Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043957/Gau-21059.inp" -scrdir="/home/scan-user-1/run/10043957/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21060. 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 20-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1254522.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=25,calcall) pm6 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=25,44=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=25,44=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=25,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.85274 0.72399 0.44665 C -1.80156 1.41367 -0.05847 C -0.656 0.73012 -0.64517 C -0.65608 -0.72976 -0.64559 C -1.80163 -1.4135 -0.0591 C -2.85277 -0.724 0.44634 H -3.7195 1.23174 0.86857 H -1.7838 2.50341 -0.05839 H -1.78386 -2.50325 -0.0594 H -3.71951 -1.2319 0.86811 C 0.48507 -1.41299 -0.99137 C 0.48527 1.41347 -0.99041 S 1.81071 -0.00016 0.37051 H 0.60168 2.46576 -0.75757 H 1.17768 1.09275 -1.76298 H 1.17759 -1.09182 -1.76365 H 0.60142 -2.46543 -0.75922 O 3.12569 0.00058 -0.18039 O 1.42175 -0.00117 1.74029 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 = 25 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852744 0.723988 0.446653 2 6 0 -1.801563 1.413665 -0.058473 3 6 0 -0.656003 0.730118 -0.645173 4 6 0 -0.656078 -0.729755 -0.645594 5 6 0 -1.801626 -1.413497 -0.059096 6 6 0 -2.852770 -0.723995 0.446343 7 1 0 -3.719498 1.231743 0.868565 8 1 0 -1.783797 2.503412 -0.058389 9 1 0 -1.783858 -2.503245 -0.059397 10 1 0 -3.719508 -1.231897 0.868111 11 6 0 0.485069 -1.412992 -0.991366 12 6 0 0.485269 1.413467 -0.990410 13 16 0 1.810712 -0.000159 0.370505 14 1 0 0.601679 2.465760 -0.757572 15 1 0 1.177676 1.092749 -1.762979 16 1 0 1.177585 -1.091822 -1.763652 17 1 0 0.601417 -2.465425 -0.759215 18 8 0 3.125695 0.000582 -0.180393 19 8 0 1.421753 -0.001173 1.740286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354913 0.000000 3 C 2.453119 1.457313 0.000000 4 C 2.851616 2.500219 1.459873 0.000000 5 C 2.435051 2.827162 2.500205 1.457314 0.000000 6 C 1.447983 2.435049 2.851603 2.453124 1.354912 7 H 1.089535 2.137983 3.453698 3.940139 3.396481 8 H 2.136367 1.089892 2.181927 3.474180 3.916950 9 H 3.437097 3.916950 3.474166 2.181921 1.089893 10 H 2.180457 3.396479 3.940126 3.453701 2.137981 11 C 4.216109 3.753527 2.452512 1.374259 2.469433 12 C 3.699035 2.469435 1.374284 2.452544 3.753526 13 S 4.719959 3.902749 2.765789 2.765831 3.902700 14 H 4.051786 2.714998 2.146358 3.435958 4.616533 15 H 4.611154 3.447346 2.177928 2.816509 4.249791 16 H 4.942283 4.249756 2.816470 2.177950 3.447417 17 H 4.853628 4.616567 3.435929 2.146335 2.715020 18 O 6.054605 5.127333 3.879366 3.879641 5.127653 19 O 4.524452 3.953108 3.246886 3.246635 3.952544 6 7 8 9 10 6 C 0.000000 7 H 2.180459 0.000000 8 H 3.437094 2.494659 0.000000 9 H 2.136370 4.307894 5.006657 0.000000 10 H 1.089535 2.463640 4.307890 2.494662 0.000000 11 C 3.699040 5.303994 4.621301 2.684259 4.600969 12 C 4.216101 4.600965 2.684270 4.621294 5.303980 13 S 4.719932 5.687607 4.401399 4.401271 5.687541 14 H 4.853573 4.779089 2.486116 5.556010 5.915080 15 H 4.942283 5.561174 3.696744 4.960247 6.025697 16 H 4.611197 6.025690 4.960183 3.696856 5.561233 17 H 4.051834 5.915152 5.556055 2.486104 4.779139 18 O 6.054738 7.033686 5.512001 5.512486 7.033859 19 O 4.524191 5.358399 4.447890 4.446928 5.357979 11 12 13 14 15 11 C 0.000000 12 C 2.826459 0.000000 13 S 2.368147 2.367958 0.000000 14 H 3.887541 1.084014 2.969019 0.000000 15 H 2.711794 1.085887 2.479302 1.796601 0.000000 16 H 1.085889 2.711767 2.479356 3.741691 2.184571 17 H 1.083995 3.887511 2.969208 4.931185 3.741687 18 O 3.103027 3.102293 1.425717 3.575038 2.737186 19 O 3.214426 3.214795 1.423935 3.605215 3.678193 16 17 18 19 16 H 0.000000 17 H 1.796566 0.000000 18 O 2.737734 3.576060 0.000000 19 O 3.677868 3.604580 2.567573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0051822 0.7011429 0.6546629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7122296109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174656500E-02 A.U. after 22 cycles NFock= 21 Conv=0.43D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=7.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=7.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.93D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41522 -0.39891 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125503 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172185 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948805 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948764 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172165 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125515 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412621 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412610 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659691 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834113 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824289 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824303 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834115 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672859 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643890 Mulliken charges: 1 1 C -0.125503 2 C -0.172185 3 C 0.051195 4 C 0.051236 5 C -0.172165 6 C -0.125515 7 H 0.150227 8 H 0.155486 9 H 0.155488 10 H 0.150229 11 C -0.412621 12 C -0.412610 13 S 1.340309 14 H 0.165887 15 H 0.175711 16 H 0.175697 17 H 0.165885 18 O -0.672859 19 O -0.643890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024724 2 C -0.016699 3 C 0.051195 4 C 0.051236 5 C -0.016677 6 C 0.024714 11 C -0.071039 12 C -0.071012 13 S 1.340309 18 O -0.672859 19 O -0.643890 APT charges: 1 1 C -0.125503 2 C -0.172185 3 C 0.051195 4 C 0.051236 5 C -0.172165 6 C -0.125515 7 H 0.150227 8 H 0.155486 9 H 0.155488 10 H 0.150229 11 C -0.412621 12 C -0.412610 13 S 1.340309 14 H 0.165887 15 H 0.175711 16 H 0.175697 17 H 0.165885 18 O -0.672859 19 O -0.643890 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024724 2 C -0.016699 3 C 0.051195 4 C 