056200 8 1 -0.000008026 -0.000019880 -0.000014697 9 1 -0.000059036 -0.000013909 0.000033870 10 6 -0.000747681 0.000175738 0.000602908 11 6 -0.000424925 0.000251000 0.000596743 12 1 0.000015452 0.000009665 -0.000005839 13 1 0.000035553 -0.000005891 -0.000039623 14 1 -0.000028332 0.000024617 0.000058881 15 8 0.001238918 0.000180218 -0.000717802 16 8 -0.000009315 -0.000747949 -0.000197568 17 16 0.001532616 0.000100336 -0.001131245 18 1 -0.000044845 0.000030306 0.000052436 19 1 -0.000081147 0.000006021 0.000068759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532616 RMS 0.000395823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096237 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11623 # 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 -3.091929 0.248943 -0.605995 2 6 0 -2.288871 1.191830 -0.076250 3 6 0 -1.044967 0.852612 0.633758 4 6 0 -0.699979 -0.587513 0.755103 5 6 0 -1.624115 -1.552915 0.136475 6 6 0 -2.749813 -1.163227 -0.493122 7 1 0 0.671316 1.660143 1.637353 8 1 0 -4.011226 0.501713 -1.130827 9 1 0 -2.526601 2.253372 -0.155843 10 6 0 -0.260857 1.831906 1.117945 11 6 0 0.408452 -1.021256 1.383394 12 1 0 -1.358173 -2.605816 0.227605 13 1 0 -3.438805 -1.880809 -0.937249 14 1 0 0.673336 -2.065390 1.468281 15 8 0 1.663428 1.201042 -0.755553 16 8 0 3.234091 -0.792924 -0.182025 17 16 0 2.106548 -0.140836 -0.728386 18 1 0 1.090242 -0.378710 1.921852 19 1 0 -0.487756 2.883088 1.006000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468087 1.471896 0.000000 4 C 2.876398 2.526220 1.485833 0.000000 5 C 2.439760 2.832097 2.523739 1.472660 0.000000 6 C 1.457397 2.435681 2.870533 2.468062 1.347384 7 H 4.602837 3.452312 2.145912 2.776828 4.224379 8 H 1.088324 2.134221 3.469233 3.963269 3.394974 9 H 2.130721 1.090744 2.186513 3.498142 3.922722 10 C 3.673242 2.438983 1.344724 2.485572 3.778726 11 C 4.221817 3.782045 2.487119 1.345921 2.443112 12 H 3.442447 3.921816 3.496252 2.187469 1.089785 13 H 2.183094 3.391870 3.958549 3.469559 2.133893 14 H 4.882210 4.665805 3.487654 2.139799 2.704556 15 O 4.852038 4.010263 3.063820 3.326665 4.380403 16 O 6.425244 5.869715 4.656568 4.049359 4.927595 17 S 5.214505 4.639072 3.574132 3.205753 4.081641 18 H 4.926917 4.228169 2.781089 2.147044 3.454572 19 H 4.039674 2.697338 2.138196 3.486124 4.661063 6 7 8 9 10 6 C 0.000000 7 H 4.920819 0.000000 8 H 2.184000 5.561563 0.000000 9 H 3.440455 3.714047 2.494597 0.000000 10 C 4.214411 1.080849 4.570739 2.633205 0.000000 11 C 3.676426 2.706195 5.307947 4.659075 2.942613 12 H 2.130063 4.929971 4.305899 5.012381 4.657272 13 H 1.089442 6.004999 2.457957 4.305133 5.301644 14 H 4.047092 3.729368 5.940582 5.615077 4.022980 15 O 5.013515 2.630791 5.729886 4.361582 2.758779 16 O 6.003417 3.986915 7.420979 6.516608 4.560079 17 S 4.968387 3.301535 6.164575 5.246533 3.592389 18 H 4.603650 2.100799 6.009906 4.932163 2.712666 19 H 4.872056 1.799347 4.759393 2.429673 1.081202 11 12 13 14 15 11 C 0.000000 12 H 2.639629 0.000000 13 H 4.574451 2.492298 0.000000 14 H 1.080549 2.440977 4.767636 0.000000 15 O 3.329965 4.958713 5.963523 4.073732 0.000000 16 O 3.238350 4.954116 6.803044 3.301536 2.602272 17 S 2.849260 4.358249 5.815674 3.253205 1.413411 18 H 1.080574 3.718227 5.562646 1.795669 3.161116 19 H 4.023620 5.611737 5.931242 5.103849 3.249606 16 17 18 19 16 O 0.000000 17 S 1.412474 0.000000 18 H 3.032155 2.848372 0.000000 19 H 5.364384 4.345414 3.737404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620624 0.6241009 0.5551326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6779382291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110721019304E-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 -0.000154068 -0.000123168 -0.000047812 2 6 -0.000452103 -0.000064737 0.000222425 3 6 -0.000467776 0.000088108 0.000339515 4 6 -0.000282272 0.000123204 0.000283402 5 6 0.000010463 0.000043917 -0.000000966 6 6 0.000083528 -0.000080363 -0.000204482 7 1 -0.000060437 0.000021699 0.000053323 8 1 -0.000008157 -0.000018991 -0.000012428 9 1 -0.000055046 -0.000013611 0.000030622 10 6 -0.000700588 0.000163771 0.000554459 11 6 -0.000385557 0.000238888 0.000536456 12 1 0.000015265 0.000009698 -0.000005871 13 1 0.000032990 -0.000005299 -0.000035112 14 1 -0.000024732 0.000023508 0.000051994 15 8 0.001175385 0.000172048 -0.000648881 16 8 -0.000027653 -0.000696900 -0.000185990 17 16 0.001418415 0.000084362 -0.001041611 18 1 -0.000042070 0.000028273 0.000048909 19 1 -0.000075587 0.000005593 0.000062049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418415 RMS 0.000367117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377509 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38553 # 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 -3.094873 0.246653 -0.606903 2 6 0 -2.296693 1.190898 -0.072316 3 6 0 -1.053103 0.854243 0.639700 4 6 0 -0.704709 -0.585315 0.760108 5 6 0 -1.623927 -1.552257 0.136389 6 6 0 -2.748381 -1.164730 -0.496648 7 1 0 0.658951 1.664457 1.647625 8 1 0 -4.013576 0.497618 -1.133669 9 1 0 -2.538071 2.251784 -0.149481 10 6 0 -0.273220 1.834789 1.127762 11 6 0 0.401722 -1.017041 1.392844 12 1 0 -1.354987 -2.604517 0.226218 13 1 0 -3.433285 -1.883381 -0.945294 14 1 0 0.668521 -2.060574 1.478699 15 8 0 1.679010 1.203340 -0.764001 16 8 0 3.234247 -0.802532 -0.184181 17 16 0 2.115563 -0.140092 -0.735353 18 1 0 1.081982 -0.372557 1.930819 19 1 0 -0.503578 2.885485 1.018836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468200 1.472012 0.000000 4 C 2.876417 2.526317 1.486003 0.000000 5 C 2.439722 2.832150 2.523966 1.472740 0.000000 6 C 1.457468 2.435788 2.870802 2.468147 1.347334 7 H 4.602637 3.452287 2.145574 2.776460 4.224052 8 H 1.088339 2.134197 3.469354 3.963299 3.394917 9 H 2.130684 1.090732 2.186562 3.498242 3.922768 10 C 3.673277 2.439103 1.344578 2.485610 3.778797 11 C 4.221621 3.781949 2.487056 1.345708 2.443028 12 H 3.442451 3.921876 3.496445 2.187482 1.089794 13 H 2.183134 3.391920 3.958795 3.469654 2.133884 14 H 4.882230 4.665857 3.487703 2.139748 2.704718 15 O 4.871334 4.035443 3.091389 3.347285 4.394703 16 O 6.429405 5.880270 4.669588 4.056383 4.926124 17 S 5.226348 4.656088 3.594429 3.223130 4.091201 18 H 4.926416 4.227575 2.780399 2.146648 3.454507 19 H 4.039960 2.697684 2.138145 3.486237 4.661271 6 7 8 9 10 6 C 0.000000 7 H 4.920581 0.000000 8 H 2.184014 5.561440 0.000000 9 H 3.440541 3.714228 2.494562 0.000000 10 C 4.214527 1.080839 4.570816 2.633397 0.000000 11 C 3.676294 2.705830 5.307760 4.659009 2.942575 12 H 2.130040 4.929552 4.305884 5.012434 4.657299 13 H 1.089420 6.004730 2.457921 4.305150 5.301731 14 H 4.047191 3.728873 5.940610 5.615126 4.022920 15 O 5.028024 2.658776 5.748064 4.388695 2.790824 16 O 6.001721 4.009202 7.424477 6.530674 4.580282 17 S 4.976425 3.325162 6.175085 5.265038 3.616302 18 H 4.603457 2.099662 6.009410 4.931490 2.711798 19 H 4.872378 1.799377 4.759756 2.430165 1.081153 11 12 13 14 15 11 C 0.000000 12 H 2.639531 0.000000 13 H 4.574353 2.492349 0.000000 14 H 1.080516 2.441140 4.767804 0.000000 15 O 3.348662 4.968446 5.974636 4.087044 0.000000 16 O 3.249033 4.947388 6.797316 3.306174 2.603550 17 S 2.869758 4.363797 5.820038 3.268671 1.412873 18 H 1.080524 3.718351 5.562576 1.795764 3.178357 19 H 4.023576 5.611886 5.931532 5.103802 3.282044 16 17 18 19 16 O 0.000000 17 S 1.412116 0.000000 18 H 3.048007 2.868938 0.000000 19 H 5.387026 4.369348 3.736382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522851 0.6207208 0.5530236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229423078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112479486307E-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 -0.000147010 -0.000117545 -0.000038094 2 6 -0.000421679 -0.000062870 0.000202018 3 6 -0.000436366 0.000082985 0.000312790 4 6 -0.000259829 0.000116559 0.000257986 5 6 0.000014461 0.000042634 -0.000002265 6 6 0.000076192 -0.000075268 -0.000181583 7 1 -0.000057611 0.000020401 0.000050452 8 1 -0.000008104 -0.000018105 -0.000010576 9 1 -0.000051202 -0.000013227 0.000027565 10 6 -0.000656762 0.000151980 0.000511328 11 6 -0.000351209 0.000226485 0.000484522 12 1 0.000014917 0.000009677 -0.000005754 13 1 0.000030561 -0.000004773 -0.000031084 14 1 -0.000021724 0.000022407 0.000046182 15 8 0.001114569 0.000163791 -0.000587546 16 8 -0.000044609 -0.000648823 -0.000175336 17 16 0.001315444 0.000072297 -0.000962474 18 1 -0.000039558 0.000026291 0.000045638 19 1 -0.000070481 0.000005102 0.000056232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315444 RMS 0.000341108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703301 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65483 # 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 -3.097889 0.244305 -0.607710 2 6 0 -2.304531 1.189925 -0.068471 3 6 0 -1.061281 0.855869 0.645580 4 6 0 -0.709401 -0.583077 0.765021 5 6 0 -1.623661 -1.551574 0.136283 6 6 0 -2.746975 -1.166250 -0.500019 7 1 0 0.646324 1.668847 1.658174 8 1 0 -4.016045 0.493431 -1.136327 9 1 0 -2.549544 2.250130 -0.143321 10 6 0 -0.285666 1.837687 1.137516 11 6 0 0.395124 -1.012754 1.402057 12 1 0 -1.351651 -2.603167 0.224772 13 1 0 -3.427820 -1.885985 -0.953032 14 1 0 0.663958 -2.055671 1.488687 15 8 0 1.694882 1.205729 -0.772239 16 8 0 3.234192 -0.812202 -0.186337 17 16 0 2.124541 -0.139375 -0.742308 18 1 0 1.073658 -0.366387 1.939869 19 1 0 -0.519437 2.887869 1.031391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472119 0.000000 4 C 2.876425 2.526397 1.486153 0.000000 5 C 2.439683 2.832194 2.524170 1.472810 0.000000 6 C 1.457533 2.435888 2.871050 2.468223 1.347290 7 H 4.602464 3.452276 2.145272 2.776125 4.223753 8 H 1.088352 2.134175 3.469465 3.963318 3.394861 9 H 2.130651 1.090719 2.186608 3.498324 3.922804 10 C 3.673320 2.439224 1.344450 2.485639 3.778860 11 C 4.221433 3.781849 2.486991 1.345516 2.442950 12 H 3.442451 3.921929 3.496617 2.187492 1.089802 13 H 2.183171 3.391969 3.959019 3.469738 2.133876 14 H 4.882239 4.665893 3.487742 2.139706 2.704868 15 O 4.891018 4.060892 3.119142 3.368021 4.409178 16 O 6.433429 5.890659 4.682482 4.063189 4.924377 17 S 5.238234 4.673090 3.614721 3.240391 4.100639 18 H 4.925942 4.227020 2.779759 2.146281 3.454435 19 H 4.040235 2.698012 2.138099 3.486331 4.661457 6 7 8 9 10 6 C 0.000000 7 H 4.920371 0.000000 8 H 2.184025 5.561342 0.000000 9 H 3.440620 3.714411 2.494529 0.000000 10 C 4.214641 1.080831 4.570898 2.633590 0.000000 11 C 3.676172 2.705491 5.307579 4.658935 2.942528 12 H 2.130020 4.929163 4.305869 5.012478 4.657318 13 H 1.089399 6.004488 2.457891 4.305165 5.301816 14 H 4.047281 3.728414 5.940627 5.615155 4.022852 15 O 5.042865 2.687166 5.766682 4.416046 2.822960 16 O 5.999842 4.031736 7.427860 6.544565 4.600424 17 S 4.984460 3.349196 6.185668 5.283521 3.640276 18 H 4.603268 2.098606 6.008939 4.930866 2.710992 19 H 4.872681 1.799408 4.760105 2.430637 1.081108 11 12 13 14 15 11 C 0.000000 12 H 2.639439 0.000000 13 H 4.574263 2.492399 0.000000 14 H 1.080487 2.441293 4.767959 0.000000 15 O 3.367284 4.978261 5.986106 4.100161 0.000000 16 O 3.259375 4.940295 6.791409 3.310290 2.604766 17 S 2.889979 4.369144 5.824411 3.283722 1.412377 18 H 1.080482 3.718449 5.562496 1.795856 3.195778 19 H 4.023515 5.612013 5.931805 5.103737 3.314496 16 17 18 19 16 O 0.000000 17 S 1.411781 0.000000 18 H 3.063888 2.889631 0.000000 19 H 5.409540 4.393272 3.735434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427051 0.6173713 0.5509081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717652696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114114400786E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139331 -0.000111934 -0.000030630 2 6 -0.000392577 -0.000060925 0.000183087 3 6 -0.000406855 0.000077879 0.000288621 4 6 -0.000239659 0.000109742 0.000235929 5 6 0.000017120 0.000041081 -0.000002428 6 6 0.000069565 -0.000070521 -0.000161257 7 1 -0.000054847 0.000019083 0.000047550 8 1 -0.000007874 -0.000017218 -0.000009094 9 1 -0.000047531 -0.000012789 0.000024737 10 6 -0.000615512 0.000140427 0.000472306 11 6 -0.000321305 0.000213877 0.000439893 12 1 0.000014421 0.000009594 -0.000005483 13 1 0.000028312 -0.000004293 -0.000027523 14 1 -0.000019229 0.000021303 0.000041288 15 8 0.001056156 0.000155632 -0.000532390 16 8 -0.000060333 -0.000603404 -0.000165710 17 16 0.001222489 0.000063522 -0.000892626 18 1 -0.000037282 0.000024365 0.000042628 19 1 -0.000065728 0.000004579 0.000051102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222489 RMS 0.000317449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083436 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.92414 # 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 -3.100953 0.241905 -0.608436 2 6 0 -2.312363 1.188912 -0.064722 3 6 0 -1.069487 0.857481 0.651402 4 6 0 -0.714061 -0.580810 0.769860 5 6 0 -1.623333 -1.550871 0.136176 6 6 0 -2.745597 -1.167785 -0.503239 7 1 0 0.633474 1.673284 1.668959 8 1 0 -4.018598 0.489165 -1.138842 9 1 0 -2.560988 2.248416 -0.137378 10 6 0 -0.298173 1.840585 1.147205 11 6 0 0.388632 -1.008416 1.411080 12 1 0 -1.348199 -2.601775 0.223305 13 1 0 -3.422413 -1.888616 -0.960476 14 1 0 0.659603 -2.050703 1.498319 15 8 0 1.711017 1.208206 -0.780264 16 8 0 3.233914 -0.821921 -0.188494 17 16 0 2.133486 -0.138669 -0.749271 18 1 0 1.065267 -0.360219 1.949010 19 1 0 -0.535310 2.890228 1.043683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472216 0.000000 4 C 2.876424 2.526462 1.486284 0.000000 5 C 2.439642 2.832231 2.524354 1.472872 0.000000 6 C 1.457591 2.435982 2.871279 2.468291 1.347249 7 H 4.602317 3.452277 2.145001 2.775818 4.223480 8 H 1.088366 2.134155 3.469566 3.963327 3.394807 9 H 2.130621 1.090707 2.186652 3.498391 3.922832 10 C 3.673368 2.439345 1.344336 2.485660 3.778916 11 C 4.221251 3.781748 2.486925 1.345341 2.442877 12 H 3.442449 3.921973 3.496770 2.187499 1.089811 13 H 2.183206 3.392015 3.959225 3.469812 2.133871 14 H 4.882238 4.665917 3.487772 2.139671 2.705007 15 O 4.911040 4.086558 3.147042 3.388873 4.423829 16 O 6.437284 5.900844 4.695218 4.069776 4.922360 17 S 5.250146 4.690059 3.635002 3.257571 4.109991 18 H 4.925493 4.226501 2.779165 2.145941 3.454359 19 H 4.040500 2.698324 2.138057 3.486407 4.661623 6 7 8 9 10 6 C 0.000000 7 H 4.920186 0.000000 8 H 2.184035 5.561264 0.000000 9 H 3.440692 3.714595 2.494498 0.000000 10 C 4.214752 1.080825 4.570986 2.633782 0.000000 11 C 3.676059 2.705174 5.307404 4.658856 2.942472 12 H 2.130003 4.928800 4.305855 5.012514 4.657328 13 H 1.089378 6.004272 2.457864 4.305180 5.301900 14 H 4.047365 3.727986 5.940632 5.615170 4.022778 15 O 5.058011 2.715895 5.785679 4.443575 2.855150 16 O 5.997769 4.054438 7.431086 6.558236 4.620462 17 S 4.992501 3.373581 6.196296 5.301950 3.664292 18 H 4.603083 2.097620 6.008492 4.930286 2.710240 19 H 4.872967 1.799439 4.760443 2.431090 1.081065 11 12 13 14 15 11 C 0.000000 12 H 2.639353 0.000000 13 H 4.574178 2.492448 0.000000 14 H 1.080461 2.441436 4.768103 0.000000 15 O 3.385868 4.988176 5.997907 4.113137 0.000000 16 O 3.269410 4.932871 6.785314 3.313958 2.605921 17 S 2.909999 4.374349 5.828803 3.298464 1.411919 18 H 1.080446 3.718528 5.562408 1.795946 3.213392 19 H 4.023441 5.612121 5.932063 5.103657 3.346934 16 17 18 19 16 O 0.000000 17 S 1.411469 0.000000 18 H 3.079792 2.910481 0.000000 19 H 5.431884 4.417169 3.734551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333022 0.6140533 0.5487893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244347826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115636164679E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131113 -0.000106336 -0.000025098 2 6 -0.000364875 -0.000058969 0.000165648 3 6 -0.000379146 0.000072753 0.000266727 4 6 -0.000221619 0.000102770 0.000216943 5 6 0.000018560 0.000039282 -0.000001567 6 6 0.000063688 -0.000066090 -0.000143356 7 1 -0.000052110 0.000017761 0.000044610 8 1 -0.000007491 -0.000016329 -0.000007933 9 1 -0.000044044 -0.000012322 0.000022151 10 6 -0.000576310 0.000129180 0.000436425 11 6 -0.000295369 0.000201128 0.000401674 12 1 0.000013795 0.000009442 -0.000005070 13 1 0.000026256 -0.000003842 -0.000024390 14 1 -0.000017182 0.000020189 0.000037190 15 8 0.000999934 0.000147677 -0.000482225 16 8 -0.000074918 -0.000560400 -0.000157169 17 16 0.001138414 0.000057557 -0.000830941 18 1 -0.000035223 0.000022495 0.000039891 19 1 -0.000061246 0.000004053 0.000046490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138414 RMS 0.000295836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537473 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.19344 # 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 -3.104045 0.239460 -0.609106 2 6 0 -2.320170 1.187859 -0.061075 3 6 0 -1.077709 0.859071 0.657169 4 6 0 -0.718698 -0.578529 0.774650 5 6 0 -1.622962 -1.550157 0.136090 6 6 0 -2.744242 -1.169334 -0.506317 7 1 0 0.620447 1.677742 1.679925 8 1 0 -4.021199 0.484833 -1.141260 9 1 0 -2.572372 2.246645 -0.131659 10 6 0 -0.310716 1.843469 1.156819 11 6 0 0.382219 -1.004050 1.419962 12 1 0 -1.344668 -2.600349 0.221858 13 1 0 -3.417063 -1.891268 -0.967646 14 1 0 0.655407 -2.045695 1.507673 15 8 0 1.727389 1.210772 -0.788068 16 8 0 3.233399 -0.831674 -0.190657 17 16 0 2.142408 -0.137955 -0.756263 18 1 0 1.056801 -0.354072 1.958261 19 1 0 -0.551168 2.892552 1.055711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468483 1.472306 0.000000 4 C 2.876415 2.526514 1.486399 0.000000 5 C 2.439601 2.832262 2.524520 1.472927 0.000000 6 C 1.457643 2.436070 2.871490 2.468351 1.347213 7 H 4.602191 3.452288 2.144758 2.775535 4.223227 8 H 1.088379 2.134138 3.469659 3.963327 3.394753 9 H 2.130592 1.090695 2.186694 3.498444 3.922853 10 C 3.673421 2.439466 1.344235 2.485674 3.778965 11 C 4.221075 3.781646 2.486858 1.345182 2.442808 12 H 3.442445 3.922012 3.496905 2.187504 1.089820 13 H 2.183239 3.392060 3.959414 3.469878 2.133867 14 H 4.882229 4.665930 3.487794 2.139641 2.705136 15 O 4.931351 4.112393 3.175056 3.409842 4.438654 16 O 6.440934 5.910790 4.707768 4.076147 4.920085 17 S 5.262069 4.706981 3.655271 3.274710 4.119299 18 H 4.925068 4.226015 2.778612 2.145626 3.454281 19 H 4.040754 2.698621 2.138019 3.486468 4.661771 6 7 8 9 10 6 C 0.000000 7 H 4.920023 0.000000 8 H 2.184042 5.561205 0.000000 9 H 3.440758 3.714779 2.494469 0.000000 10 C 4.214861 1.080819 4.571077 2.633973 0.000000 11 C 3.675953 2.704875 5.307233 4.658772 2.942409 12 H 2.129989 4.928459 4.305841 5.012543 4.657331 13 H 1.089358 6.004078 2.457840 4.305194 5.301981 14 H 4.047441 3.727583 5.940628 5.615171 4.022697 15 O 5.073437 2.744881 5.804997 4.471225 2.887345 16 O 5.995486 4.077226 7.434113 6.571645 4.640349 17 S 5.000556 3.398255 6.206943 5.320301 3.688325 18 H 4.602904 2.096699 6.008068 4.929746 2.709539 19 H 4.873235 1.799468 4.760768 2.431524 1.081024 11 12 13 14 15 11 C 0.000000 12 H 2.639273 0.000000 13 H 4.574098 2.492497 0.000000 14 H 1.080439 2.441569 4.768235 0.000000 15 O 3.404455 4.998212 6.010015 4.126032 0.000000 16 O 3.279182 4.925147 6.779019 3.317260 2.607020 17 S 2.929905 4.379475 5.833224 3.313012 1.411494 18 H 1.080416 3.718589 5.562316 1.796033 3.231214 19 H 4.023356 5.612211 5.932306 5.103564 3.379309 16 17 18 19 16 O 0.000000 17 S 1.411177 0.000000 18 H 3.095728 2.931534 0.000000 19 H 5.454011 4.441010 3.733728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240554 0.6107674 0.5466702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809445189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117053792231E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122493 -0.000100747 -0.000021172 2 6 -0.000338604 -0.000057058 0.000149671 3 6 -0.000353123 0.000067581 0.000246767 4 6 -0.000205544 0.000095655 0.000200722 5 6 0.000018951 0.000037268 0.000000132 6 6 0.000058528 -0.000061972 -0.000127641 7 1 -0.000049368 0.000016452 0.000041629 8 1 -0.000006983 -0.000015441 -0.000007037 9 1 -0.000040748 -0.000011841 0.000019803 10 6 -0.000538764 0.000118320 0.000402952 11 6 -0.000272990 0.000188302 0.000369099 12 1 0.000013063 0.000009222 -0.000004545 13 1 0.000024398 -0.000003409 -0.000021645 14 1 -0.000015532 0.000019065 0.000033781 15 8 0.000945740 0.000140066 -0.000436097 16 8 -0.000088497 -0.000519595 -0.000149770 17 16 0.001062315 0.000053901 -0.000776347 18 1 -0.000033369 0.000020680 0.000037418 19 1 -0.000056981 0.000003549 0.000042280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062315 RMS 0.000276017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069913 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.46275 # 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 -3.107142 0.236975 -0.609741 2 6 0 -2.327935 1.186768 -0.057532 3 6 0 -1.085936 0.860628 0.662884 4 6 0 -0.723325 -0.576248 0.779418 5 6 0 -1.622565 -1.549440 0.136049 6 6 0 -2.742907 -1.170896 -0.509265 7 1 0 0.607293 1.682198 1.691012 8 1 0 -4.023814 0.480448 -1.143622 9 1 0 -2.583674 2.244821 -0.126163 10 6 0 -0.323265 1.846324 1.166338 11 6 0 0.375850 -0.999680 1.428758 12 1 0 -1.341093 -2.598903 0.220471 13 1 0 -3.411764 -1.893934 -0.974568 14 1 0 0.651318 -2.040672 1.516831 15 8 0 1.743974 1.213427 -0.795638 16 8 0 3.232636 -0.841450 -0.192831 17 16 0 2.151315 -0.137214 -0.763307 18 1 0 1.048243 -0.347968 1.967648 19 1 0 -0.566972 2.894828 1.067461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468561 1.472389 0.000000 4 C 2.876401 2.526556 1.486500 0.000000 5 C 2.439559 2.832288 2.524670 1.472976 0.000000 6 C 1.457691 2.436153 2.871686 2.468405 1.347179 7 H 4.602083 3.452307 2.144540 2.775271 4.222993 8 H 1.088391 2.134123 3.469745 3.963322 3.394702 9 H 2.130566 1.090683 2.186733 3.498486 3.922869 10 C 3.673478 2.439585 1.344146 2.485682 3.779007 11 C 4.220904 3.781543 2.486791 1.345036 2.442744 12 H 3.442439 3.922046 3.497026 2.187508 1.089828 13 H 2.183269 3.392103 3.959588 3.469937 2.133864 14 H 4.882213 4.665933 3.487810 2.139616 2.705256 15 O 4.951903 4.138352 3.203146 3.430933 4.453657 16 O 6.444346 5.920466 4.720104 4.082306 4.917560 17 S 5.273990 4.723847 3.675528 3.291855 4.128607 18 H 4.924665 4.225559 2.778099 2.145334 3.454202 19 H 4.040998 2.698902 2.137984 3.486515 4.661902 6 7 8 9 10 6 C 0.000000 7 H 4.919879 0.000000 8 H 2.184049 5.561161 0.000000 9 H 3.440820 3.714962 2.494441 0.000000 10 C 4.214965 1.080814 4.571170 2.634162 0.000000 11 C 3.675853 2.704591 5.307067 4.658685 2.942340 12 H 2.129977 4.928136 4.305827 5.012566 4.657326 13 H 1.089339 6.003904 2.457819 4.305208 5.302060 14 H 4.047510 3.727202 5.940615 5.615162 4.022610 15 O 5.089117 2.774025 5.824580 4.498945 2.919484 16 O 5.992978 4.100011 7.436900 6.584753 4.660032 17 S 5.008637 3.423149 6.217585 5.338555 3.712345 18 H 4.602731 2.095838 6.007665 4.929241 2.708883 19 H 4.873487 1.799496 4.761079 2.431941 1.080986 11 12 13 14 15 11 C 0.000000 12 H 2.639198 0.000000 13 H 4.574023 2.492544 0.000000 14 H 1.080418 2.441694 4.768357 0.000000 15 O 3.423090 5.008390 6.022403 4.138909 0.000000 16 O 3.288741 4.917159 6.772509 3.320283 2.608066 17 S 2.949792 4.384591 5.837683 3.327487 1.411100 18 H 1.080390 3.718637 5.562221 1.796116 3.249268 19 H 4.023263 5.612284 5.932535 5.103462 3.411556 16 17 18 19 16 O 0.000000 17 S 1.410902 0.000000 18 H 3.111714 2.952846 0.000000 19 H 5.475868 4.464760 3.732959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149436 0.6075140 0.5445533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412603655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375187467E-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 -0.000113650 -0.000095207 -0.000018489 2 6 -0.000313750 -0.000055219 0.000135053 3 6 -0.000328658 0.000062370 0.000228438 4 6 -0.000191232 0.000088413 0.000186916 5 6 0.000018481 0.000035065 0.000002444 6 6 0.000054005 -0.000058149 -0.000113857 7 1 -0.000046611 0.000015171 0.000038627 8 1 -0.000006385 -0.000014557 -0.000006350 9 1 -0.000037642 -0.000011360 0.000017681 10 6 -0.000502613 0.000107925 0.000371353 11 6 -0.000253829 0.000175465 0.000341483 12 1 0.000012255 0.000008937 -0.000003938 13 1 0.000022727 -0.000002990 -0.000019240 14 1 -0.000014229 0.000017926 0.000030971 15 8 0.000893528 0.000132898 -0.000393274 16 8 -0.000101142 -0.000480837 -0.000143528 17 16 0.000993356 0.000052146 -0.000727894 18 1 -0.000031719 0.000018921 0.000035222 19 1 -0.000052893 0.000003083 0.000038381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993356 RMS 0.000257788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693645 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.73206 # 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 -3.110226 0.234454 -0.610362 2 6 0 -2.335644 1.185636 -0.054096 3 6 0 -1.094155 0.862146 0.668547 4 6 0 -0.727955 -0.573984 0.784191 5 6 0 -1.622160 -1.548729 0.136071 6 6 0 -2.741589 -1.172471 -0.512093 7 1 0 0.594067 1.686629 1.702151 8 1 0 -4.026413 0.476021 -1.145963 9 1 0 -2.594871 2.242945 -0.120889 10 6 0 -0.335787 1.849137 1.175737 11 6 0 0.369489 -0.995328 1.437528 12 1 0 -1.337509 -2.597447 0.219181 13 1 0 -3.406509 -1.896610 -0.981267 14 1 0 0.647277 -2.035661 1.525881 15 8 0 1.760750 1.216177 -0.802952 16 8 0 3.231610 -0.851237 -0.195028 17 16 0 2.160219 -0.136428 -0.770428 18 1 0 1.039572 -0.341929 1.977207 19 1 0 -0.582678 2.897050 1.078906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468633 1.472464 0.000000 4 C 2.876381 2.526588 1.486588 0.000000 5 C 2.439518 2.832309 2.524804 1.473020 0.000000 6 C 1.457734 2.436231 2.871866 2.468453 1.347149 7 H 4.601990 3.452332 2.144342 2.775025 4.222772 8 H 1.088403 2.134110 3.469823 3.963310 3.394651 9 H 2.130542 1.090671 2.186770 3.498519 3.922880 10 C 3.673536 2.439703 1.344067 2.485683 3.779041 11 C 4.220738 3.781439 2.486724 1.344902 2.442684 12 H 3.442431 3.922075 3.497132 2.187509 1.089836 13 H 2.183297 3.392144 3.959747 3.469990 2.133862 14 H 4.882190 4.665929 3.487820 2.139595 2.705368 15 O 4.972653 4.164392 3.231274 3.452152 4.468841 16 O 6.447489 5.929842 4.732197 4.088263 4.914794 17 S 5.285902 4.740650 3.695775 3.309055 4.137961 18 H 4.924283 4.225130 2.777621 2.145062 3.454123 19 H 4.041230 2.699170 2.137951 3.486551 4.662017 6 7 8 9 10 6 C 0.000000 7 H 4.919749 0.000000 8 H 2.184053 5.561129 0.000000 9 H 3.440877 3.715143 2.494415 0.000000 10 C 4.215065 1.080809 4.571264 2.634347 0.000000 11 C 3.675759 2.704322 5.306905 4.658595 2.942267 12 H 2.129967 4.927829 4.305813 5.012585 4.657313 13 H 1.089321 6.003744 2.457801 4.305220 5.302134 14 H 4.047573 3.726841 5.940594 5.615144 4.022521 15 O 5.105026 2.803215 5.844376 4.526687 2.951494 16 O 5.990227 4.122703 7.439407 6.597525 4.679459 17 S 5.016756 3.448190 6.228204 5.356696 3.736318 18 H 4.602564 2.095036 6.007282 4.928769 2.708272 19 H 4.873723 1.799522 4.761378 2.432341 1.080949 11 12 13 14 15 11 C 0.000000 12 H 2.639127 0.000000 13 H 4.573951 2.492591 0.000000 14 H 1.080400 2.441811 4.768469 0.000000 15 O 3.441818 5.018734 6.035048 4.151835 0.000000 16 O 3.298141 4.908937 6.765766 3.323126 2.609061 17 S 2.969763 4.389766 5.842187 3.342023 1.410734 18 H 1.080369 3.718674 5.562126 1.796196 3.267579 19 H 4.023163 5.612343 5.932748 5.103352 3.443600 16 17 18 19 16 O 0.000000 17 S 1.410644 0.000000 18 H 3.127783 2.974488 0.000000 19 H 5.497395 4.488374 3.732241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059462 0.6042931 0.5424410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6053253399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607410796E-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 -0.000104764 -0.000089755 -0.000016749 2 6 -0.000290304 -0.000053472 0.000121709 3 6 -0.000305656 0.000057117 0.000211484 4 6 -0.000178483 0.000081087 0.000175180 5 6 0.000017327 0.000032698 0.000005188 6 6 0.000050032 -0.000054619 -0.000101771 7 1 -0.000043830 0.000013936 0.000035619 8 1 -0.000005731 -0.000013685 -0.000005820 9 1 -0.000034718 -0.000010885 0.000015769 10 6 -0.000467683 0.000098061 0.000341246 11 6 -0.000237600 0.000162682 0.000318240 12 1 0.000011400 0.000008595 -0.000003278 13 1 0.000021224 -0.000002583 -0.000017126 14 1 -0.000013237 0.000016771 0.000028686 15 8 0.000843310 0.000126231 -0.000353247 16 8 -0.000112944 -0.000444028 -0.000138448 17 16 0.000930883 0.000051961 -0.000684707 18 1 -0.000030259 0.000017219 0.000033285 19 1 -0.000048966 0.000002667 0.000034740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930883 RMS 0.000240994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416509 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.00136 # 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 -3.113279 0.231902 -0.610986 2 6 0 -2.343280 1.184463 -0.050767 3 6 0 -1.102355 0.863613 0.674159 4 6 0 -0.732603 -0.571751 0.788999 5 6 0 -1.621762 -1.548033 0.136177 6 6 0 -2.740284 -1.174060 -0.514812 7 1 0 0.580826 1.691015 1.713266 8 1 0 -4.028967 0.471563 -1.148314 9 1 0 -2.605945 2.241019 -0.115834 10 6 0 -0.348244 1.851896 1.184980 11 6 0 0.363094 -0.991022 1.446333 12 1 0 -1.333949 -2.595996 0.218021 13 1 0 -3.401293 -1.899291 -0.987768 14 1 0 0.643220 -2.030690 1.534915 15 8 0 1.777694 1.219026 -0.809987 16 8 0 3.230307 -0.861027 -0.197259 17 16 0 2.169131 -0.135574 -0.777649 18 1 0 1.030758 -0.335980 1.986985 19 1 0 -0.598238 2.899207 1.090008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468698 1.472534 0.000000 4 C 2.876357 2.526613 1.486665 0.000000 5 C 2.439476 2.832326 2.524924 1.473060 0.000000 6 C 1.457774 2.436305 2.872033 2.468497 1.347121 7 H 4.601909 3.452362 2.144163 2.774793 4.222563 8 H 1.088414 2.134098 3.469894 3.963294 3.394602 9 H 2.130520 1.090659 2.186805 3.498543 3.922887 10 C 3.673594 2.439817 1.343997 2.485679 3.779068 11 C 4.220577 3.781336 2.486657 1.344779 2.442627 12 H 3.442423 3.922100 3.497226 2.187509 1.089845 13 H 2.183324 3.392183 3.959893 3.470038 2.133861 14 H 4.882161 4.665917 3.487825 2.139576 2.705470 15 O 4.993559 4.190470 3.259400 3.473504 4.484211 16 O 6.450329 5.938886 4.744018 4.094025 4.911795 17 S 5.297798 4.757385 3.716011 3.326364 4.147407 18 H 4.923920 4.224727 2.777176 2.144809 3.454045 19 H 4.041451 2.699423 2.137921 3.486576 4.662117 6 7 8 9 10 6 C 0.000000 7 H 4.919630 0.000000 8 H 2.184057 5.561105 0.000000 9 H 3.440929 3.715322 2.494390 0.000000 10 C 4.215159 1.080805 4.571357 2.634530 0.000000 11 C 3.675670 2.704068 5.306745 4.658502 2.942191 12 H 2.129959 4.927533 4.305800 5.012599 4.657292 13 H 1.089302 6.003595 2.457784 4.305231 5.302202 14 H 4.047629 3.726499 5.940566 5.615117 4.022429 15 O 5.121144 2.832326 5.864340 4.554405 2.983292 16 O 5.987219 4.145211 7.441597 6.609928 4.698570 17 S 5.024927 3.473298 6.238784 5.374713 3.760203 18 H 4.602404 2.094295 6.006916 4.928324 2.707704 19 H 4.873942 1.799547 4.761664 2.432725 1.080914 11 12 13 14 15 11 C 0.000000 12 H 2.639061 0.000000 13 H 4.573883 2.492636 0.000000 14 H 1.080383 2.441920 4.768572 0.000000 15 O 3.460691 5.029266 6.047926 4.164883 0.000000 16 O 3.307447 4.900511 6.758773 3.325892 2.610007 17 S 2.989926 4.395066 5.846748 3.356758 1.410393 18 H 1.080352 3.718701 5.562029 1.796273 3.286184 19 H 4.023059 5.612386 5.932946 5.103239 3.475347 16 17 18 19 16 O 0.000000 17 S 1.410401 0.000000 18 H 3.143980 2.996540 0.000000 19 H 5.518529 4.511802 3.731572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970436 0.6011049 0.5403352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730722283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120756917802E-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 -0.000096022 -0.000084449 -0.000015663 2 6 -0.000268242 -0.000051826 0.000109531 3 6 -0.000284022 0.000051842 0.000195664 4 6 -0.000167117 0.000073704 0.000165224 5 6 0.000015658 0.000030209 0.000008176 6 6 0.000046513 -0.000051374 -0.000091141 7 1 -0.000041039 0.000012757 0.000032642 8 1 -0.000005050 -0.000012831 -0.000005405 9 1 -0.000031977 -0.000010421 0.000014049 10 6 -0.000433900 0.000088789 0.000312425 11 6 -0.000224030 0.000150036 0.000298827 12 1 0.000010521 0.000008206 -0.000002601 13 1 0.000019875 -0.000002190 -0.000015267 14 1 -0.000012518 0.000015600 0.000026859 15 8 0.000795177 0.000120113 -0.000315682 16 8 -0.000123990 -0.000409086 -0.000134514 17 16 0.000874338 0.000053030 -0.000646030 18 1 -0.000028993 0.000015577 0.000031602 19 1 -0.000045181 0.000002315 0.000031304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874338 RMS 0.000225520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251292 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.27067 # 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 -3.116285 0.229323 -0.611625 2 6 0 -2.350832 1.183248 -0.047546 3 6 0 -1.110521 0.865020 0.679713 4 6 0 -0.737285 -0.569567 0.793866 5 6 0 -1.621389 -1.547363 0.136383 6 6 0 -2.738990 -1.175663 -0.517431 7 1 0 0.567631 1.695338 1.724278 8 1 0 -4.031456 0.467084 -1.150697 9 1 0 -2.616875 2.239044 -0.110993 10 6 0 -0.360594 1.854590 1.194029 11 6 0 0.356623 -0.986786 1.455239 12 1 0 -1.330442 -2.594562 0.217020 13 1 0 -3.396109 -1.901974 -0.994095 14 1 0 0.639081 -2.025790 1.544028 15 8 0 1.794786 1.221984 -0.816712 16 8 0 3.228714 -0.870809 -0.199539 17 16 0 2.178063 -0.134631 -0.784992 18 1 0 1.021767 -0.330150 1.997032 19 1 0 -0.613594 2.901293 1.100718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468756 1.472598 0.000000 4 C 2.876329 2.526631 1.486733 0.000000 5 C 2.439434 2.832340 2.525032 1.473095 0.000000 6 C 1.457810 2.436375 2.872187 2.468537 1.347095 7 H 4.601835 3.452394 2.144000 2.774575 4.222361 8 H 1.088424 2.134088 3.469959 3.963273 3.394553 9 H 2.130499 1.090647 2.186838 3.498560 3.922890 10 C 3.673651 2.439928 1.343934 2.485671 3.779087 11 C 4.220419 3.781233 2.486591 1.344664 2.442573 12 H 3.442414 3.922121 3.497307 2.187508 1.089852 13 H 2.183348 3.392219 3.960026 3.470081 2.133860 14 H 4.882126 4.665899 3.487826 2.139559 2.705565 15 O 5.014585 4.216547 3.287480 3.494996 4.499770 16 O 6.452838 5.947569 4.755538 4.099603 4.908571 17 S 5.309674 4.774046 3.736234 3.343832 4.156991 18 H 4.923574 4.224345 2.776762 2.144573 3.453969 19 H 4.041659 2.699663 2.137893 3.486592 4.662202 6 7 8 9 10 6 C 0.000000 7 H 4.919518 0.000000 8 H 2.184059 5.561087 0.000000 9 H 3.440978 3.715496 2.494367 0.000000 10 C 4.215245 1.080800 4.571447 2.634708 0.000000 11 C 3.675585 2.703830 5.306588 4.658407 2.942117 12 H 2.129953 4.927246 4.305787 5.012609 4.657263 13 H 1.089284 6.003453 2.457768 4.305242 5.302264 14 H 4.047678 3.726177 5.940529 5.615083 4.022338 15 O 5.137452 2.861225 5.884430 4.582052 3.014786 16 O 5.983935 4.167439 7.443435 6.621928 4.717305 17 S 5.033165 3.498388 6.249314 5.392591 3.783953 18 H 4.602251 2.093618 6.006567 4.927904 2.707180 19 H 4.874145 1.799568 4.761935 2.433095 1.080880 11 12 13 14 15 11 C 0.000000 12 H 2.638999 0.000000 13 H 4.573817 2.492681 0.000000 14 H 1.080368 2.442022 4.768664 0.000000 15 O 3.479762 5.040008 6.061021 4.178132 0.000000 16 O 3.316723 4.891906 6.751511 3.328694 2.610907 17 S 3.010390 4.400556 5.851377 3.371837 1.410075 18 H 1.080337 3.718722 5.561933 1.796346 3.305123 19 H 4.022955 5.612416 5.933127 5.103123 3.506695 16 17 18 19 16 O 0.000000 17 S 1.410171 0.000000 18 H 3.160356 3.019090 0.000000 19 H 5.539201 4.534984 3.730952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882181 0.5979494 0.5382378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9444352765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121829757959E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087568 -0.000079343 -0.000015026 2 6 -0.000247547 -0.000050279 0.000098439 3 6 -0.000263708 0.000046582 0.000180837 4 6 -0.000156953 0.000066305 0.000156798 5 6 0.000013623 0.000027621 0.000011258 6 6 0.000043369 -0.000048413 -0.000081772 7 1 -0.000038249 0.000011645 0.000029727 8 1 -0.000004374 -0.000012004 -0.000005067 9 1 -0.000029412 -0.000009966 0.000012502 10 6 -0.000401248 0.000080146 0.000284755 11 6 -0.000212886 0.000137619 0.000282753 12 1 0.000009639 0.000007778 -0.000001929 13 1 0.000018661 -0.000001813 -0.000013626 14 1 -0.000012040 0.000014417 0.000025426 15 8 0.000749262 0.000114557 -0.000280407 16 8 -0.000134353 -0.000375965 -0.000131695 17 16 0.000823240 0.000055090 -0.000611183 18 1 -0.000027916 0.000013994 0.000030154 19 1 -0.000041541 0.000002030 0.000028056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823240 RMS 0.000211283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207331 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53997 # 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 -3.119233 0.226718 -0.612290 2 6 0 -2.358283 1.181988 -0.044435 3 6 0 -1.118636 0.866357 0.685204 4 6 0 -0.742013 -0.567447 0.798817 5 6 0 -1.621056 -1.546729 0.136702 6 6 0 -2.737706 -1.177282 -0.519958 7 1 0 0.554547 1.699581 1.735107 8 1 0 -4.033860 0.462595 -1.153129 9 1 0 -2.627641 2.237021 -0.106363 10 6 0 -0.372793 1.857206 1.202836 11 6 0 0.350030 -0.982650 1.464312 12 1 0 -1.327017 -2.593159 0.216200 13 1 0 -3.390955 -1.904653 -1.000269 14 1 0 0.634790 -2.020993 1.553314 15 8 0 1.812005 1.225059 -0.823099 16 8 0 3.226816 -0.880575 -0.201885 17 16 0 2.187026 -0.133578 -0.792477 18 1 0 1.012559 -0.324467 2.007406 19 1 0 -0.628685 2.903301 1.110980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468809 1.472658 0.000000 4 C 2.876299 2.526643 1.486791 0.000000 5 C 2.439393 2.832351 2.525127 1.473127 0.000000 6 C 1.457843 2.436441 2.872328 2.468574 1.347071 7 H 4.601767 3.452427 2.143852 2.774369 4.222164 8 H 1.088433 2.134078 3.470018 3.963248 3.394506 9 H 2.130480 1.090635 2.186869 3.498570 3.922890 10 C 3.673705 2.440036 1.343877 2.485659 3.779097 11 C 4.220265 3.781129 2.486527 1.344558 2.442521 12 H 3.442404 3.922140 3.497377 2.187506 1.089860 13 H 2.183370 3.392254 3.960146 3.470119 2.133860 14 H 4.882083 4.665874 3.487823 2.139544 2.705652 15 O 5.035697 4.242579 3.315465 3.516633 4.515522 16 O 6.454988 5.955862 4.766724 4.105005 4.905127 17 S 5.321529 4.790628 3.756437 3.361508 4.166757 18 H 4.923243 4.223983 2.776377 2.144353 3.453894 19 H 4.041854 2.699891 2.137867 3.486601 4.662273 6 7 8 9 10 6 C 0.000000 7 H 4.919410 0.000000 8 H 2.184060 5.561072 0.000000 9 H 3.441024 3.715667 2.494346 0.000000 10 C 4.215324 1.080795 4.571534 2.634882 0.000000 11 C 3.675503 2.703612 5.306432 4.658308 2.942045 12 H 2.129948 4.926965 4.305775 5.012616 4.657226 13 H 1.089267 6.003314 2.457754 4.305251 5.302317 14 H 4.047719 3.725877 5.940483 5.615040 4.022249 15 O 5.153932 2.889774 5.904610 4.609581 3.045877 16 O 5.980362 4.189292 7.444890 6.633491 4.735597 17 S 5.041485 3.523371 6.259786 5.410316 3.807516 18 H 4.602103 2.093010 6.006230 4.927504 2.706701 19 H 4.874330 1.799587 4.762191 2.433451 1.080848 11 12 13 14 15 11 C 0.000000 12 H 2.638941 0.000000 13 H 4.573753 2.492725 0.000000 14 H 1.080354 2.442117 4.768747 0.000000 15 O 3.499086 5.050980 6.074314 4.191662 0.000000 16 O 3.326039 4.883148 6.743964 3.331648 2.611760 17 S 3.031267 4.406299 5.856088 3.387405 1.409778 18 H 1.080325 3.718737 5.561837 1.796416 3.324441 19 H 4.022853 5.612431 5.933291 5.103009 3.537531 16 17 18 19 16 O 0.000000 17 S 1.409953 0.000000 18 H 3.176974 3.042230 0.000000 19 H 5.559336 4.557852 3.730381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794538 0.5948271 0.5361505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193643054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122831723438E-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 -0.000079532 -0.000074479 -0.000014656 2 6 -0.000228203 -0.000048831 0.000088345 3 6 -0.000244654 0.000041367 0.000166878 4 6 -0.000147830 0.000058944 0.000149691 5 6 0.000011338 0.000024971 0.000014300 6 6 0.000040535 -0.000045742 -0.000073479 7 1 -0.000035484 0.000010606 0.000026906 8 1 -0.000003723 -0.000011211 -0.000004775 9 1 -0.000027020 -0.000009524 0.000011119 10 6 -0.000369778 0.000072160 0.000258222 11 6 -0.000203940 0.000125516 0.000269554 12 1 0.000008775 0.000007324 -0.000001285 13 1 0.000017566 -0.000001454 -0.000012175 14 1 -0.000011773 0.000013232 0.000024335 15 8 0.000705736 0.000109552 -0.000247360 16 8 -0.000144096 -0.000344631 -0.000129940 17 16 0.000777149 0.000057910 -0.000579571 18 1 -0.000027019 0.000012475 0.000028912 19 1 -0.000038047 0.000001814 0.000024980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777149 RMS 0.000198220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297170 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80927 # 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 -3.122112 0.224092 -0.612987 2 6 0 -2.365620 1.180683 -0.041435 3 