0.051236 5 C -0.016677 6 C 0.024714 11 C -0.071039 12 C -0.071012 13 S 1.340309 18 O -0.672859 19 O -0.643890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2225 Y= 0.0008 Z= -1.9529 Tot= 3.7681 N-N= 3.377122296109D+02 E-N=-6.035233740383D+02 KE=-3.434123938168D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.059 0.017 83.329 -27.285 -0.006 56.607 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001249 0.000007544 -0.000008982 2 6 -0.000006005 -0.000004135 0.000000964 3 6 0.000006856 0.000000140 0.000008361 4 6 0.000004238 0.000016497 0.000011420 5 6 -0.000008177 0.000000352 -0.000002759 6 6 0.000004702 -0.000007609 -0.000001533 7 1 0.000002340 0.000000434 0.000002546 8 1 -0.000000335 -0.000000376 0.000000061 9 1 -0.000002484 0.000000223 -0.000002362 10 1 0.000001839 -0.000000661 0.000001524 11 6 0.000001910 -0.000003710 -0.000013634 12 6 -0.000025869 0.000000985 -0.000009573 13 16 0.000019034 -0.000002036 0.000017404 14 1 0.000001398 -0.000004501 -0.000000933 15 1 0.000005001 0.000000825 0.000000087 16 1 -0.000003113 0.000000365 -0.000001701 17 1 0.000000525 -0.000004523 0.000001954 18 8 -0.000000992 -0.000004815 -0.000000892 19 8 -0.000002116 0.000005001 -0.000001953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025869 RMS 0.000006878 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 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896682 0.722810 0.426239 2 6 0 -1.843893 1.412994 -0.079951 3 6 0 -0.701684 0.727327 -0.663394 4 6 0 -0.701758 -0.726950 -0.663814 5 6 0 -1.843956 -1.412811 -0.080574 6 6 0 -2.896708 -0.722802 0.425930 7 1 0 -3.762590 1.232157 0.847895 8 1 0 -1.826403 2.502609 -0.079717 9 1 0 -1.826466 -2.502427 -0.080726 10 1 0 -3.762600 -1.232296 0.847440 11 6 0 0.453842 -1.404299 -0.998855 12 6 0 0.454041 1.404780 -0.997901 13 16 0 1.758925 -0.000148 0.341485 14 1 0 0.572345 2.455427 -0.757776 15 1 0 1.125891 1.095727 -1.794071 16 1 0 1.125802 -1.094772 -1.794749 17 1 0 0.572089 -2.455089 -0.759413 18 8 0 3.080150 0.000585 -0.198809 19 8 0 1.379262 -0.001160 1.716098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356815 0.000000 3 C 2.450579 1.454369 0.000000 4 C 2.847405 2.494941 1.454277 0.000000 5 C 2.434331 2.825805 2.494926 1.454370 0.000000 6 C 1.445612 2.434329 2.847390 2.450585 1.356814 7 H 1.089507 2.138924 3.450796 3.935996 3.396920 8 H 2.137562 1.089755 2.181123 3.469301 3.915459 9 H 3.435772 3.915459 3.469286 2.181118 1.089756 10 H 2.179373 3.396918 3.935982 3.450800 2.138923 11 C 4.216812 3.749815 2.447775 1.380748 2.474509 12 C 3.704133 2.474511 1.380774 2.447807 3.749813 13 S 4.712169 3.892927 2.755649 2.755690 3.892879 14 H 4.054381 2.717411 2.149043 3.429240 4.610897 15 H 4.609766 3.443615 2.180408 2.817788 4.248391 16 H 4.941334 4.248355 2.817750 2.180432 3.443692 17 H 4.851514 4.610933 3.429211 2.149020 2.717433 18 O 6.052670 5.123986 3.878951 3.879222 5.124304 19 O 4.524552 3.951501 3.243920 3.243670 3.950940 6 7 8 9 10 6 C 0.000000 7 H 2.179374 0.000000 8 H 3.435768 2.494660 0.000000 9 H 2.137565 4.307903 5.005035 0.000000 10 H 1.089507 2.464454 4.307899 2.494663 0.000000 11 C 3.704138 5.304686 4.616088 2.692332 4.606168 12 C 4.216802 4.606163 2.692344 4.616079 5.304669 13 S 4.712142 5.679979 4.392697 4.392572 5.679914 14 H 4.851456 4.781865 2.493188 5.549144 5.913355 15 H 4.941331 5.558403 3.692475 4.959704 6.024501 16 H 4.609812 6.024496 4.959638 3.692594 5.558467 17 H 4.054430 5.913431 5.549191 2.493175 4.781917 18 O 6.052802 7.031035 5.508954 5.509436 7.031206 19 O 4.524293 5.358497 4.446358 4.445403 5.358079 11 12 13 14 15 11 C 0.000000 12 C 2.809079 0.000000 13 S 2.339101 2.338910 0.000000 14 H 3.869062 1.084211 2.940441 0.000000 15 H 2.708163 1.086638 2.482393 1.796970 0.000000 16 H 1.086639 2.708134 2.482447 3.739725 2.190500 17 H 1.084193 3.869031 2.940628 4.910516 3.739720 18 O 3.084034 3.083303 1.427429 3.553558 2.750150 19 O 3.193145 3.193508 1.426081 3.578546 3.686278 16 17 18 19 16 H 0.000000 17 H 1.796936 0.000000 18 O 2.750692 3.554572 0.000000 19 O 3.685957 3.577912 2.561229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0206387 0.7029968 0.6561159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0031830212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.082130 0.000014 -0.037858 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370096279283E-02 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.63D-08 Max=7.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229738 -0.000519345 -0.000011952 2 6 0.000516773 -0.000143406 -0.000491834 3 6 -0.001040617 -0.000971962 0.000646027 4 6 -0.001042906 0.000988182 0.000649725 5 6 0.000514598 0.000139762 -0.000495549 6 6 -0.000226235 0.000519273 -0.000004305 7 1 0.000017297 0.000005063 -0.000001942 8 1 0.000017898 -0.000017006 -0.000015447 9 1 0.000015727 0.000016858 -0.000017901 10 1 0.000016786 -0.000005294 -0.000002987 11 6 0.003554312 0.001998092 0.002759626 12 6 0.003526133 -0.002002952 0.002763303 13 16 -0.005005700 0.000000010 -0.005374892 14 1 0.000222553 -0.000207214 0.000293312 15 1 -0.000358203 0.000213006 -0.000127598 16 1 -0.000366300 -0.000211619 -0.000129654 17 1 0.000221786 0.000198048 0.000296327 18 8 -0.000667365 -0.000006126 0.000505923 19 8 0.000313200 0.000006630 -0.001240179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005374892 RMS 0.001401649 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 = 0.000004813 at pt 43 Maximum DWI gradient std dev = 0.055259662 at pt 41 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897303 0.721194 0.426062 2 6 0 -1.842438 1.412238 -0.081659 3 6 0 -0.704649 0.724008 -0.661114 4 6 0 -0.704707 -0.723618 -0.661526 5 6 0 -1.842499 -1.412054 -0.082303 6 6 0 -2.897319 -0.721191 0.425760 7 1 0 -3.761911 1.232606 0.847765 8 1 0 -1.825440 2.501687 -0.080678 9 1 0 -1.825533 -2.501504 -0.081772 10 1 0 -3.761919 -1.232756 0.847294 11 6 0 0.466974 -1.395457 -0.986648 12 6 0 0.467135 1.395937 -0.985707 13 16 0 1.750990 -0.000152 0.332959 14 1 0 0.584235 2.445840 -0.741132 15 1 0 1.115094 1.101164 -1.807111 16 1 0 1.114934 -1.100186 -1.807867 17 1 0 0.584007 -2.445516 -0.742723 18 8 0 3.078150 0.000562 -0.197208 19 8 0 1.380283 -0.001136 1.712336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359435 0.000000 3 C 2.447385 1.450515 0.000000 4 C 2.842148 2.488485 1.447627 0.000000 5 C 2.433473 2.824292 2.488471 1.450521 0.000000 6 C 1.442384 2.433468 2.842129 2.447395 1.359436 7 H 1.089460 2.140204 3.447063 3.930809 3.397557 8 H 2.139119 1.089582 2.180189 3.463527 3.913779 9 H 3.434002 3.913779 3.463517 2.180193 1.089582 10 H 2.177824 3.397551 3.930792 3.447071 2.140204 11 C 4.218331 3.746404 2.443523 1.389212 2.480279 12 C 3.710500 2.480261 1.389218 2.443527 3.746380 13 S 4.704853 3.883230 2.746407 2.746426 3.883178 14 H 4.056828 2.718820 2.152285 3.422452 4.605045 15 H 4.607686 3.438161 2.183350 2.820261 4.247185 16 H 4.940234 4.247131 2.820214 2.183345 3.438203 17 H 4.849085 4.605096 3.422452 2.152280 2.718847 18 O 6.050935 5.120387 3.879194 3.879438 5.120691 19 O 4.524821 3.949933 3.241302 3.241047 3.949397 6 7 8 9 10 6 C 0.000000 7 H 2.177826 0.000000 8 H 3.433998 2.494493 0.000000 9 H 2.139119 4.307804 5.003191 0.000000 10 H 1.089460 2.465362 4.307801 2.494489 0.000000 11 C 3.710526 5.306152 4.611255 2.701431 4.612305 12 C 4.218296 4.612280 2.701419 4.611233 5.306111 13 S 4.704815 5.672459 4.384193 4.384095 5.672391 14 H 4.849014 4.783881 2.499171 5.542378 5.911364 15 H 4.940258 5.554352 3.686296 4.960171 6.023147 16 H 4.607700 6.023115 4.960088 3.686386 5.554381 17 H 4.056880 5.911449 5.542432 2.499175 4.783933 18 O 6.051053 7.028252 5.505851 5.506339 7.028414 19 O 4.524559 5.358336 4.444737 4.443863 5.357931 11 12 13 14 15 11 C 0.000000 12 C 2.791394 0.000000 13 S 2.310181 2.310027 0.000000 14 H 3.850921 1.084355 2.915110 0.000000 15 H 2.706720 1.086944 2.489410 1.796184 0.000000 16 H 1.086939 2.706699 2.489535 3.740838 2.201350 17 H 1.084352 3.850904 2.915261 4.891356 3.740844 18 O 3.064363 3.063690 1.429136 3.534805 2.767075 19 O 3.172188 3.172552 1.428322 3.555403 3.697553 16 17 18 19 16 H 0.000000 17 H 1.796198 0.000000 18 O 2.767687 3.535765 0.000000 19 O 3.697317 3.554766 2.555212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359242 0.7047034 0.6575271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2778359833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263807992735E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485190 -0.001128948 -0.000036455 2 6 0.001054275 -0.000384604 -0.001118498 3 6 -0.002106949 -0.001974600 0.001449556 4 6 -0.002105565 0.001975450 0.001451453 5 6 0.001055002 0.000385178 -0.001121805 6 6 -0.000484025 0.001127851 -0.000036573 7 1 0.000035906 0.000017457 -0.000003926 8 1 0.000045651 -0.000042629 -0.000039290 9 1 0.000045515 0.000042641 -0.000040060 10 1 0.000036002 -0.000017665 -0.000004112 11 6 0.007995077 0.004957731 0.006696430 12 6 0.007988391 -0.004959689 0.006694036 13 16 -0.011899293 0.000001523 -0.012755722 14 1 0.000535896 -0.000453308 0.000724895 15 1 -0.000712860 0.000392196 -0.000447160 16 1 -0.000714079 -0.000392102 -0.000446533 17 1 0.000536510 0.000453170 0.000725313 18 8 -0.001566883 -0.000007606 0.001175173 19 8 0.000746620 0.000007952 -0.002866721 ------------------------------------------------------------------- Cartesian Forces: Max 0.012755722 RMS 0.003287901 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 = 0.000005570 at pt 69 Maximum DWI gradient std dev = 0.025499872 at pt 21 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898065 0.719315 0.425955 2 6 0 -1.840795 1.411507 -0.083561 3 6 0 -0.708053 0.720648 -0.658618 4 6 0 -0.708109 -0.720257 -0.659026 5 6 0 -1.840855 -1.411322 -0.084210 6 6 0 -2.898079 -0.719313 0.425653 7 1 0 -3.761157 1.233069 0.847773 8 1 0 -1.824497 2.500778 -0.081461 9 1 0 -1.824593 -2.500594 -0.082568 10 1 0 -3.761163 -1.233223 0.847299 11 6 0 0.480519 -1.386694 -0.974679 12 6 0 0.480673 1.387169 -0.973744 13 16 0 1.743227 -0.000150 0.324634 14 1 0 0.595126 2.436804 -0.726047 15 1 0 1.103014 1.107946 -1.820379 16 1 0 1.102849 -1.106956 -1.821143 17 1 0 0.594907 -2.436485 -0.727629 18 8 0 3.076111 0.000554 -0.195699 19 8 0 1.381239 -0.001127 1.708653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362555 0.000000 3 C 2.443860 1.446058 0.000000 4 C 2.836452 2.481644 1.440905 0.000000 5 C 2.432606 2.822829 2.481629 1.446063 0.000000 6 C 1.438628 2.432600 2.836432 2.443870 1.362556 7 H 1.089404 2.141731 3.442852 3.925179 3.398375 8 H 2.140941 1.089395 2.179088 3.457597 3.912135 9 H 3.432019 3.912135 3.457585 2.179092 1.089396 10 H 2.175977 3.398369 3.925160 3.442861 2.141730 11 C 4.220412 3.743330 2.439977 1.398789 2.486428 12 C 3.717668 2.486409 1.398793 2.439979 3.743303 13 S 4.697817 3.873580 2.737719 2.737734 3.873527 14 H 4.059465 2.719877 2.155925 3.416131 4.599351 15 H 4.604963 3.431428 2.186241 2.823337 4.245864 16 H 4.938829 4.245808 2.823290 2.186234 3.431468 17 H 4.846719 4.599403 3.416131 2.155921 2.719906 18 O 6.049285 5.116574 3.879784 3.880020 5.116872 19 O 4.525129 3.948300 3.238838 3.238584 3.947771 6 7 8 9 10 6 C 0.000000 7 H 2.175979 0.000000 8 H 3.432016 2.494236 0.000000 9 H 2.140940 4.307674 5.001373 0.000000 10 H 1.089404 2.466292 4.307672 2.494231 0.000000 11 C 3.717695 5.308136 4.606884 2.711121 4.618986 12 C 4.220373 4.618959 2.711107 4.606859 5.308090 13 S 4.697779 5.665046 4.375867 4.375771 5.664977 14 H 4.846645 4.785716 2.504827 5.535974 5.909464 15 H 4.938854 5.549310 3.678877 4.961091 6.021444 16 H 4.604974 6.021410 4.961007 3.678965 5.549337 17 H 4.059519 5.909552 5.536029 2.504834 4.785769 18 O 6.049399 7.025394 5.502739 5.503220 7.025551 19 O 4.524869 5.358040 4.443060 4.442203 5.357639 11 12 13 14 15 11 C 0.000000 12 C 2.773863 0.000000 13 S 2.281480 2.281334 0.000000 14 H 3.833287 1.084521 2.891507 0.000000 15 H 2.706646 1.087229 2.497766 1.794820 0.000000 16 H 1.087221 2.706631 2.497891 3.743695 2.214902 17 H 1.084518 3.833269 2.891647 4.873289 3.743696 18 O 3.044398 3.043741 1.430848 3.517367 2.785501 19 O 3.151407 3.151768 1.430575 3.534013 3.709653 16 17 18 19 16 H 0.000000 17 H 1.794833 0.000000 18 O 2.786109 3.518306 0.000000 19 O 3.709423 3.533377 2.549343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510476 0.7063368 0.6588918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5422187380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.613261671504E-03 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.85D-09 Max=3.23D-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 -0.000843512 -0.001954245 -0.000063517 2 6 0.001725810 -0.000670245 -0.001962493 3 6 -0.003433040 -0.003027516 0.002538925 4 6 -0.003430967 0.003027348 0.002541210 5 6 0.001726468 0.000671073 -0.001965424 6 6 -0.000842668 0.001953111 -0.000063702 7 1 0.000066356 0.000035965 0.000006966 8 1 0.000077463 -0.000073114 -0.000057508 9 1 0.000077380 0.000073135 -0.000058185 10 1 0.000066430 -0.000036185 0.000006734 11 6 0.013389200 0.008520559 0.011340011 12 6 0.013383556 -0.008525596 0.011335329 13 16 -0.019835062 0.000004725 -0.021284871 14 1 0.000858771 -0.000735415 0.001164298 15 1 -0.001153063 0.000664314 -0.000857591 16 1 -0.001153217 -0.000663429 -0.000858180 17 1 0.000859457 0.000734972 0.001164920 18 8 -0.002716420 -0.000009415 0.001876405 19 8 0.001177060 0.000009958 -0.004803327 ------------------------------------------------------------------- Cartesian Forces: Max 0.021284871 RMS 0.005511306 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 = 0.000003326 at pt 70 Maximum DWI gradient std dev = 0.010996787 at pt 15 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898932 0.717274 0.425876 2 6 0 -1.839051 1.410811 -0.085615 3 6 0 -0.711588 0.717540 -0.655923 4 6 0 -0.711642 -0.717150 -0.656329 5 6 0 -1.839111 -1.410624 -0.086266 6 6 0 -2.898946 -0.717273 0.425574 7 1 0 -3.760320 1.233565 0.847928 8 1 0 -1.823596 2.499904 -0.082108 9 1 0 -1.823692 -2.499720 -0.083222 10 1 0 -3.760326 -1.233721 0.847451 11 6 0 0.494281 -1.377893 -0.962815 12 6 0 0.494429 1.378363 -0.961884 13 16 0 1.735574 -0.000148 0.316412 14 1 0 0.605454 2.428055 -0.711944 15 1 0 1.090205 1.115672 -1.833099 16 1 0 1.090040 -1.114670 -1.833871 17 1 0 0.605243 -2.427742 -0.713519 18 8 0 3.073975 0.000547 -0.194290 19 8 0 1.382110 -0.001120 1.704927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366003 0.000000 3 C 2.440238 1.441196 0.000000 4 C 2.830721 2.474870 1.434691 0.000000 5 C 2.431761 2.821435 2.474854 1.441202 0.000000 6 C 1.434548 2.431755 2.830700 2.440248 1.366004 7 H 1.089345 2.143406 3.438402 3.919504 3.399338 8 H 2.142934 1.089208 2.177761 3.451899 3.910561 9 H 3.429923 3.910561 3.451887 2.177765 1.089209 10 H 2.173961 3.399332 3.919484 3.438411 2.143406 11 C 4.222805 3.740426 2.437036 1.408817 2.492814 12 C 3.725294 2.492795 1.408821 2.437036 3.740396 13 S 4.690984 3.863984 2.729307 2.729320 3.863931 14 H 4.062281 2.720787 2.159537 3.410301 4.593782 15 H 4.601620 3.423646 2.188770 2.826779 4.244348 16 H 4.937041 4.244293 2.826733 2.188763 3.423687 17 H 4.844440 4.593835 3.410302 2.159533 2.720816 18 O 6.047638 5.112580 3.880422 3.880653 5.112874 19 O 4.525416 3.946577 3.236303 3.236052 3.946053 6 7 8 9 10 6 C 0.000000 7 H 2.173963 0.000000 8 H 3.429920 2.493889 0.000000 9 H 2.142933 4.307549 4.999624 0.000000 10 H 1.089345 2.467286 4.307546 2.493884 0.000000 11 C 3.725323 5.310379 4.602771 2.721245 4.625962 12 C 4.222762 4.625934 2.721231 4.602744 5.310330 13 S 4.690945 5.657685 4.367696 4.367601 5.657616 14 H 4.844364 4.787482 2.510406 5.529829 5.907652 15 H 4.937066 5.543410 3.670464 4.962250 6.019356 16 H 4.601633 6.019322 4.962166 3.670554 5.543438 17 H 4.062337 5.907743 5.529885 2.510415 4.787536 18 O 6.047750 7.022402 5.499597 5.500073 7.022557 19 O 4.525159 5.357563 4.441302 4.440455 5.357165 11 12 13 14 15 11 C 0.000000 12 C 2.756256 0.000000 13 S 2.252867 2.252726 0.000000 14 H 3.815827 1.084735 2.868947 0.000000 15 H 2.707469 1.087646 2.506383 1.792853 0.000000 16 H 1.087637 2.707458 2.506509 3.747592 2.230342 17 H 1.084732 3.815809 2.869079 4.855797 3.747590 18 O 3.024161 3.023513 1.432527 3.500622 2.804379 19 O 3.130589 3.130947 1.432799 3.513595 3.721567 16 17 18 19 16 H 0.000000 17 H 1.792867 0.000000 18 O 2.804983 3.501545 0.000000 19 O 3.721342 3.512961 2.543508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0661696 0.7079414 0.6602272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8039851677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245987909091E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.57D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-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 -0.001250610 -0.002830522 -0.000105032 2 6 0.002406145 -0.000907233 -0.002884330 3 6 -0.004654234 -0.003723217 0.003772161 4 6 -0.004652003 0.003722392 0.003775010 5 6 0.002406786 0.000908420 -0.002887090 6 6 -0.001249875 0.002829394 -0.000104947 7 1 0.000100846 0.000058165 0.000024774 8 1 0.000104237 -0.000098828 -0.000068563 9 1 0.000104141 0.000098847 -0.000069240 10 1 0.000100891 -0.000058391 0.000024481 11 6 0.018851029 0.012186223 0.016052796 12 6 0.018844373 -0.012194317 0.016046635 13 16 -0.027722050 0.000007714 -0.029872417 14 1 0.001174547 -0.001012027 0.001577621 15 1 -0.001600441 0.000976681 -0.001202399 16 1 -0.001600615 -0.000975481 -0.001203309 17 1 0.001175315 0.001011327 0.001578371 18 8 -0.004038355 -0.000011231 0.002481152 19 8 0.001499872 0.000012085 -0.006935672 ------------------------------------------------------------------- Cartesian Forces: Max 0.029872417 RMS 0.007751510 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 = 0.000002979 at pt 13 Maximum DWI gradient std dev = 0.007491755 at pt 12 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899863 0.715177 0.425784 2 6 0 -1.837295 1.410168 -0.087765 3 6 0 -0.714969 0.714905 -0.653068 4 6 0 -0.715022 -0.714516 -0.653472 5 6 0 -1.837354 -1.409981 -0.088417 6 6 0 -2.899876 -0.715177 0.425482 7 1 0 -3.759421 1.234105 0.848189 8 1 0 -1.822754 2.499091 -0.082657 9 1 0 -1.822851 -2.498907 -0.083776 10 1 0 -3.759427 -1.234263 0.847709 11 6 0 0.508078 -1.368954 -0.950913 12 6 0 0.508221 1.369417 -0.949987 13 16 0 1.727961 -0.000146 0.308188 14 1 0 0.615639 2.419371 -0.698270 15 1 0 1.077168 1.123987 -1.844640 16 1 0 1.077001 -1.122974 -1.845420 17 1 0 0.615434 -2.419064 -0.699839 18 8 0 3.071690 0.000541 -0.192972 19 8 0 1.382886 -0.001114 