6 0 -1.126684 0.867615 0.690621 4 6 0 -0.746804 -0.565411 0.803876 5 6 0 -1.620776 -1.546143 0.137148 6 6 0 -2.736432 -1.178919 -0.522399 7 1 0 0.541640 1.703727 1.745670 8 1 0 -4.036168 0.458103 -1.155617 9 1 0 -2.638225 2.234951 -0.101943 10 6 0 -0.384791 1.859736 1.211354 11 6 0 0.343268 -0.978642 1.473616 12 1 0 -1.323698 -2.591803 0.215577 13 1 0 -3.385829 -1.907326 -1.006308 14 1 0 0.630275 -2.016331 1.562867 15 8 0 1.829331 1.228262 -0.829115 16 8 0 3.224600 -0.890314 -0.204315 17 16 0 2.196031 -0.132392 -0.800120 18 1 0 1.003091 -0.318962 2.018167 19 1 0 -0.643444 2.905226 1.120732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468856 1.472712 0.000000 4 C 2.876266 2.526650 1.486842 0.000000 5 C 2.439353 2.832360 2.525210 1.473157 0.000000 6 C 1.457873 2.436503 2.872457 2.468607 1.347050 7 H 4.601701 3.452460 2.143715 2.774175 4.221971 8 H 1.088442 2.134070 3.470071 3.963220 3.394460 9 H 2.130462 1.090622 2.186898 3.498573 3.922886 10 C 3.673755 2.440138 1.343827 2.485644 3.779099 11 C 4.220112 3.781024 2.486465 1.344458 2.442473 12 H 3.442394 3.922156 3.497436 2.187503 1.089868 13 H 2.183390 3.392287 3.960254 3.470153 2.133860 14 H 4.882033 4.665841 3.487817 2.139529 2.705732 15 O 5.056862 4.268526 3.343305 3.538417 4.531471 16 O 6.456753 5.963733 4.777540 4.110238 4.901467 17 S 5.333362 4.807122 3.776606 3.379436 4.176743 18 H 4.922924 4.223637 2.776020 2.144148 3.453822 19 H 4.042036 2.700106 2.137844 3.486603 4.662328 6 7 8 9 10 6 C 0.000000 7 H 4.919302 0.000000 8 H 2.184060 5.561058 0.000000 9 H 3.441066 3.715833 2.494326 0.000000 10 C 4.215393 1.080790 4.571616 2.635052 0.000000 11 C 3.675424 2.703418 5.306276 4.658205 2.941979 12 H 2.129945 4.926687 4.305762 5.012620 4.657179 13 H 1.089249 6.003174 2.457741 4.305259 5.302359 14 H 4.047754 3.725601 5.940427 5.614988 4.022166 15 O 5.170569 2.917831 5.924848 4.636945 3.076461 16 O 5.976485 4.210672 7.445935 6.644582 4.753378 17 S 5.049905 3.548153 6.270197 5.427872 3.830828 18 H 4.601960 2.092477 6.005902 4.927121 2.706269 19 H 4.874497 1.799603 4.762432 2.433794 1.080816 11 12 13 14 15 11 C 0.000000 12 H 2.638887 0.000000 13 H 4.573691 2.492769 0.000000 14 H 1.080341 2.442206 4.768819 0.000000 15 O 3.518719 5.062201 6.087792 4.205556 0.000000 16 O 3.335465 4.874258 6.736118 3.334872 2.612569 17 S 3.052662 4.412351 5.860894 3.403605 1.409499 18 H 1.080315 3.718748 5.561742 1.796483 3.344188 19 H 4.022756 5.612431 5.933434 5.102899 3.567734 16 17 18 19 16 O 0.000000 17 S 1.409746 0.000000 18 H 3.193896 3.066049 0.000000 19 H 5.578856 4.580329 3.729860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707375 0.5917387 0.5340750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978401214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123768441840E-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 -0.000072003 -0.000069912 -0.000014433 2 6 -0.000210194 -0.000047470 0.000079192 3 6 -0.000226841 0.000036227 0.000153736 4 6 -0.000139618 0.000051673 0.000143707 5 6 0.000008926 0.000022299 0.000017239 6 6 0.000037954 -0.000043345 -0.000066125 7 1 -0.000032761 0.000009645 0.000024200 8 1 -0.000003113 -0.000010459 -0.000004521 9 1 -0.000024799 -0.000009091 0.000009880 10 6 -0.000339564 0.000064846 0.000232863 11 6 -0.000196950 0.000113831 0.000258790 12 1 0.000007940 0.000006853 -0.000000677 13 1 0.000016580 -0.000001117 -0.000010895 14 1 -0.000011683 0.000012053 0.000023522 15 8 0.000664758 0.000105051 -0.000216559 16 8 -0.000153260 -0.000315067 -0.000129181 17 16 0.000735633 0.000061298 -0.000550664 18 1 -0.000026299 0.000011021 0.000027852 19 1 -0.000034706 0.000001664 0.000022072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735633 RMS 0.000186282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522439 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.07857 # 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 -3.124912 0.221447 -0.613719 2 6 0 -2.372827 1.179329 -0.038549 3 6 0 -1.134643 0.868784 0.695950 4 6 0 -0.751668 -0.563474 0.809062 5 6 0 -1.620564 -1.545615 0.137729 6 6 0 -2.735170 -1.180574 -0.524757 7 1 0 0.528977 1.707761 1.755885 8 1 0 -4.038368 0.453618 -1.158164 9 1 0 -2.648604 2.232835 -0.097730 10 6 0 -0.396538 1.862169 1.219530 11 6 0 0.336295 -0.974791 1.483210 12 1 0 -1.320509 -2.590507 0.215167 13 1 0 -3.380732 -1.909990 -1.012226 14 1 0 0.625467 -2.011839 1.572775 15 8 0 1.846742 1.231603 -0.834733 16 8 0 3.222052 -0.900016 -0.206847 17 16 0 2.205084 -0.131052 -0.807930 18 1 0 0.993323 -0.313667 2.029370 19 1 0 -0.657801 2.907064 1.129907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468897 1.472762 0.000000 4 C 2.876230 2.526651 1.486886 0.000000 5 C 2.439313 2.832366 2.525283 1.473183 0.000000 6 C 1.457901 2.436562 2.872574 2.468637 1.347030 7 H 4.601637 3.452492 2.143589 2.773992 4.221777 8 H 1.088450 2.134062 3.470118 3.963187 3.394414 9 H 2.130445 1.090610 2.186925 3.498569 3.922880 10 C 3.673799 2.440236 1.343781 2.485628 3.779090 11 C 4.219959 3.780916 2.486405 1.344366 2.442428 12 H 3.442384 3.922169 3.497484 2.187499 1.089875 13 H 2.183409 3.392317 3.960350 3.470184 2.133860 14 H 4.881974 4.665800 3.487808 2.139514 2.705804 15 O 5.078052 4.294346 3.370948 3.560351 4.547618 16 O 6.458109 5.971153 4.787953 4.115310 4.897597 17 S 5.345169 4.823517 3.796723 3.397651 4.186985 18 H 4.922614 4.223304 2.775687 2.143956 3.453752 19 H 4.042204 2.700310 2.137822 3.486601 4.662368 6 7 8 9 10 6 C 0.000000 7 H 4.919193 0.000000 8 H 2.184059 5.561043 0.000000 9 H 3.441106 3.715994 2.494309 0.000000 10 C 4.215450 1.080785 4.571692 2.635217 0.000000 11 C 3.675347 2.703250 5.306118 4.658096 2.941923 12 H 2.129944 4.926410 4.305751 5.012620 4.657122 13 H 1.089231 6.003031 2.457728 4.305266 5.302390 14 H 4.047780 3.725354 5.940359 5.614925 4.022091 15 O 5.187350 2.945256 5.945115 4.664094 3.106431 16 O 5.972292 4.231485 7.446544 6.655168 4.770577 17 S 5.058438 3.572634 6.280541 5.445239 3.853824 18 H 4.601820 2.092028 6.005582 4.926749 2.705885 19 H 4.874645 1.799616 4.762657 2.434128 1.080785 11 12 13 14 15 11 C 0.000000 12 H 2.638839 0.000000 13 H 4.573630 2.492812 0.000000 14 H 1.080329 2.442290 4.768882 0.000000 15 O 3.538713 5.073686 6.101442 4.219897 0.000000 16 O 3.345068 4.865256 6.727959 3.338482 2.613334 17 S 3.074669 4.418761 5.865807 3.420571 1.409239 18 H 1.080306 3.718757 5.561646 1.796548 3.364413 19 H 4.022667 5.612416 5.933557 5.102795 3.597181 16 17 18 19 16 O 0.000000 17 S 1.409550 0.000000 18 H 3.211185 3.090629 0.000000 19 H 5.597680 4.602333 3.729390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620595 0.5886856 0.5320135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798884157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645410598E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065040 -0.000065665 -0.000014277 2 6 -0.000193504 -0.000046196 0.000070925 3 6 -0.000210233 0.000031219 0.000141375 4 6 -0.000132150 0.000044557 0.000138696 5 6 0.000006467 0.000019637 0.000019989 6 6 0.000035599 -0.000041227 -0.000059579 7 1 -0.000030107 0.000008763 0.000021637 8 1 -0.000002555 -0.000009751 -0.000004286 9 1 -0.000022746 -0.000008671 0.000008776 10 6 -0.000310715 0.000058189 0.000208741 11 6 -0.000191682 0.000102669 0.000250021 12 1 0.000007145 0.000006372 -0.000000118 13 1 0.000015687 -0.000000807 -0.000009754 14 1 -0.000011745 0.000010892 0.000022941 15 8 0.000626470 0.000100982 -0.000188050 16 8 -0.000161879 -0.000287248 -0.000129317 17 16 0.000698257 0.000065073 -0.000523990 18 1 -0.000025740 0.000009639 0.000026940 19 1 -0.000031530 0.000001572 0.000019331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698257 RMS 0.000175418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889338 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34786 # 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 -3.127628 0.218784 -0.614489 2 6 0 -2.379891 1.177926 -0.035779 3 6 0 -1.142495 0.869856 0.701179 4 6 0 -0.756615 -0.561654 0.814389 5 6 0 -1.620429 -1.545156 0.138453 6 6 0 -2.733921 -1.182251 -0.527037 7 1 0 0.516624 1.711669 1.765675 8 1 0 -4.040455 0.449148 -1.160767 9 1 0 -2.658759 2.230673 -0.093723 10 6 0 -0.407981 1.864496 1.227313 11 6 0 0.329069 -0.971125 1.493146 12 1 0 -1.317469 -2.589284 0.214977 13 1 0 -3.375665 -1.912642 -1.018035 14 1 0 0.620300 -2.007549 1.583116 15 8 0 1.864218 1.235091 -0.839928 16 8 0 3.219160 -0.909668 -0.209500 17 16 0 2.214188 -0.129538 -0.815910 18 1 0 0.983214 -0.308612 2.041067 19 1 0 -0.671685 2.908810 1.138440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.468932 1.472808 0.000000 4 C 2.876191 2.526647 1.486923 0.000000 5 C 2.439274 2.832369 2.525345 1.473207 0.000000 6 C 1.457928 2.436618 2.872680 2.468663 1.347012 7 H 4.601571 3.452523 2.143473 2.773821 4.221582 8 H 1.088458 2.134054 3.470160 3.963150 3.394370 9 H 2.130430 1.090597 2.186950 3.498558 3.922872 10 C 3.673838 2.440330 1.343740 2.485610 3.779071 11 C 4.219805 3.780805 2.486347 1.344279 2.442385 12 H 3.442373 3.922179 3.497522 2.187495 1.089882 13 H 2.183426 3.392345 3.960434 3.470211 2.133861 14 H 4.881904 4.665749 3.487796 2.139498 2.705869 15 O 5.099238 4.319998 3.398343 3.582433 4.563964 16 O 6.459035 5.978093 4.797924 4.120224 4.893520 17 S 5.356949 4.839797 3.816762 3.416178 4.197508 18 H 4.922311 4.222980 2.775379 2.143777 3.453685 19 H 4.042357 2.700503 2.137801 3.486595 4.662393 6 7 8 9 10 6 C 0.000000 7 H 4.919079 0.000000 8 H 2.184058 5.561024 0.000000 9 H 3.441142 3.716152 2.494293 0.000000 10 C 4.215496 1.080779 4.571762 2.635380 0.000000 11 C 3.675271 2.703115 5.305955 4.657980 2.941879 12 H 2.129944 4.926130 4.305739 5.012618 4.657054 13 H 1.089213 6.002881 2.457716 4.305272 5.302406 14 H 4.047797 3.725139 5.940277 5.614851 4.022026 15 O 5.204260 2.971919 5.965384 4.690984 3.135686 16 O 5.967772 4.251637 7.446697 6.665214 4.787125 17 S 5.067093 3.596713 6.290816 5.462396 3.876429 18 H 4.601684 2.091669 6.005264 4.926385 2.705553 19 H 4.874773 1.799626 4.762867 2.434452 1.080755 11 12 13 14 15 11 C 0.000000 12 H 2.638796 0.000000 13 H 4.573569 2.492856 0.000000 14 H 1.080318 2.442370 4.768934 0.000000 15 O 3.559116 5.085450 6.115253 4.234760 0.000000 16 O 3.354908 4.856160 6.719479 3.342587 2.614058 17 S 3.097367 4.425572 5.870841 3.438420 1.408996 18 H 1.080300 3.718766 5.561551 1.796612 3.385162 19 H 4.022589 5.612385 5.933657 5.102701 3.625753 16 17 18 19 16 O 0.000000 17 S 1.409363 0.000000 18 H 3.228897 3.116037 0.000000 19 H 5.615727 4.623777 3.728972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534139 0.5856696 0.5299681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655918967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125467974909E-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 -0.000058689 -0.000061766 -0.000014114 2 6 -0.000178079 -0.000044991 0.000063457 3 6 -0.000194796 0.000026378 0.000129806 4 6 -0.000125310 0.000037656 0.000134506 5 6 0.000004042 0.000017021 0.000022530 6 6 0.000033440 -0.000039369 -0.000053735 7 1 -0.000027544 0.000007959 0.000019235 8 1 -0.000002058 -0.000009093 -0.000004065 9 1 -0.000020852 -0.000008259 0.000007793 10 6 -0.000283340 0.000052170 0.000185923 11 6 -0.000187870 0.000092120 0.000242794 12 1 0.000006400 0.000005894 0.000000388 13 1 0.000014880 -0.000000525 -0.000008743 14 1 -0.000011921 0.000009771 0.000022534 15 8 0.000590996 0.000097291 -0.000161883 16 8 -0.000169930 -0.000261165 -0.000130254 17 16 0.000664484 0.000069054 -0.000499080 18 1 -0.000025324 0.000008335 0.000026147 19 1 -0.000028528 0.000001520 0.000016763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664484 RMS 0.000165564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394146 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61715 # 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 -3.130252 0.216107 -0.615293 2 6 0 -2.386796 1.176472 -0.033126 3 6 0 -1.150218 0.870822 0.706292 4 6 0 -0.761654 -0.559966 0.819867 5 6 0 -1.620381 -1.544777 0.139323 6 6 0 -2.732688 -1.183951 -0.529238 7 1 0 0.504645 1.715438 1.774969 8 1 0 -4.042425 0.444700 -1.163418 9 1 0 -2.668670 2.228468 -0.089920 10 6 0 -0.419070 1.866709 1.234656 11 6 0 0.321557 -0.967667 1.503464 12 1 0 -1.314594 -2.588148 0.215011 13 1 0 -3.370632 -1.915279 -1.023741 14 1 0 0.614719 -2.003491 1.593953 15 8 0 1.881740 1.238734 -0.844682 16 8 0 3.215915 -0.919257 -0.212293 17 16 0 2.223343 -0.127835 -0.824057 18 1 0 0.972734 -0.303825 2.053297 19 1 0 -0.685031 2.910462 1.146271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468963 1.472850 0.000000 4 C 2.876149 2.526638 1.486955 0.000000 5 C 2.439235 2.832371 2.525396 1.473230 0.000000 6 C 1.457952 2.436671 2.872775 2.468687 1.346995 7 H 4.601503 3.452553 2.143366 2.773662 4.221384 8 H 1.088464 2.134048 3.470196 3.963109 3.394325 9 H 2.130416 1.090584 2.186973 3.498540 3.922861 10 C 3.673869 2.440419 1.343703 2.485592 3.779040 11 C 4.219649 3.780690 2.486291 1.344198 2.442347 12 H 3.442363 3.922188 3.497549 2.187491 1.089889 13 H 2.183441 3.392370 3.960506 3.470235 2.133862 14 H 4.881823 4.665688 3.487781 2.139480 2.705927 15 O 5.120396 4.345446 3.425442 3.604661 4.580508 16 O 6.459512 5.984526 4.807421 4.124985 4.889240 17 S 5.368693 4.855941 3.836690 3.435030 4.208330 18 H 4.922012 4.222663 2.775093 2.143609 3.453622 19 H 4.042496 2.700686 2.137783 3.486586 4.662401 6 7 8 9 10 6 C 0.000000 7 H 4.918959 0.000000 8 H 2.184055 5.561002 0.000000 9 H 3.441177 3.716307 2.494280 0.000000 10 C 4.215528 1.080774 4.571824 2.635540 0.000000 11 C 3.675196 2.703015 5.305787 4.657854 2.941849 12 H 2.129946 4.925846 4.305728 5.012614 4.656973 13 H 1.089195 6.002721 2.457705 4.305277 5.302406 14 H 4.047804 3.724959 5.940179 5.614761 4.021973 15 O 5.221288 2.997701 5.985634 4.717570 3.164131 16 O 5.962918 4.271044 7.446375 6.674690 4.802956 17 S 5.075878 3.620292 6.301016 5.479316 3.898570 18 H 4.601550 2.091410 6.004945 4.926023 2.705275 19 H 4.874879 1.799632 4.763061 2.434771 1.080725 11 12 13 14 15 11 C 0.000000 12 H 2.638760 0.000000 13 H 4.573509 2.492900 0.000000 14 H 1.080307 2.442448 4.768975 0.000000 15 O 3.579968 5.097502 6.129215 4.250213 0.000000 16 O 3.365037 4.846988 6.710671 3.347284 2.614739 17 S 3.120811 4.432810 5.876000 3.457243 1.408768 18 H 1.080294 3.718776 5.561454 1.796674 3.406474 19 H 4.022523 5.612336 5.933733 5.102618 3.653339 16 17 18 19 16 O 0.000000 17 S 1.409185 0.000000 18 H 3.247079 3.142318 0.000000 19 H 5.632923 4.644575 3.728609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447990 0.5826932 0.5279412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550884538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241254521E-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 -0.000052942 -0.000058229 -0.000013932 2 6 -0.000163904 -0.000043848 0.000056764 3 6 -0.000180466 0.000021763 0.000119002 4 6 -0.000118958 0.000031041 0.000130991 5 6 0.000001718 0.000014484 0.000024838 6 6 0.000031468 -0.000037756 -0.000048502 7 1 -0.000025096 0.000007226 0.000016999 8 1 -0.000001624 -0.000008488 -0.000003853 9 1 -0.000019118 -0.000007858 0.000006923 10 6 -0.000257542 0.000046748 0.000164496 11 6 -0.000185209 0.000082292 0.000236682 12 1 0.000005708 0.000005422 0.000000842 13 1 0.000014145 -0.000000276 -0.000007843 14 1 -0.000012191 0.000008703 0.000022248 15 8 0.000558385 0.000093794 -0.000138089 16 8 -0.000177443 -0.000236765 -0.000131891 17 16 0.000633807 0.000073140 -0.000475453 18 1 -0.000025030 0.000007108 0.000025407 19 1 -0.000025707 0.000001498 0.000014369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633807 RMS 0.000156644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041462 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.88644 # 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 -3.132783 0.213415 -0.616128 2 6 0 -2.393530 1.174967 -0.030591 3 6 0 -1.157792 0.871676 0.711275 4 6 0 -0.766787 -0.558422 0.825502 5 6 0 -1.620428 -1.544485 0.140343 6 6 0 -2.731473 -1.185675 -0.531362 7 1 0 0.493096 1.719059 1.783707 8 1 0 -4.044277 0.440279 -1.166108 9 1 0 -2.678319 2.226221 -0.086318 10 6 0 -0.429760 1.868803 1.241515 11 6 0 0.313735 -0.964439 1.514189 12 1 0 -1.311896 -2.587110 0.215273 13 1 0 -3.365637 -1.917900 -1.029347 14 1 0 0.608681 -1.999689 1.605332 15 8 0 1.899294 1.242538 -0.848985 16 8 0 3.212309 -0.928771 -0.215246 17 16 0 2.232540 -0.125928 -0.832356 18 1 0 0.961859 -0.299327 2.066082 19 1 0 -0.697777 2.912019 1.153350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468987 1.472889 0.000000 4 C 2.876103 2.526624 1.486981 0.000000 5 C 2.439197 2.832371 2.525437 1.473250 0.000000 6 C 1.457974 2.436721 2.872858 2.468708 1.346980 7 H 4.601431 3.452582 2.143268 2.773515 4.221179 8 H 1.088470 2.134041 3.470227 3.963062 3.394282 9 H 2.130404 1.090570 2.186996 3.498515 3.922847 10 C 3.673892 2.440503 1.343669 2.485574 3.778996 11 C 4.219488 3.780567 2.486238 1.344123 2.442312 12 H 3.442354 3.922194 3.497566 2.187486 1.089896 13 H 2.183455 3.392394 3.960566 3.470255 2.133863 14 H 4.881728 4.665614 3.487764 2.139461 2.705980 15 O 5.141509 4.370660 3.452206 3.627030 4.597250 16 O 6.459527 5.990429 4.816413 4.129590 4.884761 17 S 5.380391 4.871928 3.856470 3.454201 4.219456 18 H 4.921713 4.222348 2.774828 2.143453 3.453563 19 H 4.042619 2.700860 2.137766 3.486576 4.662392 6 7 8 9 10 6 C 0.000000 7 H 4.918828 0.000000 8 H 2.184052 5.560975 0.000000 9 H 3.441210 3.716460 2.494269 0.000000 10 C 4.215544 1.080767 4.571878 2.635698 0.000000 11 C 3.675121 2.702957 5.305610 4.657716 2.941836 12 H 2.129949 4.925553 4.305718 5.012606 4.656877 13 H 1.089177 6.002547 2.457695 4.305282 5.302388 14 H 4.047802 3.724818 5.940062 5.614656 4.021934 15 O 5.238426 3.022505 6.005849 4.743820 3.191691 16 O 5.957724 4.289632 7.445568 6.683569 4.818012 17 S 5.084790 3.643272 6.311135 5.495973 3.920171 18 H 4.601417 2.091257 6.004621 4.925659 2.705051 19 H 4.874964 1.799634 4.763239 2.435086 1.080697 11 12 13 14 15 11 C 0.000000 12 H 2.638734 0.000000 13 H 4.573449 2.492945 0.000000 14 H 1.080297 2.442527 4.769006 0.000000 15 O 3.601296 5.109852 6.143322 4.266308 0.000000 16 O 3.375492 4.837754 6.701531 3.352648 2.615381 17 S 3.145026 4.440492 5.881289 3.477099 1.408555 18 H 1.080290 3.718791 5.561357 1.796736 3.428374 19 H 4.022473 5.612268 5.933782 5.102548 3.679849 16 17 18 19 16 O 0.000000 17 S 1.409017 0.000000 18 H 3.265759 3.169486 0.000000 19 H 5.649203 4.664644 3.728299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362183 0.5797593 0.5259352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485744311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970033731E-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 -0.000047789 -0.000055060 -0.000013697 2 6 -0.000150920 -0.000042757 0.000050775 3 6 -0.000167176 0.000017429 0.000108966 4 6 -0.000112959 0.000024791 0.000127988 5 6 -0.000000455 0.000012055 0.000026893 6 6 0.000029665 -0.000036370 -0.000043780 7 1 -0.000022778 0.000006563 0.000014935 8 1 -0.000001251 -0.000007935 -0.000003650 9 1 -0.000017534 -0.000007470 0.000006151 10 6 -0.000233415 0.000041873 0.000144508 11 6 -0.000183375 0.000073260 0.000231227 12 1 0.000005074 0.000004964 0.000001243 13 1 0.000013472 -0.000000060 -0.000007035 14 1 -0.000012514 0.000007711 0.000022027 15 8 0.000528617 0.000090412 -0.000116644 16 8 -0.000184363 -0.000214014 -0.000134094 17 16 0.000605601 0.000077155 -0.000452661 18 1 -0.000024824 0.000005969 0.000024693 19 1 -0.000023075 0.000001483 0.000012155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605601 RMS 0.000148556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019813854 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15572 # 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 -3.135218 0.210711 -0.616990 2 6 0 -2.400084 1.173411 -0.028176 3 6 0 -1.165200 0.872416 0.716115 4 6 0 -0.772013 -0.557031 0.831290 5 6 0 -1.620571 -1.544287 0.141511 6 6 0 -2.730279 -1.187427 -0.533407 7 1 0 0.482020 1.722525 1.791841 8 1 0 -4.046016 0.435888 -1.168824 9 1 0 -2.687695 2.223934 -0.082916 10 6 0 -0.440015 1.870774 1.247859 11 6 0 0.305591 -0.961453 1.525328 12 1 0 -1.309381 -2.586178 0.215761 13 1 0 -3.360686 -1.920506 -1.034853 14 1 0 0.602158 -1.996159 1.617273 15 8 0 1.916870 1.246506 -0.852834 16 8 0 3.208337 -0.938200 -0.218376 17 16 0 2.241769 -0.123810 -0.840784 18 1 0 0.950581 -0.295131 2.079424 19 1 0 -0.709878 2.913481 1.159638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469007 1.472925 0.000000 4 C 2.876053 2.526604 1.487004 0.000000 5 C 2.439160 2.832370 2.525468 1.473269 0.000000 6 C 1.457996 2.436769 2.872931 2.468725 1.346966 7 H 4.601354 3.452610 2.143177 2.773380 4.220965 8 H 1.088475 2.134035 3.470252 3.963008 3.394239 9 H 2.130394 1.090557 2.187017 3.498482 3.922832 10 C 3.673907 2.440584 1.343638 2.485556 3.778937 11 C 4.219320 3.780436 2.486187 1.344052 2.442282 12 H 3.442345 3.922199 3.497572 2.187482 1.089902 13 H 2.183468 3.392415 3.960614 3.470271 2.133864 14 H 4.881617 4.665526 3.487745 2.139440 2.706027 15 O 5.162566 4.395623 3.478606 3.649537 4.614189 16 O 6.459070 5.995787 4.824875 4.134039 4.880083 17 S 5.392029 4.887731 3.876059 3.473672 4.230879 18 H 4.921410 4.222032 2.774582 2.143306 3.453508 19 H 4.042728 2.701026 2.137750 3.486563 4.662364 6 7 8 9 10 6 C 0.000000 7 H 4.918686 0.000000 8 H 2.184049 5.560943 0.000000 9 H 3.441241 3.716614 2.494261 0.000000 10 C 4.215544 1.080761 4.571925 2.635858 0.000000 11 C 3.675046 2.702942 5.305421 4.657564 2.941841 12 H 2.129955 4.925248 4.305708 5.012597 4.656763 13 H 1.089159 6.002356 2.457686 4.305286 5.302349 14 H 4.047790 3.724718 5.939925 5.614531 4.021911 15 O 5.255669 3.046259 6.026023 4.769712 3.218312 16 O 5.952186 4.307346 7.444266 6.691833 4.832251 17 S 5.093823 3.665567 6.321164 5.512339 3.941163 18 H 4.601283 2.091217 6.004289 4.925287 2.704885 19 H 4.875025 1.799632 4.763404 2.435401 1.080669 11 12 13 14 15 11 C 0.000000 12 H 2.638718 0.000000 13 H 4.573390 2.492992 0.000000 14 H 1.080288 2.442609 4.769028 0.000000 15 O 3.623115 5.122505 6.157573 4.283080 0.000000 16 O 3.386293 4.828466 6.692057 3.358728 2.615983 17 S 3.170003 4.448619 5.886704 3.498008 1.408358 18 H 1.080287 3.718812 5.561258 1.796798 3.450869 19 H 4.022439 5.612179 5.933802 5.102493 3.705219 16 17 18 19 16 O 0.000000 17 S 1.408857 0.000000 18 H 3.284948 3.197520 0.000000 19 H 5.664518 4.683913 3.728044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276796 0.5768712 0.5239524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462873297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658633455E-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 -0.000043204 -0.000052235 -0.000013392 2 6 -0.000139051 -0.000041710 0.000045421 3 6 -0.000154849 0.000013430 0.000099681 4 6 -0.000107191 0.000018980 0.000125311 5 6 -0.000002426 0.000009758 0.000028694 6 6 0.000028019 -0.000035191 -0.000039481 7 1 -0.000020605 0.000005964 0.000013039 8 1 -0.000000939 -0.000007437 -0.000003450 9 1 -0.000016094 -0.000007098 0.000005469 10 6 -0.000211020 0.000037488 0.000125975 11 6 -0.000182008 0.000065091 0.000225991 12 1 0.000004497 0.000004527 0.000001594 13 1 0.000012852 0.000000120 -0.000006306 14 1 -0.000012858 0.000006812 0.000021820 15 8 0.000501601 0.000087033 -0.000097482 16 8 -0.000190636 -0.000192868 -0.000136735 17 16 0.000579219 0.000080956 -0.000430233 18 1 -0.000024668 0.000004923 0.000023959 19 1 -0.000020642 0.000001456 0.000010124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579219 RMS 0.000141178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021695790 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42500 # 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 -3.137559 0.207993 -0.617872 2 6 0 -2.406454 1.171803 -0.025880 3 6 0 -1.172429 0.873040 0.720799 4 6 0 -0.777329 -0.555797 0.837225 5 6 0 -1.620812 -1.544189 0.142827 6 6 0 -2.729108 -1.189209 -0.535369 7 1 0 0.471453 1.725834 1.799336 8 1 0 -4.047646 0.431527 -1.171551 9 1 0 -2.696792 2.221608 -0.079708 10 6 0 -0.449810 1.872622 1.253665 11 6 0 0.297126 -0.958714 1.536871 12 1 0 -1.307051 -2.585358 0.216471 13 1 0 -3.355783 -1.923100 -1.040255 14 1 0 0.595143 -1.992909 1.629774 15 8 0 1.934468 1.250641 -0.856236 16 8 0 3.203995 -0.947536 -0.221700 17 16 0 2.251011 -0.121477 -0.849312 18 1 0 0.938904 -0.291240 2.093302 19 1 0 -0.721303 2.914849 1.165116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469021 1.472958 0.000000 4 C 2.875998 2.526578 1.487022 0.000000 5 C 2.439124 2.832368 2.525489 1.473286 0.000000 6 C 1.458016 2.436815 2.872992 2.468738 1.346953 7 H 4.601271 3.452638 2.143093 2.773257 4.220740 8 H 1.088479 2.134030 3.470273 3.962948 3.394196 9 H 2.130385 1.090543 2.187037 3.498440 3.922815 10 C 3.673912 2.440663 1.343610 2.485539 3.778862 11 C 4.219144 3.780295 2.486139 1.343987 2.442258 12 H 3.442338 3.922203 3.497568 2.187478 1.089909 13 H 2.183480 3.392434 3.960650 3.470285 2.133866 14 H 4.881489 4.665423 3.487722 2.139417 2.706070 15 O 5.183569 4.420329 3.504630 3.672175 4.631330 16 O 6.458135 6.000590 4.832793 4.138324 4.875207 17 S 5.403591 4.903324 3.895414 3.493406 4.242577 18 H 4.921101 4.221711 2.774353 2.143169 3.453459 19 H 4.042822 2.701187 2.137736 3.486550 4.662318 6 7 8 9 10 6 C 0.000000 7 H 4.918528 0.000000 8 H 2.184045 5.560904 0.000000 9 H 3.441271 3.716769 2.494257 0.000000 10 C 4.215525 1.080754 4.571963 2.636020 0.000000 11 C 3.674970 2.702975 5.305220 4.657394 2.941866 12 H 2.129962 4.924928 4.305700 5.012586 4.656631 13 H 1.089140 6.002144 2.457678 4.305290 5.302288 14 H 4.047768 3.724661 5.939764 5.614385 4.021904 15 O 5.273023 3.068923 6.046161 4.795242 3.243967 16 O 5.946303 4.324152 7.442468 6.699473 4.845646 17 S 5.102960 3.687102 6.331093 5.528390 3.961486 18 H 4.601149 2.091294 6.003943 4.924902 2.704776 19 H 4.875062 1.799627 4.763555 2.435719 1.080642 11 12 13 14 15 11 C 0.000000 12 H 2.638714 0.000000 13 H 4.573332 2.493040 0.000000 14 H 1.080280 2.442696 4.769040 0.000000 15 O 3.645422 5.135469 6.171974 4.300542 0.000000 16 O 3.397439 4.819128 6.682249 3.365543 2.616547 17 S 3.195701 4.457175 5.892237 3.519947 1.408174 18 H 1.080285 3.718842 5.561158 1.796860 3.473949 19 H 4.022423 5.612067 5.933793 5.102452 3.729420 16 17 18 19 16 O 0.000000 17 S 1.408705 0.000000 18 H 3.304633 3.226363 0.000000 19 H 5.678842 4.702323 3.727844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191955 0.5740321 0.5219947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484851247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310790973E-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 -0.000039144 -0.000049741 -0.000013004 2 6 -0.000128224 -0.000040700 0.000040634 3 6 -0.000143387 0.000009818 0.000091103 4 6 -0.000101552 0.000013684 0.000122773 5 6 -0.000004153 0.000007615 0.000030227 6 6 0.000026502 -0.000034198 -0.000035515 7 1 -0.000018588 0.000005424 0.000011306 8 1 -0.000000684 -0.000006992 -0.000003253 9 1 -0.000014786 -0.000006745 0.000004866 10 6 -0.000190388 0.000033541 0.000108898 11 6 -0.000180723 0.000057826 0.000220559 12 1 0.000003980 0.000004115 0.000001898 13 1 0.000012273 0.000000263 -0.000005637 14 1 -0.000013183 0.000006022 0.000021576 15 8 0.000477199 0.000083521 -0.000080463 16 8 -0.000196210 -0.000173233 -0.000139692 17 16 0.000553992 0.000084403 -0.000407721 18 1 -0.000024519 0.000003977 0.000023171 19 1 -0.000018406 0.000001401 0.000008275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553992 RMS 0.000134375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023674859 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69429 # 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 -3.139809 0.205256 -0.618766 2 6 0 -2.412638 1.170143 -0.023700 3 6 0 -1.179470 0.873550 0.725318 4 6 0 -0.782725 -0.554718 0.843290 5 6 0 -1.621146 -1.544192 0.144285 6 6 0 -2.727962 -1.191026 -0.537246 7 1 0 0.461410 1.728988 1.806176 8 1 0 -4.049177 0.427189 -1.174275 9 1 0 -2.705613 2.219243 -0.076689 10 6 0 -0.459131 1.874348 1.258921 11 6 0 0.288354 -0.956215 1.548788 12 1 0 -1.304901 -2.584652 0.217398 13 1 0 -3.350933 -1.925688 -1.045543 14 1 0 0.587647 -1.989933 1.642810 15 8 0 1.952101 1.254942 -0.859203 16 8 0 3.199283 -0.956779 -0.225239 17 16 0 2.260244 -0.118929 -0.857900 18 1 0 0.926848 -0.287645 2.107672 19 1 0 -0.732041 2.916127 1.169780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469029 1.472989 0.000000 4 C 2.875937 2.526546 1.487036 0.000000 5 C 2.439088 2.832365 2.525501 1.473301 0.000000 6 C 1.458036 2.436858 2.873042 2.468748 1.346941 7 H 4.601182 3.452666 2.143016 2.773145 4.220501 8 H 1.088483 2.134025 3.470289 3.962881 3.394154 9 H 2.130379 1.090529 2.187056 3.498389 3.922797 10 C 3.673909 2.440739 1.343583 2.485523 3.778770 11 C 4.218958 3.780142 2.486092 1.343926 2.442240 12 H 3.442331 3.922206 3.497554 2.187474 1.089915 13 H 2.183492 3.392452 3.960673 3.470294 2.133868 14 H 4.881343 4.665303 3.487698 2.139391 2.706110 15 O 5.204536 4.444795 3.530284 3.694946 4.648681 16 O 6.456723 6.004837 4.840159 4.142438 4.870127 17 S 5.415058 4.918681 3.914489 3.513348 4.254520 18 H 4.920783 4.221381 2.774140 2.143042 3.453415 19 H 4.042902 2.701344 2.137723 3.486536 4.662252 6 7 8 9 10 6 C 0.000000 7 H 4.918353 0.000000 8 H 2.184042 5.560860 0.000000 9 H 3.441300 3.716929 2.494256 0.000000 10 C 4.215486 1.080747 4.571995 2.636188 0.000000 11 C 3.674893 2.703057 5.305003 4.657204 2.941912 12 H 2.129972 4.924588 4.305693 5.012573 4.656477 13 H 1.089122 6.001909 2.457672 4.305295 5.302202 14 H 4.047735 3.724648 5.939578 5.614214 4.021913 15 O 5.290501 3.090489 6.066283 4.820426 3.268663 16 O 5.940071 4.340039 7.440175 6.706488 4.858189 17 S 5.112182 3.707816 6.340910 5.544103 3.981091 18 H 4.601013 2.091493 6.003581 4.924499 2.704724 19 H 4.875074 1.799618 4.763695 2.436045 1.080616 11 12 13 14 15 11 C 0.000000 12 H 2.638725 0.000000 13 H 4.573274 2.493090 0.000000 14 H 1.080273 2.442792 4.769044 0.000000 15 O 3.668200 5.148750 6.186542 4.318683 0.000000 16 O 3.408911 4.809737 6.672107 3.373078 2.617075 17 S 3.222040 4.466130 5.897872 3.542850 1.408004 18 H 1.080283 3.718882 5.561057 1.796925 3.497581 19 H 4.022423 5.611931 5.933753 5.102427 3.752456 16 17 18 19 16 O 0.000000 17 S 1.408561 0.000000 18 H 3.324782 3.255922 0.000000 19 H 5.692169 4.719833 3.727695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107821 0.5712453 0.5200637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554253909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929574449E-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 -0.000035577 -0.000047561 -0.000012511 2 6 -0.000118346 -0.000039712 0.000036336 3 6 -0.000132697 0.000006632 0.000083165 4 6 -0.000095950 0.000008965 0.000120181 5 6 -0.000005615 0.000005641 0.000031477 6 6 0.000025097 -0.000033363 -0.000031797 7 1 -0.000016732 0.000004938 0.000009728 8 1 -0.000000479 -0.000006599 -0.000003052 9 1 -0.000013598 -0.000006414 0.000004327 10 6 -0.000171518 0.000029986 0.000093255 11 6 -0.000179141 0.000051481 0.000214564 12 1 0.000003520 0.000003731 0.000002159 13 1 0.000011724 0.000000369 -0.000005016 14 1 -0.000013453 0.000005350 0.000021254 15 8 0.000455208 0.000079771 -0.000065406 16 8 -0.000201029 -0.000155016 -0.000142847 17 16 0.000529292 0.000087354 -0.000384722 18 1 -0.000024335 0.000003136 0.000022300 19 1 -0.000016370 0.000001309 0.000006605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529292 RMS 0.000128004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741226 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96357 # 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 -3.141975 0.202497 -0.619664 2 6 0 -2.418642 1.168430 -0.021635 3 6 0 -1.186321 0.873951 0.729664 4 6 0 -0.788187 -0.553791 0.849467 5 6 0 -1.621568 -1.544297 0.145881 6 6 0 -2.726841 -1.192883 -0.539030 7 1 0 0.451895 1.731997 1.812355 8 1 0 -4.050622 0.422866 -1.176979 9 1 0 -2.714166 2.216838 -0.073855 10 6 0 -0.467981 1.875959 1.263628 11 6 0 0.279304 -0.953944 1.561032 12 1 0 -1.302920 -2.584062 0.218537 13 1 0 -3.346139 -1.928279 -1.050703 14 1 0 0.579703 -1.987218 1.656333 15 8 0 1.969794 1.259409 -0.861749 16 8 0 3.194197 -0.965934 -0.229011 17 16 0 2.269441 -0.116173 -0.866504 18 1 0 0.914447 -0.284326 2.122472 19 1 0 -0.742103 2.917321 1.173641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469032 1.473018 0.000000 4 C 2.875871 2.526508 1.487047 0.000000 5 C 2.439054 2.832362 2.525503 1.473316 0.000000 6 C 1.458055 2.436901 2.873080 2.468753 1.346931 7 H 4.601085 3.452695 2.142945 2.773045 4.220246 8 H 1.088486 2.134021 3.470300 3.962805 3.394112 9 H 2.130375 1.090514 2.187075 3.498328 3.922778 10 C 3.673895 2.440815 1.343559 2.485507 3.778660 11 C 4.218760 3.779975 2.486047 1.343869 2.442229 12 H 3.442327 3.922208 3.497528 2.187470 1.089921 13 H 2.183503 3.392468 3.960683 3.470300 2.133870 14 H 4.881178 4.665164 3.487670 2.139362 2.706148 15 O 5.225500 4.469053 3.555593 3.717851 4.666258 16 O 6.454836 6.008533 4.846975 4.146367 4.864837 17 S 5.426407 4.933774 3.933242 3.533434 4.266663 18 H 4.920453 4.221039 2.773941 2.142922 3.453376 19 H 4.042969 2.701497 2.137711 3.486521 4.662165 6 7 8 9 10 6 C 0.000000 7 H 4.918159 0.000000 8 H 2.184038 5.560809 0.000000 9 H 3.441329 3.717095 2.494260 0.000000 10 C 4.215426 1.080739 4.572019 2.636363 0.000000 11 C 3.674814 2.703188 5.304768 4.656992 2.941978 12 H 2.129985 4.924225 4.305688 5.012559 4.656300 13 H 1.089103 6.001648 2.457667 4.305301 5.302089 14 H 4.047693 3.724679 5.939366 5.614019 4.021939 15 O 5.308132 3.110979 6.086426 4.845300 3.292432 16 O 5.933490 4.355023 7.437392 6.712887 4.869894 17 S 5.121462 3.727665 6.350602 5.559457 3.999941 18 H 4.600874 2.091814 6.003200 4.924074 2.704728 19 H 4.875060 1.799605 4.763824 2.436382 1.080591 11 12 13 14 15 11 C 0.000000 12 H 2.638752 0.000000 13 H 4.573218 2.493143 0.000000 14 H 1.080267 2.442898 4.769041 0.000000 15 O 3.691417 5.162359 6.201306 4.337474 0.000000 16 O 3.420672 4.800281 6.661627 3.381290 2.617569 17 S 3.248914 4.475440 5.903592 3.566614 1.407848 18 H 1.080282 3.718934 5.560954 1.796991 3.521711 19 H 4.022442 5.611770 5.933680 5.102418 3.774370 16 17 18 19 16 O 0.000000 17 S 1.408426 0.000000 18 H 3.345343 3.286071 0.000000 19 H 5.704520 4.736420 3.727598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024584 0.5685137 0.5181600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673481481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517352734E-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 -0.000032459 -0.000045665 -0.000011902 2 6 -0.000109327 -0.000038738 0.000032455 3 6 -0.000122694 0.000003899 0.000075801 4 6 -0.000090325 0.000004871 0.000117335 5 6 -0.000006783 0.000003847 0.000032444 6 6 0.000023766 -0.000032660 -0.000028254 7 1 -0.000015040 0.000004504 0.000008293 8 1 -0.000000320 -0.000006255 -0.000002847 9 1 -0.000012519 -0.000006105 0.000003841 10 6 -0.000154363 0.000026788 0.000078991 11 6 -0.000176911 0.000046047 0.000207726 12 1 0.000003116 0.000003380 0.000002376 13 1 0.000011191 0.000000438 -0.000004427 14 1 -0.000013634 0.000004800 0.000020820 15 8 0.000435396 0.000075636 -0.000052084 16 8 -0.000205065 -0.000138076 -0.000146105 17 16 0.000504572 0.000089708 -0.000360903 18 1 -0.000024071 0.000002405 0.000021326 19 1 -0.000014530 0.000001177 0.000005115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504572 RMS 0.000121934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027901837 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23285 # 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 -3.144066 0.199706 -0.620557 2 6 0 -2.424475 1.166662 -0.019682 3 6 0 -1.192983 0.874250 0.733832 4 6 0 -0.793701 -0.553003 0.855731 5 6 0 -1.622067 -1.544502 0.147610 6 6 0 -2.725746 -1.194787 -0.540714 7 1 0 0.442896 1.734873 1.817881 8 1 0 -4.051996 0.418542 -1.179649 9 1 0 -2.722468 2.214391 -0.071203 10 6 0 -0.476371 1.877465 1.267794 11 6 0 0.270013 -0.951876 1.573544 12 1 0 -1.301092 -2.583585 0.219880 13 1 0 -3.341406 -1.930887 -1.055716 14 1 0 0.571358 -1.984737 1.670276 15 8 0 1.987586 1.264041 -0.863891 16 8 0 3.188734 -0.975011 -0.233038 17 16 0 2.278571 -0.113215 -0.875079 18 1 0 0.901749 -0.281252 2.137618 19 1 0 -0.751514 2.918439 1.176726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469029 1.473044 0.000000 4 C 2.875798 2.526464 1.487056 0.000000 5 C 2.439022 2.832359 2.525496 1.473329 0.000000 6 C 1.458074 2.436941 2.873107 2.468754 1.346922 7 H 4.600979 3.452726 2.142880 2.772955 4.219973 8 H 1.088489 2.134017 3.470307 3.962721 3.394070 9 H 2.130373 1.090499 2.187094 3.498259 3.922759 10 C 3.673873 2.440890 1.343536 2.485491 3.778530 11 C 4.218549 3.779794 2.486003 1.343816 2.442225 12 H 3.442325 3.922210 3.497492 2.187468 1.089927 13 H 2.183514 3.392483 3.960681 3.470302 2.133873 14 H 4.880992 4.665007 3.487640 2.139330 2.706184 15 O 5.246510 4.493156 3.580597 3.740896 4.684084 16 O 6.452480 6.011689 4.853252 4.150096 4.859323 17 S 5.437619 4.948579 3.951629 3.553586 4.278955 18 H 4.920109 4.220684 2.773753 2.142810 3.453344 19 H 4.043024 2.701650 2.137700 3.486506 4.662058 6 7 8 9 10 6 C 0.000000 7 H 4.917944 0.000000 8 H 2.184035 5.560752 0.000000 9 H 3.441358 3.717270 2.494268 0.000000 10 C 4.215344 1.080731 4.572037 2.636547 0.000000 11 C 3.674734 2.703369 5.304515 4.656756 2.942064 12 H 2.130000 4.923837 4.305685 5.012545 4.656098 13 H 1.089085 6.001357 2.457664 4.305308 5.301949 14 H 4.047641 3.724753 5.939126 5.613796 4.021981 15 O 5.325954 3.130439 6.106645 4.869920 3.315336 16 O 5.926554 4.369139 7.434126 6.718689 4.880790 17 S 5.130769 3.746621 6.360158 5.574438 4.018012 18 H 4.600732 2.092257 6.002796 4.923624 2.704787 19 H 4.875021 1.799589 4.763945 2.436733 1.080567 11 12 13 14 15 11 C 0.000000 12 H 2.638797 0.000000 13 H 4.573163 2.493199 0.000000 14 H 1.080263 2.443018 4.769031 0.000000 15 O 3.715028 5.176310 6.216310 4.356863 0.000000 16 O 3.432668 4.790740 6.650807 3.390105 2.618031 17 S 3.276189 4.485048 5.909375 3.591101 1.407704 18 H 1.080281 3.719000 5.560849 1.797060 3.546270 19 H 4.022477 5.611582 5.933574 5.102422 3.795236 16 17 18 19 16 O 0.000000 17 S 1.408299 0.000000 18 H 3.366247 3.316659 0.000000 19 H 5.715938 4.752078 3.727548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942459 0.5658401 0.5162836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844692117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075831569E-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 -0.000029748 -0.000044021 -0.000011168 2 6 -0.000101077 -0.000037772 0.000028917 3 6 -0.000113295 0.000001628 0.000068925 4 6 -0.000084635 0.000001436 0.000114079 5 6 -0.000007648 0.000002238 0.000033117 6 6 0.000022481 -0.000032067 -0.000024829 7 1 -0.000013509 0.000004117 0.000006991 8 1 -0.000000204 -0.000005958 -0.000002631 9 1 -0.000011537 -0.000005819 0.000003400 10 6 -0.000138855 0.000023924 0.000066045 11 6 -0.000173742 0.000041490 0.000199846 12 1 0.000002764 0.000003063 0.000002557 13 1 0.000010664 0.000000470 -0.000003859 14 1 -0.000013697 0.000004367 0.000020252 15 8 0.000417509 0.000070973 -0.000040246 16 8 -0.000208303 -0.000122265 -0.000149382 17 16 0.000479408 0.000091404 -0.000336052 18 1 -0.000023696 0.000001785 0.000020241 19 1 -0.000012881 0.000001008 0.000003795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479408 RMS 0.000116054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174389 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.50214 # 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 -3.146095 0.196873 -0.621435 2 6 0 -2.430152 1.164838 -0.017841 3 6 0 -1.199462 0.874455 0.737815 4 6 0 -0.799246 -0.552341 0.862052 5 6 0 -1.622631 -1.544806 0.149464 6 6 0 -2.724680 -1.196748 -0.542288 7 1 0 0.434390 1.737635 1.822769 8 1 0 -4.053318 0.414197 -1.182267 9 1 0 -2.730540 2.211897 -0.068728 10 6 0 -0.484326 1.878877 1.271432 11 6 0 0.260530 -0.949982 1.586253 12 1 0 -1.299396 -2.583215 0.221423 13 1 0 -3.336739 -1.933527 -1.060560 14 1 0 0.562676 -1.982457 1.684560 15 8 0 2.005528 1.268837 -0.865640 16 8 0 3.182892 -0.984029 -0.237345 17 16 0 2.287602 -0.110066 -0.883576 18 1 0 0.888811 -0.278384 2.153019 19 1 0 -0.760317 2.919489 1.179068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469020 1.473069 0.000000 4 C 2.875719 2.526414 1.487063 0.000000 5 C 2.438990 2.832357 2.525481 1.473340 0.000000 6 C 1.458092 2.436981 2.873123 2.468750 1.346914 7 H 4.600865 3.452759 2.142821 2.772874 4.219681 8 H 1.088492 2.134015 3.470309 3.962628 3.394030 9 H 2.130374 1.090484 2.187112 3.498179 3.922739 10 C 3.673840 2.440966 1.343514 2.485475 3.778380 11 C 4.218324 3.779596 2.485960 1.343767 2.442228 12 H 3.442324 3.922213 3.497447 2.187466 1.089933 13 H 2.183525 3.392496 3.960665 3.470300 2.133876 14 H 4.880786 4.664831 3.487607 2.139295 2.706220 15 O 5.267634 4.517171 3.605352 3.764090 4.702187 16 O 6.449661 6.014322 4.859005 4.153607 4.853570 17 S 5.448669 4.963072 3.969611 3.573718 4.291337 18 H 4.919749 4.220312 2.773576 2.142705 3.453317 19 H 4.043067 2.701803 2.137689 3.486491 4.661931 6 7 8 9 10 6 C 0.000000 7 H 4.917705 0.000000 8 H 2.184032 5.560688 0.000000 9 H 3.441388 3.717455 2.494280 0.000000 10 C 4.215238 1.080723 4.572048 2.636742 0.000000 11 C 3.674651 2.703600 5.304241 4.656494 2.942170 12 H 2.130019 4.923421 4.305684 5.012530 4.655870 13 H 1.089067 6.001037 2.457663 4.305316 5.301780 14 H 4.047579 3.724869 5.938859 5.613545 4.022038 15 O 5.344019 3.148935 6.127012 4.894361 3.337454 16 O 5.919260 4.382441 7.430387 6.723916 4.890923 17 S 5.140071 3.764665 6.369563 5.589028 4.035287 18 H 4.600586 2.092820 6.002369 4.923145 2.704898 19 H 4.874956 1.799570 4.764058 2.437101 1.080544 11 12 13 14 15 11 C 0.000000 12 H 2.638860 0.000000 13 H 4.573109 2.493259 0.000000 14 H 1.080260 2.443152 4.769016 0.000000 15 O 3.738978 5.190620 6.231609 4.376786 0.000000 16 O 3.444832 4.781084 6.639640 3.399427 2.618463 17 S 3.303715 4.494891 5.915196 3.616149 1.407573 18 H 1.080280 3.719081 5.560743 1.797132 3.571169 19 H 4.022528 5.611367 5.933435 5.102441 3.815151 16 17 18 19 16 O 0.000000 17 S 1.408179 0.000000 18 H 3.387415 3.347515 0.000000 19 H 5.726480 4.766814 3.727545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861673 0.5632271 0.5144339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069878823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606152430E-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 -0.000027411 -0.000042603 -0.000010303 2 6 -0.000093508 -0.000036797 0.000025664 3 6 -0.000104441 -0.000000182 0.000062459 4 6 -0.000078867 -0.000001334 0.000110293 5 6 -0.000008205 0.000000814 0.000033495 6 6 0.000021212 -0.000031561 -0.000021475 7 1 -0.000012131 0.000003776 0.000005810 8 1 -0.000000126 -0.000005702 -0.000002405 9 1 -0.000010640 -0.000005557 0.000002993 10 6 -0.000124902 0.000021380 0.000054342 11 6 -0.000169427 0.000037755 0.000190843 12 1 0.000002463 0.000002781 0.000002698 13 1 0.000010132 0.000000464 -0.000003305 14 1 -0.000013621 0.000004043 0.000019540 15 8 0.000401282 0.000065622 -0.000029634 16 8 -0.000210742 -0.000107424 -0.000152597 17 16 0.000453525 0.000092437 -0.000310103 18 1 -0.000023180 0.000001278 0.000019047 19 1 -0.000011415 0.000000810 0.000002640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453525 RMS 0.000110285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032588526 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.77143 # 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 -3.148076 0.193983 -0.622288 2 6 0 -2.435688 1.162952 -0.016109 3 6 0 -1.205765 0.874578 0.741607 4 6 0 -0.804802 -0.551788 0.868401 5 6 0 -1.623247 -1.545204 0.151438 6 6 0 -2.723643 -1.198775 -0.543740 7 1 0 0.426349 1.740308 1.827040 8 1 0 -4.054609 0.409808 -1.184814 9 1 0 -2.738409 2.209351 -0.066433 10 6 0 -0.491876 1.880211 1.274561 11 6 0 0.250911 -0.948225 1.599083 12 1 0 -1.297808 -2.582947 0.223158 13 1 0 -3.332142 -1.936221 -1.065207 14 1 0 0.553732 -1.980338 1.699095 15 8 0 2.023682 1.273797 -0.867001 16 8 0 3.176662 -0.993011 -0.241955 17 16 0 2.296498 -0.106738 -0.891945 18 1 0 0.875699 -0.275673 2.168569 19 1 0 -0.768565 2.920481 1.180708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469005 1.473093 0.000000 4 C 2.875632 2.526357 1.487067 0.000000 5 C 2.438960 2.832356 2.525458 1.473351 0.000000 6 C 1.458111 2.437020 2.873128 2.468741 1.346906 7 H 4.600743 3.452795 2.142767 2.772801 4.219369 8 H 1.088494 2.134012 3.470306 3.962525 3.393989 9 H 2.130377 1.090469 2.187131 3.498090 3.922720 10 C 3.673798 2.441043 1.343493 2.485459 3.778210 11 C 4.218085 3.779382 2.485917 1.343722 2.442238 12 H 3.442327 3.922217 3.497391 2.187465 1.089939 13 H 2.183536 3.392509 3.960638 3.470295 2.133880 14 H 4.880560 4.664636 3.487572 2.139257 2.706256 15 O 5.288946 4.541176 3.629920 3.787440 4.720601 16 O 6.446388 6.016449 4.864253 4.156877 4.847557 17 S 5.459536 4.977226 3.987144 3.593737 4.303747 18 H 4.919372 4.219922 2.773408 2.142606 3.453297 19 H 4.043100 2.701958 2.137679 3.486475 4.661783 6 7 8 9 10 6 C 0.000000 7 H 4.917444 0.000000 8 H 2.184030 5.560619 0.000000 9 H 3.441418 3.717651 2.494297 0.000000 10 C 4.215110 1.080715 4.572054 2.636950 0.000000 11 C 3.674566 2.703877 5.303946 4.656207 2.942295 12 H 2.130040 4.922976 4.305685 5.012516 4.655615 13 H 1.089049 6.000685 2.457665 4.305326 5.301583 14 H 4.047510 3.725024 5.938564 5.613267 4.022110 15 O 5.362388 3.166538 6.147610 4.918706 3.358878 16 O 5.911600 4.394997 7.426182 6.728595 4.900347 17 S 5.149331 3.781787 6.378805 5.603215 4.051758 18 H 4.600435 2.093499 6.001917 4.922637 2.705060 19 H 4.874866 1.799549 4.764165 2.437489 1.080522 11 12 13 14 15 11 C 0.000000 12 H 2.638942 0.000000 13 H 4.573057 2.493322 0.000000 14 H 1.080259 2.443302 4.768997 0.000000 15 O 3.763199 5.205306 6.247268 4.397158 0.000000 16 O 3.457086 4.771280 6.628116 3.409143 2.618867 17 S 3.331327 4.504897 5.921032 3.641579 1.407454 18 H 1.080278 3.719176 5.560635 1.797207 3.596305 19 H 4.022594 5.611125 5.933264 5.102473 3.834231 16 17 18 19 16 O 0.000000 17 S 1.408068 0.000000 18 H 3.408758 3.378454 0.000000 19 H 5.736219 4.780644 3.727584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782471 0.5606772 0.5126100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0351042771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109037291E-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=1.76D-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 -0.000025415 -0.000041384 -0.000009310 2 6 -0.000086544 -0.000035805 0.000022651 3 6 -0.000096080 -0.000001554 0.000056327 4 6 -0.000073037 -0.000003448 0.000105911 5 6 -0.000008449 -0.000000427 0.000033580 6 6 0.000019934 -0.000031116 -0.000018175 7 1 -0.000010900 0.000003479 0.000004744 8 1 -0.000000083 -0.000005486 -0.000002169 9 1 -0.000009818 -0.000005317 0.000002615 10 6 -0.000112396 0.000019152 0.000043801 11 6 -0.000163849 0.000034773 0.000180731 12 1 0.000002208 0.000002535 0.000002803 13 1 0.000009589 0.000000422 -0.000002765 14 1 -0.000013395 0.000003818 0.000018687 15 8 0.000386453 0.000059411 -0.000019992 16 8 -0.000212406 -0.000093395 -0.000155692 17 16 0.000426818 0.000092867 -0.000283138 18 1 -0.000022509 0.000000878 0.000017753 19 1 -0.000010122 0.000000597 0.000001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426818 RMS 0.000104585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035188440 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.04071 # 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 -3.150023 0.191023 -0.623103 2 6 0 -2.441101 1.161003 -0.014487 3 6 0 -1.211901 0.874630 0.745201 4 6 0 -0.810344 -0.551325 0.874743 5 6 0 -1.623899 -1.545692 0.153525 6 6 0 -2.722638 -1.200880 -0.545056 7 1 0 0.418737 1.742916 1.830714 8 1 0 -4.055894 0.405347 -1.187272 9 1 0 -2.746102 2.206746 -0.064317 10 6 0 -0.499056 1.881483 1.277197 11 6 0 0.241218 -0.946568 1.611951 12 1 0 -1.296301 -2.582774 0.225079 13 1 0 -3.327624 -1.938990 -1.069626 14 1 0 0.544608 -1.978336 1.713787 15 8 0 2.042112 1.278918 -0.867972 16 8 0 3.170037 -1.001981 -0.246899 17 16 0 2.305220 -0.103242 -0.900138 18 1 0 0.862487 -0.273070 2.184160 19 1 0 -0.776319 2.921428 1.181685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468985 1.473115 0.000000 4 C 2.875539 2.526295 1.487071 0.000000 5 C 2.438931 2.832356 2.525427 1.473361 0.000000 6 C 1.458130 2.437059 2.873122 2.468728 1.346900 7 H 4.600613 3.452834 2.142718 2.772736 4.219036 8 H 1.088497 2.134010 3.470299 3.962414 3.393949 9 H 2.130383 1.090453 2.187150 3.497992 3.922701 10 C 3.673747 2.441122 1.343473 2.485443 3.778020 11 C 4.217831 3.779152 2.485875 1.343680 2.442256 12 H 3.442332 3.922221 3.497326 2.187464 1.089945 13 H 2.183548 3.392521 3.960598 3.470286 2.133884 14 H 4.880315 4.664422 3.487535 2.139217 2.706292 15 O 5.310531 4.565253 3.654364 3.810951 4.739357 16 O 6.442666 6.018088 4.869016 4.159880 4.841258 17 S 5.470194 4.991018 4.004187 3.613547 4.316114 18 H 4.918978 4.219515 2.773249 2.142514 3.453283 19 H 4.043123 2.702115 2.137670 3.486458 4.661616 6 7 8 9 10 6 C 0.000000 7 H 4.917159 0.000000 8 H 2.184028 5.560545 0.000000 9 H 3.441449 3.717860 2.494318 0.000000 10 C 4.214959 1.080706 4.572055 2.637171 0.000000 11 C 3.674479 2.704200 5.303631 4.655894 2.942438 12 H 2.130065 4.922501 4.305689 5.012502 4.655334 13 H 1.089031 6.000302 2.457668 4.305339 5.301357 14 H 4.047432 3.725216 5.938241 5.612962 4.022195 15 O 5.381126 3.183323 6.168530 4.943047 3.379700 16 O 5.903564 4.406880 7.421520 6.732753 4.909122 17 S 5.158513 3.797982 6.387870 5.616983 4.067418 18 H 4.600280 2.094288 6.001441 4.922099 2.705270 19 H 4.874753 1.799524 4.764267 2.437896 1.080501 11 12 13 14 15 11 C 0.000000 12 H 2.639043 0.000000 13 H 4.573006 2.493389 0.000000 14 H 1.080260 2.443469 4.768974 0.000000 15 O 3.787614 5.220385 6.263358 4.417884 0.000000 16 O 3.469347 4.761286 6.616227 3.419128 2.619245 17 S 3.358853 4.514991 5.926857 3.667197 1.407347 18 H 1.080277 3.719287 5.560526 1.797284 3.621559 19 H 4.022674 5.610857 5.933062 5.102516 3.852595 16 17 18 19 16 O 0.000000 17 S 1.407963 0.000000 18 H 3.430182 3.409284 0.000000 19 H 5.745235 4.793590 3.727662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705109 0.5581934 0.5108108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690466388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584957093E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023726 -0.000040337 -0.000008204 2 6 -0.000080124 -0.000034791 0.000019843 3 6 -0.000088182 -0.000002511 0.000050494 4 6 -0.000067169 -0.000004930 0.000100918 5 6 -0.000008400 -0.000001494 0.000033375 6 6 0.000018635 -0.000030709 -0.000014929 7 1 -0.000009805 0.000003226 0.000003778 8 1 -0.000000070 -0.000005304 -0.000001920 9 1 -0.000009064 -0.000005098 0.000002262 10 6 -0.000101216 0.000017232 0.000034330 11 6 -0.000156999 0.000032462 0.000169635 12 1 0.000001996 0.000002323 0.000002874 13 1 0.000009030 0.000000345 -0.000002237 14 1 -0.000013016 0.000003675 0.000017701 15 8 0.000372774 0.000052130 -0.000011090 16 8 -0.000213341 -0.000080017 -0.000158616 17 16 0.000399349 0.000092838 -0.000255374 18 1 -0.000021680 0.000000585 0.000016384 19 1 -0.000008991 0.000000377 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399349 RMS 0.000098952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038036957 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.31000 # 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 -3.151954 0.187976 -0.623868 2 6 0 -2.446410 1.158984 -0.012976 3 6 0 -1.217879 0.874624 0.748587 4 6 0 -0.815845 -0.550932 0.881042 5 6 0 -1.624569 -1.546264 0.155718 6 6 0 -2.721667 -1.203075 -0.546221 7 1 0 0.411519 1.745492 1.833806 8 1 0 -4.057198 0.400785 -1.189620 9 1 0 -2.753650 2.204076 -0.062385 10 6 0 -0.505903 1.882712 1.279355 11 6 0 0.231518 -0.944967 1.624772 12 1 0 -1.294846 -2.582686 0.227180 13 1 0 -3.323191 -1.941858 -1.073781 14 1 0 0.535395 -1.976403 1.728536 15 8 0 2.060886 1.284195 -0.868536 16 8 0 3.163004 -1.010968 -0.252206 17 16 0 2.313729 -0.099590 -0.908109 18 1 0 0.849254 -0.270520 2.199680 19 1 0 -0.783642 2.922343 1.182038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468960 1.473135 0.000000 4 C 2.875438 2.526227 1.487073 0.000000 5 C 2.438904 2.832358 2.525389 1.473369 0.000000 6 C 1.458149 2.437097 2.873107 2.468710 1.346894 7 H 4.600474 3.452876 2.142674 2.772678 4.218684 8 H 1.088499 2.134009 3.470289 3.962294 3.393910 9 H 2.130391 1.090437 2.187169 3.497886 3.922683 10 C 3.673687 2.441203 1.343453 2.485426 3.777811 11 C 4.217562 3.778906 2.485833 1.343640 2.442281 12 H 3.442339 3.922228 3.497253 2.187465 1.089951 13 H 2.183561 3.392533 3.960547 3.470273 2.133888 14 H 4.880050 4.664191 3.487496 2.139174 2.706330 15 O 5.332472 4.589485 3.678741 3.834618 4.758484 16 O 6.438501 6.019257 4.873313 4.162587 4.834645 17 S 5.480619 5.004418 4.020696 3.633044 4.328370 18 H 4.918568 4.219091 2.773097 2.142426 3.453274 19 H 4.043138 2.702275 2.137661 3.486441 4.661431 6 7 8 9 10 6 C 0.000000 7 H 4.916852 0.000000 8 H 2.184027 5.560466 0.000000 9 H 3.441482 3.718082 2.494344 0.000000 10 C 4.214787 1.080698 4.572051 2.637405 0.000000 11 C 3.674389 2.704564 5.303295 4.655556 2.942597 12 H 2.130092 4.921997 4.305695 5.012489 4.655028 13 H 1.089014 5.999890 2.457674 4.305353 5.301104 14 H 4.047346 3.725443 5.937893 5.612630 4.022292 15 O 5.400297 3.199352 6.189867 4.967475 3.400009 16 O 5.895142 4.418166 7.416408 6.736418 4.917311 17 S 5.167578 3.813244 6.396744 5.630315 4.082260 18 H 4.600121 2.095180 6.000940 4.921532 2.705524 19 H 4.874618 1.799497 4.764366 2.438325 1.080482 11 12 13 14 15 11 C 0.000000 12 H 2.639162 0.000000 13 H 4.572957 2.493460 0.000000 14 H 1.080263 2.443652 4.768948 0.000000 15 O 3.812130 5.235867 6.279955 4.438851 0.000000 16 O 3.481525 4.751056 6.603959 3.429247 2.619599 17 S 3.386112 4.525093 5.932645 3.692803 1.407251 18 H 1.080275 3.719413 5.560415 1.797365 3.646798 19 H 4.022767 5.610564 5.932831 5.102571 3.870364 16 17 18 19 16 O 0.000000 17 S 1.407866 0.000000 18 H 3.451586 3.439805 0.000000 19 H 5.753608 4.805674 3.727777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629857 0.5557790 0.5090357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5091006561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034298517E-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 -0.000022314 -0.000039435 -0.000006999 2 6 -0.000074202 -0.000033750 0.000017223 3 6 -0.000080725 -0.000003085 0.000044912 4 6 -0.000061311 -0.000005817 0.000095361 5 6 -0.000008074 -0.000002394 0.000032895 6 6 0.000017310 -0.000030322 -0.000011757 7 1 -0.000008835 0.000003013 0.000002904 8 1 -0.000000086 -0.000005154 -0.000001660 9 1 -0.000008367 -0.000004900 0.000001931 10 6 -0.000091253 0.000015615 0.000025842 11 6 -0.000148950 0.000030731 0.000157751 12 1 0.000001826 0.000002145 0.000002907 13 1 0.000008455 0.000000236 -0.000001725 14 1 -0.000012496 0.000003600 0.000016611 15 8 0.000359995 0.000043598 -0.000002731 16 8 -0.000213613 -0.000067154 -0.000161341 17 16 0.000371350 0.000092523 -0.000227130 18 1 -0.000020698 0.000000388 0.000014961 19 1 -0.000008010 0.000000162 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371350 RMS 0.000093418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041205445 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.57928 # 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 -3.153886 0.184825 -0.624571 2 6 0 -2.451633 1.156892 -0.011578 3 6 0 -1.223707 0.874573 0.751755 4 6 0 -0.821277 -0.550585 0.887262 5 6 0 -1.625237 -1.546916 0.158008 6 6 0 -2.720732 -1.205374 -0.547221 7 1 0 0.404662 1.748067 1.836331 8 1 0 -4.058547 0.396093 -1.191835 9 1 0 -2.761081 2.201332 -0.060641 10 6 0 -0.512451 1.883919 1.281047 11 6 0 0.221882 -0.943380 1.637462 12 1 0 -1.293411 -2.582675 0.229452 13 1 0 -3.318853 -1.944850 -1.077636 14 1 0 0.526190 -1.974489 1.743243 15 8 0 2.080064 1.289621 -0.868666 16 8 0 3.155553 -1.019997 -0.257907 17 16 0 2.321984 -0.095793 -0.915813 18 1 0 0.836083 -0.267967 2.215014 19 1 0 -0.790598 2.923239 1.181800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468930 1.473154 0.000000 4 C 2.875331 2.526154 1.487074 0.000000 5 C 2.438877 2.832362 2.525346 1.473377 0.000000 6 C 1.458169 2.437135 2.873082 2.468687 1.346888 7 H 4.600329 3.452923 2.142634 2.772627 4.218314 8 H 1.088501 2.134009 3.470274 3.962166 3.393871 9 H 2.130402 1.090421 2.187188 3.497772 3.922666 10 C 3.673620 2.441286 1.343434 2.485408 3.777585 11 C 4.217280 3.778646 2.485791 1.343603 2.442313 12 H 3.442350 3.922236 3.497173 2.187467 1.089958 13 H 2.183574 3.392544 3.960486 3.470257 2.133893 14 H 4.879768 4.663944 3.487455 2.139129 2.706368 15 O 5.354848 4.613946 3.703098 3.858422 4.777998 16 O 6.433899 6.019972 4.877165 4.164965 4.827689 17 S 5.490785 5.017398 4.036622 3.652123 4.340438 18 H 4.918141 4.218651 2.772951 2.142345 3.453271 19 H 4.043145 2.702438 2.137652 3.486424 4.661230 6 7 8 9 10 6 C 0.000000 7 H 4.916525 0.000000 8 H 2.184027 5.560383 0.000000 9 H 3.441516 3.718316 2.494375 0.000000 10 C 4.214594 1.080690 4.572043 2.637653 0.000000 11 C 3.674297 2.704966 5.302941 4.655194 2.942770 12 H 2.130123 4.921466 4.305705 5.012477 4.654698 13 H 1.088997 5.999450 2.457683 4.305370 5.300826 14 H 4.047254 3.725702 5.937521 5.612275 4.022401 15 O 5.419961 3.214678 6.211714 4.992075 3.419882 16 O 5.886322 4.428929 7.410855 6.739616 4.924973 17 S 5.176487 3.827563 6.405413 5.643194 4.096276 18 H 4.599957 2.096168 6.000417 4.920938 2.705818 19 H 4.874462 1.799468 4.764463 2.438773 1.080464 11 12 13 14 15 11 C 0.000000 12 H 2.639298 0.000000 13 H 4.572910 2.493534 0.000000 14 H 1.080268 2.443850 4.768919 0.000000 15 O 3.836641 5.251749 6.297124 4.459933 0.000000 16 O 3.493525 4.740544 6.591300 3.439360 2.619931 17 S 3.412923 4.535118 5.938370 3.718192 1.407167 18 H 1.080274 3.719552 5.560303 1.797447 3.671873 19 H 4.022870 5.610247 5.932573 5.102635 3.887651 16 17 18 19 16 O 0.000000 17 S 1.407776 0.000000 18 H 3.472870 3.469816 0.000000 19 H 5.761422 4.816918 3.727924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557005 0.5534383 0.5072843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2556362174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457508155E-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 -0.000021153 -0.000038652 -0.000005712 2 6 -0.000068740 -0.000032681 0.000014789 3 6 -0.000073703 -0.000003314 0.000039583 4 6 -0.000055533 -0.000006161 0.000089298 5 6 -0.000007492 -0.000003134 0.000032159 6 6 0.000015975 -0.000029933 -0.000008685 7 1 -0.000007980 0.000002840 0.000002112 8 1 -0.000000123 -0.000005031 -0.000001394 9 1 -0.000007728 -0.000004721 0.000001620 10 6 -0.000082391 0.000014288 0.000018244 11 6 -0.000139850 0.000029496 0.000145335 12 1 0.000001691 0.000001998 0.000002912 13 1 0.000007866 0.000000099 -0.000001239 14 1 -0.000011847 0.000003577 0.000015442 15 8 0.000347879 0.000033631 0.000005248 16 8 -0.000213261 -0.000054732 -0.000163809 17 16 0.000343132 0.000092189 -0.000198848 18 1 -0.000019583 0.000000279 0.000013521 19 1 -0.000007162 -0.000000039 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347879 RMS 0.000088043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044764897 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84857 # 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 -3.155835 0.181552 -0.625197 2 6 0 -2.456788 1.154722 -0.010296 3 6 0 -1.229391 0.874491 0.754690 4 6 0 -0.826607 -0.550263 0.893363 5 6 0 -1.625884 -1.547641 0.160386 6 6 0 -2.719835 -1.207788 -0.548037 7 1 0 0.398135 1.750677 1.838292 8 1 0 -4.059970 0.391239 -1.193890 9 1 0 -2.768424 2.198507 -0.059091 10 6 0 -0.518734 1.885126 1.282279 11 6 0 0.212384 -0.941762 1.649935 12 1 0 -1.291962 -2.582729 0.231887 13 1 0 -3.314617 -1.947991 -1.081153 14 1 0 0.517092 -1.972543 1.757807 15 8 0 2.099698 1.295178 -0.868321 16 8 0 3.147671 -1.029095 -0.264031 17 16 0 2.329944 -0.091863 -0.923208 18 1 0 0.823061 -0.265355 2.230049 19 1 0 -0.797249 2.924133 1.181001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473173 0.000000 4 C 2.875218 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437174 2.873049 2.468661 1.346883 7 H 4.600177 3.452973 2.142599 2.772582 4.217928 8 H 1.088504 2.134009 3.470256 3.962031 3.393833 9 H 2.130415 1.090405 2.187208 3.497650 3.922651 10 C 3.673545 2.441371 1.343416 2.485390 3.777342 11 C 4.216985 3.778372 2.485750 1.343568 2.442350 12 H 3.442363 3.922246 3.497086 2.187469 1.089965 13 H 2.183589 3.392556 3.960416 3.470237 2.133898 14 H 4.879470 4.663683 3.487413 2.139082 2.706407 15 O 5.377723 4.638696 3.727462 3.882325 4.797897 16 O 6.428864 6.020249 4.880584 4.166980 4.820357 17 S 5.500667 5.029929 4.051919 3.670678 4.352245 18 H 4.917700 4.218196 2.772813 2.142268 3.453273 19 H 4.043146 2.702605 2.137643 3.486406 4.661015 6 7 8 9 10 6 C 0.000000 7 H 4.916179 0.000000 8 H 2.184027 5.560297 0.000000 9 H 3.441551 3.718563 2.494409 0.000000 10 C 4.214383 1.080682 4.572031 2.637914 0.000000 11 C 3.674202 2.705403 5.302570 4.654812 2.942957 12 H 2.130156 4.920911 4.305717 5.012467 4.654346 13 H 1.088980 5.998985 2.457694 4.305389 5.300524 14 H 4.047156 3.725989 5.937128 5.611897 4.022521 15 O 5.440158 3.229326 6.234149 5.016918 3.439375 16 O 5.877093 4.439238 7.404868 6.742372 4.932168 17 S 5.185201 3.840927 6.413864 5.655603 4.109455 18 H 4.599789 2.097241 5.999873 4.920319 2.706150 19 H 4.874288 1.799437 4.764558 2.439240 1.080446 11 12 13 14 15 11 C 0.000000 12 H 2.639449 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080275 2.444061 4.768888 0.000000 15 O 3.861019 5.268015 6.314923 4.480981 0.000000 16 O 3.505253 4.729699 6.578239 3.449328 2.620240 17 S 3.439106 4.544982 5.944007 3.743158 1.407092 18 H 1.080271 3.719705 5.560190 1.797532 3.696615 19 H 4.022984 5.609910 5.932291 5.102709 3.904551 16 17 18 19 16 O 0.000000 17 S 1.407692 0.000000 18 H 3.493930 3.499118 0.000000 19 H 5.768754 4.827345 3.728102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486856 0.5511761 0.5055570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0091353246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855199280E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020203 -0.000037971 -0.000004377 2 6 -0.000063715 -0.000031589 0.000012544 3 6 -0.000067110 -0.000003243 0.000034498 4 6 -0.000049897 -0.000006035 0.000082867 5 6 -0.000006677 -0.000003719 0.000031196 6 6 0.000014647 -0.000029522 -0.000005761 7 1 -0.000007228 0.000002702 0.000001395 8 1 -0.000000180 -0.000004932 -0.000001120 9 1 -0.000007142 -0.000004561 0.000001337 10 6 -0.000074524 0.000013241 0.000011440 11 6 -0.000129925 0.000028682 0.000132676 12 1 0.000001590 0.000001886 0.000002883 13 1 0.000007267 -0.000000060 -0.000000784 14 1 -0.000011087 0.000003599 0.000014221 15 8 0.000336210 0.000022091 0.000012969 16 8 -0.000212403 -0.000042610 -0.000166039 17 16 0.000315168 0.000092013 -0.000170933 18 1 -0.000018354 0.000000244 0.000012084 19 1 -0.000006437 -0.000000217 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336210 RMS 0.000082908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048835795 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.11784 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 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 -3.057731 0.272238 -0.573666 2 6 0 -2.175113 1.198093 -0.124475 3 6 0 -0.931628 0.813381 0.528729 4 6 0 -0.632349 -0.604049 0.661486 5 6 0 -1.612237 -1.553235 0.144117 6 6 0 -2.766641 -1.137191 -0.432178 7 1 0 0.818508 1.591682 1.558848 8 1 0 -3.994813 0.555494 -1.047494 9 1 0 -2.372619 2.265555 -0.228736 10 6 0 0.011768 1.761252 0.853764 11 6 0 0.594652 -1.039284 1.109598 12 1 0 -1.384356 -2.612418 0.255843 13 1 0 -3.505224 -1.847513 -0.804349 14 1 0 0.849650 -2.091420 1.129956 15 8 0 1.399293 1.190536 -0.523164 16 8 0 3.206407 -0.647282 -0.148239 17 16 0 1.930267 -0.169359 -0.579489 18 1 0 1.197607 -0.470815 1.810914 19 1 0 -0.093423 2.798970 0.557714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355727 0.000000 3 C 2.455285 1.456342 0.000000 4 C 2.859363 2.499114 1.454751 0.000000 5 C 2.436600 2.821130 2.492394 1.459043 0.000000 6 C 1.446113 2.428608 2.845232 2.456734 1.355676 7 H 4.616685 3.456913 2.174827 2.780553 4.219062 8 H 1.087598 2.139207 3.454575 3.946051 3.397550 9 H 2.135807 1.090575 2.181517 3.472127 3.911567 10 C 3.698181 2.461005 1.376264 2.458964 3.758566 11 C 4.230056 3.768340 2.469677 1.376868 2.463059 12 H 3.436496 3.910234 3.466342 2.182569 1.089165 13 H 2.178717 3.392218 3.934571 3.456629 2.137659 14 H 4.874098 4.641517 3.460100 2.151292 2.705995 15 O 4.550922 3.596580 2.584941 2.958294 4.128300 16 O 6.345545 5.689176 4.440175 3.923465 4.911777 17 S 5.007511 4.350988 3.222478 2.880273 3.871441 18 H 4.934193 4.231575 2.797642 2.165104 3.441667 19 H 4.056048 2.713231 2.155456 3.446991 4.628126 6 7 8 9 10 6 C 0.000000 7 H 4.925873 0.000000 8 H 2.179955 5.570885 0.000000 9 H 3.431519 3.719253 2.495233 0.000000 10 C 4.215943 1.084770 4.595795 2.666726 0.000000 11 C 3.699317 2.678417 5.315971 4.638728 2.871969 12 H 2.135504 4.921878 4.306836 5.000610 4.629866 13 H 1.090217 6.008945 2.464399 4.304818 5.304880 14 H 4.053193 3.708121 5.934329 5.586796 3.952393 15 O 4.773007 2.198409 5.456609 3.933150 2.036387 16 O 5.999828 3.691771 7.356147 6.294174 4.124411 17 S 4.797847 2.984922 5.987571 4.956476 3.076055 18 H 4.603345 2.112143 6.015400 4.939070 2.702679 19 H 4.859974 1.814230 4.778151 2.469366 1.084237 11 12 13 14 15 11 C 0.000000 12 H 2.668355 0.000000 13 H 4.596238 2.491418 0.000000 14 H 1.082788 2.454851 4.771368 0.000000 15 O 2.878447 4.776821 5.776080 3.715663 0.000000 16 O 2.925250 5.010005 6.849601 3.045263 2.604574 17 S 2.322424 4.201552 5.693094 2.790028 1.460966 18 H 1.085613 3.697464 5.554414 1.791965 2.872053 19 H 3.938301 5.571423 5.923294 5.013259 2.446130 16 17 18 19 16 O 0.000000 17 S 1.429308 0.000000 18 H 2.811530 2.518272 0.000000 19 H 4.823266 3.768226 3.732126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253766 0.6935008 0.5933544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6699189055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.021079 -0.003764 -0.017997 Rot= 0.999996 -0.000245 -0.001394 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392565735609E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015552 -0.000256440 0.000087589 2 6 0.000484254 -0.000001299 0.000214543 3 6 -0.000247054 -0.000762241 -0.000501137 4 6 -0.000450213 0.000344733 -0.000531081 5 6 0.000268734 0.000150767 0.000261416 6 6 -0.000162089 0.000283329 0.000021741 7 1 -0.000188441 0.000057405 0.000056625 8 1 0.000005834 0.000011973 0.000018256 9 1 0.000025611 -0.000005517 0.000006020 10 6 0.002627585 -0.000547230 -0.001930325 11 6 0.001708572 0.000537190 -0.001639016 12 1 0.000003905 0.000009120 0.000009907 13 1 0.000005500 0.000003524 0.000008872 14 1 0.000046957 0.000020618 -0.000087560 15 8 -0.002300028 0.001053779 0.002086385 16 8 -0.000129350 0.000378286 0.000183998 17 16 -0.001717804 -0.001087786 0.001862975 18 1 -0.000117694 -0.000117324 0.000042215 19 1 0.000151272 -0.000072886 -0.000171423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627585 RMS 0.000812600 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 = 0.000004472 at pt 37 Maximum DWI gradient std dev = 0.076096118 at pt 40 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 = 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 -3.057596 0.271245 -0.572866 2 6 0 -2.172451 1.197609 -0.123299 3 6 0 -0.931317 0.809606 0.525530 4 6 0 -0.633484 -0.602341 0.658322 5 6 0 -1.611177 -1.552108 0.145566 6 6 0 -2.767227 -1.135767 -0.431780 7 1 0 0.814882 1.591029 1.568680 8 1 0 -3.994390 0.556718 -1.045770 9 1 0 -2.370300 2.264916 -0.227635 10 6 0 0.029205 1.755596 0.838086 11 6 0 0.605558 -1.034733 1.096085 12 1 0 -1.383899 -2.611335 0.257008 13 1 0 -3.504733 -1.847472 -0.803610 14 1 0 0.855476 -2.088261 1.119210 15 8 0 1.386404 1.195065 -0.510731 16 8 0 3.205819 -0.645224 -0.147160 17 16 0 1.924841 -0.171661 -0.573979 18 1 0 1.193221 -0.474780 1.817410 19 1 0 -0.075508 2.792151 0.535990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357845 0.000000 3 C 2.453032 1.453251 0.000000 4 C 2.855748 2.493826 1.449114 0.000000 5 C 2.435752 2.819266 2.486820 1.456318 0.000000 6 C 1.443573 2.427666 2.841035 2.454735 1.357616 7 H 4.617807 3.455681 2.178990 2.781616 4.217859 8 H 1.087528 2.140364 3.451862 3.942466 3.397961 9 H 2.136887 1.090493 2.180793 3.467364 3.909632 10 C 3.704379 2.466353 1.383905 2.455878 3.756507 11 C 4.231982 3.766640 2.467611 1.383410 2.466795 12 H 3.434999 3.908261 3.461181 2.181796 1.089053 13 H 2.177645 3.392686 3.930540 3.454225 2.138628 14 H 4.872630 4.637791 3.455823 2.153457 2.705516 15 O 4.539432 3.579883 2.567927 2.945726 4.118638 16 O 6.344408 5.685278 4.436771 3.923122 4.910354 17 S 5.002084 4.343479 3.213945 2.872120 3.863522 18 H 4.933500 4.229774 2.798618 2.167166 3.438073 19 H 4.059234 2.715584 2.159399 3.442219 4.624208 6 7 8 9 10 6 C 0.000000 7 H 4.926334 0.000000 8 H 2.178857 5.570839 0.000000 9 H 3.429850 3.718368 2.494986 0.000000 10 C 4.218124 1.085421 4.601689 2.674471 0.000000 11 C 3.704086 2.676152 5.317874 4.636340 2.860888 12 H 2.136662 4.920873 4.306792 4.998569 4.626511 13 H 1.090274 6.009170 2.465469 4.304698 5.307163 14 H 4.054231 3.706865 5.933317 5.582990 3.941699 15 O 4.763577 2.192573 5.444878 3.916319 1.993863 16 O 5.999910 3.696149 7.354942 6.290349 4.101893 17 S 4.792204 2.988323 5.982509 4.950262 3.049865 18 H 4.602272 2.114847 6.014408 4.938302 2.699739 19 H 4.859060 1.817123 4.780875 2.475313 1.084745 11 12 13 14 15 11 C 0.000000 12 H 2.673511 0.000000 13 H 4.600421 2.491251 0.000000 14 H 1.083012 2.455972 4.771440 0.000000 15 O 2.857198 4.769978 5.767671 3.703893 0.000000 16 O 2.908390 5.009437 6.848929 3.034824 2.613258 17 S 2.296631 4.194081 5.686945 2.771964 1.470324 18 H 1.085912 3.693409 5.552009 1.790216 2.871575 19 H 3.927161 5.566631 5.922855 5.002528 2.404889 16 17 18 19 16 O 0.000000 17 S 1.430853 0.000000 18 H 2.817647 2.519104 0.000000 19 H 4.800973 3.744009 3.731561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385351 0.6958885 0.5946075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9866059253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464851015948E-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 -0.000019879 -0.000516132 0.000223105 2 6 0.001006487 -0.000077324 0.000501859 3 6 -0.000321307 -0.001533201 -0.001147489 4 6 -0.000806170 0.000664448 -0.001175443 5 6 0.000515314 0.000379223 0.000576184 6 6 -0.000319289 0.000587860 0.000060911 7 1 -0.000298000 0.000064549 0.000184866 8 1 0.000012216 0.000031009 0.000040147 9 1 0.000060146 -0.000016228 0.000024473 10 6 0.006174412 -0.001629621 -0.004927244 11 6 0.003901032 0.001436894 -0.004125237 12 1 0.000011952 0.000025613 0.000026077 13 1 0.000016212 0.000003548 0.000015937 14 1 0.000134816 0.000072830 -0.000246308 15 8 -0.005706143 0.002456663 0.005301242 16 8 -0.000241923 0.000822461 0.000460496 17 16 -0.004326819 -0.002411940 0.004571643 18 1 -0.000219743 -0.000199945 0.000138772 19 1 0.000426690 -0.000160706 -0.000503994 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174412 RMS 0.001974641 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 = 0.000005288 at pt 68 Maximum DWI gradient std dev = 0.038303065 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # 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 -3.057590 0.269929 -0.572162 2 6 0 -2.169798 1.197173 -0.121861 3 6 0 -0.931651 0.805495 0.522286 4 6 0 -0.635269 -0.600515 0.655032 5 6 0 -1.609989 -1.550936 0.147152 6 6 0 -2.768001 -1.134186 -0.431537 7 1 0 0.809641 1.591536 1.579578 8 1 0 -3.993881 0.557884 -1.044433 9 1 0 -2.368165 2.264242 -0.226646 10 6 0 0.047223 1.750107 0.822504 11 6 0 0.616688 -1.030140 1.083175 12 1 0 -1.383389 -2.610255 0.257930 13 1 0 -3.504108 -1.847518 -0.803176 14 1 0 0.860316 -2.085314 1.110125 15 8 0 1.373291 1.200669 -0.498477 16 8 0 3.205485 -0.643535 -0.146066 17 16 0 1.919843 -0.174303 -0.568816 18 1 0 1.187446 -0.479568 1.825375 19 1 0 -0.059552 2.786013 0.516680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360414 0.000000 3 C 2.450359 1.449602 0.000000 4 C 2.851547 2.487976 1.443028 0.000000 5 C 2.434853 2.817420 2.480652 1.453039 0.000000 6 C 1.440547 2.426722 2.836252 2.452343 1.359983 7 H 4.618669 3.453618 2.183536 2.783458 4.216822 8 H 1.087474 2.141753 3.448647 3.938318 3.398519 9 H 2.138217 1.090397 2.180003 3.462242 3.907702 10 C 3.711588 2.472397 1.393061 2.453419 3.754909 11 C 4.234458 3.765307 2.466071 1.391143 2.470923 12 H 3.433288 3.906301 3.455619 2.180924 1.088934 13 H 2.176310 3.393333 3.925921 3.451322 2.139806 14 H 4.871062 4.634016 3.451591 2.156041 2.704678 15 O 4.528179 3.563051 2.551642 2.934137 4.109516 16 O 6.343664 5.681766 4.434216 3.923646 4.908986 17 S 4.997218 4.336575 3.206482 2.864971 3.855832 18 H 4.932571 4.227798 2.800000 2.169475 3.433644 19 H 4.062571 2.717588 2.164033 3.437900 4.620555 6 7 8 9 10 6 C 0.000000 7 H 4.926832 0.000000 8 H 2.177504 5.570251 0.000000 9 H 3.427997 3.716642 2.494672 0.000000 10 C 4.221049 1.086088 4.608402 2.683123 0.000000 11 C 3.709623 2.675225 5.320327 4.634428 2.849914 12 H 2.138059 4.920487 4.306730 4.996531 4.623652 13 H 1.090325 6.009413 2.466584 4.304569 5.310150 14 H 4.055373 3.707045 5.932271 5.579308 3.931196 15 O 4.754612 2.188331 5.433026 3.899176 1.950725 16 O 6.000397 3.703169 7.354001 6.287068 4.079494 17 S 4.787077 2.994384 5.977829 4.944754 3.024208 18 H 4.600842 2.119581 6.013173 4.937778 2.697649 19 H 4.858269 1.819897 4.783364 2.480821 1.085370 11 12 13 14 15 11 C 0.000000 12 H 2.679198 0.000000 13 H 4.605148 2.491016 0.000000 14 H 1.083270 2.456829 4.771316 0.000000 15 O 2.837354 4.763883 5.759627 3.694379 0.000000 16 O 2.891776 5.008889 6.848357 3.025981 2.623398 17 S 2.271507 4.186731 5.681004 2.755614 1.481289 18 H 1.086165 3.688619 5.548986 1.788021 2.873677 19 H 3.916789 5.562302 5.922549 4.992811 2.365776 16 17 18 19 16 O 0.000000 17 S 1.432400 0.000000 18 H 2.825941 2.522249 0.000000 19 H 4.781370 3.722872 3.732519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508677 0.6981061 0.5957357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747809292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611374604745E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063467 -0.000965705 0.000377360 2 6 0.001682170 -0.000182390 0.000984667 3 6 -0.000582217 -0.002610340 -0.002018914 4 6 -0.001428713 0.001085824 -0.002074542 5 6 0.000865787 0.000710572 0.001042649 6 6 -0.000592757 0.001040653 0.000068965 7 1 -0.000466699 0.000104813 0.000415076 8 1 0.000024883 0.000056121 0.000055744 9 1 0.000103071 -0.000033031 0.000045165 10 6 0.011159902 -0.003108867 -0.009059692 11 6 0.006871190 0.002709837 -0.007326231 12 1 0.000025244 0.000049364 0.000039385 13 1 0.000035838 0.000000386 0.000016038 14 1 0.000222094 0.000136799 -0.000414484 15 8 -0.010471001 0.004934031 0.009619781 16 8 -0.000234121 0.001239128 0.000862570 17 16 -0.007499240 -0.004564749 0.007902424 18 1 -0.000386064 -0.000324248 0.000334225 19 1 0.000734100 -0.000278199 -0.000870187 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159902 RMS 0.003560883 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 = 0.000005503 at pt 68 Maximum DWI gradient std dev = 0.016173746 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80762 # 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 -3.057691 0.268336 -0.571535 2 6 0 -2.167157 1.196804 -0.120193 3 6 0 -0.932516 0.801231 0.518976 4 6 0 -0.637554 -0.598729 0.651626 5 6 0 -1.608680 -1.549744 0.148855 6 6 0 -2.768952 -1.132481 -0.431420 7 1 0 0.803086 1.593046 1.590872 8 1 0 -3.993295 0.559008 -1.043443 9 1 0 -2.366193 2.263561 -0.225765 10 6 0 0.065694 1.744770 0.807024 11 6 0 0.627933 -1.025560 1.070872 12 1 0 -1.382866 -2.609218 0.258633 13 1 0 -3.503375 -1.847637 -0.802987 14 1 0 0.864477 -2.082558 1.102228 15 8 0 1.360035 1.207186 -0.486368 16 8 0 3.205347 -0.642129 -0.144954 17 16 0 1.915205 -0.177238 -0.563959 18 1 0 1.180640 -0.484960 1.834186 19 1 0 -0.045293 2.780512 0.499559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363383 0.000000 3 C 2.447358 1.445459 0.000000 4 C 2.846926 2.481800 1.436832 0.000000 5 C 2.433930 2.815637 2.474120 1.449239 0.000000 6 C 1.437113 2.425818 2.831076 2.449641 1.362740 7 H 4.619141 3.450665 2.188206 2.785948 4.215822 8 H 1.087447 2.143351 3.445024 3.933778 3.399235 9 H 2.139778 1.090289 2.179100 3.456980 3.905824 10 C 3.719652 2.479036 1.403446 2.451672 3.753736 11 C 4.237393 3.764315 2.465108 1.399789 2.475343 12 H 3.431404 3.904411 3.449892 2.179908 1.088819 13 H 2.174752 3.394158 3.920893 3.447984 2.141170 14 H 4.869454 4.630262 3.447550 2.158908 2.703574 15 O 4.517189 3.546164 2.536002 2.923478 4.100907 16 O 6.343230 5.678564 4.432381 3.924833 4.907642 17 S 4.992824 4.330196 3.199947 2.858650 3.848329 18 H 4.931369 4.225597 2.801695 2.171916 3.428471 19 H 4.066056 2.719288 2.169123 3.434119 4.617174 6 7 8 9 10 6 C 0.000000 7 H 4.927233 0.000000 8 H 2.175942 5.569032 0.000000 9 H 3.426020 3.714039 2.494305 0.000000 10 C 4.224634 1.086823 4.615804 2.692558 0.000000 11 C 3.715797 2.675477 5.323244 4.632966 2.839094 12 H 2.139663 4.920597 4.306668 4.994552 4.621284 13 H 1.090360 6.009531 2.467748 4.304453 5.313734 14 H 4.056664 3.708451 5.931249 5.575800 3.920923 15 O 4.746114 2.184950 5.421126 3.881832 1.907139 16 O 6.001230 3.712136 7.353262 6.284236 4.057212 17 S 4.782403 3.002334 5.973469 4.939863 2.999066 18 H 4.599079 2.125996 6.011673 4.937387 2.696268 19 H 4.857629 1.822303 4.785671 2.485942 1.086101 11 12 13 14 15 11 C 0.000000 12 H 2.685334 0.000000 13 H 4.610299 2.490702 0.000000 14 H 1.083596 2.457554 4.771075 0.000000 15 O 2.818887 4.758516 5.751951 3.686683 0.000000 16 O 2.875468 5.008396 6.847861 3.018274 2.634711 17 S 2.247085 4.179529 5.675242 2.740521 1.493607 18 H 1.086453 3.683260 5.545409 1.785509 2.877588 19 H 3.907150 5.558448 5.922391 4.984009 2.328596 16 17 18 19 16 O 0.000000 17 S 1.433930 0.000000 18 H 2.835690 2.526931 0.000000 19 H 4.764088 3.704444 3.734629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624143 0.7001757 0.5967488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391704998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853445294729E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152535 -0.001617145 0.000547714 2 6 0.002482297 -0.000270217 0.001659805 3 6 -0.001056688 -0.003869182 -0.003125619 4 6 -0.002312594 0.001482627 -0.003220024 5 6 0.001326173 0.001104086 0.001655768 6 6 -0.000997882 0.001635560 0.000042588 7 1 -0.000709500 0.000194976 0.000708617 8 1 0.000044332 0.000086362 0.000062529 9 1 0.000150475 -0.000053119 0.000064039 10 6 0.017385961 -0.004874110 -0.014095242 11 6 0.010476386 0.004230231 -0.010974075 12 1 0.000040440 0.000075588 0.000046732 13 1 0.000063504 -0.000006509 0.000008657 14 1 0.000307446 0.000204144 -0.000583649 15 8 -0.016365837 0.008560185 0.014818225 16 8 -0.000104588 0.001618154 0.001373096 17 16 -0.011000099 -0.007605790 0.011633300 18 1 -0.000616412 -0.000494211 0.000602826 19 1 0.001039118 -0.000401632 -0.001225288 ------------------------------------------------------------------- Cartesian Forces: Max 0.017385961 RMS 0.005497334 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 = 0.000003975 at pt 69 Maximum DWI gradient std dev = 0.008358518 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07687 # 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 -3.057872 0.266542 -0.570949 2 6 0 -2.164542 1.196514 -0.118345 3 6 0 -0.933710 0.797049 0.515579 4 6 0 -0.640107 -0.597153 0.648124 5 6 0 -1.607282 -1.548563 0.150650 6 6 0 -2.770047 -1.130699 -0.431387 7 1 0 0.795495 1.595415 1.601963 8 1 0 -3.992643 0.560115 -1.042733 9 1 0 -2.364349 2.262899 -0.224989 10 6 0 0.084471 1.739502 0.791596 11 6 0 0.639167 -1.021026 1.059090 12 1 0 -1.382369 -2.608254 0.259152 13 1 0 -3.502557 -1.847815 -0.802975 14 1 0 0.868252 -2.079965 1.095023 15 8 0 1.346685 1.214470 -0.474344 16 8 0 3.205360 -0.640910 -0.143821 17 16 0 1.910824 -0.180423 -0.559331 18 1 0 1.173153 -0.490775 1.843277 19 1 0 -0.032423 2.775530 0.484300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366651 0.000000 3 C 2.444186 1.440965 0.000000 4 C 2.842129 2.475604 1.430933 0.000000 5 C 2.433007 2.813955 2.467542 1.445022 0.000000 6 C 1.433389 2.424985 2.825790 2.446765 1.365796 7 H 4.619078 3.446795 2.192662 2.788927 4.214764 8 H 1.087457 2.145099 3.441155 3.929092 3.400094 9 H 2.141519 1.090171 2.178047 3.451845 3.904036 10 C 3.728332 2.486139 1.414601 2.450623 3.752893 11 C 4.240632 3.763591 2.464699 1.408937 2.479937 12 H 3.429407 3.902635 3.444291 2.178711 1.088717 