1.701041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369597 0.000000 3 C 2.436736 1.436166 0.000000 4 C 2.825304 2.468562 1.429420 0.000000 5 C 2.430971 2.820148 2.468545 1.436171 0.000000 6 C 1.430353 2.430965 2.825282 2.436746 1.369598 7 H 1.089290 2.145128 3.433952 3.914138 3.400406 8 H 2.145000 1.089032 2.176207 3.446762 3.909103 9 H 3.427818 3.909103 3.446749 2.176210 1.089033 10 H 2.171908 3.400399 3.914117 3.433960 2.145128 11 C 4.225275 3.737554 2.434548 1.418708 2.499326 12 C 3.733070 2.499306 1.418711 2.434547 3.737523 13 S 4.684258 3.854454 2.720885 2.720896 3.854400 14 H 4.065283 2.721781 2.162815 3.404983 4.588358 15 H 4.597687 3.415056 2.190651 2.830357 4.242611 16 H 4.934837 4.242556 2.830311 2.190645 3.415098 17 H 4.842294 4.588413 3.404985 2.162810 2.721811 18 O 6.045908 5.108448 3.880823 3.881050 5.108739 19 O 4.525626 3.944757 3.233497 3.233247 3.944238 6 7 8 9 10 6 C 0.000000 7 H 2.171911 0.000000 8 H 3.427814 2.493460 0.000000 9 H 2.144999 4.307463 4.997998 0.000000 10 H 1.089290 2.468368 4.307460 2.493454 0.000000 11 C 3.733100 5.312648 4.598741 2.731657 4.633010 12 C 4.225231 4.632981 2.731642 4.598712 5.312596 13 S 4.684219 5.650340 4.359647 4.359554 5.650270 14 H 4.842216 4.789315 2.516167 5.523884 5.905954 15 H 4.934862 5.536791 3.661291 4.963478 6.016871 16 H 4.597700 6.016837 4.963393 3.661383 5.536819 17 H 4.065340 5.906047 5.523941 2.516176 4.789370 18 O 6.046018 7.019243 5.496408 5.496880 7.019395 19 O 4.525372 5.356906 4.439452 4.438614 5.356511 11 12 13 14 15 11 C 0.000000 12 C 2.738371 0.000000 13 S 2.224204 2.224067 0.000000 14 H 3.798263 1.085036 2.846802 0.000000 15 H 2.708757 1.088275 2.514334 1.790306 0.000000 16 H 1.088265 2.708750 2.514461 3.751935 2.246961 17 H 1.085033 3.798245 2.846928 4.838436 3.751930 18 O 3.003681 3.003043 1.434144 3.484000 2.822810 19 O 3.109524 3.109878 1.434963 3.493438 3.732448 16 17 18 19 16 H 0.000000 17 H 1.790321 0.000000 18 O 2.823411 3.484910 0.000000 19 O 3.732227 3.492806 2.537587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0814471 0.7095597 0.6615496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0699456317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650784503188E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.82D-08 Max=8.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001614392 -0.003529604 -0.000191348 2 6 0.002922021 -0.001032853 -0.003701287 3 6 -0.005338530 -0.003810981 0.004953439 4 6 -0.005336205 0.003809507 0.004956499 5 6 0.002922670 0.001034382 -0.003703965 6 6 -0.001613725 0.003528518 -0.000191024 7 1 0.000132470 0.000080974 0.000043287 8 1 0.000119028 -0.000112695 -0.000074125 9 1 0.000118915 0.000112716 -0.000074822 10 1 0.000132489 -0.000081208 0.000042942 11 6 0.023426954 0.015498749 0.020255234 12 6 0.023419002 -0.015509323 0.020247561 13 16 -0.034563747 0.000010182 -0.037518530 14 1 0.001469783 -0.001259811 0.001946007 15 1 -0.001950570 0.001255574 -0.001364104 16 1 -0.001950829 -0.001254236 -0.001365282 17 1 0.001470637 0.001258903 0.001946867 18 8 -0.005415182 -0.000012904 0.002904975 19 8 0.001649210 0.000014112 -0.009112323 ------------------------------------------------------------------- Cartesian Forces: Max 0.037518530 RMS 0.009702312 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 = 0.000005112 at pt 27 Maximum DWI gradient std dev = 0.005920890 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22130 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900819 0.713113 0.425646 2 6 0 -1.835599 1.409598 -0.089960 3 6 0 -0.717988 0.712828 -0.650075 4 6 0 -0.718040 -0.712440 -0.650477 5 6 0 -1.835658 -1.409410 -0.090613 6 6 0 -2.900832 -0.713113 0.425345 7 1 0 -3.758485 1.234694 0.848514 8 1 0 -1.821996 2.498365 -0.083143 9 1 0 -1.822094 -2.498181 -0.084267 10 1 0 -3.758490 -1.234853 0.848033 11 6 0 0.521770 -1.359825 -0.938884 12 6 0 0.521909 1.360283 -0.937961 13 16 0 1.720344 -0.000144 0.299886 14 1 0 0.625977 2.410606 -0.684616 15 1 0 1.064355 1.132586 -1.854538 16 1 0 1.064186 -1.131563 -1.855326 17 1 0 0.625779 -2.410305 -0.686180 18 8 0 3.069219 0.000535 -0.191738 19 8 0 1.383558 -0.001108 1.696909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373184 0.000000 3 C 2.433501 1.431178 0.000000 4 C 2.820420 2.462958 1.425267 0.000000 5 C 2.430266 2.819007 2.462940 1.431183 0.000000 6 C 1.426226 2.430259 2.820398 2.433511 1.373186 7 H 1.089245 2.146815 3.429684 3.909298 3.401545 8 H 2.147056 1.088873 2.174485 3.442361 3.907806 9 H 3.425794 3.907806 3.442348 2.174489 1.088874 10 H 2.169926 3.401538 3.909276 3.429692 2.146814 11 C 4.227663 3.734644 2.432345 1.428081 2.505891 12 C 3.740765 2.505870 1.428084 2.432344 3.734611 13 S 4.677574 3.845007 2.712235 2.712244 3.844953 14 H 4.068472 2.723049 2.165615 3.400141 4.583122 15 H 4.593234 3.405907 2.191729 2.833868 4.240665 16 H 4.932233 4.240609 2.833823 2.191723 3.405951 17 H 4.840330 4.583178 3.400143 2.165611 2.723079 18 O 6.044029 5.104220 3.880770 3.880993 5.104507 19 O 4.525716 3.942837 3.230253 3.230004 3.942322 6 7 8 9 10 6 C 0.000000 7 H 2.169929 0.000000 8 H 3.425790 2.492957 0.000000 9 H 2.147055 4.307440 4.996546 0.000000 10 H 1.089245 2.469547 4.307437 2.492952 0.000000 11 C 3.740797 5.314781 4.594689 2.742248 4.639970 12 C 4.227616 4.639939 2.742232 4.594658 5.314727 13 S 4.677535 5.642993 4.351715 4.351623 5.642924 14 H 4.840250 4.791322 2.522310 5.518121 5.904400 15 H 4.932259 5.529620 3.651604 4.964666 6.014024 16 H 4.593248 6.013990 4.964580 3.651699 5.529649 17 H 4.068530 5.904496 5.518179 2.522321 4.791379 18 O 6.044138 7.015897 5.493172 5.493640 7.016048 19 O 4.525464 5.356079 4.437514 4.436684 5.355687 11 12 13 14 15 11 C 0.000000 12 C 2.720108 0.000000 13 S 2.195418 2.195284 0.000000 14 H 3.780432 1.085446 2.824641 0.000000 15 H 2.710154 1.089131 2.520901 1.787240 0.000000 16 H 1.089121 2.710151 2.521030 3.756268 2.264149 17 H 1.085442 3.780412 2.824761 4.820912 3.756259 18 O 2.983003 2.982374 1.435674 3.467103 2.840057 19 O 3.088073 3.088424 1.437045 3.473032 3.741647 16 17 18 19 16 H 0.000000 17 H 1.787256 0.000000 18 O 2.840657 3.468001 0.000000 19 O 3.741430 3.472402 