13 H 2.173036 3.395134 3.915720 3.444338 2.142667 14 H 4.867855 4.626598 3.443839 2.161850 2.702313 15 O 4.506443 3.529274 2.520792 2.913633 4.092784 16 O 6.343026 5.675616 4.431076 3.926411 4.906329 17 S 4.988773 4.324237 3.194097 2.852868 3.840956 18 H 4.929867 4.223164 2.803594 2.174309 3.422677 19 H 4.069633 2.720736 2.174324 3.430905 4.614030 6 7 8 9 10 6 C 0.000000 7 H 4.927403 0.000000 8 H 2.174245 5.567093 0.000000 9 H 3.423989 3.710512 2.493897 0.000000 10 C 4.228713 1.087662 4.623697 2.702611 0.000000 11 C 3.722404 2.676735 5.326475 4.631860 2.828384 12 H 2.141416 4.921084 4.306623 4.992676 4.619318 13 H 1.090368 6.009393 2.468966 4.304364 5.317731 14 H 4.058110 3.710889 5.930289 5.572486 3.910845 15 O 4.738053 2.181738 5.409221 3.864344 1.863183 16 O 6.002339 3.722413 7.352670 6.281747 4.035011 17 S 4.778069 3.011436 5.969338 4.935454 2.974337 18 H 4.597002 2.133787 6.009898 4.937040 2.695440 19 H 4.857128 1.824086 4.787821 2.490734 1.086944 11 12 13 14 15 11 C 0.000000 12 H 2.691803 0.000000 13 H 4.615706 2.490297 0.000000 14 H 1.084031 2.458265 4.770772 0.000000 15 O 2.801686 4.753838 5.744626 3.680368 0.000000 16 O 2.859516 5.008002 6.847426 3.011260 2.646952 17 S 2.223288 4.172457 5.669590 2.726188 1.507051 18 H 1.086856 3.677481 5.541342 1.782799 2.882593 19 H 3.898109 5.555014 5.922349 4.975945 2.293000 16 17 18 19 16 O 0.000000 17 S 1.435451 0.000000 18 H 2.846219 2.532390 0.000000 19 H 4.748667 3.688229 3.737510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732737 0.7021334 0.5976646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7862385138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120426059626E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270209 -0.002363579 0.000736033 2 6 0.003295754 -0.000306283 0.002441353 3 6 -0.001583449 -0.004982239 -0.004383520 4 6 -0.003215564 0.001655871 -0.004491048 5 6 0.001831751 0.001483772 0.002338118 6 6 -0.001485193 0.002273733 0.000005229 7 1 -0.000992525 0.000325670 0.000981370 8 1 0.000068937 0.000119378 0.000061247 9 1 0.000196194 -0.000071650 0.000079259 10 6 0.024075503 -0.006775392 -0.019482325 11 6 0.014210383 0.005790008 -0.014628381 12 1 0.000051918 0.000097682 0.000047861 13 1 0.000095019 -0.000016815 -0.000003574 14 1 0.000399146 0.000269219 -0.000760284 15 8 -0.022662357 0.012902213 0.020350447 16 8 0.000089344 0.001984694 0.001935867 17 16 -0.014546231 -0.011189608 0.015429808 18 1 -0.000868693 -0.000683257 0.000869310 19 1 0.001310272 -0.000513416 -0.001526768 ------------------------------------------------------------------- Cartesian Forces: Max 0.024075503 RMS 0.007564775 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 = 0.000001704 at pt 25 Maximum DWI gradient std dev = 0.005510691 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34613 # 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 -3.058102 0.264640 -0.570367 2 6 0 -2.161983 1.196300 -0.116374 3 6 0 -0.934994 0.793170 0.512078 4 6 0 -0.642664 -0.595923 0.644545 5 6 0 -1.605845 -1.547420 0.152503 6 6 0 -2.771244 -1.128898 -0.431388 7 1 0 0.787189 1.598468 1.612304 8 1 0 -3.991936 0.561231 -1.042227 9 1 0 -2.362598 2.262275 -0.224292 10 6 0 0.103410 1.734186 0.776135 11 6 0 0.650269 -1.016538 1.047689 12 1 0 -1.381933 -2.607386 0.259535 13 1 0 -3.501679 -1.848041 -0.803074 14 1 0 0.871942 -2.077479 1.088025 15 8 0 1.333279 1.222362 -0.462326 16 8 0 3.205464 -0.639782 -0.142663 17 16 0 1.906579 -0.183815 -0.554833 18 1 0 1.165354 -0.496817 1.852106 19 1 0 -0.020602 2.770912 0.470523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370083 0.000000 3 C 2.441028 1.436303 0.000000 4 C 2.837414 2.469695 1.425687 0.000000 5 C 2.432109 2.812398 2.461239 1.440545 0.000000 6 C 1.429528 2.424248 2.820689 2.443879 1.369030 7 H 4.618378 3.442047 2.196570 2.792202 4.213579 8 H 1.087504 2.146915 3.437230 3.924516 3.401061 9 H 2.143371 1.090044 2.176825 3.447079 3.902362 10 C 3.737351 2.493572 1.426016 2.450174 3.752254 11 C 4.244000 3.763038 2.464748 1.418139 2.484602 12 H 3.427362 3.901001 3.439086 2.177323 1.088632 13 H 2.171251 3.396226 3.910689 3.440548 2.144222 14 H 4.866316 4.623084 3.440546 2.164651 2.701036 15 O 4.495901 3.512438 2.505740 2.904423 4.085114 16 O 6.342962 5.672864 4.430060 3.928067 4.905062 17 S 4.984918 4.318584 3.188627 2.847276 3.833650 18 H 4.928059 4.220513 2.805566 2.176454 3.416425 19 H 4.073237 2.722015 2.179290 3.428240 4.611088 6 7 8 9 10 6 C 0.000000 7 H 4.927236 0.000000 8 H 2.172499 5.564389 0.000000 9 H 3.421979 3.706061 2.493453 0.000000 10 C 4.233084 1.088647 4.631859 2.713104 0.000000 11 C 3.729215 2.678767 5.329838 4.630974 2.817673 12 H 2.143241 4.921818 4.306603 4.990931 4.617615 13 H 1.090345 6.008899 2.470250 4.304322 5.321928 14 H 4.059707 3.714114 5.929424 5.569371 3.900860 15 O 4.730379 2.178018 5.397341 3.846763 1.818881 16 O 6.003635 3.733327 7.352157 6.279484 4.012811 17 S 4.773934 3.020935 5.965327 4.931379 2.949851 18 H 4.594635 2.142600 6.007850 4.936645 2.694960 19 H 4.856747 1.825052 4.789843 2.495280 1.087924 11 12 13 14 15 11 C 0.000000 12 H 2.698487 0.000000 13 H 4.621190 2.489792 0.000000 14 H 1.084602 2.459096 4.770478 0.000000 15 O 2.785556 4.749782 5.737621 3.674965 0.000000 16 O 2.843924 5.007739 6.847029 3.004479 2.659858 17 S 2.199959 4.165478 5.663968 2.712088 1.521369 18 H 1.087432 3.671438 5.536875 1.780001 2.887970 19 H 3.889469 5.551921 5.922387 4.968385 2.258586 16 17 18 19 16 O 0.000000 17 S 1.436973 0.000000 18 H 2.856851 2.537861 0.000000 19 H 4.734590 3.673663 3.740764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836100 0.7040232 0.5985073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0239321148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166231706045E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382894 -0.003024556 0.000946879 2 6 0.003970521 -0.000282219 0.003189729 3 6 -0.001887346 -0.005608123 -0.005640415 4 6 -0.003789010 0.001472004 -0.005705232 5 6 0.002267490 0.001762315 0.002966787 6 6 -0.001955986 0.002809351 -0.000001603 7 1 -0.001257823 0.000469028 0.001144423 8 1 0.000095329 0.000151750 0.000055947 9 1 0.000233750 -0.000083869 0.000091419 10 6 0.030149207 -0.008648080 -0.024505905 11 6 0.017431443 0.007171880 -0.017846680 12 1 0.000054327 0.000109992 0.000045408 13 1 0.000124235 -0.000029193 -0.000015947 14 1 0.000504175 0.000328304 -0.000948984 15 8 -0.028383154 0.017229257 0.025490788 16 8 0.000262037 0.002379229 0.002476314 17 16 -0.017871248 -0.014752397 0.018949261 18 1 -0.001084553 -0.000853072 0.001050990 19 1 0.001519500 -0.000601602 -0.001743178 ------------------------------------------------------------------- Cartesian Forces: Max 0.030149207 RMS 0.009470536 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 = 0.000004959 at pt 27 Maximum DWI gradient std dev = 0.004457326 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61541 # 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 -3.058352 0.262719 -0.569753 2 6 0 -2.159509 1.196156 -0.114326 3 6 0 -0.936148 0.789743 0.508453 4 6 0 -0.644996 -0.595111 0.640896 5 6 0 -1.604422 -1.546346 0.154382 6 6 0 -2.772498 -1.127134 -0.431380 7 1 0 0.778492 1.602020 1.621466 8 1 0 -3.991178 0.562375 -1.041846 9 1 0 -2.360919 2.261703 -0.223632 10 6 0 0.122380 1.728717 0.760567 11 6 0 0.661161 -1.012082 1.036512 12 1 0 -1.381593 -2.606628 0.259836 13 1 0 -3.500766 -1.848309 -0.803228 14 1 0 0.875800 -2.075037 1.080842 15 8 0 1.319866 1.230716 -0.450252 16 8 0 3.205605 -0.638654 -0.141478 17 16 0 1.902355 -0.187379 -0.550364 18 1 0 1.157561 -0.502923 1.860238 19 1 0 -0.009563 2.766538 0.457895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373549 0.000000 3 C 2.438039 1.431655 0.000000 4 C 2.832990 2.464294 1.421313 0.000000 5 C 2.431255 2.810986 2.455457 1.435982 0.000000 6 C 1.425676 2.423624 2.816005 2.441124 1.372318 7 H 4.616984 3.436503 2.199678 2.795571 4.212223 8 H 1.087579 2.148716 3.433413 3.920245 3.402097 9 H 2.145263 1.089911 2.175451 3.442846 3.900823 10 C 3.746459 2.501215 1.437259 2.450176 3.751712 11 C 4.247350 3.762568 2.465120 1.427033 2.489269 12 H 3.425330 3.899527 3.434467 2.175771 1.088563 13 H 2.169488 3.397399 3.906032 3.436775 2.145767 14 H 4.864886 4.619765 3.437696 2.167153 2.699878 15 O 4.485543 3.495725 2.490617 2.895674 4.077882 16 O 6.342954 5.670249 4.429092 3.929521 4.903856 17 S 4.981123 4.313124 3.183231 2.841539 3.826349 18 H 4.925951 4.217669 2.807478 2.178189 3.409872 19 H 4.076798 2.723197 2.183766 3.426069 4.608326 6 7 8 9 10 6 C 0.000000 7 H 4.926661 0.000000 8 H 2.170781 5.560921 0.000000 9 H 3.420055 3.700740 2.492977 0.000000 10 C 4.237563 1.089808 4.640086 2.723875 0.000000 11 C 3.736034 2.681318 5.333173 4.630183 2.806850 12 H 2.145063 4.922674 4.306609 4.989335 4.616046 13 H 1.090293 6.007991 2.471606 4.304345 5.326139 14 H 4.061454 3.717861 5.928677 5.566446 3.890856 15 O 4.723056 2.173238 5.385522 3.829161 1.774278 16 O 6.005029 3.744258 7.351654 6.277342 3.990541 17 S 4.769858 3.030158 5.961327 4.927501 2.925453 18 H 4.592005 2.152090 6.005536 4.936130 2.694642 19 H 4.856470 1.825112 4.791744 2.499642 1.089079 11 12 13 14 15 11 C 0.000000 12 H 2.705299 0.000000 13 H 4.626613 2.489186 0.000000 14 H 1.085315 2.460175 4.770267 0.000000 15 O 2.770289 4.746294 5.730923 3.670074 0.000000 16 O 2.828658 5.007630 6.846648 2.997541 2.673181 17 S 2.176896 4.158546 5.658299 2.697758 1.536330 18 H 1.088200 3.665264 5.532099 1.777186 2.893132 19 H 3.881061 5.549108 5.922477 4.961127 2.225053 16 17 18 19 16 O 0.000000 17 S 1.438505 0.000000 18 H 2.867015 2.542693 0.000000 19 H 4.721429 3.660279 3.744079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936002 0.7058865 0.5993011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2597209477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221089539863E-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 -0.000460647 -0.003451074 0.001181910 2 6 0.004400806 -0.000210748 0.003783220 3 6 -0.001769574 -0.005618926 -0.006757015 4 6 -0.003810506 0.000960064 -0.006723038 5 6 0.002539862 0.001881478 0.003437522 6 6 -0.002319113 0.003133443 0.000056978 7 1 -0.001451974 0.000594367 0.001152069 8 1 0.000119566 0.000180226 0.000051905 9 1 0.000258892 -0.000087505 0.000102940 10 6 0.034698768 -0.010306075 -0.028533191 11 6 0.019695662 0.008222385 -0.020349708 12 1 0.000045144 0.000109982 0.000043576 13 1 0.000145787 -0.000041540 -0.000023665 14 1 0.000622165 0.000378102 -0.001144293 15 8 -0.032686984 0.020854292 0.029588452 16 8 0.000334447 0.002835089 0.002933158 17 16 -0.020790473 -0.017800484 0.021957755 18 1 -0.001219099 -0.000974173 0.001101553 19 1 0.001647271 -0.000658905 -0.001860127 ------------------------------------------------------------------- Cartesian Forces: Max 0.034698768 RMS 0.010972154 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 = 0.000006896 at pt 28 Maximum DWI gradient std dev = 0.003718012 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88470 # 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 -3.058605 0.260849 -0.569074 2 6 0 -2.157136 1.196073 -0.112234 3 6 0 -0.937001 0.786825 0.504675 4 6 0 -0.646942 -0.594720 0.637160 5 6 0 -1.603051 -1.545365 0.156261 6 6 0 -2.773774 -1.125449 -0.431322 7 1 0 0.769686 1.605904 1.629165 8 1 0 -3.990372 0.563560 -1.041519 9 1 0 -2.359296 2.261193 -0.222964 10 6 0 0.141253 1.723040 0.744866 11 6 0 0.671816 -1.007640 1.025404 12 1 0 -1.381377 -2.605990 0.260107 13 1 0 -3.499842 -1.848614 -0.803389 14 1 0 0.880017 -2.072584 1.073192 15 8 0 1.306520 1.239413 -0.438099 16 8 0 3.205732 -0.637450 -0.140259 17 16 0 1.898046 -0.191096 -0.545829 18 1 0 1.150018 -0.508989 1.867374 19 1 0 0.000847 2.762343 0.446181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376951 0.000000 3 C 2.435321 1.427161 0.000000 4 C 2.828978 2.459516 1.417869 0.000000 5 C 2.430464 2.809730 2.450332 1.431480 0.000000 6 C 1.421944 2.423123 2.811871 2.438594 1.375564 7 H 4.614894 3.430265 2.201852 2.798867 4.210680 8 H 1.087671 2.150442 3.429816 3.916389 3.403167 9 H 2.147138 1.089775 2.173969 3.439216 3.899436 10 C 3.755467 2.508965 1.448041 2.450483 3.751203 11 C 4.250584 3.762119 2.465676 1.435395 2.493908 12 H 3.423360 3.898220 3.430521 2.174113 1.088507 13 H 2.167816 3.398628 3.901887 3.433142 2.147254 14 H 4.863609 4.616671 3.435257 2.169288 2.698953 15 O 4.475384 3.479221 2.475287 2.887255 4.071100 16 O 6.342928 5.667710 4.427949 3.930559 4.902716 17 S 4.977267 4.307754 3.177638 2.835373 3.818986 18 H 4.923559 4.214658 2.809222 2.179413 3.403142 19 H 4.080252 2.724320 2.187613 3.424322 4.605746 6 7 8 9 10 6 C 0.000000 7 H 4.925648 0.000000 8 H 2.169148 5.556725 0.000000 9 H 3.418266 3.694634 2.492469 0.000000 10 C 4.242015 1.091162 4.648214 2.734785 0.000000 11 C 3.742729 2.684161 5.336370 4.629399 2.795857 12 H 2.146822 4.923560 4.306638 4.987900 4.614531 13 H 1.090218 6.006653 2.473036 4.304445 5.330232 14 H 4.063350 3.721903 5.928065 5.563703 3.880765 15 O 4.716081 2.167046 5.373822 3.811631 1.729494 16 O 6.006442 3.754706 7.351096 6.275230 3.968172 17 S 4.765714 3.038587 5.957238 4.923711 2.901058 18 H 4.589136 2.161982 6.002968 4.935454 2.694362 19 H 4.856280 1.824258 4.793509 2.503833 1.090448 11 12 13 14 15 11 C 0.000000 12 H 2.712195 0.000000 13 H 4.631894 2.488480 0.000000 14 H 1.086157 2.461612 4.770207 0.000000 15 O 2.755710 4.743354 5.724549 3.665410 0.000000 16 O 2.813634 5.007695 6.846267 2.990154 2.686695 17 S 2.153870 4.151610 5.652512 2.682837 1.551730 18 H 1.089148 3.659055 5.527093 1.774389 2.897689 19 H 3.872786 5.546545 5.922598 4.954050 2.192271 16 17 18 19 16 O 0.000000 17 S 1.440055 0.000000 18 H 2.876291 2.546400 0.000000 19 H 4.708906 3.647774 3.747265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033986 0.7077575 0.6000663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994599474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282303129806E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488843 -0.003584114 0.001437893 2 6 0.004565077 -0.000113299 0.004160972 3 6 -0.001203716 -0.005124288 -0.007656774 4 6 -0.003271538 0.000271259 -0.007496378 5 6 0.002618492 0.001829332 0.003702271 6 6 -0.002527888 0.003213947 0.000195164 7 1 -0.001545692 0.000680446 0.001014557 8 1 0.000138533 0.000202515 0.000053462 9 1 0.000270353 -0.000083056 0.000116581 10 6 0.037218820 -0.011545428 -0.031134726 11 6 0.020878917 0.008872080 -0.022051340 12 1 0.000025057 0.000098357 0.000046173 13 1 0.000156434 -0.000051682 -0.000023454 14 1 0.000745059 0.000414941 -0.001332087 15 8 -0.035063102 0.023344847 0.032200845 16 8 0.000262330 0.003363946 0.003277586 17 16 -0.023206069 -0.020074103 0.024345208 18 1 -0.001255582 -0.001035658 0.001022105 19 1 0.001683359 -0.000680042 -0.001878059 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218820 RMS 0.011936093 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.003118740 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15398 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058845 0.259079 -0.568298 2 6 0 -2.154860 1.196045 -0.110116 3 6 0 -0.937432 0.784399 0.500700 4 6 0 -0.648398 -0.594715 0.633287 5 6 0 -1.601754 -1.544496 0.158125 6 6 0 -2.775051 -1.123865 -0.431180 7 1 0 0.760993 1.609990 1.635262 8 1 0 -3.989523 0.564798 -1.041180 9 1 0 -2.357721 2.260750 -0.222235 10 6 0 0.159900 1.717164 0.729057 11 6 0 0.682269 -1.003196 1.014200 12 1 0 -1.381314 -2.605481 0.260400 13 1 0 -3.498932 -1.848948 -0.803509 14 1 0 0.884738 -2.070086 1.064865 15 8 0 1.293346 1.248363 -0.425890 16 8 0 3.205795 -0.636096 -0.138993 17 16 0 1.893553 -0.194974 -0.541137 18 1 0 1.142895 -0.514963 1.873328 19 1 0 0.010679 2.758320 0.435232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380226 0.000000 3 C 2.432922 1.422912 0.000000 4 C 2.825425 2.455381 1.415300 0.000000 5 C 2.429751 2.808638 2.445902 1.427148 0.000000 6 C 1.418406 2.422747 2.808329 2.436337 1.378708 7 H 4.612136 3.423433 2.203061 2.801974 4.208954 8 H 1.087769 2.152054 3.426496 3.912981 3.404246 9 H 2.148958 1.089642 2.172433 3.436186 3.898212 10 C 3.764235 2.516723 1.458196 2.450980 3.750709 11 C 4.253654 3.761655 2.466295 1.443131 2.498526 12 H 3.421485 3.897084 3.427253 2.172417 1.088459 13 H 2.166282 3.399898 3.898302 3.429727 2.148655 14 H 4.862518 4.613821 3.433172 2.171056 2.698345 15 O 4.465482 3.463031 2.459716 2.879091 4.064818 16 O 6.342820 5.665175 4.426438 3.931023 4.901633 17 S 4.973243 4.302367 3.171604 2.828529 3.811476 18 H 4.920904 4.211506 2.810731 2.180090 3.396316 19 H 4.083535 2.725375 2.190791 3.422930 4.603364 6 7 8 9 10 6 C 0.000000 7 H 4.924200 0.000000 8 H 2.167632 5.551862 0.000000 9 H 3.416642 3.687839 2.491927 0.000000 10 C 4.246355 1.092706 4.656114 2.745698 0.000000 11 C 3.749232 2.687128 5.339366 4.628569 2.784697 12 H 2.148481 4.924421 4.306685 4.986633 4.613052 13 H 1.090128 6.004900 2.474537 4.304632 5.334132 14 H 4.065407 3.726073 5.927601 5.561142 3.870584 15 O 4.709496 2.159287 5.362327 3.794298 1.684748 16 O 6.007812 3.764299 7.350421 6.273066 3.945735 17 S 4.761385 3.045866 5.952972 4.919919 2.876668 18 H 4.586045 2.172084 6.000162 4.934600 2.694072 19 H 4.856163 1.822555 4.795096 2.507819 1.092065 11 12 13 14 15 11 C 0.000000 12 H 2.719174 0.000000 13 H 4.637004 2.487680 0.000000 14 H 1.087113 2.463494 4.770355 0.000000 15 O 2.741677 4.740983 5.718555 3.660794 0.000000 16 O 2.798714 5.007950 6.845872 2.982098 2.700177 17 S 2.130611 4.144606 5.646535 2.667020 1.567403 18 H 1.090252 3.652867 5.521914 1.771628 2.901441 19 H 3.864614 5.544238 5.922733 4.947113 2.160263 16 17 18 19 16 O 0.000000 17 S 1.441627 0.000000 18 H 2.884384 2.548632 0.000000 19 H 4.696868 3.635995 3.750255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131301 0.7096642 0.6008188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7473427116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346725513123E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466542 -0.003441199 0.001708031 2 6 0.004502150 -0.000010455 0.004316217 3 6 -0.000298847 -0.004343558 -0.008319352 4 6 -0.002305364 -0.000424748 -0.008046432 5 6 0.002526349 0.001629093 0.003761797 6 6 -0.002577350 0.003078186 0.000409722 7 1 -0.001535337 0.000718722 0.000778516 8 1 0.000150301 0.000217347 0.000063301 9 1 0.000269020 -0.000072608 0.000134515 10 6 0.037533786 -0.012162972 -0.032053935 11 6 0.021076934 0.009110726 -0.022982734 12 1 -0.000003069 0.000077832 0.000055723 13 1 0.000155040 -0.000057814 -0.000013554 14 1 0.000860335 0.000435440 -0.001495686 15 8 -0.035280627 0.024514700 0.033067957 16 8 0.000038195 0.003958117 0.003510562 17 16 -0.025069743 -0.021524191 0.026067864 18 1 -0.001200596 -0.001041937 0.000842904 19 1 0.001625365 -0.000660679 -0.001805416 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533786 RMS 0.012316230 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779364 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 = 2.42327 # 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 -3.059062 0.257441 -0.567385 2 6 0 -2.152664 1.196065 -0.107974 3 6 0 -0.937355 0.782405 0.496456 4 6 0 -0.649294 -0.595042 0.629189 5 6 0 -1.600537 -1.543755 0.159972 6 6 0 -2.776315 -1.122395 -0.430913 7 1 0 0.752569 1.614182 1.639737 8 1 0 -3.988631 0.566102 -1.040757 9 1 0 -2.356182 2.260377 -0.221381 10 6 0 0.178167 1.711159 0.713230 11 6 0 0.692607 -0.998727 1.002709 12 1 0 -1.381429 -2.605113 0.260775 13 1 0 -3.498064 -1.849300 -0.803539 14 1 0 0.890089 -2.067520 1.055670 15 8 0 1.280495 1.257501 -0.413695 16 8 0 3.205750 -0.634510 -0.137659 17 16 0 1.888764 -0.199051 -0.536187 18 1 0 1.136308 -0.520853 1.877994 19 1 0 0.019905 2.754510 0.424963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383341 0.000000 3 C 2.430841 1.418953 0.000000 4 C 2.822321 2.451855 1.413491 0.000000 5 C 2.429125 2.807714 2.442142 1.423056 0.000000 6 C 1.415103 2.422496 2.805361 2.434366 1.381717 7 H 4.608760 3.416094 2.203358 2.804835 4.207064 8 H 1.087866 2.153535 3.423463 3.910006 3.405325 9 H 2.150701 1.089514 2.170890 3.433709 3.897160 10 C 3.772654 2.524375 1.467638 2.451594 3.750247 11 C 4.256545 3.761157 2.466881 1.450234 2.503153 12 H 3.419724 3.896118 3.424620 2.170746 1.088416 13 H 2.164912 3.401200 3.895265 3.426567 2.149957 14 H 4.861640 4.611226 3.431376 2.172505 2.698115 15 O 4.455951 3.447293 2.443962 2.871169 4.059123 16 O 6.342563 5.662552 4.424372 3.930773 4.900582 17 S 4.968937 4.296843 3.164894 2.820753 3.803694 18 H 4.918003 4.208232 2.811976 2.180228 3.389433 19 H 4.086581 2.726321 2.193320 3.421846 4.601210 6 7 8 9 10 6 C 0.000000 7 H 4.922344 0.000000 8 H 2.166251 5.546395 0.000000 9 H 3.415196 3.680444 2.491352 0.000000 10 C 4.250535 1.094421 4.663672 2.756459 0.000000 11 C 3.755527 2.690111 5.342138 4.627664 2.773432 12 H 2.150021 4.925234 4.306750 4.985540 4.611643 13 H 1.090029 6.002765 2.476105 4.304910 5.337801 14 H 4.067641 3.730279 5.927300 5.558762 3.860377 15 O 4.703393 2.150003 5.351162 3.777323 1.640394 16 O 6.009087 3.772777 7.349570 6.270763 3.923319 17 S 4.756743 3.051786 5.948431 4.916041 2.852382 18 H 4.582742 2.182292 5.997131 4.933569 2.693805 19 H 4.856105 1.820115 4.796439 2.511517 1.093950 11 12 13 14 15 11 C 0.000000 12 H 2.726273 0.000000 13 H 4.641953 2.486797 0.000000 14 H 1.088174 2.465899 4.770761 0.000000 15 O 2.728073 4.739255 5.713039 3.656120 0.000000 16 O 2.783699 5.008416 6.845453 2.973186 2.713394 17 S 2.106769 4.137444 5.640276 2.650007 1.583205 18 H 1.091493 3.646716 5.516593 1.768904 2.904336 19 H 3.856566 5.542224 5.922869 4.940342 2.129195 16 17 18 19 16 O 0.000000 17 S 1.443226 0.000000 18 H 2.891083 2.549120 0.000000 19 H 4.685254 3.624909 3.753086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228971 0.7116333 0.6015720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0062350403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411121019951E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399935 -0.003077484 0.001983904 2 6 0.004269923 0.000080982 0.004268661 3 6 0.000779281 -0.003488214 -0.008750033 4 6 -0.001085523 -0.001003932 -0.008421675 5 6 0.002310397 0.001319867 0.003640261 6 6 -0.002484396 0.002778960 0.000689545 7 1 -0.001434617 0.000710222 0.000502673 8 1 0.000153813 0.000224103 0.000082847 9 1 0.000256618 -0.000058530 0.000158176 10 6 0.035641284 -0.011977817 -0.031137821 11 6 0.020459871 0.008954242 -0.023207679 12 1 -0.000035429 0.000051715 0.000073535 13 1 0.000141669 -0.000058699 0.000007052 14 1 0.000954532 0.000436344 -0.001619940 15 8 -0.033267060 0.024328921 0.032041761 16 8 -0.000320897 0.004599566 0.003650982 17 16 -0.026343556 -0.022216721 0.027088370 18 1 -0.001072689 -0.001005141 0.000602568 19 1 0.001476713 -0.000598384 -0.001653185 ------------------------------------------------------------------- Cartesian Forces: Max 0.035641284 RMS 0.012113237 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= -0.0010891803 Current lowest Hessian eigenvalue = 0.0002128481 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007738 at pt 29 Maximum DWI gradient std dev = 0.002569739 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69254 # 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 -3.059245 0.255954 -0.566281 2 6 0 -2.150514 1.196128 -0.105796 3 6 0 -0.936692 0.780755 0.491829 4 6 0 -0.649558 -0.595651 0.624722 5 6 0 -1.599394 -1.543158 0.161808 6 6 0 -2.777562 -1.121038 -0.430472 7 1 0 0.744506 1.618425 1.642673 8 1 0 -3.987704 0.567491 -1.040159 9 1 0 -2.354668 2.260076 -0.220316 10 6 0 0.195838 1.705168 0.697553 11 6 0 0.702973 -0.994206 0.990681 12 1 0 -1.381752 -2.604896 0.261308 13 1 0 -3.497268 -1.849655 -0.803403 14 1 0 0.896203 -2.064880 1.045375 15 8 0 1.268197 1.266781 -0.401647 16 8 0 3.205540 -0.632586 -0.136214 17 16 0 1.883539 -0.203407 -0.530854 18 1 0 1.130339 -0.526728 1.881289 19 1 0 0.028425 2.750998 0.415341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386278 0.000000 3 C 2.429041 1.415292 0.000000 4 C 2.819629 2.448877 1.412304 0.000000 5 C 2.428596 2.806961 2.438987 1.419242 0.000000 6 C 1.412054 2.422367 2.802902 2.432667 1.384579 7 H 4.604815 3.408315 2.202852 2.807449 4.205048 8 H 1.087957 2.154875 3.420692 3.907422 3.406403 9 H 2.152354 1.089395 2.169377 3.431716 3.896286 10 C 3.780616 2.531769 1.476308 2.452298 3.749866 11 C 4.259262 3.760612 2.467355 1.456747 2.507842 12 H 3.418091 3.895323 3.422550 2.169157 1.088373 13 H 2.163719 3.402528 3.892715 3.423670 2.151162 14 H 4.860995 4.608888 3.429805 2.173697 2.698313 15 O 4.446980 3.432216 2.428180 2.863543 4.054173 16 O 6.342080 5.659719 4.421545 3.929652 4.899525 17 S 4.964210 4.291032 3.157239 2.811724 3.795463 18 H 4.914855 4.204846 2.812958 2.179850 3.382483 19 H 4.089319 2.727082 2.195258 3.421047 4.599331 6 7 8 9 10 6 C 0.000000 7 H 4.920117 0.000000 8 H 2.165015 5.540384 0.000000 9 H 3.413934 3.672509 2.490741 0.000000 10 C 4.254525 1.096272 4.670756 2.766855 0.000000 11 C 3.761633 2.693075 5.344684 4.626665 2.762196 12 H 2.151436 4.926010 4.306836 4.984625 4.610396 13 H 1.089925 6.000292 2.477736 4.305278 5.341223 14 H 4.070076 3.734502 5.927173 5.556562 3.850292 15 O 4.697945 2.139427 5.340524 3.760940 1.596990 16 O 6.010215 3.779970 7.348472 6.268212 3.901098 17 S 4.751630 3.056253 5.943498 4.911984 2.828423 18 H 4.579207 2.192598 5.993875 4.932372 2.693675 19 H 4.856092 1.817096 4.797444 2.514795 1.096099 11 12 13 14 15 11 C 0.000000 12 H 2.733567 0.000000 13 H 4.646779 2.485841 0.000000 14 H 1.089345 2.468899 4.771467 0.000000 15 O 2.714796 4.738315 5.708173 3.651331 0.000000 16 O 2.768303 5.009120 6.845000 2.963217 2.726049 17 S 2.081866 4.129988 5.633605 2.631427 1.598997 18 H 1.092868 3.640567 5.511121 1.766206 2.906454 19 H 3.848712 5.540571 5.922994 4.933829 2.099382 16 17 18 19 16 O 0.000000 17 S 1.444860 0.000000 18 H 2.896201 2.547602 0.000000 19 H 4.674068 3.614588 3.755890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327866 0.7136943 0.6023379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2779121144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472344200886E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298334 -0.002556966 0.002255627 2 6 0.003918274 0.000147753 0.004042464 3 6 0.001862386 -0.002708066 -0.008953637 4 6 0.000231395 -0.001401984 -0.008668706 5 6 0.002021400 0.000942898 0.003365262 6 6 -0.002272510 0.002371021 0.001022245 7 1 -0.001265928 0.000661512 0.000242446 8 1 0.000148212 0.000222335 0.000112885 9 1 0.000234793 -0.000042855 0.000188367 10 6 0.031627785 -0.010856215 -0.028312055 11 6 0.019178353 0.008419188 -0.022767708 12 1 -0.000068050 0.000023178 0.000099945 13 1 0.000116786 -0.000053579 0.000039488 14 1 0.001014352 0.000414421 -0.001691880 15 8 -0.029044385 0.022834154 0.029058914 16 8 -0.000784146 0.005265877 0.003726030 17 16 -0.026972161 -0.022250037 0.027336027 18 1 -0.000893746 -0.000939416 0.000337120 19 1 0.001245525 -0.000493217 -0.001432835 ------------------------------------------------------------------- Cartesian Forces: Max 0.031627785 RMS 0.011355470 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 = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002596523 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96178 # 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 -3.059381 0.254639 -0.564902 2 6 0 -2.148361 1.196225 -0.103560 3 6 0 -0.935356 0.779346 0.486646 4 6 0 -0.649083 -0.596509 0.619653 5 6 0 -1.598305 -1.542723 0.163645 6 6 0 -2.778794 -1.119791 -0.429776 7 1 0 0.736831 1.622699 1.644243 8 1 0 -3.986749 0.568990 -1.039250 9 1 0 -2.353166 2.259850 -0.218900 10 6 0 0.212562 1.699444 0.682327 11 6 0 0.713563 -0.989604 0.977776 12 1 0 -1.382324 -2.604852 0.262111 13 1 0 -3.496594 -1.849990 -0.802981 14 1 0 0.903245 -2.062180 1.033660 15 8 0 1.256835 1.276168 -0.389979 16 8 0 3.205089 -0.630158 -0.134586 17 16 0 1.877679 -0.208185 -0.524974 18 1 0 1.125059 -0.532737 1.883110 19 1 0 0.036041 2.747939 0.406396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389021 0.000000 3 C 2.427458 1.411919 0.000000 4 C 2.817296 2.446378 1.411601 0.000000 5 C 2.428175 2.806386 2.436357 1.415729 0.000000 6 C 1.409271 2.422353 2.800860 2.431213 1.387290 7 H 4.600341 3.400152 2.201701 2.809880 4.202967 8 H 1.088042 2.156064 3.418130 3.905171 3.407485 9 H 2.153910 1.089286 2.167919 3.430138 3.895602 10 C 3.787962 2.538662 1.484112 2.453112 3.749656 11 C 4.261819 3.760020 2.467656 1.462731 2.512665 12 H 3.416600 3.894704 3.420964 2.167700 1.088329 13 H 2.162706 3.403873 3.890564 3.421026 2.152273 14 H 4.860602 4.606818 3.428403 2.174699 2.698984 15 O 4.438900 3.418156 2.412676 2.856361 4.050243 16 O 6.341264 5.656507 4.417682 3.927423 4.898399 17 S 4.958867 4.284736 3.148295 2.800981 3.786510 18 H 4.911441 4.201362 2.813713 2.178984 3.375403 19 H 4.091650 2.727542 2.196682 3.420556 4.597804 6 7 8 9 10 6 C 0.000000 7 H 4.917563 0.000000 8 H 2.163930 5.533864 0.000000 9 H 3.412858 3.664061 2.490096 0.000000 10 C 4.258295 1.098194 4.677175 2.776549 0.000000 11 C 3.767587 2.696080 5.347013 4.625561 2.751232 12 H 2.152729 4.926794 4.306953 4.983897 4.609470 13 H 1.089821 5.997530 2.479423 4.305736 5.344386 14 H 4.072733 3.738828 5.927230 5.554553 3.840611 15 O 4.693453 2.128038 5.330744 3.745531 1.555477 16 O 6.011135 3.785749 7.347034 6.265258 3.879383 17 S 4.745823 3.059276 5.938014 4.907640 2.805217 18 H 4.575384 2.203107 5.990373 4.931027 2.693912 19 H 4.856111 1.813708 4.797974 2.517446 1.098471 11 12 13 14 15 11 C 0.000000 12 H 2.741158 0.000000 13 H 4.651536 2.484829 0.000000 14 H 1.090651 2.472572 4.772511 0.000000 15 O 2.701781 4.738428 5.704254 3.646414 0.000000 16 O 2.752136 5.010105 6.844509 2.951944 2.737700 17 S 2.055247 4.122032 5.626334 2.610778 1.614613 18 H 1.094388 3.634318 5.505444 1.763508 2.907995 19 H 3.841190 5.539400 5.923095 4.927753 2.071391 16 17 18 19 16 O 0.000000 17 S 1.446541 0.000000 18 H 2.899503 2.543746 0.000000 19 H 4.663376 3.605240 3.758920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428658 0.7158853 0.6031282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627814183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527502898300E-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 -0.000174184 -0.001942143 0.002510098 2 6 0.003479060 0.000179875 0.003655497 3 6 0.002801940 -0.002084014 -0.008918886 4 6 0.001515654 -0.001600954 -0.008817125 5 6 0.001706155 0.000536369 0.002957117 6 6 -0.001964862 0.001902351 0.001396318 7 1 -0.001054804 0.000582172 0.000042400 8 1 0.000132247 0.000211307 0.000153982 9 1 0.000204574 -0.000027187 0.000225093 10 6 0.025705429 -0.008754882 -0.023642339 11 6 0.017323231 0.007505176 -0.021649002 12 1 -0.000096923 -0.000004937 0.000134277 13 1 0.000080706 -0.000042223 0.000085598 14 1 0.001025887 0.000365718 -0.001698874 15 8 -0.022773246 0.020151592 0.024201423 16 8 -0.001311669 0.005930795 0.003766182 17 16 -0.026859607 -0.021700041 0.026677871 18 1 -0.000685823 -0.000858446 0.000077449 19 1 0.000946232 -0.000350531 -0.001157078 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859607 RMS 0.010111352 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002960333 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23094 # 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 -3.059454 0.253525 -0.563112 2 6 0 -2.146154 1.196349 -0.101242 3 6 0 -0.933214 0.778060 0.480653 4 6 0 -0.647683 -0.597595 0.613607 5 6 0 -1.597235 -1.542490 0.165488 6 6 0 -2.780010 -1.118651 -0.428688 7 1 0 0.729529 1.627024 1.644721 8 1 0 -3.985806 0.570625 -1.037794 9 1 0 -2.351672 2.259704 -0.216908 10 6 0 0.227715 1.694431 0.668103 11 6 0 0.724597 -0.984938 0.963571 12 1 0 -1.383202 -2.605019 0.263365 13 1 0 -3.496139 -1.850267 -0.802038 14 1 0 0.911389 -2.059497 1.020093 15 8 0 1.247086 1.285605 -0.379113 16 8 0 3.204283 -0.626961 -0.132647 17 16 0 1.870907 -0.213606 -0.518347 18 1 0 1.120567 -0.539139 1.883277 19 1 0 0.042390 2.745590 0.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391531 0.000000 3 C 2.426000 1.408825 0.000000 4 C 2.815264 2.444312 1.411252 0.000000 5 C 2.427882 2.806011 2.434175 1.412546 0.000000 6 C 1.406778 2.422441 2.799119 2.429958 1.389835 7 H 4.595370 3.391670 2.200116 2.812266 4.200927 8 H 1.088120 2.157077 3.415703 3.903195 3.408580 9 H 2.155358 1.089192 2.166536 3.428920 3.895136 10 C 3.794415 2.544648 1.490849 2.454114 3.749763 11 C 4.264222 3.759395 2.467734 1.468217 2.517678 12 H 3.415282 3.894282 3.419785 2.166428 1.088282 13 H 2.161878 3.405208 3.888699 3.418616 2.153293 14 H 4.860474 4.605051 3.427141 2.175568 2.700156 15 O 4.432305 3.405768 2.398022 2.849927 4.047824 16 O 6.339949 5.652665 4.412381 3.923697 4.897107 17 S 4.952642 4.277701 3.137594 2.787842 3.776449 18 H 4.907720 4.197821 2.814319 2.177657 3.368080 19 H 4.093419 2.727524 2.197672 3.420447 4.596759 6 7 8 9 10 6 C 0.000000 7 H 4.914735 0.000000 8 H 2.163009 5.526867 0.000000 9 H 3.411980 3.655099 2.489424 0.000000 10 C 4.261783 1.100066 4.682605 2.784963 0.000000 11 C 3.773398 2.699321 5.349124 4.624355 2.741024 12 H 2.153903 4.927674 4.307119 4.983385 4.609137 13 H 1.089721 5.994535 2.481143 4.306279 5.347269 14 H 4.075609 3.743484 5.927476 5.552769 3.831877 15 O 4.690459 2.116681 5.322425 3.731787 1.517537 16 O 6.011752 3.789972 7.345126 6.261674 3.858758 17 S 4.739005 3.060969 5.931772 4.902887 2.783585 18 H 4.571162 2.214064 5.986592 4.929579 2.694934 19 H 4.856147 1.810245 4.797824 2.519139 1.100949 11 12 13 14 15 11 C 0.000000 12 H 2.749140 0.000000 13 H 4.656262 2.483795 0.000000 14 H 1.092137 2.476971 4.773913 0.000000 15 O 2.689082 4.740058 5.701819 3.641453 0.000000 16 O 2.734719 5.011443 6.843992 2.939104 2.747594 17 S 2.026095 4.113290 5.618213 2.587429 1.629777 18 H 1.096079 3.627788 5.499450 1.760776 2.909314 19 H 3.834294 5.538911 5.923160 4.922467 2.046259 16 17 18 19 16 O 0.000000 17 S 1.448282 0.000000 18 H 2.900609 2.537082 0.000000 19 H 4.653337 3.597292 3.762599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531397 0.7182530 0.6039527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8582994368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574303053455E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047049 -0.001299085 0.002727181 2 6 0.002969637 0.000171809 0.003120123 3 6 0.003473794 -0.001634419 -0.008613407 4 6 0.002642914 -0.001612103 -0.008867567 5 6 0.001409145 0.000137221 0.002426526 6 6 -0.001587310 0.001415904 0.001797552 7 1 -0.000827861 0.000484401 -0.000069390 8 1 0.000103877 0.000189678 0.000206360 9 1 0.000166354 -0.000012881 0.000266518 10 6 0.018407987 -0.005822499 -0.017531017 11 6 0.014919940 0.006185280 -0.019763112 12 1 -0.000117609 -0.000029854 0.000173876 13 1 0.000033587 -0.000025231 0.000148091 14 1 0.000972982 0.000284903 -0.001626071 15 8 -0.014954995 0.016549905 0.017898121 16 8 -0.001850179 0.006558235 0.003803563 17 16 -0.025849061 -0.020581018 0.024895229 18 1 -0.000472272 -0.000774883 -0.000146704 19 1 0.000606121 -0.000185363 -0.000845873 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849061 RMS 0.008531856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003689945 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49989 # 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 -3.059447 0.252664 -0.560711 2 6 0 -2.143854 1.196480 -0.098860 3 6 0 -0.930098 0.776783 0.473542 4 6 0 -0.645078 -0.598900 0.606050 5 6 0 -1.596127 -1.542524 0.167288 6 6 0 -2.781193 -1.117634 -0.426978 7 1 0 0.722579 1.631434 1.644515 8 1 0 -3.984988 0.572392 -1.035380 9 1 0 -2.350230 2.259653 -0.213991 10 6 0 0.240236 1.690856 0.655819 11 6 0 0.736128 -0.980411 0.947760 12 1 0 -1.384447 -2.605455 0.265338 13 1 0 -3.496104 -1.850418 -0.800118 14 1 0 0.920635 -2.057104 1.004311 15 8 0 1.240116 1.294946 -0.369757 16 8 0 3.202947 -0.622578 -0.130183 17 16 0 1.862915 -0.219940 -0.510837 18 1 0 1.117027 -0.546332 1.881562 19 1 0 0.046863 2.744349 0.391311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393702 0.000000 3 C 2.424563 1.406056 0.000000 4 C 2.813479 2.442665 1.411133 0.000000 5 C 2.427753 2.805883 2.432400 1.409764 0.000000 6 C 1.404644 2.422599 2.797553 2.428830 1.392144 7 H 4.589961 3.383042 2.198396 2.814832 4.199119 8 H 1.088193 2.157854 3.413353 3.901438 3.409682 9 H 2.156666 1.089120 2.165266 3.428021 3.894944 10 C 3.799506 2.549085 1.496141 2.455451 3.750419 11 C 4.266420 3.758798 2.467574 1.473108 2.522800 12 H 3.414209 3.894105 3.418965 2.165414 1.088231 13 H 2.161235 3.406454 3.887001 3.416424 2.154201 14 H 4.860594 4.603683 3.426054 2.176335 2.701758 15 O 4.428212 3.396224 2.385263 2.844787 4.047707 16 O 6.337900 5.647853 4.405083 3.917895 4.895498 17 S 4.945249 4.269681 3.124641 2.771476 3.764845 18 H 4.903675 4.194378 2.814938 2.175939 3.360408 19 H 4.094386 2.726794 2.198302 3.420849 4.596399 6 7 8 9 10 6 C 0.000000 7 H 4.911707 0.000000 8 H 2.162282 5.519474 0.000000 9 H 3.411328 3.645663 2.488768 0.000000 10 C 4.264868 1.101683 4.686538 2.791167 0.000000 11 C 3.778926 2.703217 5.350979 4.623125 2.732546 12 H 2.154951 4.928784 4.307365 4.983148 4.609812 13 H 1.089635 5.991394 2.482814 4.306884 5.349823 14 H 4.078569 3.748920 5.927878 5.551325 3.825127 15 O 4.689856 2.106742 5.316659 3.720955 1.486039 16 O 6.011913 3.792407 7.342598 6.257160 3.840239 17 S 4.730817 3.061616 5.924602 4.897662 2.765017 18 H 4.566384 2.225858 5.982529 4.928160 2.697447 19 H 4.856172 1.807123 4.796735 2.519400 1.103270 11 12 13 14 15 11 C 0.000000 12 H 2.757409 0.000000 13 H 4.660877 2.482815 0.000000 14 H 1.093851 2.481970 4.775591 0.000000 15 O 2.677145 4.743924 5.701781 3.636808 0.000000 16 O 2.715732 5.013225 6.843514 2.924703 2.754451 17 S 1.993859 4.103474 5.609031 2.561004 1.643977 18 H 1.097951 3.620711 5.492998 1.758002 2.910995 19 H 3.828650 5.539397 5.923175 4.918658 2.025795 16 17 18 19 16 O 0.000000 17 S 1.450069 0.000000 18 H 2.898964 2.527143 0.000000 19 H 4.644246 3.591507 3.767582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634000 0.7208334 0.6048097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1544691369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611717929377E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049150 -0.000713824 0.002876139 2 6 0.002412948 0.000127170 0.002461782 3 6 0.003787422 -0.001319189 -0.008002828 4 6 0.003451994 -0.001466764 -0.008771321 5 6 0.001175845 -0.000210995 0.001784018 6 6 -0.001183834 0.000957637 0.002196256 7 1 -0.000613857 0.000384840 -0.000092075 8 1 0.000060970 0.000156094 0.000268383 9 1 0.000121071 -0.000001592 0.000305989 10 6 0.010947957 -0.002585169 -0.011062020 11 6 0.011975667 0.004427645 -0.016975824 12 1 -0.000124739 -0.000048352 0.000211165 13 1 -0.000023391 -0.000005172 0.000228725 14 1 0.000839039 0.000167283 -0.001457894 15 8 -0.006809990 0.012596450 0.011281364 16 8 -0.002319014 0.007090201 0.003867790 17 16 -0.023742335 -0.018826926 0.021719770 18 1 -0.000283248 -0.000700460 -0.000300072 19 1 0.000278346 -0.000028877 -0.000539346 ------------------------------------------------------------------- Cartesian Forces: Max 0.023742335 RMS 0.006884060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004927 at pt 33 Maximum DWI gradient std dev = 0.004424865 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76839 # 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 -3.059373 0.252113 -0.557484 2 6 0 -2.141493 1.196591 -0.096539 3 6 0 -0.925913 0.775448 0.465160 4 6 0 -0.641065 -0.600371 0.596496 5 6 0 -1.594904 -1.542906 0.168858 6 6 0 -2.782306 -1.116784 -0.424347 7 1 0 0.716007 1.635957 1.644111 8 1 0 -3.984584 0.574165 -1.031392 9 1 0 -2.348984 2.259705 -0.209783 10 6 0 0.248936 1.689562 0.646525 11 6 0 0.747585 -0.976704 0.930835 12 1 0 -1.386037 -2.606213 0.268287 13 1 0 -3.496849 -1.850358 -0.796460 14 1 0 0.930269 -2.055695 0.986706 15 8 0 1.237355 1.303907 -0.362666 16 8 0 3.200899 -0.616519 -0.126914 17 16 0 1.853665 -0.227282 -0.502724 18 1 0 1.114537 -0.554791 1.878009 19 1 0 0.048828 2.744623 0.385929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395354 0.000000 3 C 2.423083 1.403745 0.000000 4 C 2.811871 2.441445 1.411123 0.000000 5 C 2.427826 2.806072 2.431072 1.407500 0.000000 6 C 1.402987 2.422768 2.796061 2.427698 1.394058 7 H 4.584272 3.374643 2.196886 2.817855 4.197839 8 H 1.088265 2.158321 3.411106 3.899830 3.410742 9 H 2.157771 1.089077 2.164185 3.427406 3.895107 10 C 3.802737 2.551336 1.499589 2.457315 3.751901 11 C 4.268257 3.758388 2.467284 1.477078 