2.531490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0969994 0.7112223 0.6628708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3450146526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113447694343E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001876313 -0.003932395 -0.000337205 2 6 0.003191611 -0.001028878 -0.004304565 3 6 -0.005338543 -0.003365834 0.005966726 4 6 -0.005336152 0.003363752 0.005969612 5 6 0.003192280 0.001030658 -0.004307232 6 6 -0.001875692 0.003931387 -0.000336758 7 1 0.000156471 0.000101543 0.000057326 8 1 0.000119945 -0.000112995 -0.000077458 9 1 0.000119818 0.000113022 -0.000078177 10 1 0.000156464 -0.000101787 0.000056938 11 6 0.026660427 0.018186281 0.023649751 12 6 0.026651135 -0.018198560 0.023640652 13 16 -0.039868569 0.000011998 -0.043706526 14 1 0.001732327 -0.001465692 0.002261617 15 1 -0.002146519 0.001457141 -0.001318865 16 1 -0.002146855 -0.001455827 -0.001320228 17 1 0.001733268 0.001464618 0.002262563 18 8 -0.006737697 -0.000014352 0.003123603 19 8 0.001612595 0.000015920 -0.011201775 ------------------------------------------------------------------- Cartesian Forces: Max 0.043706526 RMS 0.011215916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004700614 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901775 0.711145 0.425438 2 6 0 -1.834008 1.409118 -0.092160 3 6 0 -0.720531 0.711294 -0.646953 4 6 0 -0.720581 -0.710907 -0.647354 5 6 0 -1.834067 -1.408929 -0.092815 6 6 0 -2.901788 -0.711146 0.425137 7 1 0 -3.757533 1.235326 0.848866 8 1 0 -1.821343 2.497745 -0.083600 9 1 0 -1.821442 -2.497561 -0.084728 10 1 0 -3.757539 -1.235487 0.848382 11 6 0 0.535263 -1.350513 -0.926680 12 6 0 0.535397 1.350964 -0.925763 13 16 0 1.712704 -0.000142 0.291469 14 1 0 0.636635 2.401690 -0.670728 15 1 0 1.052136 1.141242 -1.862514 16 1 0 1.051966 -1.140212 -1.863310 17 1 0 0.636442 -2.401397 -0.672285 18 8 0 3.066546 0.000530 -0.190589 19 8 0 1.384115 -0.001102 1.692475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376663 0.000000 3 C 2.430607 1.426389 0.000000 4 C 2.816154 2.458143 1.422201 0.000000 5 C 2.429671 2.818048 2.458125 1.426394 0.000000 6 C 1.422290 2.429664 2.816131 2.430618 1.376665 7 H 1.089210 2.148414 3.425707 3.905071 3.402731 8 H 2.149045 1.088734 2.172686 3.438741 3.906706 9 H 3.423913 3.906706 3.438728 2.172689 1.088735 10 H 2.168084 3.402724 3.905048 3.425716 2.148413 11 C 4.229881 3.731680 2.430291 1.436754 2.512462 12 C 3.748235 2.512440 1.436756 2.430289 3.731645 13 S 4.670899 3.835669 2.703222 2.703230 3.835615 14 H 4.071839 2.724705 2.167926 3.395709 4.578119 15 H 4.588369 3.396431 2.191984 2.837181 4.238558 16 H 4.929296 4.238502 2.837136 2.191979 3.396475 17 H 4.838584 4.578176 3.395712 2.167922 2.724737 18 O 6.041963 5.099925 3.880129 3.880348 5.100210 19 O 4.525653 3.940807 3.226448 3.226200 3.940296 6 7 8 9 10 6 C 0.000000 7 H 2.168086 0.000000 8 H 3.423909 2.492394 0.000000 9 H 2.149044 4.307493 4.995306 0.000000 10 H 1.089211 2.470814 4.307490 2.492388 0.000000 11 C 3.748269 5.316693 4.590585 2.752936 4.646743 12 C 4.229831 4.646712 2.752920 4.590552 5.316636 13 S 4.670860 5.635652 4.343916 4.343825 5.635583 14 H 4.838502 4.793567 2.528953 5.512549 5.903010 15 H 4.929321 5.522079 3.641637 4.965769 6.010888 16 H 4.588383 6.010854 4.965683 3.641733 5.522109 17 H 4.071898 5.903107 5.512608 2.528965 4.793625 18 O 6.042070 7.012364 5.489899 5.490363 7.012513 19 O 4.525403 5.355089 4.435498 4.434676 5.354699 11 12 13 14 15 11 C 0.000000 12 C 2.701478 0.000000 13 S 2.166509 2.166378 0.000000 14 H 3.762289 1.085964 2.802239 0.000000 15 H 2.711418 1.090186 2.525619 1.783739 0.000000 16 H 1.090176 2.711420 2.525750 3.760296 2.281455 17 H 1.085960 3.762270 2.802354 4.803087 3.760284 18 O 2.962185 2.961565 1.437104 3.449720 2.855591 19 O 3.066176 3.066525 1.439023 3.452081 3.748747 16 17 18 19 16 H 0.000000 17 H 1.783756 0.000000 18 O 2.856190 3.450607 0.000000 19 O 3.748533 3.451452 2.525175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1128951 0.7129466 0.6641964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6320007479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167520790668E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.00D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002023452 -0.004040749 -0.000539735 2 6 0.003232580 -0.000912096 -0.004674065 3 6 -0.004762267 -0.002627943 0.006790199 4 6 -0.004759825 0.002625331 0.006792688 5 6 0.003233291 0.000914045 -0.004676775 6 6 -0.002022887 0.004039827 -0.000539297 7 1 0.000171315 0.000117855 0.000063918 8 1 0.000109058 -0.000101920 -0.000081530 9 1 0.000108921 0.000101942 -0.000082265 10 1 0.000171300 -0.000118099 0.000063495 11 6 0.028554101 0.020145415 0.026181643 12 6 0.028543540 -0.020158659 0.026171336 13 16 -0.043572544 0.000013119 -0.048329583 14 1 0.001952313 -0.001622839 0.002523143 15 1 -0.002183863 0.001573511 -0.001109363 16 1 -0.002184227 -0.001572317 -0.001110825 17 1 0.001953341 0.001621640 0.002524174 18 8 -0.007928688 -0.000015544 0.003146049 19 8 0.001407992 0.000017481 -0.013113207 ------------------------------------------------------------------- Cartesian Forces: Max 0.048329583 RMS 0.012280018 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792891 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70985 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902713 0.709311 0.425140 2 6 0 -1.832543 1.408742 -0.094340 3 6 0 -0.722544 0.710235 -0.643695 4 6 0 -0.722592 -0.709849 -0.644095 5 6 0 -1.832601 -1.408552 -0.094996 6 6 0 -2.902726 -0.709312 0.424839 7 1 0 -3.756586 1.235993 0.849209 8 1 0 -1.820810 2.497245 -0.084058 9 1 0 -1.820909 -2.497061 -0.085190 10 1 0 -3.756592 -1.236156 0.848723 11 6 0 0.548491 -1.341059 -0.914287 12 6 0 0.548620 1.341504 -0.913375 13 16 0 1.705044 -0.000139 0.282924 14 1 0 0.647679 2.392614 -0.656447 15 1 0 1.040803 1.149809 -1.868447 16 1 0 1.040631 -1.148772 -1.869251 17 1 0 0.647492 -2.392327 -0.657999 18 8 0 3.063663 0.000525 -0.189537 19 8 0 1.384542 -0.001096 1.687706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379974 0.000000 3 C 2.428075 1.421901 0.000000 4 C 2.812509 