2.527538 12 H 3.413499 3.894243 3.418494 2.164742 1.088178 13 H 2.160759 3.407459 3.885389 3.414425 2.154939 14 H 4.860838 4.602881 3.425317 2.176999 2.703392 15 O 4.427877 3.391011 2.375772 2.841606 4.050747 16 O 6.334897 5.641759 4.395305 3.909509 4.893403 17 S 4.936676 4.260715 3.109393 2.751574 3.751603 18 H 4.899413 4.191410 2.815869 2.174050 3.352408 19 H 4.094331 2.725194 2.198646 3.421882 4.596942 6 7 8 9 10 6 C 0.000000 7 H 4.908595 0.000000 8 H 2.161778 5.511922 0.000000 9 H 3.410937 3.635953 2.488228 0.000000 10 C 4.267409 1.102818 4.688519 2.794192 0.000000 11 C 3.783685 2.708460 5.352472 4.622131 2.727354 12 H 2.155854 4.930263 4.307715 4.983269 4.611928 13 H 1.089573 5.988233 2.484228 4.307482 5.352022 14 H 4.081157 3.755847 5.928293 5.550474 3.821897 15 O 4.692678 2.099813 5.314919 3.714666 1.464298 16 O 6.011445 3.792738 7.339412 6.251458 3.824958 17 S 4.721185 3.061834 5.916668 4.892155 2.751403 18 H 4.560928 2.238953 5.978310 4.927093 2.702396 19 H 4.856164 1.804797 4.794590 2.517840 1.105037 11 12 13 14 15 11 C 0.000000 12 H 2.765251 0.000000 13 H 4.664980 2.482041 0.000000 14 H 1.095772 2.486860 4.777156 0.000000 15 O 2.667246 4.750718 5.705282 3.633460 0.000000 16 O 2.695795 5.015481 6.843279 2.909834 2.756650 17 S 1.959627 4.092608 5.598987 2.532619 1.656500 18 H 1.099911 3.612812 5.485996 1.755303 2.913841 19 H 3.825370 5.541130 5.923151 4.917411 2.012126 16 17 18 19 16 O 0.000000 17 S 1.451818 0.000000 18 H 2.894207 2.514252 0.000000 19 H 4.636360 3.588782 3.774675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729915 0.7235879 0.6056641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290744025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640572475520E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067229 -0.000293895 0.002926403 2 6 0.001874178 0.000066275 0.001757571 3 6 0.003729097 -0.001054114 -0.007126246 4 6 0.003738780 -0.001222099 -0.008410020 5 6 0.001035302 -0.000457369 0.001068612 6 6 -0.000840773 0.000578038 0.002527637 7 1 -0.000442280 0.000303822 -0.000063833 8 1 0.000005380 0.000112589 0.000333279 9 1 0.000073854 0.000004280 0.000328233 10 6 0.005197473 0.000014412 -0.005982814 11 6 0.008640580 0.002310988 -0.013312951 12 1 -0.000113563 -0.000056973 0.000229791 13 1 -0.000084815 0.000012145 0.000321422 14 1 0.000623646 0.000020450 -0.001196011 15 8 -0.000297098 0.009149678 0.006167225 16 8 -0.002607587 0.007446620 0.003963538 17 16 -0.020484333 -0.016369703 0.017118588 18 1 -0.000156521 -0.000642706 -0.000345614 19 1 0.000041453 0.000077561 -0.000304808 ------------------------------------------------------------------- Cartesian Forces: Max 0.020484333 RMS 0.005430204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002997 at pt 33 Maximum DWI gradient std dev = 0.004157972 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03649 # 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 -3.059334 0.251841 -0.553302 2 6 0 -2.139139 1.196657 -0.094506 3 6 0 -0.920777 0.774110 0.455650 4 6 0 -0.635882 -0.601906 0.584929 5 6 0 -1.593483 -1.543673 0.169857 6 6 0 -2.783374 -1.116154 -0.420565 7 1 0 0.709768 1.640690 1.643783 8 1 0 -3.985043 0.575695 -1.025167 9 1 0 -2.348120 2.259833 -0.204246 10 6 0 0.253904 1.690698 0.640135 11 6 0 0.757617 -0.975004 0.914527 12 1 0 -1.387757 -2.607273 0.272112 13 1 0 -3.498835 -1.850059 -0.790173 14 1 0 0.938586 -2.056347 0.968908 15 8 0 1.239316 1.312336 -0.357656 16 8 0 3.198083 -0.608406 -0.122576 17 16 0 1.843667 -0.235306 -0.494946 18 1 0 1.112680 -0.564959 1.873492 19 1 0 0.048478 2.746378 0.381887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.421605 1.402007 0.000000 4 C 2.810262 2.440541 1.411134 0.000000 5 C 2.428074 2.806606 2.430294 1.405777 0.000000 6 C 1.401850 2.422901 2.794658 2.426353 1.395425 7 H 4.578451 3.366761 2.195745 2.821557 4.197331 8 H 1.088336 2.158491 3.409092 3.898208 3.411651 9 H 2.158634 1.089064 2.163364 3.426968 3.895650 10 C 3.804227 2.551554 1.501348 2.459838 3.754352 11 C 4.269518 3.758384 2.467179 1.479756 2.530927 12 H 3.413211 3.894723 3.418407 2.164409 1.088129 13 H 2.160383 3.408109 3.883905 3.412519 2.155434 14 H 4.860887 4.602747 3.425223 2.177565 2.704199 15 O 4.431853 3.390661 2.370054 2.840626 4.057069 16 O 6.330941 5.634268 4.383002 3.898705 4.890741 17 S 4.927487 4.251307 3.092685 2.729229 3.737350 18 H 4.895119 4.189347 2.817504 2.172379 3.344185 19 H 4.093383 2.722912 2.198804 3.423534 4.598427 6 7 8 9 10 6 C 0.000000 7 H 4.905483 0.000000 8 H 2.161459 5.504430 0.000000 9 H 3.410796 3.626187 2.487920 0.000000 10 C 4.269492 1.103459 4.688830 2.794177 0.000000 11 C 3.786953 2.715871 5.353494 4.621842 2.726717 12 H 2.156614 4.932168 4.308145 4.983767 4.615522 13 H 1.089546 5.985132 2.485137 4.307978 5.354044 14 H 4.082596 3.765089 5.928415 5.550508 3.823248 15 O 4.699315 2.096186 5.318095 3.713621 1.452508 16 O 6.010361 3.790801 7.335807 6.244505 3.812584 17 S 4.710725 3.062556 5.908698 4.886850 2.743218 18 H 4.554750 2.253883 5.974118 4.926823 2.710471 19 H 4.856178 1.803395 4.791759 2.514748 1.106052 11 12 13 14 15 11 C 0.000000 12 H 2.771215 0.000000 13 H 4.667880 2.481627 0.000000 14 H 1.097730 2.490164 4.777826 0.000000 15 O 2.661279 4.760405 5.712958 3.632937 0.000000 16 O 2.676911 5.018085 6.843691 2.897102 2.753413 17 S 1.926985 4.081262 5.588999 2.505640 1.667118 18 H 1.101735 3.603838 5.478381 1.752946 2.918611 19 H 3.825606 5.544042 5.923207 4.919660 2.005366 16 17 18 19 16 O 0.000000 17 S 1.453378 0.000000 18 H 2.887054 2.500502 0.000000 19 H 4.629154 3.589147 3.784490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810581 0.7263796 0.6064496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6588094048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662798725115E-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 -0.000019954 -0.000093017 0.002885258 2 6 0.001445932 0.000016947 0.001120693 3 6 0.003402697 -0.000780791 -0.006150289 4 6 0.003410337 -0.000960967 -0.007643362 5 6 0.000944363 -0.000577490 0.000362300 6 6 -0.000665243 0.000300876 0.002707442 7 1 -0.000327855 0.000250942 -0.000039843 8 1 -0.000052386 0.000068647 0.000389864 9 1 0.000035985 0.000003192 0.000314782 10 6 0.002197928 0.001308457 -0.003284154 11 6 0.005350005 0.000173146 -0.009268784 12 1 -0.000085623 -0.000055147 0.000210214 13 1 -0.000140378 0.000021085 0.000405445 14 1 0.000367390 -0.000122179 -0.000885294 15 8 0.003395253 0.006703392 0.003569520 16 8 -0.002638025 0.007572667 0.004033849 17 16 -0.016448742 -0.013349991 0.011749675 18 1 -0.000112258 -0.000597484 -0.000285125 19 1 -0.000059426 0.000117715 -0.000192191 ------------------------------------------------------------------- Cartesian Forces: Max 0.016448742 RMS 0.004214657 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 = 0.000001736 at pt 33 Maximum DWI gradient std dev = 0.003465152 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.30469 # 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 -3.059537 0.251698 -0.548041 2 6 0 -2.136765 1.196673 -0.092955 3 6 0 -0.914896 0.772882 0.445170 4 6 0 -0.630253 -0.603449 0.571889 5 6 0 -1.591871 -1.544793 0.169916 6 6 0 -2.784635 -1.115770 -0.415549 7 1 0 0.703597 1.645834 1.643396 8 1 0 -3.986821 0.576820 -1.016094 9 1 0 -2.347646 2.259960 -0.197908 10 6 0 0.256811 1.693429 0.635153 11 6 0 0.764892 -0.976385 0.900755 12 1 0 -1.389269 -2.608563 0.276095 13 1 0 -3.502504 -1.849605 -0.780612 14 1 0 0.943802 -2.059940 0.952760 15 8 0 1.245301 1.320361 -0.353434 16 8 0 3.194617 -0.597954 -0.116967 17 16 0 1.833668 -0.243452 -0.488595 18 1 0 1.110432 -0.577182 1.869401 19 1 0 0.047075 2.749018 0.377894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396992 0.000000 3 C 2.420245 1.400765 0.000000 4 C 2.808370 2.439680 1.411158 0.000000 5 C 2.428351 2.807427 2.430160 1.404429 0.000000 6 C 1.401105 2.423055 2.793522 2.424638 1.396251 7 H 4.572438 3.359215 2.194838 2.826050 4.197668 8 H 1.088409 2.158497 3.407413 3.896316 3.412279 9 H 2.159282 1.089066 2.162805 3.426535 3.896491 10 C 3.804825 2.550708 1.502131 2.463033 3.757679 11 C 4.270065 3.758890 2.467626 1.481102 2.532103 12 H 3.413223 3.895481 3.418740 2.164274 1.088084 13 H 2.160043 3.408507 3.882743 3.410570 2.155674 14 H 4.860329 4.603145 3.425972 2.178090 2.703305 15 O 4.439768 3.394337 2.367267 2.841649 4.066024 16 O 6.326308 5.625380 4.368442 3.886410 4.887665 17 S 4.918553 4.242032 3.075622 2.706498 3.723096 18 H 4.890779 4.188281 2.820117 2.171224 3.335710 19 H 4.092065 2.720411 2.198870 3.425703 4.600675 6 7 8 9 10 6 C 0.000000 7 H 4.902395 0.000000 8 H 2.161196 5.496882 0.000000 9 H 3.410848 3.616301 2.487828 0.000000 10 C 4.271530 1.103829 4.688480 2.792515 0.000000 11 C 3.788301 2.726042 5.354021 4.622649 2.730677 12 H 2.157278 4.934521 4.308561 4.984545 4.620134 13 H 1.089550 5.982073 2.485468 4.308337 5.356297 14 H 4.082275 3.777226 5.927895 5.551505 3.828918 15 O 4.709456 2.094447 5.326075 3.717029 1.446927 16 O 6.009055 3.786640 7.332229 6.236257 3.800898 17 S 4.700532 3.064612 5.901627 4.882106 2.738758 18 H 4.547815 2.271210 5.969908 4.927621 2.721712 19 H 4.856410 1.802646 4.788943 2.511058 1.106544 11 12 13 14 15 11 C 0.000000 12 H 2.773917 0.000000 13 H 4.669066 2.481614 0.000000 14 H 1.099457 2.490398 4.776867 0.000000 15 O 2.660606 4.772180 5.724754 3.636410 0.000000 16 O 2.661302 5.020862 6.845325 2.889271 2.745119 17 S 1.899939 4.070113 5.580298 2.483746 1.676292 18 H 1.103194 3.593555 5.469992 1.751162 2.925723 19 H 3.829787 5.547713 5.923595 4.925512 2.002910 16 17 18 19 16 O 0.000000 17 S 1.454634 0.000000 18 H 2.879221 2.488894 0.000000 19 H 4.621052 3.591322 3.797227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872500 0.7290486 0.6071011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8357075755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680067146279E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194966 -0.000045278 0.002799422 2 6 0.001156206 -0.000016063 0.000600769 3 6 0.002947421 -0.000532405 -0.005231001 4 6 0.002637035 -0.000758273 -0.006450766 5 6 0.000791534 -0.000597371 -0.000243392 6 6 -0.000702500 0.000107538 0.002693394 7 1 -0.000257984 0.000214146 -0.000038507 8 1 -0.000099382 0.000036704 0.000429634 9 1 0.000017989 -0.000002584 0.000259286 10 6 0.001183301 0.001511764 -0.002293017 11 6 0.002640940 -0.001488924 -0.005681204 12 1 -0.000051636 -0.000047803 0.000147159 13 1 -0.000181319 0.000023238 0.000454273 14 1 0.000137581 -0.000218724 -0.000597331 15 8 0.004903555 0.004974615 0.002728158 16 8 -0.002424247 0.007464810 0.003981955 17 16 -0.012321910 -0.010185516 0.006800035 18 1 -0.000123696 -0.000548528 -0.000180642 19 1 -0.000057922 0.000108652 -0.000178223 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321910 RMS 0.003220635 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492711 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57295 # 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 -3.060273 0.251561 -0.541599 2 6 0 -2.134312 1.196624 -0.092077 3 6 0 -0.908559 0.771802 0.433929 4 6 0 -0.625111 -0.605043 0.558488 5 6 0 -1.590330 -1.546192 0.168789 6 6 0 -2.786535 -1.115645 -0.409441 7 1 0 0.697308 1.651347 1.642695 8 1 0 -3.990230 0.577630 -1.003834 9 1 0 -2.347243 2.260000 -0.191913 10 6 0 0.259253 1.696620 0.630206 11 6 0 0.768797 -0.981054 0.890493 12 1 0 -1.390339 -2.610014 0.278959 13 1 0 -3.508149 -1.849085 -0.767909 14 1 0 0.945095 -2.066476 0.939318 15 8 0 1.254410 1.327833 -0.348890 16 8 0 3.190804 -0.585111 -0.110104 17 16 0 1.824424 -0.251117 -0.484326 18 1 0 1.106987 -0.591216 1.866618 19 1 0 0.046035 2.751719 0.372544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397361 0.000000 3 C 2.419128 1.399866 0.000000 4 C 2.806060 2.438632 1.411227 0.000000 5 C 2.428435 2.808381 2.430681 1.403308 0.000000 6 C 1.400589 2.423365 2.792941 2.422675 1.396648 7 H 4.566176 3.351758 2.193975 2.831183 4.198803 8 H 1.088486 2.158445 3.406106 3.894046 3.412504 9 H 2.159750 1.089072 2.162458 3.425976 3.897451 10 C 3.805335 2.549675 1.502531 2.466759 3.761608 11 C 4.269895 3.759756 2.468700 1.481415 2.530952 12 H 3.413298 3.896364 3.419475 2.164167 1.088049 13 H 2.159751 3.408888 3.882181 3.408647 2.155731 14 H 4.858949 4.603732 3.427430 2.178615 2.700517 15 O 4.451066 3.400972 2.366519 2.844635 4.076832 16 O 6.321564 5.615315 4.352236 3.874096 4.884742 17 S 4.910828 4.233368 3.059208 2.685693 3.710031 18 H 4.886291 4.187945 2.823623 2.170613 3.327180 19 H 4.090917 2.718108 2.198884 3.428245 4.603396 6 7 8 9 10 6 C 0.000000 7 H 4.899456 0.000000 8 H 2.160872 5.489080 0.000000 9 H 3.411052 3.606320 2.487768 0.000000 10 C 4.273936 1.104118 4.688319 2.790538 0.000000 11 C 3.787919 2.738696 5.354093 4.624472 2.738124 12 H 2.157868 4.937332 4.308836 4.985421 4.625108 13 H 1.089569 5.979123 2.485359 4.308603 5.359111 14 H 4.080232 3.791879 5.926599 5.553159 3.837554 15 O 4.722657 2.093189 5.338353 3.723639 1.443943 16 O 6.008298 3.780419 7.329254 6.226662 3.787921 17 S 4.691904 3.068221 5.896348 4.877912 2.735986 18 H 4.540373 2.290648 5.965511 4.929371 2.735245 19 H 4.857104 1.802293 4.786702 2.507625 1.106836 11 12 13 14 15 11 C 0.000000 12 H 2.772968 0.000000 13 H 4.668623 2.481948 0.000000 14 H 1.100729 2.487119 4.774229 0.000000 15 O 2.665118 4.784927 5.740240 3.643691 0.000000 16 O 2.650299 5.023790 6.848818 2.887721 2.732397 17 S 1.880768 4.059766 5.574070 2.468909 1.684144 18 H 1.104158 3.582295 5.460994 1.749996 2.934785 19 H 3.837219 5.551586 5.924547 4.934019 2.002022 16 17 18 19 16 O 0.000000 17 S 1.455537 0.000000 18 H 2.872239 2.481395 0.000000 19 H 4.610526 3.593594 3.812229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918945 0.7313931 0.6075471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608359290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693704863734E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419511 -0.000039281 0.002698727 2 6 0.000962136 -0.000049938 0.000185093 3 6 0.002451831 -0.000381446 -0.004409619 4 6 0.001749627 -0.000647949 -0.005048731 5 6 0.000512836 -0.000561015 -0.000665862 6 6 -0.000897761 -0.000014046 0.002516691 7 1 -0.000211978 0.000177407 -0.000048344 8 1 -0.000129079 0.000022826 0.000449096 9 1 0.000021527 -0.000007973 0.000174089 10 6 0.000967308 0.001189168 -0.001981768 11 6 0.000867015 -0.002328846 -0.003234426 12 1 -0.000026770 -0.000042074 0.000059853 13 1 -0.000203989 0.000025143 0.000454553 14 1 -0.000013844 -0.000250140 -0.000388735 15 8 0.005300978 0.003583110 0.002499173 16 8 -0.002035046 0.007134351 0.003757918 17 16 -0.008737320 -0.007403017 0.003280049 18 1 -0.000140330 -0.000481074 -0.000098191 19 1 -0.000017632 0.000074793 -0.000199566 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737320 RMS 0.002490070 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003271363 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84123 # 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 -3.061840 0.251440 -0.534012 2 6 0 -2.131784 1.196465 -0.092046 3 6 0 -0.902189 0.770742 0.422360 4 6 0 -0.621167 -0.606808 0.545935 5 6 0 -1.589346 -1.547767 0.166534 6 6 0 -2.789516 -1.115723 -0.402586 7 1 0 0.690938 1.656790 1.641535 8 1 0 -3.995326 0.578460 -0.988591 9 1 0 -2.346366 2.259906 -0.187625 10 6 0 0.261927 1.699365 0.624752 11 6 0 0.769800 -0.988026 0.883190 12 1 0 -1.391107 -2.611597 0.279554 13 1 0 -3.515738 -1.848473 -0.753117 14 1 0 0.943125 -2.074885 0.928360 15 8 0 1.265789 1.334285 -0.343716 16 8 0 3.187114 -0.570293 -0.102317 17 16 0 1.816515 -0.257883 -0.481991 18 1 0 1.102439 -0.606011 1.864903 19 1 0 0.046118 2.753765 0.365304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397644 0.000000 3 C 2.418349 1.399198 0.000000 4 C 2.803526 2.437371 1.411343 0.000000 5 C 2.428198 2.809254 2.431690 1.402398 0.000000 6 C 1.400203 2.423894 2.793080 2.420832 1.396771 7 H 4.559753 3.344392 2.193062 2.836518 4.200536 8 H 1.088568 2.158359 3.405180 3.891603 3.412314 9 H 2.160052 1.089077 2.162253 3.425270 3.898318 10 C 3.806132 2.548834 1.502820 2.470728 3.765772 11 C 4.269215 3.760621 2.470056 1.481167 2.528334 12 H 3.413242 3.897182 3.420476 2.164012 1.088029 13 H 2.159552 3.409397 3.882354 3.407023 2.155729 14 H 4.856959 4.604130 3.429112 2.179106 2.696598 15 O 4.465102 3.409667 2.367399 2.849548 4.088811 16 O 6.317517 5.604659 4.335442 3.863232 4.882858 17 S 4.905146 4.225665 3.044219 2.668458 3.699226 18 H 4.881724 4.187931 2.827528 2.170367 3.319197 19 H 4.090208 2.716175 2.198845 3.430940 4.606238 6 7 8 9 10 6 C 0.000000 7 H 4.896818 0.000000 8 H 2.160471 5.481006 0.000000 9 H 3.411373 3.596497 2.487544 0.000000 10 C 4.276850 1.104406 4.688656 2.788790 0.000000 11 C 3.786589 2.752519 5.353864 4.626684 2.747144 12 H 2.158356 4.940550 4.308899 4.986213 4.629911 13 H 1.089583 5.976399 2.485047 4.308828 5.362502 14 H 4.077256 3.807573 5.924798 5.554870 3.847229 15 O 4.738302 2.091814 5.354107 3.732131 1.441857 16 O 6.008974 3.772507 7.327520 6.215843 3.773154 17 S 4.685906 3.072826 5.893522 4.873961 2.733577 18 H 4.533060 2.310734 5.960923 4.931593 2.749399 19 H 4.858335 1.802197 4.785211 2.504716 1.107089 11 12 13 14 15 11 C 0.000000 12 H 2.769454 0.000000 13 H 4.667301 2.482503 0.000000 14 H 1.101518 2.481460 4.770752 0.000000 15 O 2.672908 4.797661 5.758520 3.653044 0.000000 16 O 2.643697 5.027211 6.854597 2.891639 2.716097 17 S 1.868807 4.050773 5.571033 2.460365 1.690390 18 H 1.104693 3.571201 5.452091 1.749310 2.944390 19 H 3.846157 5.555185 5.926068 4.943431 2.001307 16 17 18 19 16 O 0.000000 17 S 1.456123 0.000000 18 H 2.866548 2.477703 0.000000 19 H 4.597161 3.594752 3.827886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959245 0.7332126 0.6077222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418531005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704810577107E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648101 -0.000007904 0.002574590 2 6 0.000808760 -0.000091633 -0.000133398 3 6 0.001966944 -0.000342088 -0.003679675 4 6 0.001013242 -0.000612052 -0.003781081 5 6 0.000160067 -0.000500726 -0.000870542 6 6 -0.001134358 -0.000058397 0.002265411 7 1 -0.000178009 0.000137579 -0.000059193 8 1 -0.000142601 0.000023337 0.000448044 9 1 0.000037306 -0.000009671 0.000083953 10 6 0.000907368 0.000746640 -0.001822147 11 6 -0.000027194 -0.002431173 -0.001968205 12 1 -0.000020210 -0.000039989 -0.000018800 13 1 -0.000210986 0.000029459 0.000418154 14 1 -0.000081502 -0.000233056 -0.000268443 15 8 0.005153885 0.002444265 0.002321867 16 8 -0.001552098 0.006608081 0.003406364 17 16 -0.005933091 -0.005299660 0.001355031 18 1 -0.000137592 -0.000399651 -0.000059339 19 1 0.000018170 0.000036638 -0.000212590 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608081 RMS 0.001984569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003179967 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10982 # 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 -3.064446 0.251462 -0.525414 2 6 0 -2.129249 1.196156 -0.092914 3 6 0 -0.896149 0.769487 0.410832 4 6 0 -0.618583 -0.608878 0.534674 5 6 0 -1.589341 -1.549428 0.163477 6 6 0 -2.793835 -1.115849 -0.395236 7 1 0 0.684528 1.661703 1.639882 8 1 0 -4.001989 0.579682 -0.970882 9 1 0 -2.344588 2.259695 -0.185853 10 6 0 0.264864 1.701208 0.618754 11 6 0 0.768972 -0.995963 0.877403 12 1 0 -1.392089 -2.613320 0.277637 13 1 0 -3.525061 -1.847631 -0.737285 14 1 0 0.939314 -2.083898 0.918774 15 8 0 1.278586 1.339440 -0.338066 16 8 0 3.184008 -0.554099 -0.093957 17 16 0 1.810209 -0.263699 -0.480908 18 1 0 1.097321 -0.620545 1.863425 19 1 0 0.047289 2.754801 0.356453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397890 0.000000 3 C 2.417937 1.398694 0.000000 4 C 2.801110 2.436006 1.411477 0.000000 5 C 2.427697 2.809888 2.432913 1.401710 0.000000 6 C 1.399898 2.424549 2.793823 2.419395 1.396767 7 H 4.553251 3.337163 2.192066 2.841676 4.202572 8 H 1.088649 2.158245 3.404615 3.889320 3.411854 9 H 2.160207 1.089092 2.162113 3.424465 3.898954 10 C 3.807255 2.548201 1.503092 2.474681 3.769879 11 C 4.268379 3.761195 2.471260 1.480746 2.525401 12 H 3.413011 3.897797 3.421560 2.163831 1.088029 13 H 2.159456 3.410007 3.883125 3.405878 2.155762 14 H 4.854862 4.604166 3.430559 2.179509 2.692624 15 O 4.481153 3.419645 2.369635 2.856024 4.101477 16 O 6.314924 5.594113 4.319070 3.854592 4.882807 17 S 4.902004 4.219129 3.031014 2.655107 3.691243 18 H 4.877218 4.187890 2.831278 2.170263 3.312220 19 H 4.089902 2.714521 2.198751 3.433582 4.608925 6 7 8 9 10 6 C 0.000000 7 H 4.894437 0.000000 8 H 2.160052 5.472687 0.000000 9 H 3.411738 3.586983 2.487105 0.000000 10 C 4.280143 1.104708 4.689435 2.787210 0.000000 11 C 3.785178 2.766170 5.353586 4.628615 2.756040 12 H 2.158720 4.944074 4.308786 4.986817 4.634329 13 H 1.089585 5.973859 2.484728 4.309028 5.366250 14 H 4.074327 3.822884 5.923000 5.556169 3.856413 15 O 4.755662 2.090224 5.372352 3.741314 1.440144 16 O 6.011733 3.763426 7.327551 6.204132 3.757096 17 S 4.683025 3.077675 5.893472 4.870002 2.730972 18 H 4.526364 2.330027 5.956240 4.933767 2.762739 19 H 4.859934 1.802256 4.784310 2.502060 1.107339 11 12 13 14 15 11 C 0.000000 12 H 2.765094 0.000000 13 H 4.665970 2.483126 0.000000 14 H 1.101967 2.475233 4.767493 0.000000 15 O 2.681638 4.809980 5.778566 3.662513 0.000000 16 O 2.640300 5.031812 6.862849 2.899062 2.697352 17 S 1.861557 4.043615 5.571327 2.455748 1.695017 18 H 1.104985 3.561325 5.443882 1.748924 2.953127 19 H 3.854925 5.558304 5.927929 4.952265 2.000424 16 17 18 19 16 O 0.000000 17 S 1.456498 0.000000 18 H 2.861822 2.476176 0.000000 19 H 4.581560 3.594497 3.842719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003779 0.7344008 0.6075842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901974169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714077179760E-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 -0.000834887 0.000056053 0.002409075 2 6 0.000660124 -0.000127415 -0.000348046 3 6 0.001523983 -0.000365252 -0.003050406 4 6 0.000505346 -0.000609222 -0.002844022 5 6 -0.000174850 -0.000430725 -0.000896096 6 6 -0.001321764 -0.000035973 0.002020812 7 1 -0.000152024 0.000099728 -0.000066759 8 1 -0.000143683 0.000030333 0.000429076 9 1 0.000052538 -0.000008869 0.000010942 10 6 0.000813463 0.000363343 -0.001663324 11 6 -0.000369276 -0.002157299 -0.001440434 12 1 -0.000029394 -0.000037926 -0.000067840 13 1 -0.000208365 0.000034966 0.000369627 14 1 -0.000095719 -0.000196636 -0.000207787 15 8 0.004674242 0.001578754 0.002081092 16 8 -0.001046589 0.005932368 0.003011959 17 16 -0.003766445 -0.003810433 0.000509540 18 1 -0.000122919 -0.000320968 -0.000050048 19 1 0.000036221 0.000005173 -0.000207361 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932368 RMS 0.001614176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003651086 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37868 # 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 -3.068180 0.251777 -0.515974 2 6 0 -2.126834 1.195710 -0.094593 3 6 0 -0.890665 0.767872 0.399477 4 6 0 -0.617172 -0.611336 0.524417 5 6 0 -1.590546 -1.551109 0.160002 6 6 0 -2.799571 -1.115827 -0.387418 7 1 0 0.678008 1.665827 1.637768 8 1 0 -4.010032 0.581546 -0.951266 9 1 0 -2.341850 2.259424 -0.186613 10 6 0 0.267833 1.702048 0.612331 11 6 0 0.767208 -1.004025 0.871911 12 1 0 -1.393887 -2.615165 0.273773 13 1 0 -3.535982 -1.846402 -0.720795 14 1 0 0.934794 -2.092786 0.909472 15 8 0 1.291981 1.343304 -0.332194 16 8 0 3.181854 -0.537100 -0.085210 17 16 0 1.805674 -0.268668 -0.480442 18 1 0 1.091938 -0.634393 1.861533 19 1 0 0.049126 2.754785 0.346535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398107 0.000000 3 C 2.417846 1.398308 0.000000 4 C 2.799074 2.434680 1.411603 0.000000 5 C 2.427085 2.810238 2.434103 1.401224 0.000000 6 C 1.399649 2.425185 2.794897 2.418433 1.396739 7 H 4.546655 3.330049 2.190986 2.846491 4.204617 8 H 1.088721 2.158129 3.404362 3.887430 3.411312 9 H 2.160251 1.089123 2.161982 3.423644 3.899328 10 C 3.808589 2.547657 1.503366 2.478449 3.773752 11 C 4.267724 3.761442 2.472116 1.480360 2.522919 12 H 3.412669 3.898163 3.422569 2.163664 1.088042 13 H 2.159432 3.410612 3.884217 3.405201 2.155857 14 H 4.853109 4.603902 3.431583 2.179808 2.689324 15 O 4.498468 3.430239 2.372848 2.863436 4.114468 16 O 6.314334 5.584344 4.303869 3.848345 4.885095 17 S 4.901691 4.214013 3.019755 2.645249 3.686344 18 H 4.872825 4.187625 2.834550 2.170131 3.306252 19 H 4.089813 2.712953 2.198597 3.436038 4.611295 6 7 8 9 10 6 C 0.000000 7 H 4.892089 0.000000 8 H 2.159680 5.464109 0.000000 9 H 3.412060 3.577747 2.486524 0.000000 10 C 4.283560 1.105023 4.690469 2.785575 0.000000 11 C 3.784220 2.778956 5.353507 4.629991 2.763980 12 H 2.158966 4.947739 4.308585 4.987205 4.638347 13 H 1.089579 5.971288 2.484507 4.309189 5.370078 14 H 4.072082 3.837124 5.921630 5.556936 3.864439 15 O 4.774010 2.088477 5.392112 3.750360 1.438647 16 O 6.016951 3.753770 7.329711 6.192103 3.740570 17 S 4.683440 3.082323 5.896353 4.866163 2.728155 18 H 4.520332 2.347854 5.951508 4.935584 2.774637 19 H 4.861625 1.802389 4.783724 2.499279 1.107581 11 12 13 14 15 11 C 0.000000 12 H 2.761137 0.000000 13 H 4.665164 2.483693 0.000000 14 H 1.102224 2.469767 4.765114 0.000000 15 O 2.689834 4.821883 5.799522 3.670971 0.000000 16 O 2.639055 5.038316 6.873686 2.908406 2.677413 17 S 1.856884 4.038821 5.574971 2.453099 1.698326 18 H 1.105183 3.552994 5.436454 1.748721 2.960362 19 H 3.862682 5.560930 5.929849 4.959864 1.999411 16 17 18 19 16 O 0.000000 17 S 1.456755 0.000000 18 H 2.857800 2.475484 0.000000 19 H 4.564745 3.593135 3.856060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058946 0.7349213 0.6071015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134777089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721880531183E-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 -0.000952235 0.000133493 0.002200437 2 6 0.000502826 -0.000143625 -0.000460659 3 6 0.001138864 -0.000399236 -0.002533234 4 6 0.000192792 -0.000606290 -0.002231584 5 6 -0.000439146 -0.000356550 -0.000812690 6 6 -0.001428716 0.000023095 0.001819682 7 1 -0.000132359 0.000067515 -0.000070014 8 1 -0.000135615 0.000037825 0.000396433 9 1 0.000059493 -0.000007878 -0.000035089 10 6 0.000666713 0.000086744 -0.001483274 11 6 -0.000447220 -0.001795463 -0.001249551 12 1 -0.000045983 -0.000033698 -0.000086283 13 1 -0.000200364 0.000040645 0.000326327 14 1 -0.000087204 -0.000159426 -0.000178166 15 8 0.003991836 0.000961479 0.001787813 16 8 -0.000570882 0.005159405 0.002639478 17 16 -0.002044466 -0.002735031 0.000211817 18 1 -0.000107613 -0.000256638 -0.000052582 19 1 0.000039280 -0.000016365 -0.000188863 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159405 RMS 0.001322572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004431341 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64763 # 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 -3.073019 0.252496 -0.505881 2 6 0 -2.124714 1.195184 -0.096892 3 6 0 -0.885876 0.765838 0.388263 4 6 0 -0.616650 -0.614191 0.514610 5 6 0 -1.593037 -1.552747 0.156434 6 6 0 -2.806704 -1.115499 -0.379012 7 1 0 0.671250 1.669040 1.635251 8 1 0 -4.019225 0.584157 -0.930302 9 1 0 -2.338418 2.259167 -0.189368 10 6 0 0.270544 1.701958 0.605628 11 6 0 0.765038 -1.011902 0.865965 12 1 0 -1.396963 -2.617077 0.268820 13 1 0 -3.548461 -1.844668 -0.703474 14 1 0 0.930158 -2.101325 0.899635 15 8 0 1.305201 1.346002 -0.326376 16 8 0 3.180929 -0.519860 -0.076088 17 16 0 1.803103 -0.272852 -0.480182 18 1 0 1.086314 -0.647648 1.858901 19 1 0 0.051156 2.753836 0.336072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.417976 1.398011 0.000000 4 C 2.797552 2.433523 1.411710 0.000000 5 C 2.426502 2.810335 2.435089 1.400897 0.000000 6 C 1.399439 2.425687 2.796018 2.417893 1.396737 7 H 4.539889 3.322992 2.189840 2.850906 4.206401 8 H 1.088779 2.158031 3.404336 3.886043 3.410828 9 H 2.160220 1.089165 2.161844 3.422902 3.899470 10 C 3.809961 2.547080 1.503621 2.481923 3.777276 11 C 4.267475 3.761515 2.472665 1.480096 2.521204 12 H 3.412298 3.898295 3.423388 2.163528 1.088060 13 H 2.159441 3.411114 3.885355 3.404896 2.156001 14 H 4.851945 4.603508 3.432215 2.180006 2.686968 15 O 4.516280 3.440890 2.376577 2.871084 4.127425 16 O 6.316101 5.575990 4.290402 3.844402 4.889957 17 S 4.904408 4.210676 3.010595 2.638433 3.684723 18 H 4.868522 4.187107 2.837297 2.169867 3.300988 19 H 4.089750 2.711322 2.198384 3.438233 4.613275 6 7 8 9 10 6 C 0.000000 7 H 4.889487 0.000000 8 H 2.159389 5.455236 0.000000 9 H 3.412276 3.568695 2.485912 0.000000 10 C 4.286844 1.105338 4.691554 2.783735 0.000000 11 C 3.783919 2.790707 5.353799 4.630881 2.770800 12 H 2.159119 4.951307 4.308371 4.987388 4.641991 13 H 1.089572 5.968395 2.484404 4.309289 5.373742 14 H 4.070740 3.850171 5.920885 5.557284 3.871238 15 O 4.792652 2.086679 5.412453 3.758802 1.437307 16 O 6.024807 3.744123 7.334219 6.180535 3.724453 17 S 4.687282 3.086599 5.902253 4.862910 2.725361 18 H 4.514723 2.364179 5.946725 4.936980 2.785107 19 H 4.863174 1.802545 4.783223 2.496166 1.107809 11 12 13 14 15 11 C 0.000000 12 H 2.758155 0.000000 13 H 4.665074 2.484133 0.000000 14 H 1.102379 2.465647 4.763807 0.000000 15 O 2.696881 4.833419 5.820705 3.678019 0.000000 16 O 2.639337 5.047215 6.887193 2.918739 2.657526 17 S 1.853614 4.036932 5.582088 2.451375 1.700662 18 H 1.105359 3.545937 5.429526 1.748642 2.966140 19 H 3.869263 5.563118 5.931622 4.966169 1.998364 16 17 18 19 16 O 0.000000 17 S 1.456952 0.000000 18 H 2.854457 2.474988 0.000000 19 H 4.547795 3.591160 3.867901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127040 0.7347653 0.6062459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142291680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728463082006E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998929 0.000203635 0.001964302 2 6 0.000340833 -0.000139813 -0.000487583 3 6 0.000815645 -0.000416197 -0.002118411 4 6 0.000016343 -0.000586924 -0.001850173 5 6 -0.000619539 -0.000281927 -0.000680626 6 6 -0.001458585 0.000088618 0.001663032 7 1 -0.000116871 0.000041650 -0.000069611 8 1 -0.000121777 0.000042979 0.000355161 9 1 0.000057068 -0.000007436 -0.000055781 10 6 0.000493025 -0.000090431 -0.001292956 11 6 -0.000420243 -0.001470625 -0.001191005 12 1 -0.000062358 -0.000027895 -0.000083757 13 1 -0.000188388 0.000045857 0.000293383 14 1 -0.000072838 -0.000128169 -0.000164759 15 8 0.003226290 0.000538518 0.001463769 16 8 -0.000161188 0.004341412 0.002326883 17 16 -0.000666971 -0.001914733 0.000150198 18 1 -0.000095391 -0.000209888 -0.000058157 19 1 0.000033873 -0.000028632 -0.000163909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341412 RMS 0.001088828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005373788 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91657 # 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 -3.078864 0.253671 -0.495337 2 6 0 -2.123085 1.194656 -0.099557 3 6 0 -0.881882 0.763411 0.377148 4 6 0 -0.616762 -0.617380 0.504769 5 6 0 -1.596772 -1.554281 0.153017 6 6 0 -2.815129 -1.114774 -0.369883 7 1 0 0.664198 1.671277 1.632377 8 1 0 -4.029303 0.587490 -0.908566 9 1 0 -2.334725 2.258985 -0.193340 10 6 0 0.272742 1.701076 0.598785 11 6 0 0.762743 -1.019549 0.859107 12 1 0 -1.401534 -2.618975 0.263565 13 1 0 -3.562425 -1.842382 -0.684990 14 1 0 0.925644 -2.109533 0.888570 15 8 0 1.317553 1.347689 -0.320930 16 8 0 3.181402 -0.502997 -0.066479 17 16 0 1.802692 -0.276221 -0.479900 18 1 0 1.080402 -0.660685 1.855366 19 1 0 0.053010 2.752143 0.325512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398430 0.000000 3 C 2.418221 1.397786 0.000000 4 C 2.796585 2.432631 1.411793 0.000000 5 C 2.426036 2.810241 2.435775 1.400690 0.000000 6 C 1.399263 2.425998 2.796977 2.417692 1.396777 7 H 4.532911 3.315978 2.188649 2.854874 4.207698 8 H 1.088819 2.157964 3.404448 3.885185 3.410476 9 H 2.160145 1.089212 2.161701 3.422313 3.899428 10 C 3.811213 2.546396 1.503826 2.485014 3.780363 11 C 4.267734 3.761615 2.473060 1.479977 2.520281 12 H 3.411959 3.898240 3.423956 2.163431 1.088077 13 H 2.159454 3.411456 3.886336 3.404863 2.156166 14 H 4.851393 4.603131 3.432566 2.180101 2.685503 15 O 4.533848 3.451147 2.380380 2.878341 4.139969 16 O 6.320395 5.569623 4.279120 3.842585 4.897379 17 S 4.910256 4.209497 3.003715 2.634334 3.686512 18 H 4.864292 4.186448 2.839672 2.169412 3.296022 19 H 4.089595 2.709583 2.198123 3.440118 4.614848 6 7 8 9 10 6 C 0.000000 7 H 4.886394 0.000000 8 H 2.159189 5.446094 0.000000 9 H 3.412360 3.559801 2.485365 0.000000 10 C 4.289787 1.105639 4.692522 2.781655 0.000000 11 C 3.784264 2.801465 5.354526 4.631495 2.776630 12 H 2.159197 4.954509 4.308188 4.987394 4.645257 13 H 1.089568 5.964926 2.484399 4.309313 5.377051 14 H 4.070213 3.862141 5.920737 5.557381 3.876983 15 O 4.810944 2.084944 5.432502 3.766414 1.436102 16 O 6.035289 3.734956 7.341153 6.170275 3.709558 17 S 4.694629 3.090409 5.911168 4.860823 2.722869 18 H 4.509223 2.379286 5.941914 4.938093 2.794499 19 H 4.864447 1.802697 4.782672 2.492728 1.108017 11 12 13 14 15 11 C 0.000000 12 H 2.756253 0.000000 13 H 4.665659 2.484413 0.000000 14 H 1.102483 2.462909 4.763426 0.000000 15 O 2.702613 4.844532 5.841513 3.683594 0.000000 16 O 2.640728 5.058616 6.903312 2.929423 2.638885 17 S 1.851207 4.038353 5.592799 2.450092 1.702268 18 H 1.105541 3.539595 5.422698 1.748658 2.970870 19 H 3.874804 5.564930 5.933140 4.971360 1.997360 16 17 18 19 16 O 0.000000 17 S 1.457116 0.000000 18 H 2.851763 2.474466 0.000000 19 H 4.531713 3.589020 3.878580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207752 0.7339461 0.6050024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926289149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734029892866E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990542 0.000252764 0.001725084 2 6 0.000186748 -0.000124016 -0.000453152 3 6 0.000553007 -0.000408367 -0.001781851 4 6 -0.000076739 -0.000547964 -0.001604983 5 6 -0.000722025 -0.000211093 -0.000540102 6 6 -0.001425459 0.000140664 0.001535656 7 1 -0.000103041 0.000021655 -0.000066607 8 1 -0.000105829 0.000045047 0.000310704 9 1 0.000048022 -0.000007197 -0.000058590 10 6 0.000324286 -0.000191755 -0.001109531 11 6 -0.000359841 -0.001210753 -0.001183552 12 1 -0.000073932 -0.000021702 -0.000071083 13 1 -0.000172667 0.000049918 0.000268462 14 1 -0.000059192 -0.000103327 -0.000161079 15 8 0.002480619 0.000261344 0.001127758 16 8 0.000158941 0.003532098 0.002094436 17 16 0.000397826 -0.001264739 0.000170530 18 1 -0.000085546 -0.000178857 -0.000064395 19 1 0.000025363 -0.000033722 -0.000137707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532098 RMS 0.000907686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006386212 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18546 # 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 -3.085550 0.255274 -0.484546 2 6 0 -2.122120 1.194186 -0.102298 3 6 0 -0.878752 0.760700 0.366192 4 6 0 -0.617318 -0.620774 0.494627 5 6 0 -1.601595 -1.555652 0.149918 6 6 0 -2.824625 -1.113645 -0.360000 7 1 0 0.656964 1.672507 1.629166 8 1 0 -4.039968 0.591411 -0.886630 9 1 0 -2.331232 2.258912 -0.197747 10 6 0 0.274274 1.699568 0.591931 11 6 0 0.760479 -1.026979 0.851051 12 1 0 -1.407538 -2.620773 0.258567 13 1 0 -3.577618 -1.839592 -0.665219 14 1 0 0.921334 -2.117469 0.875679 15 8 0 1.328479 1.348535 -0.316228 16 8 0 3.183275 -0.487179 -0.056183 17 16 0 1.804525 -0.278700 -0.479499 18 1 0 1.074242 -0.673928 1.850829 19 1 0 0.054456 2.749919 0.315247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.418505 1.397626 0.000000 4 C 2.796141 2.432042 1.411847 0.000000 5 C 2.425721 2.810013 2.436137 1.400580 0.000000 6 C 1.399118 2.426109 2.797668 2.417750 1.396850 7 H 4.525785 3.309088 2.187446 2.858340 4.208358 8 H 1.088841 2.157928 3.404631 3.884817 3.410276 9 H 2.160049 1.089256 2.161566 3.421911 3.899249 10 C 3.812243 2.545598 1.503961 2.487648 3.782951 11 C 4.268481 3.761891 2.473451 1.479988 2.520015 12 H 3.411684 3.898046 3.424260 2.163370 1.088092 13 H 2.159453 3.411622 3.887056 3.405017 2.156325 14 H 4.851313 4.602838 3.432746 2.180080 2.684686 15 O 4.550516 3.460668 2.383929 2.884751 4.151738 16 O 6.327155 5.565639 4.270324 3.842623 4.907046 17 S 4.919145 4.210727 2.999254 2.632729 3.691670 18 H 4.860171 4.185844 2.841917 2.168752 3.290994 19 H 4.089322 2.707791 2.197832 3.441660 4.616035 6 7 8 9 10 6 C 0.000000 7 H 4.882713 0.000000 8 H 2.159077 5.436834 0.000000 9 H 3.412316 3.551169 2.484934 0.000000 10 C 4.292262 1.105912 4.693276 2.779410 0.000000 11 C 3.785120 2.811299 5.355653 4.632033 2.781653 12 H 2.159213 4.957112 4.308050 4.987260 4.648115 13 H 1.089567 5.960766 2.484465 4.309262 5.379884 14 H 4.070231 3.873184 5.921004 5.557350 3.881878 15 O 4.828304 2.083374 5.451497 3.773103 1.435035 16 O 6.048110 3.726512 7.350391 6.162049 3.696512 17 S 4.705364 3.093635 5.922918 4.860386 2.720878 18 H 4.503586 2.393535 5.937164 4.939177 2.803258 19 H 4.865407 1.802836 4.782047 2.489128 1.108202 11 12 13 14 15 11 C 0.000000 12 H 2.755270 0.000000 13 H 4.666745 2.484527 0.000000 14 H 1.102566 2.461257 4.763628 0.000000 15 O 2.707070 4.855057 5.861377 3.687763 0.000000 16 O 2.642801 5.072165 6.921678 2.939829 2.622544 17 S 1.849409 4.043191 5.606991 2.449001 1.703283 18 H 1.105735 3.533375 5.415633 1.748746 2.975085 19 H 3.879499 5.566414 5.934382 4.975644 1.996440 16 17 18 19 16 O 0.000000 17 S 1.457262 0.000000 18 H 2.849490 2.473853 0.000000 19 H 4.517330 3.587046 3.888535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298994 0.7325162 0.6033872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491811076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738779845469E-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 -0.000946556 0.000276120 0.001506191 2 6 0.000054135 -0.000104433 -0.000381670 3 6 0.000348756 -0.000379540 -0.001502041 4 6 -0.000123218 -0.000494241 -0.001429817 5 6 -0.000759878 -0.000148658 -0.000414929 6 6 -0.001345709 0.000170892 0.001420743 7 1 -0.000089059 0.000006857 -0.000061858 8 1 -0.000090850 0.000044362 0.000268148 9 1 0.000036075 -0.000006738 -0.000051410 10 6 0.000184319 -0.000240762 -0.000947014 11 6 -0.000295657 -0.001009794 -0.001193478 12 1 -0.000079114 -0.000015931 -0.000056169 13 1 -0.000153987 0.000052199 0.000247287 14 1 -0.000048096 -0.000083313 -0.000162862 15 8 0.001828841 0.000091667 0.000798387 16 8 0.000377203 0.002785664 0.001946892 17 16 0.001162431 -0.000750968 0.000198157 18 1 -0.000076636 -0.000159466 -0.000071015 19 1 0.000017000 -0.000033915 -0.000113543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785664 RMS 0.000775680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007337743 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45431 # 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 -3.092844 0.257207 -0.473684 2 6 0 -2.121911 1.193808 -0.104822 3 6 0 -0.876489 0.757856 0.355561 4 6 0 -0.618179 -0.624211 0.484157 5 6 0 -1.607235 -1.556822 0.147214 6 6 0 -2.834840 -1.112183 -0.349499 7 1 0 0.649839 1.672757 1.625620 8 1 0 -4.050917 0.595707 -0.864968 9 1 0 -2.328313 2.258952 -0.201922 10 6 0 0.275130 1.697611 0.585170 11 6 0 0.758333 -1.034177 0.841684 12 1 0 -1.414646 -2.622400 0.254104 13 1 0 -3.593558 -1.836430 -0.644406 14 1 0 0.917255 -2.125149 0.860599 15 8 0 1.337640 1.348738 -0.312635 16 8 0 3.186340 -0.472980 -0.044968 17 16 0 1.808477 -0.280242 -0.478989 18 1 0 1.068004 -0.687674 1.845248 19 1 0 0.055409 2.747381 0.305579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.418787 1.397528 0.000000 4 C 2.796127 2.431728 1.411868 0.000000 5 C 2.425541 2.809694 2.436213 1.400545 0.000000 6 C 1.399006 2.426053 2.798088 2.417992 1.396940 7 H 4.518687 3.302487 2.186268 2.861271 4.208355 8 H 1.088847 2.157918 3.404846 3.884846 3.410201 9 H 2.159942 1.089294 2.161451 3.421680 3.898972 10 C 3.813029 2.544742 1.504023 2.489792 3.785028 11 C 4.269594 3.762393 2.473932 1.480096 2.520190 12 H 3.411474 3.897755 3.424330 2.163341 1.088105 13 H 2.159439 3.411633 3.887508 3.405291 2.156460 14 H 4.851477 4.602613 3.432827 2.179927 2.684207 15 O 4.565804 3.469248 2.387047 2.890092 4.162454 16 O 6.336018 5.564108 4.264031 3.844113 4.918333 17 S 4.930702 4.214353 2.997192 2.633367 3.699847 18 H 4.856223 4.185487 2.844253 2.167904 3.285672 19 H 4.088975 2.706056 2.197531 3.442854 4.616885 6 7 8 9 10 6 C 0.000000 7 H 4.878522 0.000000 8 H 2.159037 5.427722 0.000000 9 H 3.412170 3.543010 2.484629 0.000000 10 C 4.294236 1.106146 4.693802 2.777145 0.000000 11 C 3.786277 2.820252 5.357058 4.632623 2.786028 12 H 2.159176 4.958985 4.307952 4.987018 4.650532 13 H 1.089567 5.955991 2.484576 4.309153 5.382198 14 H 4.070461 3.883408 5.921433 5.557248 3.886088 15 O 4.844283 2.082040 5.468882 3.778883 1.434118 16 O 6.062666 3.718722 7.361547 6.156256 3.685605 17 S 4.719034 3.096131 5.937066 4.861821 2.719465 18 H 4.497701 2.407225 5.932595 4.940494 2.811766 19 H 4.866097 1.802962 4.781401 2.485609 1.108361 11 12 13 14 15 11 C 0.000000 12 H 2.754912 0.000000 13 H 4.668086 2.484497 0.000000 14 H 1.102648 2.460256 4.764014 0.000000 15 O 2.710412 4.864793 5.879803 3.690676 0.000000 16 O 2.645054 5.087093 6.941565 2.949315 2.609214 17 S 1.848079 4.051129 5.624150 2.447948 1.703801 18 H 1.105939 3.526819 5.408158 1.748884 2.979285 19 H 3.883516 5.567608 5.935382 4.979194 1.995622 16 17 18 19 16 O 0.000000 17 S 1.457405 0.000000 18 H 2.847167 2.473131 0.000000 19 H 4.505146 3.585428 3.898144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397383 0.7305842 0.6014611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9864882446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742900941294E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883176 0.000277026 0.001322335 2 6 -0.000047918 -0.000085598 -0.000292655 3 6 0.000199352 -0.000338462 -0.001266871 4 6 -0.000144328 -0.000433894 -0.001288537 5 6 -0.000749028 -0.000098187 -0.000316980 6 6 -0.001236346 0.000180678 0.001307796 7 1 -0.000074458 -0.000003465 -0.000056195 8 1 -0.000078407 0.000041741 0.000231145 9 1 0.000024237 -0.000005891 -0.000039935 10 6 0.000084142 -0.000256320 -0.000813294 11 6 -0.000238775 -0.000855689 -0.001202165 12 1 -0.000078506 -0.000011073 -0.000043429 13 1 -0.000134193 0.000052311 0.000226758 14 1 -0.000039667 -0.000066564 -0.000166270 15 8 0.001307353 -0.000004233 0.000493479 16 8 0.000494243 0.002147215 0.001871831 17 16 0.001653131 -0.000361060 0.000203731 18 1 -0.000067938 -0.000147262 -0.000077647 19 1 0.000010282 -0.000031272 -0.000093097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147215 RMS 0.000684219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008113983 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72318 # 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 -3.100485 0.259340 -0.462860 2 6 0 -2.122437 1.193532 -0.106878 3 6 0 -0.875004 0.755031 0.345447 4 6 0 -0.619239 -0.627544 0.473490 5 6 0 -1.613354 -1.557782 0.144879 6 6 0 -2.845357 -1.110503 -0.338643 7 1 0 0.643195 1.672139 1.621726 8 1 0 -4.061873 0.600154 -0.843851 9 1 0 -2.326175 2.259091 -0.205369 10 6 0 0.275433 1.695378 0.578557 11 6 0 0.756347 -1.041119 0.831078 12 1 0 -1.422385 -2.623819 0.250187 13 1 0 -3.609656 -1.833063 -0.623083 14 1 0 0.913416 -2.132550 0.843310 15 8 0 1.344968 1.348491 -0.310422 16 8 0 3.190205 -0.460699 -0.032643 17 16 0 1.814193 -0.280892 -0.478439 18 1 0 1.061914 -0.702025 1.838657 19 1 0 0.055917 2.744719 0.296673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398575 0.000000 3 C 2.419057 1.397487 0.000000 4 C 2.796408 2.431614 1.411852 0.000000 5 C 2.425456 2.809319 2.436082 1.400569 0.000000 6 C 1.398925 2.425882 2.798302 2.418349 1.397026 7 H 4.511833 3.296340 2.185155 2.863691 4.207789 8 H 1.088842 2.157925 3.405078 3.885147 3.410209 9 H 2.159829 1.089324 2.161364 3.421570 3.898629 10 C 3.813604 2.543905 1.504027 2.491474 3.786640 11 C 4.270904 3.763087 2.474530 1.480253 2.520575 12 H 3.411314 3.897401 3.424227 2.163336 1.088115 13 H 2.159417 3.411534 3.887751 3.405634 2.156563 14 H 4.851661 4.602399 3.432847 2.179642 2.683791 15 O 4.579469 3.476829 2.389693 2.894363 4.171977 16 O 6.346363 5.564724 4.259915 3.846540 4.930446 17 S 4.944305 4.220075 2.997283 2.635892 3.710398 18 H 4.852501 4.185491 2.846812 2.166911 3.279980 19 H 4.088627 2.704489 2.197237 3.443727 4.617469 6 7 8 9 10 6 C 0.000000 7 H 4.874027 0.000000 8 H 2.159050 5.419031 0.000000 9 H 3.411961 3.535526 2.484428 0.000000 10 C 4.295760 1.106341 4.694144 2.775009 0.000000 11 C 3.787524 2.828373 5.358584 4.633309 2.789885 12 H 2.159096 4.960141 4.307880 4.986701 4.652513 13 H 1.089565 5.950828 2.484711 4.309007 5.384028 14 H 4.070623 3.892892 5.921798 5.557085 3.889749 15 O 4.858629 2.080968 5.484386 3.783849 1.433359 16 O 6.078149 3.711226 7.374016 6.152848 3.676701 17 S 4.734893 3.097783 5.952976 4.865052 2.718577 18 H 4.491577 2.420545 5.928299 4.942206 2.820273 19 H 4.866596 1.803078 4.780811 2.482386 1.108496 11 12 13 14 15 11 C 0.000000 12 H 2.754859 0.000000 13 H 4.669448 2.484361 0.000000 14 H 1.102744 2.459492 4.764260 0.000000 15 O 2.712882 4.873579 5.896469 3.692558 0.000000 16 O 2.646992 5.102458 6.962048 2.957390 2.599083 17 S 1.847111 4.061483 5.643429 2.446847 1.703905 18 H 1.106151 3.519698 5.400276 1.749048 2.983835 19 H 3.886998 5.568549 5.936200 4.982155 1.994910 16 17 18 19 16 O 0.000000 17 S 1.457558 0.000000 18 H 2.844227 2.472288 0.000000 19 H 4.495210 3.584223 3.907658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499146 0.7283033 0.5993227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9095576403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746551173446E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000811457 0.000263643 0.001176939 2 6 -0.000117508 -0.000068814 -0.000199514 3 6 0.000097590 -0.000293862 -0.001070176 4 6 -0.000150556 -0.000374554 -0.001165935 5 6 -0.000706010 -0.000060734 -0.000249224 6 6 -0.001113212 0.000176768 0.001193938 7 1 -0.000059795 -0.000010120 -0.000050606 8 1 -0.000068485 0.000038124 0.000201247 9 1 0.000014236 -0.000004706 -0.000027381 10 6 0.000022698 -0.000252306 -0.000709671 11 6 -0.000192120 -0.000737595 -0.001198753 12 1 -0.000073874 -0.000007347 -0.000034528 13 1 -0.000115340 0.000050333 0.000205785 14 1 -0.000033477 -0.000052247 -0.000168413 15 8 0.000916116 -0.000055995 0.000225832 16 8 0.000524734 0.001640311 0.001843782 17 16 0.001920369 -0.000084731 0.000186959 18 1 -0.000059494 -0.000138710 -0.000083450 19 1 0.000005585 -0.000027456 -0.000076830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920369 RMS 0.000620657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008702492 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99213 # 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 -3.108229 0.261567 -0.452100 2 6 0 -2.123584 1.193353 -0.108285 3 6 0 -0.874137 0.752334 0.335983 4 6 0 -0.620410 -0.630681 0.462792 5 6 0 -1.619633 -1.558552 0.142803 6 6 0 -2.855809 -1.108708 -0.327719 7 1 0 0.637358 1.670824 1.617466 8 1 0 -4.072636 0.604594 -0.823321 9 1 0 -2.324854 2.259313 -0.207769 10 6 0 0.275375 1.693008 0.572088 11 6 0 0.754532 -1.047794 0.819440 12 1 0 -1.430292 -2.625033 0.246637 13 1 0 -3.625402 -1.829629 -0.601836 14 1 0 0.909803 -2.139654 0.824092 15 8 0 1.350611 1.347937 -0.309715 16 8 0 3.194429 -0.450284 -0.019113 17 16 0 1.821208 -0.280792 -0.477924 18 1 0 1.056161 -0.716929 1.831171 19 1 0 0.056103 2.742066 0.288530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398556 0.000000 3 C 2.419317 1.397494 0.000000 4 C 2.796852 2.431617 1.411803 0.000000 5 C 2.425420 2.808913 2.435832 1.400637 0.000000 6 C 1.398872 2.425652 2.798393 2.418765 1.397097 7 H 4.505389 3.290744 2.184133 2.865690 4.206841 8 H 1.088831 2.157943 3.405321 3.885596 3.410252 9 H 2.159714 1.089347 2.161303 3.421527 3.898247 10 C 3.814022 2.543142 1.503992 2.492771 3.787873 11 C 4.272255 3.763903 2.475228 1.480421 2.520986 12 H 3.411183 3.897011 3.424018 2.163348 1.088124 13 H 2.159396 3.411373 3.887865 3.406007 2.156635 14 H 4.851713 4.602141 3.432825 2.179241 2.683260 15 O 4.591484 3.483461 2.391897 2.897692 4.180287 16 O 6.357493 5.566935 4.257419 3.849386 4.942638 17 S 4.959251 4.227425 2.999113 2.639861 3.722547 18 H 4.849013 4.185863 2.849627 2.165824 3.273957 19 H 4.088326 2.703149 2.196960 3.444338 4.617862 6 7 8 9 10 6 C 0.000000 7 H 4.869472 0.000000 8 H 2.159096 5.410946 0.000000 9 H 3.411726 3.528810 2.484300 0.000000 10 C 4.296927 1.106499 4.694360 2.773097 0.000000 11 C 3.788700 2.835746 5.360093 4.634083 2.793344 12 H 2.158987 4.960720 4.307816 4.986338 4.654106 13 H 1.089559 5.945552 2.484857 4.308847 5.385455 14 H 4.070547 3.901719 5.921957 5.556857 3.892981 15 O 4.871283 2.080147 5.497996 3.788145 1.432753 16 O 6.093779 3.703526 7.387134 6.151422 3.669345 17 S 4.752104 3.098542 5.969975 4.869799 2.718089 18 H 4.485288 2.433604 5.924299 4.944346 2.828907 19 H 4.866977 1.803188 4.780323 2.479580 1.108607 11 12 13 14 15 11 C 0.000000 12 H 2.754858 0.000000 13 H 4.670665 2.484166 0.000000 14 H 1.102855 2.458678 4.764187 0.000000 15 O 2.714743 4.881337 5.911257 3.693660 0.000000 16 O 2.648261 5.117442 6.982281 2.963863 2.591855 17 S 1.846413 4.073415 5.663904 2.445664 1.703676 18 H 1.106369 3.511989 5.392092 1.749221 2.988941 19 H 3.890078 5.569281 5.936887 4.984659 1.994303 16 17 18 19 16 O 0.000000 17 S 1.457729 0.000000 18 H 2.840219 2.471322 0.000000 19 H 4.487186 3.583395 3.917207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601129 0.7258340 0.5970798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245480708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749846738884E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738136 0.000244549 0.001065166 2 6 -0.000159009 -0.000053974 -0.000110286 3 6 0.000032984 -0.000251721 -0.000906768 4 6 -0.000147327 -0.000320949 -0.001057007 5 6 -0.000645859 -0.000034742 -0.000208716 6 6 -0.000988521 0.000166353 0.001080887 7 1 -0.000045908 -0.000013963 -0.000045910 8 1 -0.000060306 0.000034292 0.000178154 9 1 0.000006639 -0.000003356 -0.000015274 10 6 -0.000008307 -0.000238274 -0.000632341 11 6 -0.000155178 -0.000646692 -0.001178967 12 1 -0.000067133 -0.000004702 -0.000029477 13 1 -0.000098662 0.000046852 0.000184669 14 1 -0.000028987 -0.000040137 -0.000167894 15 8 0.000632362 -0.000085757 0.000000337 16 8 0.000493258 0.001263629 0.001835208 17 16 0.002027096 0.000093833 0.000160284 18 1 -0.000051700 -0.000131660 -0.000087632 19 1 0.000002694 -0.000023581 -0.000064433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027096 RMS 0.000573492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009188841 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26117 # 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 -3.115897 0.263826 -0.441378 2 6 0 -2.125204 1.193270 -0.108940 3 6 0 -0.873714 0.749817 0.327224 4 6 0 -0.621625 -0.633588 0.452192 5 6 0 -1.625830 -1.559163 0.140835 6 6 0 -2.865935 -1.106867 -0.316969 7 1 0 0.632539 1.669002 1.612817 8 1 0 -4.083082 0.608950 -0.803269 9 1 0 -2.324270 2.259613 -0.208945 10 6 0 0.275145 1.690598 0.565716 11 6 0 0.752876 -1.054223 0.807025 12 1 0 -1.438027 -2.626069 0.243183 13 1 0 -3.640457 -1.826205 -0.581143 14 1 0 0.906390 -2.146462 0.803367 15 8 0 1.354810 1.347151 -0.310527 16 8 0 3.198636 -0.441435 -0.004392 17 16 0 1.829077 -0.280136 -0.477484 18 1 0 1.050838 -0.732269 1.822953 19 1 0 0.056103 2.739496 0.281038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398519 0.000000 3 C 2.419570 1.397539 0.000000 4 C 2.797358 2.431672 1.411728 0.000000 5 C 2.425399 2.808496 2.435530 1.400735 0.000000 6 C 1.398841 2.425404 2.798428 2.419200 1.397146 7 H 4.499445 3.285713 2.183220 2.867386 4.205711 8 H 1.088817 2.157964 3.405569 3.886099 3.410299 9 H 2.159598 1.089365 2.161266 3.421508 3.897847 10 C 3.814326 2.542473 1.503937 2.493777 3.788822 11 C 4.273543 3.764778 2.475997 1.480572 2.521312 12 H 3.411065 3.896607 3.423757 2.163371 1.088133 13 H 2.159381 3.411187 3.887915 3.406385 2.156684 14 H 4.851564 4.601812 3.432771 2.178748 2.682537 15 O 4.601949 3.489242 2.393711 2.900235 4.187433 16 O 6.368805 5.570140 4.255947 3.852244 4.954379 17 S 4.974934 4.235927 3.002238 2.644837 3.735586 18 H 4.845728 4.186544 2.852663 2.164684 3.267694 19 H 4.088082 2.702036 2.196706 3.444751 4.618119 6 7 8 9 10 6 C 0.000000 7 H 4.865063 0.000000 8 H 2.159158 5.403541 0.000000 9 H 3.411489 3.522833 2.484216 0.000000 10 C 4.297828 1.106624 4.694489 2.771432 0.000000 11 C 3.789713 2.842487 5.361500 4.634925 2.796515 12 H 2.158858 4.960925 4.307752 4.985954 4.655384 13 H 1.089550 5.940406 2.485003 4.308688 5.386569 14 H 4.070178 3.909984 5.921859 5.556567 3.895893 15 O 4.882308 2.079547 5.509846 3.791904 1.432283 16 O 6.108971 3.695154 7.400333 6.151422 3.662976 17 S 4.769946 3.098419 5.987506 4.875728 2.717860 18 H 4.478917 2.446474 5.920561 4.946849 2.837716 19 H 4.867281 1.803294 4.779937 2.477205 1.108697 11 12 13 14 15 11 C 0.000000 12 H 2.754755 0.000000 13 H 4.671653 2.483947 0.000000 14 H 1.102981 2.457666 4.763743 0.000000 15 O 2.716218 4.888047 5.924197 3.694208 0.000000 16 O 2.648707 5.131526 7.001673 2.968835 2.586978 17 S 1.845910 4.086163 5.684793 2.444402 1.703192 18 H 1.106592 3.503798 5.383737 1.749389 2.994683 19 H 3.892873 5.569843 5.937469 4.986823 1.993794 16 17 18 19 16 O 0.000000 17 S 1.457919 0.000000 18 H 2.834927 2.470241 0.000000 19 H 4.480548 3.582871 3.926851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701273 0.7233081 0.5948233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7371113029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752865341876E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667171 0.000225452 0.000978940 2 6 -0.000179412 -0.000040624 -0.000028999 3 6 -0.000005619 -0.000214792 -0.000770983 4 6 -0.000138287 -0.000274955 -0.000960006 5 6 -0.000579872 -0.000017284 -0.000189516 6 6 -0.000870083 0.000154524 0.000971418 7 1 -0.000033383 -0.000015809 -0.000042417 8 1 -0.000053174 0.000030735 0.000160573 9 1 0.000001306 -0.000002024 -0.000004226 10 6 -0.000018845 -0.000220332 -0.000575208 11 6 -0.000126316 -0.000575925 -0.001143464 12 1 -0.000059752 -0.000002904 -0.000027517 13 1 -0.000084456 0.000042656 0.000164142 14 1 -0.000025716 -0.000030163 -0.000164575 15 8 0.000427510 -0.000107060 -0.000184678 16 8 0.000425931 0.000998817 0.001825860 17 16 0.002031054 0.000194977 0.000135754 18 1 -0.000044904 -0.000125096 -0.000089874 19 1 0.000001191 -0.000020192 -0.000055223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031054 RMS 0.000535272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009668927 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53029 # 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 -3.123372 0.266096 -0.430649 2 6 0 -2.127152 1.193283 -0.108795 3 6 0 -0.873586 0.747493 0.319172 4 6 0 -0.622834 -0.636270 0.441767 5 6 0 -1.631791 -1.559645 0.138826 6 6 0 -2.875586 -1.105008 -0.306562 7 1 0 0.628841 1.666845 1.607763 8 1 0 -4.093150 0.613216 -0.783536 9 1 0 -2.324295 2.259996 -0.208817 10 6 0 0.274889 1.688203 0.559384 11 6 0 0.751359 -1.060442 0.794086 12 1 0 -1.445383 -2.626958 0.239558 13 1 0 -3.654646 -1.822821 -0.561328 14 1 0 0.903136 -2.152996 0.781569 15 8 0 1.357802 1.346148 -0.312801 16 8 0 3.202570 -0.433747 0.011424 17 16 0 1.837452 -0.279122 -0.477118 18 1 0 1.045954 -0.747920 1.814179 19 1 0 0.056033 2.737034 0.274039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398471 0.000000 3 C 2.419817 1.397610 0.000000 4 C 2.797869 2.431740 1.411633 0.000000 5 C 2.425376 2.808080 2.435218 1.400853 0.000000 6 C 1.398829 2.425161 2.798447 2.419629 1.397173 7 H 4.494033 3.281209 2.182421 2.868898 4.204578 8 H 1.088802 2.157985 3.405817 3.886603 3.410333 9 H 2.159483 1.089378 2.161248 3.421489 3.897445 10 C 3.814543 2.541892 1.503873 2.494578 3.789567 11 C 4.274719 3.765673 2.476816 1.480694 2.521502 12 H 3.410951 3.896203 3.423479 2.163403 1.088141 13 H 2.159376 3.410998 3.887942 3.406757 2.156715 14 H 4.851211 4.601411 3.432694 2.178189 2.681612 15 O 4.611000 3.494265 2.395176 2.902115 4.193479 16 O 6.379871 5.573834 4.255007 3.854857 4.965373 17 S 4.990912 4.245200 3.006284 2.650454 3.748969 18 H 4.842599 4.187446 2.855860 2.163523 3.261292 19 H 4.087877 2.701116 2.196475 3.445022 4.618278 6 7 8 9 10 6 C 0.000000 7 H 4.860949 0.000000 8 H 2.159227 5.396818 0.000000 9 H 3.411264 3.517500 2.484156 0.000000 10 C 4.298533 1.106723 4.694550 2.769989 0.000000 11 C 3.790533 2.848714 5.362769 4.635813 2.799492 12 H 2.158717 4.960961 4.307682 4.985563 4.656419 13 H 1.089539 5.935570 2.485143 4.308537 5.387443 14 H 4.069527 3.917783 5.921517 5.556228 3.898573 15 O 4.891807 2.079133 5.520114 3.795229 1.431924 16 O 6.123372 3.685765 7.413206 6.152316 3.657082 17 S 4.787891 3.097460 6.005181 4.882545 2.717776 18 H 4.472531 2.459204 5.917027 4.949611 2.846708 19 H 4.867523 1.803395 4.779622 2.475212 1.108768 11 12 13 14 15 11 C 0.000000 12 H 2.754478 0.000000 13 H 4.672393 2.483727 0.000000 14 H 1.103118 2.456412 4.762958 0.000000 15 O 2.717470 4.893722 5.935383 3.694371 0.000000 16 O 2.648347 5.144481 7.019899 2.972597 2.583858 17 S 1.845539 4.099141 5.705545 2.443080 1.702519 18 H 1.106818 3.495279 5.375322 1.749548 3.001069 19 H 3.895478 5.570265 5.937951 4.988744 1.993376 16 17 18 19 16 O 0.000000 17 S 1.458126 0.000000 18 H 2.828360 2.469065 0.000000 19 H 4.474765 3.582582 3.936608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798495 0.7208161 0.5926176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6514765958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755657472669E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600755 0.000208973 0.000910549 2 6 -0.000185519 -0.000028469 0.000042808 3 6 -0.000027401 -0.000183668 -0.000657319 4 6 -0.000126201 -0.000236449 -0.000873677 5 6 -0.000515198 -0.000005556 -0.000185119 6 6 -0.000761896 0.000143889 0.000867711 7 1 -0.000022447 -0.000016352 -0.000040036 8 1 -0.000046713 0.000027650 0.000147022 9 1 -0.000002186 -0.000000828 0.000005566 10 6 -0.000017237 -0.000202044 -0.000532261 11 6 -0.000103788 -0.000519824 -0.001095575 12 1 -0.000052629 -0.000001662 -0.000027696 13 1 -0.000072527 0.000038368 0.000144794 14 1 -0.000023289 -0.000022142 -0.000158975 15 8 0.000277423 -0.000126654 -0.000334073 16 8 0.000343558 0.000821251 0.001805279 17 16 0.001975392 0.000239620 0.000119761 18 1 -0.000039231 -0.000118664 -0.000090318 19 1 0.000000646 -0.000017440 -0.000048440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975392 RMS 0.000502153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010202799 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79946 # 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 -3.130588 0.268384 -0.419873 2 6 0 -2.129314 1.193397 -0.107837 3 6 0 -0.873641 0.745352 0.311807 4 6 0 -0.624004 -0.638750 0.431560 5 6 0 -1.637437 -1.560022 0.136652 6 6 0 -2.884694 -1.103136 -0.296612 7 1 0 0.626296 1.664485 1.602298 8 1 0 -4.102814 0.617419 -0.763982 9 1 0 -2.324795 2.260472 -0.207363 10 6 0 0.274710 1.685848 0.553044 11 6 0 0.749960 -1.066491 0.780835 12 1 0 -1.452263 -2.627730 0.235539 13 1 0 -3.667908 -1.819473 -0.542592 14 1 0 0.900001 -2.159285 0.759077 15 8 0 1.359781 1.344911 -0.316450 16 8 0 3.206084 -0.426820 0.028189 17 16 0 1.846090 -0.277925 -0.476799 18 1 0 1.041471 -0.763774 1.805011 19 1 0 0.055980 2.734679 0.267384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398416 0.000000 3 C 2.420055 1.397698 0.000000 4 C 2.798356 2.431804 1.411524 0.000000 5 C 2.425343 2.807675 2.434916 1.400985 0.000000 6 C 1.398830 2.424933 2.798467 2.420043 1.397180 7 H 4.489148 3.277174 2.181738 2.870325 4.203576 8 H 1.088788 2.158003 3.406060 3.887081 3.410348 9 H 2.159370 1.089388 2.161244 3.421462 3.897048 10 C 3.814685 2.541378 1.503807 2.495235 3.790166 11 C 4.275774 3.766571 2.477669 1.480787 2.521549 12 H 3.410837 3.895808 3.423201 2.163442 1.088149 13 H 2.159379 3.410817 3.887963 3.407115 2.156733 14 H 4.850685 4.600953 3.432605 2.177587 2.680507 15 O 4.618769 3.498609 2.396320 2.903418 4.198483 16 O 6.390421 5.577641 4.254243 3.857097 4.975501 17 S 5.006897 4.254969 3.010968 2.656440 3.762320 18 H 4.839581 4.188483 2.859157 2.162361 3.254840 19 H 4.087683 2.700343 2.196267 3.445193 4.618355 6 7 8 9 10 6 C 0.000000 7 H 4.857225 0.000000 8 H 2.159297 5.390742 0.000000 9 H 3.411058 3.512693 2.484109 0.000000 10 C 4.299090 1.106798 4.694551 2.768725 0.000000 11 C 3.791166 2.854527 5.363900 4.636738 2.802342 12 H 2.158570 4.961003 4.307604 4.985177 4.657274 13 H 1.089527 5.931163 2.485276 4.308397 5.388128 14 H 4.068641 3.925195 5.920975 5.555859 3.901088 15 O 4.899888 2.078875 5.528967 3.798191 1.431656 16 O 6.136813 3.675144 7.425494 6.153670 3.651273 17 S 4.805596 3.095722 6.022754 4.890024 2.717759 18 H 4.466179 2.471823 5.913636 4.952521 2.855870 19 H 4.867697 1.803488 4.779338 2.473529 1.108824 11 12 13 14 15 11 C 0.000000 12 H 2.754015 0.000000 13 H 4.672900 2.483515 0.000000 14 H 1.103260 2.454930 4.761891 0.000000 15 O 2.718599 4.898384 5.944925 3.694259 0.000000 16 O 2.647301 5.156278 7.036835 2.975509 2.581984 17 S 1.845259 4.111951 5.725807 2.441719 1.701706 18 H 1.107047 3.486587 5.366935 1.749698 3.008069 19 H 3.897965 5.570569 5.938325 4.990492 1.993041 16 17 18 19 16 O 0.000000 17 S 1.458344 0.000000 18 H 2.820671 2.467817 0.000000 19 H 4.469390 3.582469 3.946475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892350 0.7184119 0.5905024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703751856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758257162599E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539909 0.000195512 0.000854087 2 6 -0.000182493 -0.000017370 0.000104930 3 6 -0.000038906 -0.000157828 -0.000561268 4 6 -0.000113031 -0.000204545 -0.000796764 5 6 -0.000455474 0.000002550 -0.000189780 6 6 -0.000665492 0.000135399 0.000771125 7 1 -0.000013101 -0.000016114 -0.000038513 8 1 -0.000040787 0.000025044 0.000136252 9 1 -0.000004287 0.000000166 0.000014074 10 6 -0.000009181 -0.000185197 -0.000498787 11 6 -0.000086061 -0.000474338 -0.001039459 12 1 -0.000046201 -0.000000736 -0.000029161 13 1 -0.000062549 0.000034344 0.000126953 14 1 -0.000021430 -0.000015785 -0.000151808 15 8 0.000164971 -0.000146967 -0.000453222 16 8 0.000259386 0.000707198 0.001770540 17 16 0.001888445 0.000246250 0.000113528 18 1 -0.000034620 -0.000112297 -0.000089328 19 1 0.000000719 -0.000015287 -0.000043401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888445 RMS 0.000472417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010802566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06866 # 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 -3.137509 0.270703 -0.409027 2 6 0 -2.131601 1.193616 -0.106079 3 6 0 -0.873801 0.743377 0.305096 4 6 0 -0.625115 -0.641055 0.421591 5 6 0 -1.642734 -1.560308 0.134225 6 6 0 -2.893237 -1.101245 -0.287188 7 1 0 0.624886 1.662017 1.596427 8 1 0 -4.112065 0.621594 -0.744506 9 1 0 -2.325651 2.261053 -0.204598 10 6 0 0.274669 1.683537 0.546661 11 6 0 0.748659 -1.072407 0.767445 12 1 0 -1.458641 -2.628407 0.230968 13 1 0 -3.680243 -1.816147 -0.525048 14 1 0 0.896948 -2.165357 0.736201 15 8 0 1.360899 1.343408 -0.321379 16 8 0 3.209108 -0.420313 0.045741 17 16 0 1.854829 -0.276678 -0.476493 18 1 0 1.037331 -0.779743 1.795589 19 1 0 0.056007 2.732414 0.260950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398355 0.000000 3 C 2.420283 1.397798 0.000000 4 C 2.798813 2.431862 1.411407 0.000000 5 C 2.425299 2.807282 2.434630 1.401126 0.000000 6 C 1.398841 2.424722 2.798492 2.420438 1.397170 7 H 4.484777 3.273553 2.181169 2.871739 4.202798 8 H 1.088774 2.158016 3.406296 3.887529 3.410346 9 H 2.159259 1.089396 2.161249 3.421427 3.896662 10 C 3.814761 2.540911 1.503741 2.495793 3.790656 11 C 4.276721 3.767467 2.478552 1.480857 2.521464 12 H 3.410723 3.895424 3.422931 2.163485 1.088156 13 H 2.159389 3.410645 3.887984 3.407458 2.156742 14 H 4.850029 4.600461 3.432512 2.176959 2.679262 15 O 4.625371 3.502335 2.397163 2.904195 4.202494 16 O 6.400302 5.581307 4.253420 3.858919 4.984756 17 S 5.022710 4.265043 3.016092 2.662601 3.775398 18 H 4.836638 4.189585 2.862497 2.161211 3.248410 19 H 4.087473 2.699674 2.196078 3.445290 4.618359 6 7 8 9 10 6 C 0.000000 7 H 4.853948 0.000000 8 H 2.159365 5.385272 0.000000 9 H 3.410868 3.508306 2.484069 0.000000 10 C 4.299528 1.106853 4.694493 2.767594 0.000000 11 C 3.791634 2.860001 5.364912 4.637695 2.805110 12 H 2.158419 4.961179 4.307518 4.984801 4.657991 13 H 1.089514 5.927261 2.485400 4.308267 5.388662 14 H 4.067574 3.932276 5.920287 5.555479 3.903479 15 O 4.906646 2.078751 5.536550 3.800837 1.431459 16 O 6.149237 3.663185 7.437044 6.155156 3.645276 17 S 4.822849 3.093266 6.040078 4.898001 2.717755 18 H 4.459898 2.484344 5.910339 4.955486 2.865175 19 H 4.867796 1.803572 4.779051 2.472087 1.108867 11 12 13 14 15 11 C 0.000000 12 H 2.753382 0.000000 13 H 4.673207 2.483313 0.000000 14 H 1.103406 2.453257 4.760606 0.000000 15 O 2.719658 4.902061 5.952931 3.693935 0.000000 16 O 2.645731 5.166997 7.052468 2.977918 2.580962 17 S 1.845041 4.124343 5.745375 2.440342 1.700796 18 H 1.107278 3.477854 5.358638 1.749839 3.015629 19 H 3.900380 5.570767 5.938582 4.992114 1.992784 16 17 18 19 16 O 0.000000 17 S 1.458572 0.000000 18 H 2.812076 2.466523 0.000000 19 H 4.464084 3.582487 3.956433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982727 0.7161238 0.5885003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953708239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760689125424E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484806 0.000184690 0.000805517 2 6 -0.000174069 -0.000007413 0.000157645 3 6 -0.000044097 -0.000136571 -0.000479409 4 6 -0.000099948 -0.000177945 -0.000728069 5 6 -0.000402299 0.000008320 -0.000199091 6 6 -0.000580755 0.000128909 0.000682416 7 1 -0.000005231 -0.000015452 -0.000037609 8 1 -0.000035345 0.000022832 0.000127353 9 1 -0.000005386 0.000000932 0.000021358 10 6 0.000001794 -0.000170439 -0.000471525 11 6 -0.000071889 -0.000436581 -0.000979041 12 1 -0.000040621 0.000000043 -0.000031227 13 1 -0.000054213 0.000030726 0.000110758 14 1 -0.000019950 -0.000010785 -0.000143751 15 8 0.000079063 -0.000168098 -0.000546703 16 8 0.000180272 0.000636996 0.001722975 17 16 0.001787228 0.000229522 0.000115285 18 1 -0.000030904 -0.000106048 -0.000087296 19 1 0.000001157 -0.000013638 -0.000039587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787228 RMS 0.000445333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011453232 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33788 # 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 -3.144119 0.273067 -0.398105 2 6 0 -2.133946 1.193939 -0.103551 3 6 0 -0.874014 0.741547 0.299007 4 6 0 -0.626158 -0.643210 0.411871 5 6 0 -1.647679 -1.560514 0.131490 6 6 0 -2.901223 -1.099326 -0.278331 7 1 0 0.624569 1.659507 1.590166 8 1 0 -4.120902 0.625773 -0.725052 9 1 0 -2.326763 2.261743 -0.200564 10 6 0 0.274803 1.681270 0.540214 11 6 0 0.747442 -1.078217 0.754047 12 1 0 -1.464527 -2.629003 0.225752 13 1 0 -3.691686 -1.812828 -0.508754 14 1 0 0.893950 -2.171235 0.713174 15 8 0 1.361274 1.341609 -0.327480 16 8 0 3.211612 -0.413964 0.063919 17 16 0 1.863562 -0.275480 -0.476166 18 1 0 1.033475 -0.795755 1.786025 19 1 0 0.056155 2.730220 0.254645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.420499 1.397905 0.000000 4 C 2.799242 2.431913 1.411285 0.000000 5 C 2.425247 2.806904 2.434359 1.401272 0.000000 6 C 1.398859 2.424526 2.798519 2.420814 1.397147 7 H 4.480897 3.270295 2.180709 2.873186 4.202306 8 H 1.088761 2.158025 3.406520 3.887949 3.410329 9 H 2.159149 1.089402 2.161261 3.421387 3.896288 10 C 3.814775 2.540472 1.503676 2.496280 3.791062 11 C 4.277578 3.768363 2.479460 1.480909 2.521268 12 H 3.410607 3.895055 3.422671 2.163533 1.088164 13 H 2.159405 3.410482 3.888005 3.407788 2.156742 14 H 4.849284 4.599956 3.432424 2.176321 2.677913 15 O 4.630911 3.505498 2.397723 2.904485 4.205564 16 O 6.409430 5.584657 4.252389 3.860324 4.993181 17 S 5.038241 4.275290 3.021516 2.668809 3.788057 18 H 4.833746 4.190697 2.865840 2.160081 3.242056 19 H 4.087229 2.699076 2.195906 3.445331 4.618291 6 7 8 9 10 6 C 0.000000 7 H 4.851149 0.000000 8 H 2.159431 5.380365 0.000000 9 H 3.410695 3.504249 2.484033 0.000000 10 C 4.299869 1.106891 4.694379 2.766559 0.000000 11 C 3.791966 2.865191 5.365826 4.638680 2.807824 12 H 2.158266 4.961578 4.307427 4.984436 4.658606 13 H 1.089501 5.923903 2.485515 4.308147 5.389071 14 H 4.066376 3.939069 5.919501 5.555107 3.905772 15 O 4.912174 2.078739 5.542990 3.803206 1.431322 16 O 6.160650 3.649863 7.447771 6.156538 3.638916 17 S 4.839529 3.090146 6.057063 4.906351 2.717729 18 H 4.453714 2.496773 5.907102 4.958431 2.874592 19 H 4.867810 1.803645 4.778736 2.470827 1.108897 11 12 13 14 15 11 C 0.000000 12 H 2.752606 0.000000 13 H 4.673347 2.483119 0.000000 14 H 1.103551 2.451437 4.759162 0.000000 15 O 2.720670 4.904791 5.959508 3.693430 0.000000 16 O 2.643793 5.176762 7.066845 2.980116 2.580500 17 S 1.844867 4.136174 5.764137 2.438968 1.699817 18 H 1.107509 3.469187 5.350476 1.749977 3.023686 19 H 3.902752 5.570869 5.938719 4.993637 1.992598 16 17 18 19 16 O 0.000000 17 S 1.458804 0.000000 18 H 2.802801 2.465205 0.000000 19 H 4.458607 3.582602 3.966457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069650 0.7139645 0.5866227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272399384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762972668113E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435205 0.000175600 0.000762265 2 6 -0.000162465 0.000001313 0.000201495 3 6 -0.000045482 -0.000119030 -0.000409369 4 6 -0.000087615 -0.000155719 -0.000666590 5 6 -0.000355779 0.000012569 -0.000209875 6 6 -0.000507019 0.000124059 0.000601955 7 1 0.000001289 -0.000014579 -0.000037132 8 1 -0.000030383 0.000020916 0.000119712 9 1 -0.000005769 0.000001450 0.000027467 10 6 0.000013658 -0.000157791 -0.000448385 11 6 -0.000060357 -0.000404575 -0.000917495 12 1 -0.000035879 0.000000765 -0.000033425 13 1 -0.000047238 0.000027556 0.000096244 14 1 -0.000018717 -0.000006853 -0.000135345 15 8 0.000012711 -0.000189149 -0.000618183 16 8 0.000108866 0.000595517 0.001665477 17 16 0.001681489 0.000200331 0.000122397 18 1 -0.000027898 -0.000099994 -0.000084584 19 1 0.000001792 -0.000012386 -0.000036630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681489 RMS 0.000420547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012133387 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60712 # 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 -3.150411 0.275486 -0.387113 2 6 0 -2.136300 1.194364 -0.100293 3 6 0 -0.874244 0.739842 0.293502 4 6 0 -0.627127 -0.645239 0.402407 5 6 0 -1.652284 -1.560647 0.128423 6 6 0 -2.908675 -1.097370 -0.270055 7 1 0 0.625277 1.657002 1.583537 8 1 0 -4.129327 0.629976 -0.705599 9 1 0 -2.328047 2.262544 -0.195326 10 6 0 0.275131 1.679040 0.533695 11 6 0 0.746296 -1.083940 0.740737 12 1 0 -1.469955 -2.629531 0.219852 13 1 0 -3.702289 -1.809504 -0.493719 14 1 0 0.890989 -2.176938 0.690169 15 8 0 1.361006 1.339493 -0.334642 16 8 0 3.213591 -0.407584 0.082579 17 16 0 1.872220 -0.274394 -0.475792 18 1 0 1.029853 -0.811758 1.776401 19 1 0 0.056452 2.728080 0.248401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398222 0.000000 3 C 2.420702 1.398016 0.000000 4 C 2.799650 2.431964 1.411161 0.000000 5 C 2.425190 2.806540 2.434100 1.401423 0.000000 6 C 1.398883 2.424341 2.798545 2.421175 1.397114 7 H 4.477485 3.267357 2.180353 2.874700 4.202131 8 H 1.088748 2.158028 3.406734 3.888349 3.410302 9 H 2.159042 1.089406 2.161276 3.421347 3.895928 10 C 3.814733 2.540049 1.503612 2.496713 3.791404 11 C 4.278365 3.769265 2.480393 1.480951 2.520984 12 H 3.410493 3.894699 3.422421 2.163585 1.088171 13 H 2.159425 3.410327 3.888022 3.408105 2.156736 14 H 4.848488 4.599455 3.432346 2.175680 2.676492 15 O 4.635487 3.508151 2.398018 2.904319 4.207749 16 O 6.417766 5.587576 4.251056 3.861332 5.000839 17 S 5.053420 4.285613 3.027136 2.674975 3.800217 18 H 4.830890 4.191781 2.869153 2.158975 3.235819 19 H 4.086938 2.698524 2.195751 3.445327 4.618154 6 7 8 9 10 6 C 0.000000 7 H 4.848833 0.000000 8 H 2.159494 5.375982 0.000000 9 H 3.410533 3.500451 2.484002 0.000000 10 C 4.300127 1.106913 4.694213 2.765589 0.000000 11 C 3.792188 2.870143 5.366665 4.639693 2.810502 12 H 2.158110 4.962257 4.307331 4.984084 4.659142 13 H 1.089488 5.921105 2.485622 4.308034 5.389377 14 H 4.065088 3.945606 5.918657 5.554754 3.907983 15 O 4.916568 2.078826 5.548402 3.805330 1.431232 16 O 6.171085 3.635211 7.457627 6.157643 3.632086 17 S 4.855571 3.086421 6.073652 4.914972 2.717657 18 H 4.447646 2.509115 5.903902 4.961304 2.884094 19 H 4.867735 1.803707 4.778378 2.469707 1.108918 11 12 13 14 15 11 C 0.000000 12 H 2.751716 0.000000 13 H 4.673354 2.482930 0.000000 14 H 1.103693 2.449509 4.757605 0.000000 15 O 2.721641 4.906623 5.964766 3.692755 0.000000 16 O 2.641623 5.185701 7.080035 2.982324 2.580392 17 S 1.844725 4.147376 5.782044 2.437612 1.698792 18 H 1.107740 3.460662 5.342482 1.750114 3.032169 19 H 3.905096 5.570882 5.938732 4.995079 1.992480 16 17 18 19 16 O 0.000000 17 S 1.459039 0.000000 18 H 2.793046 2.463883 0.000000 19 H 4.452798 3.582781 3.976525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153182 0.7119376 0.5848739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662586823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765123545283E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390635 0.000167535 0.000722753 2 6 -0.000149165 0.000008678 0.000237001 3 6 -0.000044455 -0.000104547 -0.000349443 4 6 -0.000076333 -0.000137020 -0.000611462 5 6 -0.000315527 0.000015758 -0.000220066 6 6 -0.000443195 0.000120305 0.000529853 7 1 0.000006590 -0.000013610 -0.000036939 8 1 -0.000025885 0.000019210 0.000112939 9 1 -0.000005652 0.000001721 0.000032465 10 6 0.000025239 -0.000146971 -0.000428084 11 6 -0.000050775 -0.000376961 -0.000857167 12 1 -0.000031890 0.000001476 -0.000035443 13 1 -0.000041385 0.000024820 0.000083388 14 1 -0.000017646 -0.000003747 -0.000126985 15 8 -0.000038463 -0.000208966 -0.000670497 16 8 0.000045546 0.000571788 0.001601032 17 16 0.001576561 0.000166171 0.000132426 18 1 -0.000025434 -0.000094207 -0.000081481 19 1 0.000002505 -0.000011433 -0.000034288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601032 RMS 0.000397790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012826674 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87636 # 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 -3.156384 0.277961 -0.376064 2 6 0 -2.138621 1.194884 -0.096360 3 6 0 -0.874464 0.738243 0.288540 4 6 0 -0.628019 -0.647160 0.393196 5 6 0 -1.656569 -1.560714 0.125023 6 6 0 -2.915623 -1.095376 -0.262353 7 1 0 0.626931 1.654539 1.576569 8 1 0 -4.137343 0.634214 -0.686144 9 1 0 -2.329433 2.263448 -0.188968 10 6 0 0.275658 1.676843 0.527100 11 6 0 0.745214 -1.089592 0.727577 12 1 0 -1.474969 -2.629996 0.213273 13 1 0 -3.712115 -1.806167 -0.479913 14 1 0 0.888055 -2.182480 0.667299 15 8 0 1.360184 1.337053 -0.342745 16 8 0 3.215050 -0.401045 0.101591 17 16 0 1.880755 -0.273455 -0.475355 18 1 0 1.026424 -0.827716 1.766778 19 1 0 0.056910 2.725978 0.242165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398150 0.000000 3 C 2.420892 1.398128 0.000000 4 C 2.800042 2.432017 1.411038 0.000000 5 C 2.425130 2.806190 2.433851 1.401575 0.000000 6 C 1.398911 2.424165 2.798566 2.421523 1.397074 7 H 4.474507 3.264698 2.180092 2.876298 4.202286 8 H 1.088736 2.158028 3.406935 3.888733 3.410269 9 H 2.158938 1.089410 2.161295 3.421309 3.895580 10 C 3.814642 2.539632 1.503549 2.497108 3.791693 11 C 4.279099 3.770173 2.481349 1.480988 2.520632 12 H 3.410379 3.894357 3.422179 2.163640 1.088178 13 H 2.159447 3.410177 3.888034 3.408411 2.156725 14 H 4.847666 4.598971 3.432282 2.175046 2.675027 15 O 4.639199 3.510349 2.398071 2.903732 4.209116 16 O 6.425291 5.589988 4.249359 3.861966 5.007799 17 S 5.068204 4.295933 3.032871 2.681042 3.811844 18 H 4.828062 4.192816 2.872420 2.157895 3.229721 19 H 4.086595 2.698000 2.195609 3.445286 4.617950 6 7 8 9 10 6 C 0.000000 7 H 4.846995 0.000000 8 H 2.159556 5.372079 0.000000 9 H 3.410382 3.496852 2.483974 0.000000 10 C 4.300315 1.106921 4.693998 2.764662 0.000000 11 C 3.792324 2.874898 5.367446 4.640731 2.813154 12 H 2.157953 4.963245 4.307232 4.983743 4.659618 13 H 1.089475 5.918862 2.485721 4.307926 5.389598 14 H 4.063744 3.951921 5.917787 5.554431 3.910123 15 O 4.919928 2.078996 5.552901 3.807246 1.431183 16 O 6.180590 3.619302 7.466590 6.158346 3.624734 17 S 4.870951 3.082147 6.089811 4.923777 2.717520 18 H 4.441706 2.521382 5.900725 4.964072 2.893659 19 H 4.867570 1.803757 4.777970 2.468692 1.108929 11 12 13 14 15 11 C 0.000000 12 H 2.750739 0.000000 13 H 4.673253 2.482745 0.000000 14 H 1.103830 2.447508 4.755973 0.000000 15 O 2.722570 4.907619 5.968824 3.691911 0.000000 16 O 2.639327 5.193936 7.092117 2.984701 2.580494 17 S 1.844608 4.157930 5.799088 2.436286 1.697738 18 H 1.107970 3.452327 5.334673 1.750253 3.041005 19 H 3.907424 5.570812 5.938627 4.996449 1.992425 16 17 18 19 16 O 0.000000 17 S 1.459276 0.000000 18 H 2.782980 2.462569 0.000000 19 H 4.446558 3.582994 3.986621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233388 0.7100418 0.5832539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123884732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767154726654E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350592 0.000159921 0.000685992 2 6 -0.000135074 0.000014593 0.000264750 3 6 -0.000041871 -0.000092520 -0.000298373 4 6 -0.000066190 -0.000121241 -0.000562042 5 6 -0.000280853 0.000018162 -0.000228386 6 6 -0.000388147 0.000117209 0.000465996 7 1 0.000010787 -0.000012601 -0.000036911 8 1 -0.000021821 0.000017643 0.000106785 9 1 -0.000005193 0.000001765 0.000036410 10 6 0.000035827 -0.000137597 -0.000409814 11 6 -0.000042712 -0.000352795 -0.000799523 12 1 -0.000028555 0.000002191 -0.000037088 13 1 -0.000036447 0.000022485 0.000072129 14 1 -0.000016679 -0.000001255 -0.000118930 15 8 -0.000077283 -0.000226522 -0.000705945 16 8 -0.000010042 0.000558135 0.001532183 17 16 0.001475016 0.000131884 0.000143393 18 1 -0.000023384 -0.000088756 -0.000078220 19 1 0.000003215 -0.000010704 -0.000032406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532183 RMS 0.000376772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013528240 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14561 # 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 -3.162044 0.280488 -0.364974 2 6 0 -2.140880 1.195488 -0.091815 3 6 0 -0.874654 0.736735 0.284073 4 6 0 -0.628837 -0.648989 0.384233 5 6 0 -1.660562 -1.560721 0.121306 6 6 0 -2.922104 -1.093344 -0.255202 7 1 0 0.629433 1.652149 1.569292 8 1 0 -4.144959 0.638486 -0.666695 9 1 0 -2.330863 2.264443 -0.181590 10 6 0 0.276380 1.674674 0.520429 11 6 0 0.744188 -1.095188 0.714605 12 1 0 -1.479617 -2.630404 0.206050 13 1 0 -3.721233 -1.802815 -0.467273 14 1 0 0.885142 -2.187876 0.644631 15 8 0 1.358894 1.334294 -0.351665 16 8 0 3.215996 -0.394272 0.120848 17 16 0 1.889138 -0.272679 -0.474842 18 1 0 1.023156 -0.843611 1.757191 19 1 0 0.057533 2.723902 0.235894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398077 0.000000 3 C 2.421070 1.398240 0.000000 4 C 2.800425 2.432075 1.410918 0.000000 5 C 2.425070 2.805853 2.433608 1.401729 0.000000 6 C 1.398941 2.423996 2.798582 2.421860 1.397028 7 H 4.471928 3.262277 2.179919 2.877993 4.202770 8 H 1.088724 2.158025 3.407126 3.889108 3.410232 9 H 2.158836 1.089413 2.161314 3.421277 3.895244 10 C 3.814506 2.539214 1.503487 2.497474 3.791942 11 C 4.279793 3.771091 2.482327 1.481025 2.520228 12 H 3.410267 3.894026 3.421943 2.163697 1.088185 13 H 2.159469 3.410030 3.888039 3.408708 2.156710 14 H 4.846838 4.598512 3.432235 2.174422 2.673537 15 O 4.642151 3.512151 2.397910 2.902762 4.209742 16 O 6.432007 5.591840 4.247262 3.862251 5.014122 17 S 5.082569 4.306190 3.038654 2.686972 3.822933 18 H 4.825255 4.193790 2.875631 2.156843 3.223773 19 H 4.086195 2.697492 2.195478 3.445214 4.617680 6 7 8 9 10 6 C 0.000000 7 H 4.845609 0.000000 8 H 2.159615 5.368610 0.000000 9 H 3.410238 3.493400 2.483950 0.000000 10 C 4.300445 1.106918 4.693739 2.763761 0.000000 11 C 3.792391 2.879500 5.368182 4.641791 2.815792 12 H 2.157794 4.964553 4.307131 4.983414 4.660049 13 H 1.089463 5.917150 2.485813 4.307823 5.389749 14 H 4.062366 3.958053 5.916909 5.554141 3.912201 15 O 4.922365 2.079235 5.556598 3.808990 1.431168 16 O 6.189215 3.602241 7.474655 6.158561 3.616842 17 S 4.885672 3.077386 6.105519 4.932687 2.717304 18 H 4.435896 2.533602 5.897563 4.966721 2.903276 19 H 4.867317 1.803794 4.777506 2.467758 