2.454109 1.420085 0.000000 5 C 2.429203 2.817294 2.454090 1.421905 0.000000 6 C 1.418623 2.429196 2.812486 2.428086 1.379976 7 H 1.089187 2.149900 3.422076 3.901459 3.403948 8 H 2.150932 1.088615 2.170896 3.435866 3.905831 9 H 3.422215 3.905831 3.435852 2.170898 1.088615 10 H 2.166419 3.403941 3.901436 3.422084 2.149900 11 C 4.231890 3.728678 2.428283 1.444674 2.519006 12 C 3.755395 2.518983 1.444674 2.428279 3.728641 13 S 4.664223 3.826460 2.693777 2.693784 3.826406 14 H 4.075369 2.726806 2.169809 3.391619 4.573388 15 H 4.583220 3.386830 2.191491 2.840234 4.236365 16 H 4.926121 4.236309 2.840190 2.191487 3.386875 17 H 4.837076 4.573446 3.391621 2.169806 2.726838 18 O 6.039690 5.095583 3.878828 3.879044 5.095864 19 O 4.525407 3.938650 3.221992 3.221746 3.938143 6 7 8 9 10 6 C 0.000000 7 H 2.166421 0.000000 8 H 3.422211 2.491781 0.000000 9 H 2.150930 4.307626 4.994306 0.000000 10 H 1.089187 2.472149 4.307623 2.491775 0.000000 11 C 3.755431 5.318346 4.586441 2.763657 4.653273 12 C 4.231838 4.653239 2.763639 4.586408 5.318286 13 S 4.664184 5.628331 4.336271 4.336182 5.628262 14 H 4.836993 4.796074 2.536142 5.507194 5.901789 15 H 4.926146 5.514348 3.631592 4.966796 6.007565 16 H 4.583234 6.007530 4.966709 3.631689 5.514378 17 H 4.075429 5.901889 5.507253 2.536155 4.796134 18 O 6.039795 7.008650 5.486603 5.487063 7.008797 19 O 4.525160 5.353939 4.433411 4.432598 5.353553 11 12 13 14 15 11 C 0.000000 12 C 2.682563 0.000000 13 S 2.137521 2.137394 0.000000 14 H 3.743880 1.086581 2.779516 0.000000 15 H 2.712418 1.091400 2.528239 1.779903 0.000000 16 H 1.091390 2.712424 2.528371 3.763870 2.298581 17 H 1.086577 3.743859 2.779625 4.784941 3.763855 18 O 2.941292 2.940682 1.438424 3.431774 2.869069 19 O 3.043822 3.044169 1.440881 3.430433 3.753527 16 17 18 19 16 H 0.000000 17 H 1.779921 0.000000 18 O 2.869666 3.432649 0.000000 19 O 3.753316 3.429805 2.518629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1291660 0.7147421 0.6655284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9322424113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225270900532E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002067379 -0.003915595 -0.000787978 2 6 0.003107642 -0.000714964 -0.004837778 3 6 -0.003810057 -0.001822938 0.007449079 4 6 -0.003807539 0.001819863 0.007451065 5 6 0.003108402 0.000716975 -0.004840566 6 6 -0.002066848 0.003914774 -0.000787659 7 1 0.000177156 0.000128900 0.000061959 8 1 0.000090115 -0.000083024 -0.000088374 9 1 0.000089976 0.000083050 -0.000089119 10 1 0.000177131 -0.000129144 0.000061510 11 6 0.029311564 0.021364507 0.027908085 12 6 0.029299869 -0.021378058 0.027896829 13 16 -0.045802964 0.000013654 -0.051466545 14 1 0.002122522 -0.001728922 0.002732021 15 1 -0.002087604 0.001617305 -0.000798281 16 1 -0.002087958 -0.001616297 -0.000799756 17 1 0.002123628 0.001727637 0.002733103 18 8 -0.008939404 -0.000016489 0.002989881 19 8 0.001061749 0.000018765 -0.014787476 ------------------------------------------------------------------- Cartesian Forces: Max 0.051466545 RMS 0.012939230 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 = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003171566 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95412 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903620 0.707633 0.424734 2 6 0 -1.831207 1.408476 -0.096482 3 6 0 -0.724014 0.709566 -0.640286 4 6 0 -0.724062 -0.709181 -0.640685 5 6 0 -1.831265 -1.408286 -0.097139 6 6 0 -2.903632 -0.707635 0.424433 7 1 0 -3.755661 1.236682 0.849508 8 1 0 -1.820403 2.496871 -0.084548 9 1 0 -1.820503 -2.496687 -0.085684 10 1 0 -3.755667 -1.236846 0.849019 11 6 0 0.561414 -1.331525 -0.901702 12 6 0 0.561537 1.331964 -0.900795 13 16 0 1.697374 -0.000137 0.274250 14 1 0 0.659118 2.383401 -0.641671 15 1 0 1.030567 1.158204 -1.872330 16 1 0 1.030392 -1.157162 -1.873142 17 1 0 0.658937 -2.383121 -0.643217 18 8 0 3.060573 0.000519 -0.188597 19 8 0 1.384821 -0.001089 1.682583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383083 0.000000 3 C 2.425892 1.417771 0.000000 4 C 2.809440 2.450796 1.418747 0.000000 5 C 2.428870 2.816762 2.450777 1.417775 0.000000 6 C 1.415268 2.428863 2.809416 2.425903 1.383084 7 H 1.089173 2.151263 3.418803 3.898416 3.405186 8 H 2.152696 1.088514 2.169188 3.433661 3.905192 9 H 3.420721 3.905193 3.433646 2.169190 1.088515 10 H 2.164948 3.405179 3.898392 3.418812 2.151263 11 C 4.233681 3.725671 2.426255 1.451857 2.525494 12 C 3.762198 2.525470 1.451856 2.426252 3.725632 13 S 4.657545 3.817396 2.683873 2.683878 3.817342 14 H 4.079034 2.729364 2.171355 3.387810 4.568962 15 H 4.577919 3.377280 2.190380 2.843026 4.234176 16 H 4.922819 4.234120 2.842982 2.190376 3.377326 17 H 4.835813 4.569020 3.387813 2.171351 2.729397 18 O 6.037200 5.091202 3.876837 3.877050 5.091480 19 O 4.524952 3.936341 3.216820 3.216575 3.935838 6 7 8 9 10 6 C 0.000000 7 H 2.164950 0.000000 8 H 3.420717 2.491136 0.000000 9 H 2.152695 4.307837 4.993558 0.000000 10 H 1.089174 2.473528 4.307834 2.491130 0.000000 11 C 3.762236 5.319732 4.582293 2.774349 4.659525 12 C 4.233626 4.659489 2.774330 4.582258 5.319669 13 S 4.657506 5.621052 4.328803 4.328715 5.620983 14 H 4.835729 4.798838 2.543872 5.502082 5.900734 15 H 4.922844 5.506590 3.621633 4.967789 6.004168 16 H 4.577934 6.004133 4.967702 3.621732 5.506621 17 H 4.079097 5.900836 5.502142 2.543887 4.798900 18 O 6.037303 7.004770 5.483295 5.483751 7.004915 19 O 4.524707 5.352629 4.431255 4.430449 5.352245 11 12 13 14 15 11 C 0.000000 12 C 2.663490 0.000000 13 S 2.108522 2.108399 0.000000 14 H 3.725298 1.087285 2.756473 0.000000 15 H 2.713111 1.092732 2.528674 1.775840 0.000000 16 H 1.092721 2.713122 2.528807 3.766956 2.315365 17 H 1.087281 3.725277 2.756576 4.766523 3.766936 18 O 2.920387 2.919786 1.439632 3.413267 2.880298 19 O 3.021024 3.021368 1.442599 3.408019 3.755910 16 17 18 19 16 H 0.000000 17 H 1.775858 0.000000 18 O 2.880894 3.414129 0.000000 19 O 3.755703 3.407393 2.511864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458194 0.7166135 