1.108933 11 12 13 14 15 11 C 0.000000 12 H 2.749696 0.000000 13 H 4.673067 2.482561 0.000000 14 H 1.103962 2.445459 4.754291 0.000000 15 O 2.723449 4.907853 5.971809 3.690898 0.000000 16 O 2.636980 5.201569 7.103169 2.987347 2.580705 17 S 1.844510 4.167853 5.815293 2.434997 1.696672 18 H 1.108197 3.444205 5.327058 1.750397 3.050125 19 H 3.909745 5.570665 5.938407 4.997756 1.992429 16 17 18 19 16 O 0.000000 17 S 1.459514 0.000000 18 H 2.772737 2.461273 0.000000 19 H 4.439834 3.583213 3.996738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310327 0.7082729 0.5817595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653773884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769076699179E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314585 0.000152412 0.000651348 2 6 -0.000120793 0.000019037 0.000285318 3 6 -0.000038294 -0.000082495 -0.000255171 4 6 -0.000057173 -0.000107889 -0.000517691 5 6 -0.000251064 0.000019966 -0.000234176 6 6 -0.000340750 0.000114399 0.000410088 7 1 0.000013993 -0.000011570 -0.000036941 8 1 -0.000018154 0.000016173 0.000101092 9 1 -0.000004504 0.000001609 0.000039364 10 6 0.000045024 -0.000129298 -0.000393042 11 6 -0.000035823 -0.000331389 -0.000745432 12 1 -0.000025767 0.000002905 -0.000038264 13 1 -0.000032250 0.000020504 0.000062380 14 1 -0.000015785 0.000000802 -0.000111329 15 8 -0.000105722 -0.000241078 -0.000726504 16 8 -0.000058948 0.000549425 0.001460566 17 16 0.001378387 0.000100291 0.000154254 18 1 -0.000021660 -0.000083669 -0.000074977 19 1 0.000003866 -0.000010134 -0.000030885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460566 RMS 0.000357197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014251815 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41488 # 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 -3.167401 0.283060 -0.353857 2 6 0 -2.143051 1.196162 -0.086726 3 6 0 -0.874797 0.735302 0.280048 4 6 0 -0.629580 -0.650742 0.375504 5 6 0 -1.664292 -1.560673 0.117299 6 6 0 -2.928160 -1.091276 -0.248560 7 1 0 0.632679 1.649858 1.561737 8 1 0 -4.152187 0.642789 -0.647261 9 1 0 -2.332289 2.265516 -0.173303 10 6 0 0.277286 1.672534 0.513681 11 6 0 0.743214 -1.100739 0.701833 12 1 0 -1.483948 -2.630760 0.198242 13 1 0 -3.729713 -1.799447 -0.455710 14 1 0 0.882246 -2.193138 0.622188 15 8 0 1.357217 1.331232 -0.361275 16 8 0 3.216439 -0.387226 0.140261 17 16 0 1.897352 -0.272064 -0.474251 18 1 0 1.020023 -0.859440 1.747659 19 1 0 0.058316 2.721841 0.229547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398001 0.000000 3 C 2.421237 1.398350 0.000000 4 C 2.800801 2.432140 1.410801 0.000000 5 C 2.425011 2.805526 2.433370 1.401882 0.000000 6 C 1.398972 2.423831 2.798591 2.422188 1.396978 7 H 4.469703 3.260054 2.179822 2.879793 4.203569 8 H 1.088712 2.158019 3.407307 3.889477 3.410194 9 H 2.158736 1.089415 2.161334 3.421252 3.894919 10 C 3.814332 2.538790 1.503424 2.497821 3.792159 11 C 4.280455 3.772016 2.483326 1.481065 2.519783 12 H 3.410157 3.893707 3.421714 2.163755 1.088191 13 H 2.159492 3.409885 3.888038 3.408998 2.156691 14 H 4.846015 4.598080 3.432204 2.173812 2.672037 15 O 4.644448 3.513617 2.397565 2.901452 4.209711 16 O 6.437923 5.593101 4.244741 3.862208 5.019865 17 S 5.096507 4.316332 3.044431 2.692743 3.833504 18 H 4.822468 4.194700 2.878789 2.155819 3.217973 19 H 4.085739 2.696988 2.195356 3.445115 4.617348 6 7 8 9 10 6 C 0.000000 7 H 4.844643 0.000000 8 H 2.159673 5.365520 0.000000 9 H 3.410099 3.490048 2.483930 0.000000 10 C 4.300528 1.106905 4.693441 2.762871 0.000000 11 C 3.792403 2.883997 5.368882 4.642871 2.818427 12 H 2.157635 4.966178 4.307029 4.983096 4.660449 13 H 1.089452 5.915933 2.485899 4.307722 5.389844 14 H 4.060972 3.964046 5.916038 5.553885 3.914226 15 O 4.923993 2.079531 5.559611 3.810600 1.431183 16 O 6.197013 3.584148 7.481830 6.158226 3.608417 17 S 4.899756 3.072202 6.120768 4.941633 2.716999 18 H 4.430213 2.545816 5.894412 4.969249 2.912945 19 H 4.866979 1.803821 4.776985 2.466883 1.108930 11 12 13 14 15 11 C 0.000000 12 H 2.748603 0.000000 13 H 4.672813 2.482377 0.000000 14 H 1.104087 2.443382 4.752581 0.000000 15 O 2.724276 4.907408 5.973854 3.689713 0.000000 16 O 2.634636 5.208690 7.113268 2.990323 2.580957 17 S 1.844426 4.177186 5.830703 2.433751 1.695602 18 H 1.108423 3.436297 5.319628 1.750548 3.059468 19 H 3.912065 5.570448 5.938079 4.999004 1.992488 16 17 18 19 16 O 0.000000 17 S 1.459753 0.000000 18 H 2.762419 2.460000 0.000000 19 H 4.432607 3.583413 4.006884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384059 0.7066245 0.5803851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248360898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770897659671E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282136 0.000144855 0.000618399 2 6 -0.000106739 0.000022056 0.000299262 3 6 -0.000034135 -0.000074155 -0.000218957 4 6 -0.000049227 -0.000096519 -0.000477833 5 6 -0.000225528 0.000021308 -0.000237167 6 6 -0.000299915 0.000111553 0.000361649 7 1 0.000016308 -0.000010527 -0.000036927 8 1 -0.000014846 0.000014774 0.000095761 9 1 -0.000003673 0.000001286 0.000041411 10 6 0.000052619 -0.000121751 -0.000377392 11 6 -0.000029850 -0.000312204 -0.000695238 12 1 -0.000023433 0.000003598 -0.000038939 13 1 -0.000028646 0.000018829 0.000054035 14 1 -0.000014944 0.000002570 -0.000104247 15 8 -0.000125299 -0.000252139 -0.000733965 16 8 -0.000101723 0.000542276 0.001387425 17 16 0.001286931 0.000072808 0.000164246 18 1 -0.000020190 -0.000078950 -0.000071877 19 1 0.000004422 -0.000009669 -0.000029645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387425 RMS 0.000338742 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015004851 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68415 # 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 -3.172468 0.285668 -0.342721 2 6 0 -2.145118 1.196892 -0.081163 3 6 0 -0.874883 0.733928 0.276407 4 6 0 -0.630254 -0.652431 0.366989 5 6 0 -1.667790 -1.560578 0.113037 6 6 0 -2.933833 -1.089177 -0.242378 7 1 0 0.636560 1.647691 1.553932 8 1 0 -4.159043 0.647113 -0.627847 9 1 0 -2.333672 2.266647 -0.164222 10 6 0 0.278362 1.670420 0.506853 11 6 0 0.742287 -1.106258 0.689255 12 1 0 -1.488011 -2.631066 0.189918 13 1 0 -3.737631 -1.796064 -0.445112 14 1 0 0.879367 -2.198278 0.599963 15 8 0 1.355234 1.327889 -0.371451 16 8 0 3.216392 -0.379891 0.159761 17 16 0 1.905387 -0.271600 -0.473578 18 1 0 1.017001 -0.875217 1.738182 19 1 0 0.059248 2.719788 0.223087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397924 0.000000 3 C 2.421396 1.398460 0.000000 4 C 2.801174 2.432211 1.410688 0.000000 5 C 2.424953 2.805209 2.433136 1.402036 0.000000 6 C 1.399004 2.423669 2.798593 2.422509 1.396926 7 H 4.467784 3.257988 2.179792 2.881703 4.204664 8 H 1.088701 2.158012 3.407480 3.889842 3.410154 9 H 2.158639 1.089416 2.161353 3.421233 3.894602 10 C 3.814124 2.538355 1.503362 2.498156 3.792354 11 C 4.281091 3.772950 2.484344 1.481109 2.519306 12 H 3.410049 3.893396 3.421489 2.163815 1.088198 13 H 2.159514 3.409742 3.888030 3.409281 2.156670 14 H 4.845205 4.597676 3.432188 2.173218 2.670537 15 O 4.646196 3.514810 2.397067 2.899849 4.209114 16 O 6.443058 5.593754 4.241784 3.861853 5.025081 17 S 5.110018 4.326320 3.050158 2.698344 3.843589 18 H 4.819696 4.195551 2.881902 2.154821 3.212307 19 H 4.085226 2.696481 2.195241 3.444994 4.616958 6 7 8 9 10 6 C 0.000000 7 H 4.844056 0.000000 8 H 2.159729 5.362753 0.000000 9 H 3.409964 3.486751 2.483912 0.000000 10 C 4.300572 1.106885 4.693108 2.761983 0.000000 11 C 3.792372 2.888439 5.369554 4.643968 2.821071 12 H 2.157476 4.968108 4.306926 4.982785 4.660826 13 H 1.089441 5.915164 2.485980 4.307624 5.389893 14 H 4.059573 3.969949 5.915179 5.553661 3.916211 15 O 4.924932 2.079871 5.562054 3.812117 1.431223 16 O 6.204036 3.565156 7.488131 6.157300 3.599483 17 S 4.913240 3.066659 6.135564 4.950557 2.716597 18 H 4.424645 2.558076 5.891266 4.971666 2.922675 19 H 4.866560 1.803837 4.776405 2.466052 1.108921 11 12 13 14 15 11 C 0.000000 12 H 2.747472 0.000000 13 H 4.672503 2.482193 0.000000 14 H 1.104206 2.441294 4.750855 0.000000 15 O 2.725046 4.906373 5.975097 3.688353 0.000000 16 O 2.632332 5.215372 7.122489 2.993659 2.581203 17 S 1.844353 4.185983 5.845378 2.432550 1.694539 18 H 1.108646 3.428587 5.312368 1.750707 3.068979 19 H 3.914394 5.570165 5.937651 5.000200 1.992595 16 17 18 19 16 O 0.000000 17 S 1.459993 0.000000 18 H 2.752105 2.458754 0.000000 19 H 4.424882 3.583570 4.017072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454652 0.7050894 0.5791236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902801002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772623736751E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252865 0.000137113 0.000586795 2 6 -0.000093120 0.000023759 0.000307232 3 6 -0.000029738 -0.000067138 -0.000188934 4 6 -0.000042273 -0.000086846 -0.000441944 5 6 -0.000203590 0.000022284 -0.000237332 6 6 -0.000264699 0.000108526 0.000320070 7 1 0.000017839 -0.000009473 -0.000036790 8 1 -0.000011846 0.000013421 0.000090715 9 1 -0.000002759 0.000000838 0.000042623 10 6 0.000058505 -0.000114708 -0.000362530 11 6 -0.000024622 -0.000294804 -0.000648914 12 1 -0.000021475 0.000004256 -0.000039113 13 1 -0.000025521 0.000017405 0.000046965 14 1 -0.000014145 0.000004174 -0.000097690 15 8 -0.000137263 -0.000259498 -0.000730042 16 8 -0.000139078 0.000534570 0.001313423 17 16 0.001200721 0.000049973 0.000173099 18 1 -0.000018933 -0.000074585 -0.000069007 19 1 0.000004861 -0.000009270 -0.000028626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313423 RMS 0.000321122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015814843 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95343 # 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 -3.177262 0.288301 -0.331572 2 6 0 -2.147066 1.197663 -0.075196 3 6 0 -0.874901 0.732601 0.273090 4 6 0 -0.630860 -0.654069 0.358664 5 6 0 -1.671085 -1.560441 0.108555 6 6 0 -2.939165 -1.087051 -0.236597 7 1 0 0.640965 1.645670 1.545903 8 1 0 -4.165546 0.651449 -0.608451 9 1 0 -2.334980 2.267820 -0.154461 10 6 0 0.279589 1.668336 0.499943 11 6 0 0.741403 -1.111758 0.676853 12 1 0 -1.491851 -2.631325 0.181151 13 1 0 -3.745056 -1.792667 -0.435356 14 1 0 0.876503 -2.203308 0.577921 15 8 0 1.353019 1.324294 -0.382076 16 8 0 3.215866 -0.372273 0.179293 17 16 0 1.913244 -0.271269 -0.472825 18 1 0 1.014071 -0.890967 1.728751 19 1 0 0.060314 2.717737 0.216479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397846 0.000000 3 C 2.421546 1.398567 0.000000 4 C 2.801544 2.432289 1.410579 0.000000 5 C 2.424897 2.804899 2.432904 1.402188 0.000000 6 C 1.399036 2.423508 2.798589 2.422825 1.396873 7 H 4.466119 3.256039 2.179816 2.883727 4.206031 8 H 1.088689 2.158003 3.407646 3.890205 3.410115 9 H 2.158542 1.089417 2.161372 3.421222 3.894292 10 C 3.813887 2.537907 1.503299 2.498488 3.792534 11 C 4.281708 3.773892 2.485382 1.481158 2.518805 12 H 3.409942 3.893093 3.421268 2.163875 1.088204 13 H 2.159535 3.409599 3.888016 3.409559 2.156646 14 H 4.844409 4.597297 3.432186 2.172639 2.669043 15 O 4.647502 3.515793 2.396449 2.897998 4.208042 16 O 6.447435 5.593791 4.238386 3.861202 5.029815 17 S 5.123116 4.336126 3.055797 2.703771 3.853230 18 H 4.816936 4.196354 2.884984 2.153847 3.206757 19 H 4.084657 2.695965 2.195131 3.444854 4.616514 6 7 8 9 10 6 C 0.000000 7 H 4.843800 0.000000 8 H 2.159784 5.360249 0.000000 9 H 3.409831 3.483469 2.483896 0.000000 10 C 4.300585 1.106860 4.692742 2.761086 0.000000 11 C 3.792306 2.892879 5.370201 4.645079 2.823737 12 H 2.157316 4.970326 4.306822 4.982481 4.661192 13 H 1.089431 5.914790 2.486056 4.307525 5.389907 14 H 4.058176 3.975814 5.914337 5.553467 3.918165 15 O 4.925301 2.080242 5.564039 3.813579 1.431284 16 O 6.210337 3.545396 7.493583 6.155759 3.590073 17 S 4.926173 3.060820 6.149918 4.959409 2.716096 18 H 4.419176 2.570442 5.888123 4.973989 2.932484 19 H 4.866063 1.803843 4.775768 2.465250 1.108908 11 12 13 14 15 11 C 0.000000 12 H 2.746311 0.000000 13 H 4.672148 2.482007 0.000000 14 H 1.104319 2.439206 4.749123 0.000000 15 O 2.725758 4.904837 5.975672 3.686819 0.000000 16 O 2.630090 5.221678 7.130901 2.997367 2.581409 17 S 1.844287 4.194308 5.859387 2.431393 1.693491 18 H 1.108867 3.421046 5.305253 1.750878 3.078613 19 H 3.916741 5.569823 5.937127 5.001349 1.992746 16 17 18 19 16 O 0.000000 17 S 1.460234 0.000000 18 H 2.741854 2.457535 0.000000 19 H 4.416679 3.583664 4.027327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522177 0.7036594 0.5779670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611712942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774259284055E-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 -0.000226399 0.000129185 0.000556256 2 6 -0.000080115 0.000024284 0.000309857 3 6 -0.000025350 -0.000061199 -0.000164325 4 6 -0.000036206 -0.000078551 -0.000409496 5 6 -0.000184730 0.000022960 -0.000234814 6 6 -0.000234211 0.000105169 0.000284663 7 1 0.000018687 -0.000008415 -0.000036466 8 1 -0.000009110 0.000012103 0.000085898 9 1 -0.000001810 0.000000301 0.000043084 10 6 0.000062676 -0.000107984 -0.000348164 11 6 -0.000020003 -0.000278807 -0.000606209 12 1 -0.000019825 0.000004864 -0.000038815 13 1 -0.000022780 0.000016179 0.000041032 14 1 -0.000013381 0.000005709 -0.000091624 15 8 -0.000142740 -0.000263139 -0.000716387 16 8 -0.000171522 0.000525014 0.001238969 17 16 0.001119506 0.000031777 0.000180725 18 1 -0.000017855 -0.000070542 -0.000066419 19 1 0.000005169 -0.000008907 -0.000027766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238969 RMS 0.000304089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016707557 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.22271 # 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 -3.181799 0.290948 -0.320413 2 6 0 -2.148886 1.198462 -0.068891 3 6 0 -0.874844 0.731308 0.270037 4 6 0 -0.631404 -0.655667 0.350501 5 6 0 -1.674209 -1.560266 0.103892 6 6 0 -2.944200 -1.084904 -0.231154 7 1 0 0.645788 1.643814 1.537676 8 1 0 -4.171718 0.655784 -0.589067 9 1 0 -2.336187 2.269017 -0.144130 10 6 0 0.280950 1.666282 0.492944 11 6 0 0.740557 -1.117251 0.664598 12 1 0 -1.495512 -2.631540 0.172015 13 1 0 -3.752058 -1.789259 -0.426314 14 1 0 0.873654 -2.208237 0.556012 15 8 0 1.350641 1.320478 -0.393043 16 8 0 3.214872 -0.364385 0.198819 17 16 0 1.920928 -0.271053 -0.471992 18 1 0 1.011213 -0.906722 1.719346 19 1 0 0.061496 2.715684 0.209690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397767 0.000000 3 C 2.421691 1.398673 0.000000 4 C 2.801913 2.432372 1.410474 0.000000 5 C 2.424842 2.804595 2.432674 1.402340 0.000000 6 C 1.399068 2.423348 2.798581 2.423137 1.396818 7 H 4.464657 3.254166 2.179885 2.885865 4.207642 8 H 1.088678 2.157993 3.407806 3.890567 3.410076 9 H 2.158446 1.089418 2.161390 3.421216 3.893988 10 C 3.813622 2.537442 1.503237 2.498824 3.792706 11 C 4.282307 3.774840 2.486438 1.481214 2.518283 12 H 3.409837 3.892794 3.421051 2.163935 1.088210 13 H 2.159555 3.409456 3.887998 3.409833 2.156622 14 H 4.843629 4.596939 3.432194 2.172075 2.667562 15 O 4.648464 3.516625 2.395742 2.895947 4.206584 16 O 6.451082 5.593215 4.234548 3.860271 5.034109 17 S 5.135819 4.345728 3.061320 2.709026 3.862476 18 H 4.814185 4.197120 2.888053 2.152895 3.201297 19 H 4.084032 2.695433 2.195022 3.444698 4.616017 6 7 8 9 10 6 C 0.000000 7 H 4.843829 0.000000 8 H 2.159838 5.357948 0.000000 9 H 3.409698 3.480162 2.483881 0.000000 10 C 4.300573 1.106832 4.692345 2.760174 0.000000 11 C 3.792209 2.897366 5.370827 4.646204 2.826440 12 H 2.157156 4.972811 4.306718 4.982183 4.661554 13 H 1.089422 5.914753 2.486129 4.307427 5.389894 14 H 4.056786 3.981694 5.913510 5.553295 3.920098 15 O 4.925214 2.080635 5.565671 3.815022 1.431361 16 O 6.215962 3.524996 7.498214 6.153591 3.580226 17 S 4.938605 3.054745 6.163852 4.968147 2.715492 18 H 4.413784 2.582977 5.884978 4.976239 2.942396 19 H 4.865493 1.803843 4.775071 2.464465 1.108891 11 12 13 14 15 11 C 0.000000 12 H 2.745126 0.000000 13 H 4.671754 2.481821 0.000000 14 H 1.104425 2.437127 4.747391 0.000000 15 O 2.726413 4.902889 5.975710 3.685112 0.000000 16 O 2.627925 5.227660 7.138570 3.001446 2.581554 17 S 1.844225 4.202226 5.872803 2.430279 1.692463 18 H 1.109086 3.413635 5.298254 1.751060 3.088335 19 H 3.919115 5.569426 5.936516 5.002454 1.992934 16 17 18 19 16 O 0.000000 17 S 1.460476 0.000000 18 H 2.731710 2.456343 0.000000 19 H 4.408030 3.583682 4.037679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586710 0.7023263 0.5769067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369489737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775807216751E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202411 0.000121077 0.000526526 2 6 -0.000067819 0.000023799 0.000307778 3 6 -0.000021175 -0.000056104 -0.000144368 4 6 -0.000030931 -0.000071383 -0.000379987 5 6 -0.000168455 0.000023383 -0.000229835 6 6 -0.000207678 0.000101416 0.000254688 7 1 0.000018955 -0.000007361 -0.000035914 8 1 -0.000006596 0.000010810 0.000081261 9 1 -0.000000859 -0.000000290 0.000042878 10 6 0.000065196 -0.000101452 -0.000334022 11 6 -0.000015876 -0.000263889 -0.000566743 12 1 -0.000018425 0.000005411 -0.000038085 13 1 -0.000020351 0.000015099 0.000036094 14 1 -0.000012646 0.000007250 -0.000085989 15 8 -0.000142786 -0.000263199 -0.000694581 16 8 -0.000199456 0.000512868 0.001164312 17 16 0.001042896 0.000017900 0.000187139 18 1 -0.000016928 -0.000066775 -0.000064138 19 1 0.000005346 -0.000008560 -0.000027012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164312 RMS 0.000287449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017710230 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49201 # 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 -3.186097 0.293600 -0.309239 2 6 0 -2.150572 1.199273 -0.062309 3 6 0 -0.874709 0.730040 0.267191 4 6 0 -0.631890 -0.657232 0.342473 5 6 0 -1.677187 -1.560060 0.099082 6 6 0 -2.948975 -1.082743 -0.225988 7 1 0 0.650929 1.642140 1.529271 8 1 0 -4.177579 0.660108 -0.569685 9 1 0 -2.337275 2.270222 -0.133332 10 6 0 0.282423 1.664260 0.485852 11 6 0 0.739746 -1.122749 0.652455 12 1 0 -1.499032 -2.631714 0.162580 13 1 0 -3.758701 -1.785843 -0.417858 14 1 0 0.870818 -2.213074 0.534175 15 8 0 1.348165 1.316472 -0.404255 16 8 0 3.213422 -0.356251 0.218311 17 16 0 1.928447 -0.270930 -0.471081 18 1 0 1.008412 -0.922518 1.709942 19 1 0 0.062775 2.713626 0.202691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397687 0.000000 3 C 2.421832 1.398777 0.000000 4 C 2.802282 2.432459 1.410373 0.000000 5 C 2.424788 2.804293 2.432445 1.402491 0.000000 6 C 1.399099 2.423187 2.798569 2.423445 1.396763 7 H 4.463346 3.252333 2.179988 2.888119 4.209472 8 H 1.088667 2.157982 3.407962 3.890929 3.410038 9 H 2.158351 1.089419 2.161407 3.421216 3.893687 10 C 3.813334 2.536959 1.503175 2.499171 3.792875 11 C 4.282891 3.775794 2.487513 1.481277 2.517743 12 H 3.409732 3.892499 3.420836 2.163995 1.088216 13 H 2.159574 3.409312 3.887977 3.410104 2.156596 14 H 4.842864 4.596598 3.432210 2.171526 2.666095 15 O 4.649175 3.517361 2.394976 2.893740 4.204823 16 O 6.454027 5.592033 4.230275 3.859071 5.037998 17 S 5.148150 4.355110 3.066703 2.714116 3.871374 18 H 4.811439 4.197864 2.891128 2.151962 3.195899 19 H 4.083352 2.694883 2.194915 3.444530 4.615473 6 7 8 9 10 6 C 0.000000 7 H 4.844093 0.000000 8 H 2.159890 5.355791 0.000000 9 H 3.409566 3.476795 2.483866 0.000000 10 C 4.300544 1.106801 4.691919 2.759239 0.000000 11 C 3.792088 2.901949 5.371434 4.647341 2.829191 12 H 2.156996 4.975542 4.306614 4.981887 4.661919 13 H 1.089413 5.915000 2.486200 4.307328 5.389860 14 H 4.055406 3.987637 5.912698 5.553141 3.922023 15 O 4.924776 2.081039 5.567049 3.816478 1.431451 16 O 6.220959 3.504076 7.502054 6.150792 3.569985 17 S 4.950591 3.048491 6.177387 4.976737 2.714788 18 H 4.408448 2.595748 5.881829 4.978441 2.952436 19 H 4.864855 1.803836 4.774317 2.463687 1.108871 11 12 13 14 15 11 C 0.000000 12 H 2.743917 0.000000 13 H 4.671326 2.481634 0.000000 14 H 1.104526 2.435063 4.745665 0.000000 15 O 2.727015 4.900613 5.975334 3.683233 0.000000 16 O 2.625847 5.233361 7.145553 3.005887 2.581622 17 S 1.844163 4.209803 5.885698 2.429206 1.691460 18 H 1.109303 3.406311 5.291335 1.751255 3.098119 19 H 3.921525 5.568978 5.935822 5.003518 1.993151 16 17 18 19 16 O 0.000000 17 S 1.460719 0.000000 18 H 2.721708 2.455177 0.000000 19 H 4.398973 3.583612 4.048158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648318 0.7010819 0.5759341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170560630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777269355186E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180605 0.000112826 0.000497383 2 6 -0.000056289 0.000022476 0.000301620 3 6 -0.000017368 -0.000051655 -0.000128329 4 6 -0.000026353 -0.000065121 -0.000352932 5 6 -0.000154334 0.000023595 -0.000222665 6 6 -0.000184418 0.000097232 0.000229399 7 1 0.000018741 -0.000006322 -0.000035113 8 1 -0.000004270 0.000009537 0.000076759 9 1 0.000000067 -0.000000904 0.000042091 10 6 0.000066182 -0.000095026 -0.000319871 11 6 -0.000012147 -0.000249762 -0.000530072 12 1 -0.000017227 0.000005889 -0.000036973 13 1 -0.000018172 0.000014123 0.000032007 14 1 -0.000011934 0.000008850 -0.000080720 15 8 -0.000138399 -0.000259913 -0.000666120 16 8 -0.000223189 0.000497760 0.001089625 17 16 0.000970445 0.000007870 0.000192389 18 1 -0.000016130 -0.000063237 -0.000062170 19 1 0.000005398 -0.000008215 -0.000026309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089625 RMS 0.000271061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018852920 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.76130 # 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 -3.190175 0.296247 -0.298049 2 6 0 -2.152122 1.200087 -0.055510 3 6 0 -0.874492 0.728786 0.264498 4 6 0 -0.632323 -0.658775 0.334549 5 6 0 -1.680044 -1.559827 0.094159 6 6 0 -2.953528 -1.080571 -0.221037 7 1 0 0.656298 1.640662 1.520710 8 1 0 -4.183151 0.664412 -0.550291 9 1 0 -2.338227 2.271421 -0.122164 10 6 0 0.283992 1.662273 0.478662 11 6 0 0.738966 -1.128263 0.640386 12 1 0 -1.502446 -2.631851 0.152913 13 1 0 -3.765040 -1.782422 -0.409862 14 1 0 0.867994 -2.217825 0.512342 15 8 0 1.345647 1.312310 -0.415628 16 8 0 3.211525 -0.347896 0.237748 17 16 0 1.935811 -0.270878 -0.470092 18 1 0 1.005651 -0.938398 1.700510 19 1 0 0.064130 2.711561 0.195457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397607 0.000000 3 C 2.421970 1.398881 0.000000 4 C 2.802651 2.432550 1.410276 0.000000 5 C 2.424734 2.803994 2.432217 1.402641 0.000000 6 C 1.399129 2.423025 2.798555 2.423753 1.396708 7 H 4.462140 3.250507 2.180115 2.890490 4.211493 8 H 1.088656 2.157971 3.408116 3.891291 3.410000 9 H 2.158255 1.089420 2.161423 3.421219 3.893387 10 C 3.813023 2.536455 1.503113 2.499533 3.793048 11 C 4.283461 3.776754 2.488608 1.481347 2.517185 12 H 3.409626 3.892205 3.420622 2.164055 1.088222 13 H 2.159591 3.409168 3.887955 3.410373 2.156569 14 H 4.842110 4.596267 3.432230 2.170991 2.664646 15 O 4.649719 3.518048 2.394178 2.891419 4.202839 16 O 6.456297 5.590256 4.225576 3.857614 5.041512 17 S 5.160132 4.364265 3.071930 2.719048 3.879971 18 H 4.808695 4.198601 2.894230 2.151046 3.190532 19 H 4.082621 2.694311 2.194806 3.444351 4.614884 6 7 8 9 10 6 C 0.000000 7 H 4.844547 0.000000 8 H 2.159942 5.353726 0.000000 9 H 3.409432 3.473337 2.483852 0.000000 10 C 4.300501 1.106771 4.691465 2.758276 0.000000 11 C 3.791943 2.906673 5.372023 4.648489 2.832004 12 H 2.156836 4.978495 4.306509 4.981593 4.662292 13 H 1.089404 5.915474 2.486269 4.307227 5.389810 14 H 4.054037 3.993688 5.911899 5.552997 3.923946 15 O 4.924088 2.081447 5.568260 3.817976 1.431551 16 O 6.225365 3.482749 7.505132 6.147366 3.559392 17 S 4.962183 3.042109 6.190549 4.985152 2.713985 18 H 4.403141 2.608817 5.878671 4.980622 2.962633 19 H 4.864153 1.803824 4.773506 2.462909 1.108850 11 12 13 14 15 11 C 0.000000 12 H 2.742687 0.000000 13 H 4.670868 2.481446 0.000000 14 H 1.104622 2.433021 4.743947 0.000000 15 O 2.727567 4.898089 5.974656 3.681186 0.000000 16 O 2.623860 5.238814 7.151903 3.010677 2.581605 17 S 1.844101 4.217100 5.898143 2.428170 1.690486 18 H 1.109518 3.399028 5.284462 1.751464 3.107945 19 H 3.923979 5.568484 5.935051 5.004544 1.993393 16 17 18 19 16 O 0.000000 17 S 1.460964 0.000000 18 H 2.711871 2.454035 0.000000 19 H 4.389551 3.583446 4.058799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707061 0.6999187 0.5750408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009571559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778646743377E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160712 0.000104470 0.000468635 2 6 -0.000045560 0.000020491 0.000291993 3 6 -0.000014039 -0.000047684 -0.000115513 4 6 -0.000022388 -0.000059583 -0.000327885 5 6 -0.000141975 0.000023629 -0.000213580 6 6 -0.000163852 0.000092619 0.000208052 7 1 0.000018137 -0.000005314 -0.000034062 8 1 -0.000002103 0.000008281 0.000072356 9 1 0.000000951 -0.000001519 0.000040802 10 6 0.000065798 -0.000088653 -0.000305508 11 6 -0.000008727 -0.000236188 -0.000495738 12 1 -0.000016186 0.000006295 -0.000035530 13 1 -0.000016193 0.000013217 0.000028638 14 1 -0.000011243 0.000010550 -0.000075741 15 8 -0.000130529 -0.000253590 -0.000632387 16 8 -0.000242993 0.000479582 0.001015039 17 16 0.000901717 0.000001137 0.000196544 18 1 -0.000015440 -0.000059877 -0.000060504 19 1 0.000005337 -0.000007864 -0.000025609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015039 RMS 0.000254831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020170078 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03060 # 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 -3.194049 0.298879 -0.286837 2 6 0 -2.153532 1.200890 -0.048543 3 6 0 -0.874192 0.727540 0.261909 4 6 0 -0.632707 -0.660300 0.326703 5 6 0 -1.682804 -1.559572 0.089154 6 6 0 -2.957888 -1.078396 -0.216244 7 1 0 0.661814 1.639391 1.512009 8 1 0 -4.188453 0.668684 -0.530873 9 1 0 -2.339032 2.272601 -0.110711 10 6 0 0.285638 1.660324 0.471368 11 6 0 0.738213 -1.133801 0.628352 12 1 0 -1.505783 -2.631951 0.143075 13 1 0 -3.771125 -1.778999 -0.402210 14 1 0 0.865180 -2.222494 0.490442 15 8 0 1.343136 1.308022 -0.427089 16 8 0 3.209192 -0.339351 0.257118 17 16 0 1.943032 -0.270879 -0.469026 18 1 0 1.002918 -0.954401 1.691016 19 1 0 0.065542 2.709487 0.187968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397527 0.000000 3 C 2.422108 1.398983 0.000000 4 C 2.803021 2.432642 1.410182 0.000000 5 C 2.424680 2.803694 2.431990 1.402791 0.000000 6 C 1.399157 2.422861 2.798540 2.424059 1.396653 7 H 4.460996 3.248658 2.180260 2.892976 4.213681 8 H 1.088646 2.157959 3.408268 3.891653 3.409962 9 H 2.158159 1.089421 2.161438 3.421225 3.893088 10 C 3.812692 2.535929 1.503051 2.499916 3.793228 11 C 4.284020 3.777719 2.489723 1.481425 2.516612 12 H 3.409521 3.891911 3.420411 2.164114 1.088228 13 H 2.159608 3.409022 3.887932 3.410641 2.156542 14 H 4.841365 4.595942 3.432250 2.170467 2.663215 15 O 4.650171 3.518731 2.393370 2.889023 4.200705 16 O 6.457918 5.587896 4.220462 3.855910 5.044677 17 S 5.171790 4.373185 3.076988 2.723833 3.888313 18 H 4.805949 4.199348 2.897381 2.150143 3.185168 19 H 4.081838 2.693714 2.194694 3.444164 4.614254 6 7 8 9 10 6 C 0.000000 7 H 4.845148 0.000000 8 H 2.159993 5.351703 0.000000 9 H 3.409296 3.469762 2.483836 0.000000 10 C 4.300448 1.106742 4.690983 2.757279 0.000000 11 C 3.791778 2.911577 5.372597 4.649648 2.834890 12 H 2.156676 4.981648 4.306404 4.981299 4.662681 13 H 1.089396 5.916128 2.486337 4.307125 5.389750 14 H 4.052680 3.999888 5.911108 5.552858 3.925876 15 O 4.923237 2.081851 5.569381 3.819538 1.431658 16 O 6.229216 3.461113 7.507477 6.143320 3.548489 17 S 4.973430 3.035646 6.203363 4.993371 2.713087 18 H 4.397841 2.622242 5.875503 4.982810 2.973015 19 H 4.863391 1.803810 4.772639 2.462124 1.108829 11 12 13 14 15 11 C 0.000000 12 H 2.741436 0.000000 13 H 4.670383 2.481257 0.000000 14 H 1.104713 2.431005 4.742240 0.000000 15 O 2.728074 4.895388 5.973776 3.678974 0.000000 16 O 2.621965 5.244045 7.157662 3.015801 2.581500 17 S 1.844034 4.224175 5.910202 2.427168 1.689545 18 H 1.109733 3.391737 5.277599 1.751687 3.117800 19 H 3.926486 5.567948 5.934209 5.005531 1.993651 16 17 18 19 16 O 0.000000 17 S 1.461210 0.000000 18 H 2.702220 2.452916 0.000000 19 H 4.379809 3.583182 4.069632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762979 0.6988297 0.5742193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881523751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779939923389E-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 -0.000142496 0.000096088 0.000440116 2 6 -0.000035678 0.000018005 0.000279459 3 6 -0.000011232 -0.000044065 -0.000105261 4 6 -0.000018945 -0.000054589 -0.000304438 5 6 -0.000131077 0.000023505 -0.000202874 6 6 -0.000145452 0.000087580 0.000189970 7 1 0.000017228 -0.000004347 -0.000032775 8 1 -0.000000073 0.000007044 0.000068016 9 1 0.000001777 -0.000002115 0.000039103 10 6 0.000064212 -0.000082312 -0.000290777 11 6 -0.000005566 -0.000222973 -0.000463287 12 1 -0.000015268 0.000006630 -0.000033808 13 1 -0.000014374 0.000012354 0.000025851 14 1 -0.000010568 0.000012377 -0.000070980 15 8 -0.000120047 -0.000244585 -0.000594648 16 8 -0.000259052 0.000458411 0.000940700 17 16 0.000836274 -0.000002857 0.000199634 18 1 -0.000014840 -0.000056645 -0.000059128 19 1 0.000005177 -0.000007506 -0.000024874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940700 RMS 0.000238708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021698420 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29990 # 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 -3.197731 0.301489 -0.275598 2 6 0 -2.154804 1.201676 -0.041456 3 6 0 -0.873808 0.726294 0.259378 4 6 0 -0.633047 -0.661813 0.318910 5 6 0 -1.685484 -1.559299 0.084097 6 6 0 -2.962085 -1.076222 -0.211555 7 1 0 0.667404 1.638335 1.503185 8 1 0 -4.193500 0.672917 -0.511419 9 1 0 -2.339682 2.273750 -0.099054 10 6 0 0.287344 1.658415 0.463968 11 6 0 0.737485 -1.139372 0.616316 12 1 0 -1.509069 -2.632019 0.133123 13 1 0 -3.777001 -1.775580 -0.394795 14 1 0 0.862375 -2.227080 0.468406 15 8 0 1.340678 1.303641 -0.438575 16 8 0 3.206429 -0.330648 0.276413 17 16 0 1.950121 -0.270913 -0.467884 18 1 0 1.000201 -0.970568 1.681429 19 1 0 0.066993 2.707406 0.180210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397446 0.000000 3 C 2.422246 1.399085 0.000000 4 C 2.803390 2.432735 1.410090 0.000000 5 C 2.424625 2.803392 2.431764 1.402940 0.000000 6 C 1.399185 2.422696 2.798525 2.424366 1.396598 7 H 4.459876 3.246759 2.180415 2.895576 4.216012 8 H 1.088635 2.157947 3.408421 3.892015 3.409923 9 H 2.158061 1.089422 2.161453 3.421232 3.892786 10 C 3.812342 2.535379 1.502991 2.500324 3.793420 11 C 4.284567 3.778690 2.490859 1.481509 2.516023 12 H 3.409414 3.891615 3.420200 2.164173 1.088234 13 H 2.159624 3.408874 3.887910 3.410909 2.156515 14 H 4.840626 4.595617 3.432265 2.169953 2.661805 15 O 4.650594 3.519444 2.392575 2.886587 4.198483 16 O 6.458915 5.584969 4.214944 3.853966 5.047512 17 S 5.183146 4.381868 3.081868 2.728481 3.896440 18 H 4.803198 4.200122 2.900599 2.149252 3.179776 19 H 4.081007 2.693091 2.194579 3.443970 4.613586 6 7 8 9 10 6 C 0.000000 7 H 4.845859 0.000000 8 H 2.160043 5.349678 0.000000 9 H 3.409158 3.466048 2.483819 0.000000 10 C 4.300391 1.106716 4.690475 2.756247 0.000000 11 C 3.791593 2.916694 5.373155 4.650818 2.837860 12 H 2.156516 4.984981 4.306298 4.981003 4.663088 13 H 1.089388 5.916914 2.486405 4.307020 5.389684 14 H 4.051335 4.006272 5.910323 5.552716 3.927818 15 O 4.922302 2.082246 5.570480 3.821182 1.431768 16 O 6.232541 3.439261 7.509113 6.138666 3.537317 17 S 4.984376 3.029142 6.215851 5.001376 2.712100 18 H 4.392523 2.636076 5.872321 4.985031 2.983610 19 H 4.862575 1.803793 4.771719 2.461327 1.108807 11 12 13 14 15 11 C 0.000000 12 H 2.740160 0.000000 13 H 4.669870 2.481068 0.000000 14 H 1.104801 2.429020 4.740545 0.000000 15 O 2.728543 4.892578 5.972784 3.676599 0.000000 16 O 2.620163 5.249073 7.162865 3.021243 2.581306 17 S 1.843962 4.231079 5.921933 2.426195 1.688639 18 H 1.109946 3.384392 5.270712 1.751925 3.127677 19 H 3.929051 5.567373 5.933302 5.006480 1.993921 16 17 18 19 16 O 0.000000 17 S 1.461457 0.000000 18 H 2.692770 2.451818 0.000000 19 H 4.369793 3.582817 4.080689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816096 0.6978088 0.5734625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781844387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781149158235E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-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 -0.000125759 0.000087720 0.000411699 2 6 -0.000026618 0.000015170 0.000264587 3 6 -0.000009010 -0.000040675 -0.000096995 4 6 -0.000015957 -0.000050030 -0.000282235 5 6 -0.000121316 0.000023256 -0.000190841 6 6 -0.000128825 0.000082167 0.000174482 7 1 0.000016093 -0.000003433 -0.000031276 8 1 0.000001831 0.000005830 0.000063719 9 1 0.000002531 -0.000002677 0.000037060 10 6 0.000061621 -0.000075999 -0.000275560 11 6 -0.000002622 -0.000209970 -0.000432277 12 1 -0.000014442 0.000006892 -0.000031849 13 1 -0.000012679 0.000011514 0.000023542 14 1 -0.000009910 0.000014351 -0.000066370 15 8 -0.000107757 -0.000233288 -0.000554019 16 8 -0.000271520 0.000434455 0.000866766 17 16 0.000773715 -0.000004646 0.000201655 18 1 -0.000014310 -0.000053498 -0.000058019 19 1 0.000004934 -0.000007139 -0.000024070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866766 RMS 0.000222669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023484163 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56921 # 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 -3.201236 0.304069 -0.264328 2 6 0 -2.155936 1.202435 -0.034290 3 6 0 -0.873342 0.725045 0.256868 4 6 0 -0.633345 -0.663319 0.311149 5 6 0 -1.688101 -1.559012 0.079015 6 6 0 -2.966141 -1.074056 -0.206922 7 1 0 0.673008 1.637501 1.494255 8 1 0 -4.198308 0.677100 -0.491920 9 1 0 -2.340171 2.274860 -0.087262 10 6 0 0.289096 1.656551 0.456459 11 6 0 0.736778 -1.144982 0.604239 12 1 0 -1.512325 -2.632057 0.123109 13 1 0 -3.782701 -1.772170 -0.387519 14 1 0 0.859577 -2.231583 0.446167 15 8 0 1.338307 1.299194 -0.450036 16 8 0 3.203245 -0.321820 0.295628 17 16 0 1.957090 -0.270963 -0.466666 18 1 0 0.997491 -0.986936 1.671714 19 1 0 0.068464 2.705317 0.172172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397365 0.000000 3 C 2.422387 1.399187 0.000000 4 C 2.803761 2.432827 1.409999 0.000000 5 C 2.424568 2.803087 2.431538 1.403090 0.000000 6 C 1.399211 2.422528 2.798513 2.424673 1.396542 7 H 4.458746 3.244789 2.180573 2.898288 4.218463 8 H 1.088625 2.157935 3.408575 3.892377 3.409883 9 H 2.157963 1.089424 2.161467 3.421239 3.892482 10 C 3.811975 2.534805 1.502930 2.500761 3.793628 11 C 4.285103 3.779667 2.492017 1.481600 2.515416 12 H 3.409305 3.891316 3.419989 2.164231 1.088241 13 H 2.159640 3.408725 3.887890 3.411177 2.156488 14 H 4.839890 4.595285 3.432272 2.169447 2.660416 15 O 4.651043 3.520219 2.391809 2.884141 4.196233 16 O 6.459308 5.581489 4.209036 3.851790 5.050032 17 S 5.194220 4.390311 3.086564 2.733001 3.904389 18 H 4.800443 4.200940 2.903908 2.148370 3.174328 19 H 4.080130 2.692441 2.194459 3.443771 4.612884 6 7 8 9 10 6 C 0.000000 7 H 4.846643 0.000000 8 H 2.160094 5.347614 0.000000 9 H 3.409016 3.462176 2.483799 0.000000 10 C 4.300332 1.106694 4.689940 2.755174 0.000000 11 C 3.791389 2.922055 5.373697 4.652000 2.840923 12 H 2.156356 4.988472 4.306191 4.980705 4.663518 13 H 1.089380 5.917793 2.486473 4.306912 5.389615 14 H 4.050002 4.012868 5.909539 5.552564 3.929776 15 O 4.921350 2.082628 5.571612 3.822921 1.431880 16 O 6.235362 3.417271 7.510064 6.133417 3.525915 17 S 4.995061 3.022633 6.228032 5.009153 2.711028 18 H 4.387168 2.650368 5.869127 4.987313 2.994443 19 H 4.861708 1.803775 4.770747 2.460513 1.108787 11 12 13 14 15 11 C 0.000000 12 H 2.738859 0.000000 13 H 4.669330 2.480878 0.000000 14 H 1.104885 2.427070 4.738865 0.000000 15 O 2.728979 4.889717 5.971759 3.674064 0.000000 16 O 2.618452 5.253909 7.167541 3.026985 2.581025 17 S 1.843884 4.237859 5.933388 2.425249 1.687768 18 H 1.110158 3.376948 5.263769 1.752179 3.137573 19 H 3.931682 5.566765 5.932336 5.007386 1.994198 16 17 18 19 16 O 0.000000 17 S 1.461704 0.000000 18 H 2.683532 2.450738 0.000000 19 H 4.359546 3.582354 4.091998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866416 0.6968506 0.5727643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706421663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782274603473E-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 -0.000110331 0.000079442 0.000383307 2 6 -0.000018401 0.000012122 0.000247869 3 6 -0.000007372 -0.000037432 -0.000090181 4 6 -0.000013354 -0.000045797 -0.000260971 5 6 -0.000112461 0.000022899 -0.000177749 6 6 -0.000113620 0.000076424 0.000161012 7 1 0.000014797 -0.000002583 -0.000029595 8 1 0.000003621 0.000004642 0.000059439 9 1 0.000003208 -0.000003194 0.000034749 10 6 0.000058212 -0.000069727 -0.000259796 11 6 0.000000157 -0.000197057 -0.000402347 12 1 -0.000013679 0.000007085 -0.000029713 13 1 -0.000011078 0.000010691 0.000021603 14 1 -0.000009266 0.000016481 -0.000061847 15 8 -0.000094363 -0.000220109 -0.000511495 16 8 -0.000280586 0.000408029 0.000793363 17 16 0.000713725 -0.000004754 0.000202680 18 1 -0.000013837 -0.000050395 -0.000057155 19 1 0.000004628 -0.000006766 -0.000023173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793363 RMS 0.000206722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025591612 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.83851 # 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 -3.204572 0.306611 -0.253026 2 6 0 -2.156931 1.203161 -0.027082 3 6 0 -0.872794 0.723788 0.254346 4 6 0 -0.633606 -0.664819 0.303399 5 6 0 -1.690668 -1.558714 0.073933 6 6 0 -2.970075 -1.071903 -0.202303 7 1 0 0.678572 1.636895 1.485232 8 1 0 -4.202887 0.681226 -0.472369 9 1 0 -2.340495 2.275923 -0.075398 10 6 0 0.290880 1.654733 0.448840 11 6 0 0.736092 -1.150634 0.592089 12 1 0 -1.515568 -2.632068 0.113083 13 1 0 -3.788256 -1.768774 -0.380297 14 1 0 0.856787 -2.235998 0.423662 15 8 0 1.336055 1.294708 -0.461427 16 8 0 3.199644 -0.312898 0.314760 17 16 0 1.963947 -0.271013 -0.465371 18 1 0 0.994781 -1.003541 1.661839 19 1 0 0.069940 2.703223 0.163848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397284 0.000000 3 C 2.422530 1.399289 0.000000 4 C 2.804131 2.432917 1.409910 0.000000 5 C 2.424510 2.802777 2.431313 1.403240 0.000000 6 C 1.399236 2.422358 2.798504 2.424982 1.396487 7 H 4.457579 3.242730 2.180729 2.901109 4.221017 8 H 1.088614 2.157923 3.408731 3.892739 3.409842 9 H 2.157862 1.089426 2.161481 3.421245 3.892173 10 C 3.811592 2.534206 1.502871 2.501230 3.793854 11 C 4.285629 3.780649 2.493199 1.481699 2.514791 12 H 3.409194 3.891012 3.419779 2.164289 1.088247 13 H 2.159655 3.408574 3.887873 3.411447 2.156461 14 H 4.839153 4.594941 3.432266 2.168949 2.659050 15 O 4.651565 3.521078 2.391086 2.881713 4.194005 16 O 6.459114 5.577471 4.202751 3.849387 5.052247 17 S 5.205030 4.398514 3.091071 2.737403 3.912191 18 H 4.797684 4.201818 2.907324 2.147495 3.168800 19 H 4.079211 2.691765 2.194334 3.443568 4.612151 6 7 8 9 10 6 C 0.000000 7 H 4.847473 0.000000 8 H 2.160143 5.345480 0.000000 9 H 3.408872 3.458134 2.483777 0.000000 10 C 4.300274 1.106676 4.689380 2.754058 0.000000 11 C 3.791165 2.927684 5.374225 4.653194 2.844085 12 H 2.156195 4.992104 4.306083 4.980402 4.663974 13 H 1.089372 5.918728 2.486543 4.306802 5.389547 14 H 4.048682 4.019701 5.908754 5.552396 3.931752 15 O 4.920442 2.082992 5.572823 3.824764 1.431991 16 O 6.237698 3.395217 7.510347 6.127589 3.514322 17 S 5.005518 3.016149 6.239924 5.016690 2.709878 18 H 4.381755 2.665160 5.865921 4.989683 3.005539 19 H 4.860796 1.803758 4.769727 2.459679 1.108768 11 12 13 14 15 11 C 0.000000 12 H 2.737529 0.000000 13 H 4.668763 2.480687 0.000000 14 H 1.104966 2.425160 4.737201 0.000000 15 O 2.729387 4.886859 5.970768 3.671371 0.000000 16 O 2.616831 5.258560 7.171710 3.033011 2.580664 17 S 1.843797 4.244552 5.944608 2.424325 1.686934 18 H 1.110370 3.369362 5.256742 1.752448 3.147487 19 H 3.934382 5.566125 5.931318 5.008247 1.994475 16 17 18 19 16 O 0.000000 17 S 1.461953 0.000000 18 H 2.674515 2.449675 0.000000 19 H 4.349115 3.581796 4.103584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913922 0.6959506 0.5721193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651633893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783316435321E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-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 -0.000096080 0.000071298 0.000354883 2 6 -0.000011014 0.000008979 0.000229802 3 6 -0.000006311 -0.000034255 -0.000084383 4 6 -0.000011076 -0.000041845 -0.000240385 5 6 -0.000104272 0.000022466 -0.000163873 6 6 -0.000099582 0.000070435 0.000149041 7 1 0.000013397 -0.000001806 -0.000027768 8 1 0.000005306 0.000003489 0.000055159 9 1 0.000003800 -0.000003659 0.000032232 10 6 0.000054173 -0.000063528 -0.000243462 11 6 0.000002792 -0.000184139 -0.000373168 12 1 -0.000012959 0.000007213 -0.000027442 13 1 -0.000009549 0.000009874 0.000019939 14 1 -0.000008632 0.000018773 -0.000057352 15 8 -0.000080483 -0.000205442 -0.000467918 16 8 -0.000286357 0.000379521 0.000720668 17 16 0.000655985 -0.000003675 0.000202706 18 1 -0.000013412 -0.000047307 -0.000056512 19 1 0.000004274 -0.000006389 -0.000022168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720668 RMS 0.000190888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028101368 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.10782 # 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 -3.207748 0.309111 -0.241689 2 6 0 -2.157790 1.203848 -0.019865 3 6 0 -0.872166 0.722522 0.251784 4 6 0 -0.633833 -0.666316 0.295646 5 6 0 -1.693196 -1.558409 0.068875 6 6 0 -2.973902 -1.069768 -0.197658 7 1 0 0.684054 1.636521 1.476130 8 1 0 -4.207246 0.685287 -0.452765 9 1 0 -2.340652 2.276932 -0.063518 10 6 0 0.292684 1.652967 0.441112 11 6 0 0.735423 -1.156333 0.579835 12 1 0 -1.518811 -2.632055 0.103088 13 1 0 -3.793687 -1.765400 -0.373052 14 1 0 0.854003 -2.240317 0.400832 15 8 0 1.333948 1.290208 -0.472715 16 8 0 3.195632 -0.303915 0.333808 17 16 0 1.970702 -0.271050 -0.464001 18 1 0 0.992065 -1.020414 1.651772 19 1 0 0.071405 2.701126 0.155236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397202 0.000000 3 C 2.422678 1.399392 0.000000 4 C 2.804501 2.433004 1.409822 0.000000 5 C 2.424448 2.802461 2.431088 1.403391 0.000000 6 C 1.399260 2.422185 2.798499 2.425293 1.396431 7 H 4.456349 3.240569 2.180880 2.904036 4.223655 8 H 1.088604 2.157911 3.408891 3.893101 3.409799 9 H 2.157759 1.089428 2.161494 3.421248 3.891859 10 C 3.811193 2.533581 1.502814 2.501733 3.794103 11 C 4.286144 3.781637 2.494405 1.481804 2.514147 12 H 3.409081 3.890702 3.419568 2.164346 1.088254 13 H 2.159670 3.408422 3.887861 3.411719 2.156435 14 H 4.838412 4.594579 3.432242 2.168455 2.657708 15 O 4.652196 3.522040 2.390420 2.879328 4.191842 16 O 6.458349 5.572931 4.196103 3.846763 5.054164 17 S 5.215588 4.406476 3.095389 2.741697 3.919872 18 H 4.794921 4.202774 2.910868 2.146627 3.163168 19 H 4.078252 2.691062 2.194202 3.443362 4.611390 6 7 8 9 10 6 C 0.000000 7 H 4.848321 0.000000 8 H 2.160193 5.343248 0.000000 9 H 3.408725 3.453909 2.483752 0.000000 10 C 4.300221 1.106663 4.688795 2.752897 0.000000 11 C 3.790921 2.933601 5.374738 4.654401 2.847355 12 H 2.156033 4.995858 4.305974 4.980094 4.664460 13 H 1.089364 5.919688 2.486614 4.306690 5.389483 14 H 4.047373 4.026788 5.907963 5.552205 3.933746 15 O 4.919626 2.083337 5.574151 3.826715 1.432098 16 O 6.239562 3.373161 7.509981 6.121199 3.502571 17 S 5.015775 3.009717 6.251540 5.023980 2.708656 18 H 4.376269 2.680490 5.862707 4.992166 3.016919 19 H 4.859843 1.803742 4.768662 2.458824 1.108750 11 12 13 14 15 11 C 0.000000 12 H 2.736168 0.000000 13 H 4.668169 2.480496 0.000000 14 H 1.105045 2.423294 4.735553 0.000000 15 O 2.729773 4.884049 5.969868 3.668520 0.000000 16 O 2.615296 5.263026 7.175386 3.039304 2.580228 17 S 1.843701 4.251192 5.955631 2.423420 1.686137 18 H 1.110580 3.361593 5.249605 1.752734 3.157421 19 H 3.937156 5.565458 5.930252 5.009055 1.994749 16 17 18 19 16 O 0.000000 17 S 1.462201 0.000000 18 H 2.665728 2.448627 0.000000 19 H 4.338542 3.581147 4.115471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958582 0.6951051 0.5715230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614336318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784274939696E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082877 0.000063397 0.000326426 2 6 -0.000004475 0.000005827 0.000210796 3 6 -0.000005786 -0.000031125 -0.000079208 4 6 -0.000009085 -0.000038071 -0.000220302 5 6 -0.000096627 0.000021962 -0.000149482 6 6 -0.000086463 0.000064238 0.000138105 7 1 0.000011950 -0.000001110 -0.000025823 8 1 0.000006878 0.000002377 0.000050884 9 1 0.000004301 -0.000004064 0.000029564 10 6 0.000049647 -0.000057421 -0.000226541 11 6 0.000005345 -0.000171209 -0.000344445 12 1 -0.000012265 0.000007278 -0.000025072 13 1 -0.000008078 0.000009062 0.000018474 14 1 -0.000008017 0.000021223 -0.000052840 15 8 -0.000066618 -0.000189726 -0.000424043 16 8 -0.000289012 0.000349351 0.000648800 17 16 0.000600312 -0.000001786 0.000201823 18 1 -0.000013023 -0.000044190 -0.000056065 19 1 0.000003893 -0.000006013 -0.000021049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648800 RMS 0.000175209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031117657 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.37712 # 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 -3.210771 0.311561 -0.230319 2 6 0 -2.158515 1.204494 -0.012666 3 6 0 -0.871462 0.721245 0.249159 4 6 0 -0.634027 -0.667809 0.287878 5 6 0 -1.695693 -1.558099 0.063862 6 6 0 -2.977634 -1.067658 -0.192956 7 1 0 0.689415 1.636382 1.466962 8 1 0 -4.211392 0.689275 -0.433108 9 1 0 -2.340641 2.277885 -0.051673 10 6 0 0.294498 1.651256 0.433276 11 6 0 0.734772 -1.162079 0.567449 12 1 0 -1.522064 -2.632020 0.093166 13 1 0 -3.799013 -1.762055 -0.365720 14 1 0 0.851224 -2.244530 0.377624 15 8 0 1.332006 1.285718 -0.483871 16 8 0 3.191212 -0.294903 0.352771 17 16 0 1.977361 -0.271061 -0.462554 18 1 0 0.989342 -1.037585 1.641483 19 1 0 0.072847 2.699029 0.146336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397120 0.000000 3 C 2.422831 1.399496 0.000000 4 C 2.804871 2.433087 1.409733 0.000000 5 C 2.424383 2.802139 2.430864 1.403543 0.000000 6 C 1.399283 2.422010 2.798500 2.425607 1.396374 7 H 4.455038 3.238292 2.181022 2.907067 4.226362 8 H 1.088593 2.157898 3.409054 3.893461 3.409753 9 H 2.157654 1.089431 2.161507 3.421248 3.891539 10 C 3.810781 2.532930 1.502757 2.502271 3.794375 11 C 4.286648 3.782632 2.495637 1.481915 2.513481 12 H 3.408965 3.890387 3.419357 2.164404 1.088261 13 H 2.159686 3.408268 3.887854 3.411993 2.156408 14 H 4.837664 4.594194 3.432196 2.167965 2.656392 15 O 4.652966 3.523120 2.389819 2.877004 4.189781 16 O 6.457026 5.567883 4.189106 3.843921 5.055786 17 S 5.225906 4.414197 3.099516 2.745889 3.927455 18 H 4.792159 4.203824 2.914557 2.145765 3.157409 19 H 4.077256 2.690333 2.194065 3.443154 4.610604 6 7 8 9 10 6 C 0.000000 7 H 4.849165 0.000000 8 H 2.160243 5.340898 0.000000 9 H 3.408574 3.449495 2.483724 0.000000 10 C 4.300175 1.106656 4.688184 2.751689 0.000000 11 C 3.790657 2.939823 5.375236 4.655622 2.850736 12 H 2.155870 4.999721 4.305863 4.979780 4.664978 13 H 1.089357 5.920649 2.486688 4.306574 5.389426 14 H 4.046077 4.034143 5.907164 5.551984 3.935758 15 O 4.918943 2.083660 5.575625 3.828776 1.432202 16 O 6.240963 3.351159 7.508979 6.114263 3.490697 17 S 5.025855 3.003360 6.262889 5.031013 2.707368 18 H 4.370694 2.696389 5.859489 4.994788 3.028603 19 H 4.858856 1.803727 4.767554 2.457945 1.108735 11 12 13 14 15 11 C 0.000000 12 H 2.734772 0.000000 13 H 4.667545 2.480305 0.000000 14 H 1.105122 2.421479 4.733925 0.000000 15 O 2.730141 4.881327 5.969107 3.665512 0.000000 16 O 2.613844 5.267303 7.178580 3.045851 2.579725 17 S 1.843596 4.257807 5.966484 2.422532 1.685378 18 H 1.110790 3.353605 5.242334 1.753035 3.167379 19 H 3.940004 5.564769 5.929146 5.009805 1.995017 16 17 18 19 16 O 0.000000 17 S 1.462450 0.000000 18 H 2.657176 2.447593 0.000000 19 H 4.327869 3.580413 4.127677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000351 0.6943113 0.5709715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591839554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785150573345E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070653 0.000055762 0.000297965 2 6 0.000001238 0.000002756 0.000191214 3 6 -0.000005755 -0.000027990 -0.000074331 4 6 -0.000007336 -0.000034476 -0.000200551 5 6 -0.000089367 0.000021411 -0.000134793 6 6 -0.000074117 0.000057928 0.000127818 7 1 0.000010489 -0.000000501 -0.000023801 8 1 0.000008347 0.000001313 0.000046610 9 1 0.000004710 -0.000004409 0.000026819 10 6 0.000044804 -0.000051453 -0.000209115 11 6 0.000007786 -0.000158226 -0.000315957 12 1 -0.000011582 0.000007293 -0.000022651 13 1 -0.000006643 0.000008261 0.000017128 14 1 -0.000007413 0.000023835 -0.000048259 15 8 -0.000053208 -0.000173276 -0.000380438 16 8 -0.000288678 0.000317980 0.000577959 17 16 0.000546548 0.000000462 0.000199992 18 1 -0.000012666 -0.000041024 -0.000055801 19 1 0.000003496 -0.000005643 -0.000019810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577959 RMS 0.000159730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034784038 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.64643 # 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 -3.213645 0.313957 -0.218917 2 6 0 -2.159109 1.205094 -0.005511 3 6 0 -0.870682 0.719958 0.246453 4 6 0 -0.634192 -0.669300 0.280086 5 6 0 -1.698164 -1.557787 0.058915 6 6 0 -2.981277 -1.065577 -0.188169 7 1 0 0.694627 1.636480 1.457739 8 1 0 -4.215329 0.693185 -0.413403 9 1 0 -2.340463 2.278776 -0.039904 10 6 0 0.296312 1.649603 0.425335 11 6 0 0.734136 -1.167871 0.554905 12 1 0 -1.525332 -2.631966 0.083354 13 1 0 -3.804244 -1.758744 -0.358246 14 1 0 0.848450 -2.248625 0.353991 15 8 0 1.330246 1.281258 -0.494872 16 8 0 3.186389 -0.285892 0.371647 17 16 0 1.983929 -0.271037 -0.461031 18 1 0 0.986609 -1.055079 1.630941 19 1 0 0.074252 2.696935 0.137150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397037 0.000000 3 C 2.422989 1.399602 0.000000 4 C 2.805240 2.433164 1.409644 0.000000 5 C 2.424314 2.801808 2.430641 1.403696 0.000000 6 C 1.399305 2.421832 2.798507 2.425924 1.396316 7 H 4.453631 3.235893 2.181151 2.910197 4.229125 8 H 1.088582 2.157886 3.409221 3.893821 3.409704 9 H 2.157546 1.089434 2.161520 3.421243 3.891212 10 C 3.810355 2.532253 1.502703 2.502848 3.794674 11 C 4.287143 3.783635 2.496895 1.482033 2.512793 12 H 3.408845 3.890063 3.419146 2.164461 1.088268 13 H 2.159702 3.408112 3.887854 3.412270 2.156381 14 H 4.836907 4.593781 3.432123 2.167478 2.655103 15 O 4.653897 3.524325 2.389290 2.874761 4.187854 16 O 6.455154 5.562340 4.181774 3.840862 5.057112 17 S 5.235991 4.421676 3.103451 2.749986 3.934956 18 H 4.789401 4.204985 2.918406 2.144908 3.151506 19 H 4.076228 2.689580 2.193921 3.442944 4.609798 6 7 8 9 10 6 C 0.000000 7 H 4.849989 0.000000 8 H 2.160292 5.338413 0.000000 9 H 3.408419 3.444888 2.483691 0.000000 10 C 4.300137 1.106655 4.687550 2.750434 0.000000 11 C 3.790372 2.946362 5.375720 4.656859 2.854232 12 H 2.155707 5.003677 4.305750 4.979459 4.665530 13 H 1.089349 5.921587 2.486763 4.306456 5.389378 14 H 4.044793 4.041777 5.906353 5.551728 3.937783 15 O 4.918428 2.083959 5.577264 3.830946 1.432299 16 O 6.241907 3.329262 7.507352 6.106799 3.478731 17 S 5.035773 2.997098 6.273978 5.037783 2.706022 18 H 4.365019 2.712884 5.856273 4.997572 3.040609 19 H 4.857838 1.803715 4.766406 2.457042 1.108722 11 12 13 14 15 11 C 0.000000 12 H 2.733337 0.000000 13 H 4.666892 2.480114 0.000000 14 H 1.105199 2.419719 4.732318 0.000000 15 O 2.730496 4.878728 5.968523 3.662345 0.000000 16 O 2.612473 5.271385 7.181295 3.052637 2.579162 17 S 1.843480 4.264417 5.977189 2.421658 1.684656 18 H 1.110998 3.345362 5.234910 1.753352 3.177363 19 H 3.942930 5.564059 5.928004 5.010486 1.995274 16 17 18 19 16 O 0.000000 17 S 1.462697 0.000000 18 H 2.648868 2.446572 0.000000 19 H 4.317134 3.579602 4.140219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039175 0.6935668 0.5704618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581897810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785944001479E-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 -0.000059334 0.000048450 0.000269541 2 6 0.000006139 -0.000000164 0.000171417 3 6 -0.000006182 -0.000024850 -0.000069523 4 6 -0.000005775 -0.000031031 -0.000181048 5 6 -0.000082392 0.000020836 -0.000120057 6 6 -0.000062434 0.000051577 0.000117884 7 1 0.000009049 0.000000019 -0.000021730 8 1 0.000009705 0.000000303 0.000042337 9 1 0.000005028 -0.000004695 0.000024043 10 6 0.000039781 -0.000045664 -0.000191231 11 6 0.000010127 -0.000145206 -0.000287492 12 1 -0.000010899 0.000007254 -0.000020220 13 1 -0.000005242 0.000007475 0.000015852 14 1 -0.000006826 0.000026594 -0.000043579 15 8 -0.000040597 -0.000156448 -0.000337612 16 8 -0.000285447 0.000285858 0.000508344 17 16 0.000494532 0.000002765 0.000197219 18 1 -0.000012333 -0.000037790 -0.000055691 19 1 0.000003098 -0.000005283 -0.000018455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508344 RMS 0.000144504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039281920 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.91573 # 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 -3.216372 0.316295 -0.207487 2 6 0 -2.159572 1.205646 0.001580 3 6 0 -0.869831 0.718659 0.243652 4 6 0 -0.634328 -0.670786 0.272264 5 6 0 -1.700614 -1.557475 0.054052 6 6 0 -2.984838 -1.063531 -0.183274 7 1 0 0.699666 1.636817 1.448471 8 1 0 -4.219061 0.697011 -0.393658 9 1 0 -2.340120 2.279604 -0.028250 10 6 0 0.298118 1.648014 0.417291 11 6 0 0.733517 -1.173709 0.542185 12 1 0 -1.528621 -2.631895 0.073687 13 1 0 -3.809389 -1.755477 -0.350585 14 1 0 0.845682 -2.252589 0.329893 15 8 0 1.328679 1.276845 -0.505701 16 8 0 3.181166 -0.276909 0.390434 17 16 0 1.990410 -0.270970 -0.459431 18 1 0 0.983867 -1.072916 1.620120 19 1 0 0.075610 2.694848 0.127684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396954 0.000000 3 C 2.423154 1.399709 0.000000 4 C 2.805609 2.433236 1.409553 0.000000 5 C 2.424240 2.801470 2.430419 1.403852 0.000000 6 C 1.399327 2.421652 2.798521 2.426244 1.396258 7 H 4.452115 3.233365 2.181267 2.913424 4.231933 8 H 1.088572 2.157873 3.409394 3.894179 3.409652 9 H 2.157435 1.089438 2.161534 3.421233 3.890877 10 C 3.809917 2.531551 1.502650 2.503462 3.795001 11 C 4.287627 3.784646 2.498180 1.482157 2.512080 12 H 3.408722 3.889732 3.418934 2.164519 1.088276 13 H 2.159718 3.407956 3.887861 3.412551 2.156355 14 H 4.836137 4.593335 3.432017 2.166991 2.653845 15 O 4.655006 3.525663 2.388839 2.872611 4.186086 16 O 6.452743 5.556317 4.174121 3.837590 5.058140 17 S 5.245849 4.428913 3.107197 2.753993 3.942387 18 H 4.786654 4.206272 2.922431 2.144057 3.145441 19 H 4.075169 2.688804 2.193771 3.442733 4.608975 6 7 8 9 10 6 C 0.000000 7 H 4.850777 0.000000 8 H 2.160342 5.335780 0.000000 9 H 3.408262 3.440084 2.483655 0.000000 10 C 4.300111 1.106661 4.686892 2.749130 0.000000 11 C 3.790065 2.953228 5.376190 4.658112 2.857847 12 H 2.155542 5.007714 4.305635 4.979131 4.666118 13 H 1.089342 5.922486 2.486842 4.306336 5.389341 14 H 4.043523 4.049693 5.905529 5.551430 3.939818 15 O 4.918104 2.084233 5.579084 3.833220 1.432389 16 O 6.242397 3.307512 7.505110 6.098825 3.466701 17 S 5.045543 2.990947 6.284810 5.044287 2.704624 18 H 4.359235 2.729997 5.853067 5.000540 3.052950 19 H 4.856794 1.803705 4.765223 2.456114 1.108712 11 12 13 14 15 11 C 0.000000 12 H 2.731861 0.000000 13 H 4.666207 2.479923 0.000000 14 H 1.105274 2.418021 4.730735 0.000000 15 O 2.730841 4.876279 5.968147 3.659017 0.000000 16 O 2.611180 5.275261 7.183532 3.059651 2.578550 17 S 1.843353 4.271037 5.987760 2.420795 1.683971 18 H 1.111205 3.336835 5.227319 1.753684 3.187379 19 H 3.945932 5.563332 5.926833 5.011090 1.995518 16 17 18 19 16 O 0.000000 17 S 1.462944 0.000000 18 H 2.640810 2.445563 0.000000 19 H 4.306374 3.578720 4.153111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074989 0.6928699 0.5699913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582659742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786656118968E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048878 0.000041510 0.000241239 2 6 0.000010257 -0.000002887 0.000151704 3 6 -0.000007016 -0.000021689 -0.000064604 4 6 -0.000004381 -0.000027737 -0.000161728 5 6 -0.000075622 0.000020250 -0.000105484 6 6 -0.000051339 0.000045261 0.000108036 7 1 0.000007657 0.000000447 -0.000019640 8 1 0.000010950 -0.000000645 0.000038080 9 1 0.000005256 -0.000004921 0.000021277 10 6 0.000034693 -0.000040096 -0.000172977 11 6 0.000012379 -0.000132173 -0.000258932 12 1 -0.000010209 0.000007171 -0.000017807 13 1 -0.000003869 0.000006709 0.000014603 14 1 -0.000006255 0.000029487 -0.000038769 15 8 -0.000029047 -0.000139556 -0.000295966 16 8 -0.000279480 0.000253430 0.000440121 17 16 0.000444216 0.000004846 0.000193555 18 1 -0.000012021 -0.000034469 -0.000055718 19 1 0.000002710 -0.000004938 -0.000016990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444216 RMS 0.000129594 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044883433 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.18504 # 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 -3.218955 0.318571 -0.196034 2 6 0 -2.159909 1.206148 0.008588 3 6 0 -0.868912 0.717352 0.240746 4 6 0 -0.634437 -0.672267 0.264409 5 6 0 -1.703044 -1.557166 0.049291 6 6 0 -2.988318 -1.061525 -0.178252 7 1 0 0.704513 1.637397 1.439169 8 1 0 -4.222587 0.700746 -0.373884 9 1 0 -2.339615 2.280368 -0.016742 10 6 0 0.299910 1.646491 0.409149 11 6 0 0.732913 -1.179588 0.529270 12 1 0 -1.531930 -2.631811 0.064194 13 1 0 -3.814450 -1.752259 -0.342702 14 1 0 0.842918 -2.256404 0.305295 15 8 0 1.327315 1.272496 -0.516345 16 8 0 3.175547 -0.267983 0.409131 17 16 0 1.996807 -0.270851 -0.457753 18 1 0 0.981116 -1.091112 1.608993 19 1 0 0.076914 2.692770 0.117943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396869 0.000000 3 C 2.423326 1.399819 0.000000 4 C 2.805976 2.433301 1.409461 0.000000 5 C 2.424162 2.801123 2.430198 1.404009 0.000000 6 C 1.399347 2.421469 2.798544 2.426567 1.396198 7 H 4.450482 3.230704 2.181368 2.916744 4.234775 8 H 1.088561 2.157859 3.409572 3.894535 3.409596 9 H 2.157321 1.089442 2.161547 3.421218 3.890534 10 C 3.809467 2.530822 1.502600 2.504116 3.795358 11 C 4.288101 3.785666 2.499494 1.482287 2.511341 12 H 3.408596 3.889393 3.418721 2.164576 1.088284 13 H 2.159736 3.407798 3.887876 3.412835 2.156329 14 H 4.835353 4.592850 3.431873 2.166504 2.652619 15 O 4.656302 3.527136 2.388469 2.870566 4.184496 16 O 6.449800 5.549827 4.166159 3.834106 5.058865 17 S 5.255482 4.435909 3.110754 2.757916 3.949758 18 H 4.783924 4.207700 2.926644 2.143210 3.139202 19 H 4.074084 2.688006 2.193614 3.442520 4.608136 6 7 8 9 10 6 C 0.000000 7 H 4.851518 0.000000 8 H 2.160391 5.332990 0.000000 9 H 3.408101 3.435084 2.483614 0.000000 10 C 4.300098 1.106673 4.686209 2.747777 0.000000 11 C 3.789735 2.960427 5.376647 4.659384 2.861581 12 H 2.155376 5.011822 4.305518 4.978796 4.666744 13 H 1.089335 5.923331 2.486922 4.306213 5.389318 14 H 4.042267 4.057895 5.904689 5.551083 3.941857 15 O 4.917993 2.084483 5.581094 3.835595 1.432471 16 O 6.242432 3.285949 7.502262 6.090359 3.454634 17 S 5.055171 2.984920 6.295387 5.050521 2.703180 18 H 4.353336 2.747747 5.849879 5.003714 3.065639 19 H 4.855730 1.803699 4.764007 2.455163 1.108705 11 12 13 14 15 11 C 0.000000 12 H 2.730340 0.000000 13 H 4.665490 2.479732 0.000000 14 H 1.105349 2.416394 4.729179 0.000000 15 O 2.731179 4.874004 5.968001 3.655525 0.000000 16 O 2.609964 5.278920 7.185289 3.066881 2.577894 17 S 1.843215 4.277679 5.998208 2.419942 1.683322 18 H 1.111411 3.327996 5.219548 1.754033 3.197430 19 H 3.949011 5.562591 5.925638 5.011605 1.995746 16 17 18 19 16 O 0.000000 17 S 1.463189 0.000000 18 H 2.633009 2.444564 0.000000 19 H 4.295623 3.577774 4.166363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107729 0.6922195 0.5695583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592649894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787288060460E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039250 0.000034988 0.000213161 2 6 0.000013606 -0.000005375 0.000132318 3 6 -0.000008197 -0.000018529 -0.000059427 4 6 -0.000003117 -0.000024578 -0.000142573 5 6 -0.000069029 0.000019666 -0.000091260 6 6 -0.000040776 0.000039040 0.000098085 7 1 0.000006332 0.000000783 -0.000017559 8 1 0.000012077 -0.000001528 0.000033852 9 1 0.000005396 -0.000005092 0.000018555 10 6 0.000029631 -0.000034796 -0.000154444 11 6 0.000014537 -0.000119170 -0.000230189 12 1 -0.000009510 0.000007050 -0.000015450 13 1 -0.000002523 0.000005968 0.000013343 14 1 -0.000005702 0.000032501 -0.000033807 15 8 -0.000018739 -0.000122867 -0.000255823 16 8 -0.000270922 0.000221113 0.000373477 17 16 0.000395576 0.000006490 0.000189033 18 1 -0.000011729 -0.000031049 -0.000055864 19 1 0.000002342 -0.000004612 -0.000015428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395576 RMS 0.000115068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051976659 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.45435 # 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 -3.221396 0.320781 -0.184563 2 6 0 -2.160121 1.206601 0.015499 3 6 0 -0.867926 0.716037 0.237728 4 6 0 -0.634520 -0.673740 0.256521 5 6 0 -1.705453 -1.556861 0.044645 6 6 0 -2.991719 -1.059562 -0.173091 7 1 0 0.709154 1.638221 1.429839 8 1 0 -4.225909 0.704387 -0.354092 9 1 0 -2.338951 2.281068 -0.005406 10 6 0 0.301683 1.645040 0.400913 11 6 0 0.732326 -1.185506 0.516146 12 1 0 -1.535258 -2.631714 0.054905 13 1 0 -3.819426 -1.749098 -0.334569 14 1 0 0.840158 -2.260053 0.280170 15 8 0 1.326159 1.268224 -0.526794 16 8 0 3.169533 -0.259137 0.427735 17 16 0 2.003120 -0.270678 -0.455997 18 1 0 0.978360 -1.109682 1.597537 19 1 0 0.078154 2.690705 0.107933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396784 0.000000 3 C 2.423505 1.399931 0.000000 4 C 2.806341 2.433358 1.409366 0.000000 5 C 2.424078 2.800767 2.429979 1.404169 0.000000 6 C 1.399368 2.421285 2.798575 2.426893 1.396136 7 H 4.448726 3.227908 2.181452 2.920154 4.237645 8 H 1.088550 2.157846 3.409756 3.894889 3.409536 9 H 2.157204 1.089447 2.161562 3.421196 3.890183 10 C 3.809006 2.530069 1.502551 2.504809 3.795746 11 C 4.288567 3.786697 2.500837 1.482423 2.510574 12 H 3.408465 3.889045 3.418508 2.164634 1.088293 13 H 2.159755 3.407638 3.887900 3.413123 2.156303 14 H 4.834553 4.592321 3.431685 2.166015 2.651431 15 O 4.657792 3.528743 2.388183 2.868636 4.183100 16 O 6.446331 5.542882 4.157902 3.830409 5.059283 17 S 5.264890 4.442662 3.114124 2.761755 3.957073 18 H 4.781219 4.209284 2.931058 2.142371 3.132778 19 H 4.072975 2.687189 2.193451 3.442307 4.607285 6 7 8 9 10 6 C 0.000000 7 H 4.852203 0.000000 8 H 2.160441 5.330038 0.000000 9 H 3.407937 3.429886 2.483569 0.000000 10 C 4.300099 1.106692 4.685504 2.746374 0.000000 11 C 3.789382 2.967963 5.377091 4.660675 2.865436 12 H 2.155208 5.015992 4.305398 4.978452 4.667408 13 H 1.089327 5.924112 2.487006 4.306088 5.389308 14 H 4.041028 4.066379 5.903832 5.550681 3.943892 15 O 4.918107 2.084708 5.583297 3.838063 1.432544 16 O 6.242012 3.264605 7.498814 6.081418 3.442554 17 S 5.064662 2.979031 6.305708 5.056483 2.701696 18 H 4.347317 2.766146 5.846719 5.007111 3.078684 19 H 4.854648 1.803696 4.762761 2.454189 1.108701 11 12 13 14 15 11 C 0.000000 12 H 2.728772 0.000000 13 H 4.664740 2.479542 0.000000 14 H 1.105424 2.414845 4.727653 0.000000 15 O 2.731511 4.871920 5.968101 3.651866 0.000000 16 O 2.608823 5.282347 7.186560 3.074318 2.577204 17 S 1.843066 4.284348 6.008537 2.419098 1.682708 18 H 1.111615 3.318821 5.211587 1.754397 3.207520 19 H 3.952163 5.561840 5.924423 5.012018 1.995958 16 17 18 19 16 O 0.000000 17 S 1.463433 0.000000 18 H 2.625473 2.443577 0.000000 19 H 4.284911 3.576772 4.179980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137331 0.6916148 0.5691614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610731101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787841202204E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030435 0.000028904 0.000185419 2 6 0.000016232 -0.000007607 0.000113477 3 6 -0.000009677 -0.000015372 -0.000053922 4 6 -0.000001970 -0.000021573 -0.000123594 5 6 -0.000062575 0.000019095 -0.000077550 6 6 -0.000030738 0.000032986 0.000087891 7 1 0.000005089 0.000001025 -0.000015509 8 1 0.000013084 -0.000002341 0.000029671 9 1 0.000005452 -0.000005209 0.000015911 10 6 0.000024679 -0.000029798 -0.000135741 11 6 0.000016597 -0.000106254 -0.000201221 12 1 -0.000008800 0.000006897 -0.000013176 13 1 -0.000001210 0.000005259 0.000012050 14 1 -0.000005168 0.000035614 -0.000028682 15 8 -0.000009797 -0.000106618 -0.000217421 16 8 -0.000259944 0.000189289 0.000308595 17 16 0.000348634 0.000007537 0.000183691 18 1 -0.000011456 -0.000027524 -0.000056112 19 1 0.000002001 -0.000004310 -0.000013778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348634 RMS 0.000101007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061141613 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.72365 # 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 -3.223693 0.322923 -0.173081 2 6 0 -2.160212 1.207004 0.022303 3 6 0 -0.866878 0.714716 0.234596 4 6 0 -0.634577 -0.675204 0.248600 5 6 0 -1.707841 -1.556561 0.040128 6 6 0 -2.995039 -1.057648 -0.167779 7 1 0 0.713579 1.639290 1.420490 8 1 0 -4.229027 0.707929 -0.334296 9 1 0 -2.338132 2.281703 0.005737 10 6 0 0.303430 1.643663 0.392587 11 6 0 0.731754 -1.191457 0.502802 12 1 0 -1.538602 -2.631609 0.045841 13 1 0 -3.824316 -1.746000 -0.326168 14 1 0 0.837403 -2.263517 0.254496 15 8 0 1.325215 1.264041 -0.537041 16 8 0 3.163130 -0.250392 0.446242 17 16 0 2.009351 -0.270446 -0.454164 18 1 0 0.975600 -1.128634 1.585729 19 1 0 0.079325 2.688656 0.097661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396698 0.000000 3 C 2.423691 1.400046 0.000000 4 C 2.806705 2.433409 1.409269 0.000000 5 C 2.423990 2.800402 2.429761 1.404332 0.000000 6 C 1.399388 2.421098 2.798616 2.427223 1.396072 7 H 4.446842 3.224977 2.181519 2.923651 4.240536 8 H 1.088539 2.157831 3.409946 3.895240 3.409471 9 H 2.157084 1.089453 2.161577 3.421167 3.889823 10 C 3.808534 2.529291 1.502505 2.505540 3.796166 11 C 4.289024 3.787738 2.502210 1.482564 2.509779 12 H 3.408330 3.888689 3.418294 2.164692 1.088302 13 H 2.159775 3.407479 3.887933 3.413415 2.156276 14 H 4.833735 4.591745 3.431449 2.165525 2.650285 15 O 4.659477 3.530484 2.387980 2.866825 4.181907 16 O 6.442341 5.535494 4.149361 3.826501 5.059384 17 S 5.274072 4.449172 3.117310 2.765513 3.964333 18 H 4.778545 4.211036 2.935682 2.141538 3.126158 19 H 4.071845 2.686354 2.193283 3.442092 4.606425 6 7 8 9 10 6 C 0.000000 7 H 4.852826 0.000000 8 H 2.160490 5.326919 0.000000 9 H 3.407770 3.424495 2.483519 0.000000 10 C 4.300114 1.106718 4.684776 2.744922 0.000000 11 C 3.789006 2.975838 5.377523 4.661986 2.869410 12 H 2.155040 5.020215 4.305277 4.978101 4.668111 13 H 1.089320 5.924821 2.487092 4.305960 5.389315 14 H 4.039808 4.075141 5.902956 5.550219 3.945915 15 O 4.918453 2.084907 5.585694 3.840619 1.432608 16 O 6.241132 3.243510 7.494773 6.072021 3.430482 17 S 5.074014 2.973288 6.315770 5.062172 2.700179 18 H 4.341175 2.785204 5.843596 5.010748 3.092091 19 H 4.853552 1.803698 4.761488 2.453195 1.108700 11 12 13 14 15 11 C 0.000000 12 H 2.727153 0.000000 13 H 4.663956 2.479352 0.000000 14 H 1.105499 2.413385 4.726164 0.000000 15 O 2.731838 4.870039 5.968458 3.648034 0.000000 16 O 2.607757 5.285527 7.187341 3.081954 2.576487 17 S 1.842905 4.291045 6.018747 2.418262 1.682130 18 H 1.111818 3.309290 5.203431 1.754776 3.217651 19 H 3.955387 5.561079 5.923194 5.012314 1.996150 16 17 18 19 16 O 0.000000 17 S 1.463673 0.000000 18 H 2.618211 2.442599 0.000000 19 H 4.274268 3.575723 4.193967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163732 0.6910554 0.5687996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636073976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788317159098E-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 -0.000022417 0.000023270 0.000158129 2 6 0.000018176 -0.000009565 0.000095356 3 6 -0.000011406 -0.000012229 -0.000048051 4 6 -0.000000922 -0.000018737 -0.000104838 5 6 -0.000056249 0.000018544 -0.000064495 6 6 -0.000021234 0.000027167 0.000077379 7 1 0.000003938 0.000001173 -0.000013509 8 1 0.000013968 -0.000003081 0.000025556 9 1 0.000005431 -0.000005279 0.000013370 10 6 0.000019901 -0.000025142 -0.000116976 11 6 0.000018553 -0.000093494 -0.000172033 12 1 -0.000008081 0.000006718 -0.000011006 13 1 0.000000067 0.000004588 0.000010708 14 1 -0.000004654 0.000038806 -0.000023386 15 8 -0.000002286 -0.000090995 -0.000180943 16 8 -0.000246722 0.000158298 0.000245657 17 16 0.000303444 0.000007884 0.000177581 18 1 -0.000011201 -0.000023888 -0.000056444 19 1 0.000001694 -0.000004036 -0.000012055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303444 RMS 0.000087508 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073277919 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.99296 # 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 -3.225847 0.324995 -0.161595 2 6 0 -2.160183 1.207357 0.028989 3 6 0 -0.865769 0.713393 0.231347 4 6 0 -0.634608 -0.676656 0.240651 5 6 0 -1.710205 -1.556269 0.035751 6 6 0 -2.998274 -1.055785 -0.162310 7 1 0 0.717784 1.640606 1.411127 8 1 0 -4.231940 0.711370 -0.314511 9 1 0 -2.337165 2.282275 0.016671 10 6 0 0.305149 1.642363 0.384176 11 6 0 0.731199 -1.197435 0.489231 12 1 0 -1.541956 -2.631496 0.037023 13 1 0 -3.829115 -1.742971 -0.317486 14 1 0 0.834653 -2.266774 0.228257 15 8 0 1.324482 1.259956 -0.547084 16 8 0 3.156341 -0.241769 0.464649 17 16 0 2.015497 -0.270154 -0.452251 18 1 0 0.972842 -1.147973 1.573549 19 1 0 0.080423 2.686626 0.087134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396611 0.000000 3 C 2.423886 1.400163 0.000000 4 C 2.807066 2.433451 1.409169 0.000000 5 C 2.423895 2.800027 2.429546 1.404497 0.000000 6 C 1.399408 2.420909 2.798666 2.427557 1.396007 7 H 4.444830 3.221911 2.181570 2.927231 4.243442 8 H 1.088528 2.157817 3.410143 3.895590 3.409402 9 H 2.156961 1.089459 2.161592 3.421130 3.889455 10 C 3.808051 2.528488 1.502462 2.506311 3.796617 11 C 4.289473 3.788791 2.503612 1.482711 2.508956 12 H 3.408192 3.888324 3.418080 2.164750 1.088312 13 H 2.159796 3.407318 3.887976 3.413710 2.156250 14 H 4.832899 4.591115 3.431157 2.165031 2.649185 15 O 4.661356 3.532353 2.387862 2.865139 4.180926 16 O 6.437835 5.527675 4.140548 3.822381 5.059163 17 S 5.283026 4.455439 3.120315 2.769191 3.971536 18 H 4.775913 4.212967 2.940524 2.140713 3.119338 19 H 4.070698 2.685504 2.193109 3.441875 4.605556 6 7 8 9 10 6 C 0.000000 7 H 4.853382 0.000000 8 H 2.160540 5.323634 0.000000 9 H 3.407600 3.418912 2.483465 0.000000 10 C 4.300146 1.106751 4.684025 2.743422 0.000000 11 C 3.788606 2.984049 5.377945 4.663319 2.873502 12 H 2.154869 5.024485 4.305153 4.977742 4.668853 13 H 1.089312 5.925453 2.487181 4.305831 5.389337 14 H 4.038610 4.084172 5.902060 5.549688 3.947916 15 O 4.919037 2.085082 5.588279 3.843255 1.432663 16 O 6.239790 3.222688 7.490144 6.062185 3.418439 17 S 5.083226 2.967699 6.325570 5.067588 2.698634 18 H 4.334913 2.804926 5.840521 5.014640 3.105865 19 H 4.852446 1.803703 4.760192 2.452181 1.108702 11 12 13 14 15 11 C 0.000000 12 H 2.725483 0.000000 13 H 4.663138 2.479162 0.000000 14 H 1.105575 2.412025 4.724715 0.000000 15 O 2.732161 4.868372 5.969074 3.644024 0.000000 16 O 2.606764 5.288445 7.187623 3.089783 2.575750 17 S 1.842732 4.297767 6.028834 2.417432 1.681586 18 H 1.112017 3.299388 5.195077 1.755170 3.227825 19 H 3.958677 5.560310 5.921954 5.012480 1.996323 16 17 18 19 16 O 0.000000 17 S 1.463911 0.000000 18 H 2.611232 2.441631 0.000000 19 H 4.263718 3.574632 4.208324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186877 0.6905412 0.5684723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668112401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788717778424E-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 -0.000015197 0.000018101 0.000131406 2 6 0.000019484 -0.000011246 0.000078081 3 6 -0.000013334 -0.000009129 -0.000041811 4 6 0.000000034 -0.000016081 -0.000086345 5 6 -0.000050070 0.000018022 -0.000052213 6 6 -0.000012272 0.000021626 0.000066520 7 1 0.000002882 0.000001228 -0.000011575 8 1 0.000014728 -0.000003750 0.000021550 9 1 0.000005340 -0.000005305 0.000010943 10 6 0.000015357 -0.000020863 -0.000098272 11 6 0.000020417 -0.000080950 -0.000142688 12 1 -0.000007356 0.000006518 -0.000008963 13 1 0.000001302 0.000003960 0.000009300 14 1 -0.000004158 0.000042053 -0.000017916 15 8 0.000003796 -0.000076191 -0.000146504 16 8 -0.000231413 0.000128429 0.000184871 17 16 0.000260005 0.000007512 0.000170737 18 1 -0.000010969 -0.000020142 -0.000056848 19 1 0.000001424 -0.000003792 -0.000010271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260005 RMS 0.000074694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089861545 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 14.26227 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001350 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26227 2 -0.07510 -13.99296 3 -0.07506 -13.72365 4 -0.07500 -13.45435 5 -0.07494 -13.18504 6 -0.07487 -12.91573 7 -0.07479 -12.64643 8 -0.07470 -12.37712 9 -0.07460 -12.10782 10 -0.07450 -11.83851 11 -0.07439 -11.56921 12 -0.07427 -11.29990 13 -0.07414 -11.03060 14 -0.07400 -10.76130 15 -0.07385 -10.49201 16 -0.07370 -10.22271 17 -0.07353 -9.95343 18 -0.07336 -9.68415 19 -0.07318 -9.41488 20 -0.07299 -9.14561 21 -0.07278 -8.87636 22 -0.07257 -8.60712 23 -0.07234 -8.33788 24 -0.07210 -8.06866 25 -0.07184 -7.79946 26 -0.07156 -7.53029 27 -0.07126 -7.26117 28 -0.07093 -6.99213 29 -0.07056 -6.72318 30 -0.07015 -6.45431 31 -0.06967 -6.18546 32 -0.06912 -5.91657 33 -0.06846 -5.64763 34 -0.06768 -5.37868 35 -0.06675 -5.10982 36 -0.06564 -4.84123 37 -0.06428 -4.57295 38 -0.06255 -4.30469 39 -0.06032 -4.03649 40 -0.05744 -3.76839 41 -0.05370 -3.49989 42 -0.04902 -3.23094 43 -0.04351 -2.96178 44 -0.03738 -2.69254 45 -0.03094 -2.42327 46 -0.02450 -2.15398 47 -0.01838 -1.88470 48 -0.01290 -1.61541 49 -0.00832 -1.34613 50 -0.00481 -1.07687 51 -0.00239 -0.80762 52 -0.00092 -0.53839 53 -0.00020 -0.26922 54 0.00000 0.00000 55 -0.00014 0.26922 56 -0.00050 0.53844 57 -0.00098 0.80768 58 -0.00151 1.07694 59 -0.00207 1.34621 60 -0.00262 1.61548 61 -0.00315 1.88475 62 -0.00365 2.15402 63 -0.00411 2.42330 64 -0.00454 2.69258 65 -0.00494 2.96186 66 -0.00531 3.23115 67 -0.00564 3.50044 68 -0.00595 3.76973 69 -0.00623 4.03903 70 -0.00649 4.30833 71 -0.00673 4.57762 72 -0.00695 4.84692 73 -0.00715 5.11623 74 -0.00734 5.38553 75 -0.00752 5.65483 76 -0.00768 5.92414 77 -0.00784 6.19344 78 -0.00798 6.46275 79 -0.00811 6.73206 80 -0.00823 7.00136 81 -0.00835 7.27067 82 -0.00846 7.53997 83 -0.00856 7.80927 84 -0.00865 8.07857 85 -0.00874 8.34786 86 -0.00882 8.61715 87 -0.00890 8.88644 88 -0.00897 9.15572 89 -0.00904 9.42500 90 -0.00910 9.69429 91 -0.00917 9.96357 92 -0.00922 10.23285 93 -0.00928 10.50214 94 -0.00933 10.77143 95 -0.00938 11.04071 96 -0.00943 11.31000 97 -0.00948 11.57928 98 -0.00952 11.84857 99 -0.00956 12.11784 -------------------------------------------------------------------------- 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 -3.225847 0.324995 -0.161595 2 6 0 -2.160183 1.207357 0.028989 3 6 0 -0.865769 0.713393 0.231347 4 6 0 -0.634608 -0.676656 0.240651 5 6 0 -1.710205 -1.556269 0.035751 6 6 0 -2.998274 -1.055785 -0.162310 7 1 0 0.717784 1.640606 1.411127 8 1 0 -4.231940 0.711370 -0.314511 9 1 0 -2.337165 2.282275 0.016671 10 6 0 0.305149 1.642363 0.384176 11 6 0 0.731199 -1.197435 0.489231 12 1 0 -1.541956 -2.631496 0.037023 13 1 0 -3.829115 -1.742971 -0.317486 14 1 0 0.834653 -2.266774 0.228257 15 8 0 1.324482 1.259956 -0.547084 16 8 0 3.156341 -0.241769 0.464649 17 16 0 2.015497 -0.270154 -0.452251 18 1 0 0.972842 -1.147973 1.573549 19 1 0 0.080423 2.686626 0.087134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396611 0.000000 3 C 2.423886 1.400163 0.000000 4 C 2.807066 2.433451 1.409169 0.000000 5 C 2.423895 2.800027 2.429546 1.404497 0.000000 6 C 1.399408 2.420909 2.798666 2.427557 1.396007 7 H 4.444830 3.221911 2.181570 2.927231 4.243442 8 H 1.088528 2.157817 3.410143 3.895590 3.409402 9 H 2.156961 1.089459 2.161592 3.421130 3.889455 10 C 3.808051 2.528488 1.502462 2.506311 3.796617 11 C 4.289473 3.788791 2.503612 1.482711 2.508956 12 H 3.408192 3.888324 3.418080 2.164750 1.088312 13 H 2.159796 3.407318 3.887976 3.413710 2.156250 14 H 4.832899 4.591115 3.431157 2.165031 2.649185 15 O 4.661356 3.532353 2.387862 2.865139 4.180926 16 O 6.437835 5.527675 4.140548 3.822381 5.059163 17 S 5.283026 4.455439 3.120315 2.769191 3.971536 18 H 4.775913 4.212967 2.940524 2.140713 3.119338 19 H 4.070698 2.685504 2.193109 3.441875 4.605556 6 7 8 9 10 6 C 0.000000 7 H 4.853382 0.000000 8 H 2.160540 5.323634 0.000000 9 H 3.407600 3.418912 2.483465 0.000000 10 C 4.300146 1.106751 4.684025 2.743422 0.000000 11 C 3.788606 2.984049 5.377945 4.663319 2.873502 12 H 2.154869 5.024485 4.305153 4.977742 4.668853 13 H 1.089312 5.925453 2.487181 4.305831 5.389337 14 H 4.038610 4.084172 5.902060 5.549688 3.947916 15 O 4.919037 2.085082 5.588279 3.843255 1.432663 16 O 6.239790 3.222688 7.490144 6.062185 3.418439 17 S 5.083226 2.967699 6.325570 5.067588 2.698634 18 H 4.334913 2.804926 5.840521 5.014640 3.105865 19 H 4.852446 1.803703 4.760192 2.452181 1.108702 11 12 13 14 15 11 C 0.000000 12 H 2.725483 0.000000 13 H 4.663138 2.479162 0.000000 14 H 1.105575 2.412025 4.724715 0.000000 15 O 2.732161 4.868372 5.969074 3.644024 0.000000 16 O 2.606764 5.288445 7.187623 3.089783 2.575750 17 S 1.842732 4.297767 6.028834 2.417432 1.681586 18 H 1.112017 3.299388 5.195077 1.755170 3.227825 19 H 3.958677 5.560310 5.921954 5.012480 1.996323 16 17 18 19 16 O 0.000000 17 S 1.463911 0.000000 18 H 2.611232 2.441631 0.000000 19 H 4.263718 3.574632 4.208324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186877 0.6905412 0.5684723 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167082 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907010 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206678 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110840 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848979 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.018033 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846068 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810690 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562140 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699624 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779399 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792089 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845718 Mulliken charges: 1 1 C -0.167082 2 C -0.123439 3 C -0.102340 4 C 0.092990 5 C -0.206678 6 C -0.110840 7 H 0.136403 8 H 0.151021 9 H 0.149115 10 C -0.018033 11 C -0.611403 12 H 0.153932 13 H 0.146014 14 H 0.189310 15 O -0.562140 16 O -0.699624 17 S 1.220601 18 H 0.207911 19 H 0.154282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016060 2 C 0.025676 3 C -0.102340 4 C 0.092990 5 C -0.052747 6 C 0.035174 10 C 0.272652 11 C -0.214182 15 O -0.562140 16 O -0.699624 17 S 1.220601 APT charges: 1 1 C -0.167082 2 C -0.123439 3 C -0.102340 4 C 0.092990 5 C -0.206678 6 C -0.110840 7 H 0.136403 8 H 0.151021 9 H 0.149115 10 C -0.018033 11 C -0.611403 12 H 0.153932 13 H 0.146014 14 H 0.189310 15 O -0.562140 16 O -0.699624 17 S 1.220601 18 H 0.207911 19 H 0.154282 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016060 2 C 0.025676 3 C -0.102340 4 C 0.092990 5 C -0.052747 6 C 0.035174 10 C 0.272652 11 C -0.214182 15 O -0.562140 16 O -0.699624 17 S 1.220601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0449 Y= -0.9985 Z= -0.6143 Tot= 4.2114 N-N= 3.410668112401D+02 E-N=-6.103378784035D+02 KE=-3.436847823822D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.393 -5.619 95.101 11.355 -2.420 30.589 This type of calculation cannot be archived. EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 13 minutes 4.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 14 11:53:24 2017.