0.6668663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2461520920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284969179639E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-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 -0.002027041 -0.003629188 -0.001069564 2 6 0.002882894 -0.000471916 -0.004837286 3 6 -0.002668895 -0.001093585 0.007977796 4 6 -0.002666268 0.001090122 0.007979286 5 6 0.002883720 0.000473917 -0.004840169 6 6 -0.002026543 0.003628467 -0.001069447 7 1 0.000175128 0.000134336 0.000051237 8 1 0.000066936 -0.000059767 -0.000099137 9 1 0.000066799 0.000059793 -0.000099884 10 1 0.000175102 -0.000134576 0.000050770 11 6 0.029164138 0.021871674 0.028913450 12 6 0.029151473 -0.021884989 0.028901549 13 16 -0.046728863 0.000013660 -0.053243041 14 1 0.002238568 -0.001784281 0.002890762 15 1 -0.001892880 0.001608321 -0.000442229 16 1 -0.001893179 -0.001607512 -0.000443654 17 1 0.002239743 0.001782943 0.002891871 18 8 -0.009740435 -0.000017201 0.002672319 19 8 0.000599603 0.000019783 -0.016184627 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243041 RMS 0.013246875 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002671118 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904487 0.706120 0.424203 2 6 0 -1.829995 1.408324 -0.098577 3 6 0 -0.724951 0.709200 -0.636698 4 6 0 -0.724998 -0.708817 -0.637096 5 6 0 -1.830052 -1.408132 -0.099235 6 6 0 -2.904499 -0.706122 0.423902 7 1 0 -3.754770 1.237379 0.849726 8 1 0 -1.820122 2.496625 -0.085102 9 1 0 -1.820223 -2.496440 -0.086241 10 1 0 -3.754776 -1.237544 0.849235 11 6 0 0.574004 -1.321990 -0.888926 12 6 0 0.574122 1.322423 -0.888024 13 16 0 1.689710 -0.000135 0.265458 14 1 0 0.670922 2.374098 -0.626316 15 1 0 1.021564 1.166409 -1.874234 16 1 0 1.021389 -1.165363 -1.875053 17 1 0 0.670747 -2.373825 -0.627856 18 8 0 3.057281 0.000513 -0.187793 19 8 0 1.384929 -0.001083 1.677092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385973 0.000000 3 C 2.424024 1.414026 0.000000 4 C 2.806879 2.448123 1.418017 0.000000 5 C 2.428674 2.816456 2.448103 1.414030 0.000000 6 C 1.412241 2.428667 2.806855 2.424035 1.385975 7 H 1.089169 2.152501 3.415879 3.895875 3.406435 8 H 2.154332 1.088429 2.167613 3.432034 3.904796 9 H 3.419440 3.904796 3.432019 2.167615 1.088430 10 H 2.163671 3.406427 3.895850 3.415888 2.152501 11 C 4.235260 3.722697 2.424177 1.458357 2.531900 12 C 3.768619 2.531873 1.458355 2.424173 3.722657 13 S 4.650875 3.808490 2.673505 2.673509 3.808436 14 H 4.082804 2.732364 2.172661 3.384239 4.564861 15 H 4.572587 3.367918 2.188802 2.845604 4.232092 16 H 4.919504 4.232035 2.845561 2.188798 3.367964 17 H 4.834789 4.564920 3.384242 2.172657 2.732398 18 O 6.034492 5.086782 3.874150 3.874359 5.087057 19 O 4.524263 3.933848 3.210875 3.210631 3.933349 6 7 8 9 10 6 C 0.000000 7 H 2.163674 0.000000 8 H 3.419436 2.490475 0.000000 9 H 2.154331 4.308122 4.993066 0.000000 10 H 1.089170 2.474923 4.308119 2.490468 0.000000 11 C 3.768659 5.320861 4.578187 2.784952 4.665477 12 C 4.235203 4.665438 2.784931 4.578150 5.320795 13 S 4.650836 5.613838 4.321530 4.321442 5.613769 14 H 4.834702 4.801831 2.552103 5.497238 5.899832 15 H 4.919529 5.498942 3.611876 4.968817 6.000809 16 H 4.572602 6.000774 4.968729 3.611976 5.498973 17 H 4.082868 5.899936 5.497299 2.552119 4.801894 18 O 6.034594 7.000738 5.479980 5.480432 7.000881 19 O 4.524020 5.351153 4.429021 4.428223 5.350772 11 12 13 14 15 11 C 0.000000 12 C 2.644413 0.000000 13 S 2.079592 2.079475 0.000000 14 H 3.706673 1.088063 2.733161 0.000000 15 H 2.713535 1.094146 2.526959 1.771655 0.000000 16 H 1.094135 2.713550 2.527093 3.769610 2.331772 17 H 1.088059 3.706652 2.733258 4.747923 3.769587 18 O 2.899529 2.898939 1.440725 3.394247 2.889211 19 O 2.997806 2.998148 1.444161 3.384815 3.755927 16 17 18 19 16 H 0.000000 17 H 1.771674 0.000000 18 O 2.889805 3.395097 0.000000 19 O 3.755722 3.384191 2.504907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1628468 0.7185635 0.6682087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5735790764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345160736313E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-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 -0.001921004 -0.003244503 -0.001373348 2 6 0.002610927 -0.000212659 -0.004711461 3 6 -0.001478420 -0.000505099 0.008404058 4 6 -0.001475651 0.000501314 0.008405117 5 6 0.002611833 0.000214577 -0.004714458 6 6 -0.001920519 0.003243883 -0.001373484 7 1 0.000166579 0.000134325 0.000031945 8 1 0.000042698 -0.000034986 -0.000114253 9 1 0.000042569 0.000035018 -0.000114996 10 1 0.000166549 -0.000134562 0.000031467 11 6 0.028305938 0.021708884 0.029275187 12 6 0.028292498 -0.021721527 0.029262969 13 16 -0.046502997 0.000013248 -0.053778429 14 1 0.002298533 -0.001790756 0.003002329 15 1 -0.001634833 0.001566478 -0.000084098 16 1 -0.001635043 -0.001565855 -0.000085430 17 1 0.002299763 0.001789396 0.003003427 18 8 -0.010314233 -0.000017699 0.002208921 19 8 0.000044813 0.000020523 -0.017275464 ------------------------------------------------------------------- Cartesian Forces: Max 0.053778429 RMS 0.013248245 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 = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284794 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905305 0.704771 0.423527 2 6 0 -1.828893 1.408284 -0.100619 3 6 0 -0.725375 0.709062 -0.632896 4 6 0 -0.725420 -0.708681 -0.633294 5 6 0 -1.828950 -1.408092 -0.101280 6 6 0 -2.905317 -0.704774 0.423226 7 1 0 -3.753928 1.238072 0.849823 8 1 0 -1.819962 2.496504 -0.085753 9 1 0 -1.820063 -2.496320 -0.086897 10 1 0 -3.753934 -1.238238 0.849329 11 6 0 0.586244 -1.312541 -0.875961 12 6 0 0.586356 1.312968 -0.875065 13 16 0 1.682073 -0.000133 0.256561 14 1 0 0.683044 2.364761 -0.610299 15 1 0 1.013872 1.174465 -1.874271 16 1 0 1.013695 -1.173416 -1.875097 17 1 0 0.682875 -2.364495 -0.611833 18 8 0 3.053796 0.000507 -0.187155 19 8 0 1.384843 -0.001076 1.671222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388640 0.000000 3 C 2.422425 1.410667 0.000000 4 C 2.804749 2.446004 1.417743 0.000000 5 C 2.428611 2.816376 2.445983 1.410671 0.000000 6 C 1.409545 2.428603 2.804723 2.422437 1.388642 7 H 1.089173 2.153619 3.413275 3.893757 3.407685 8 H 2.155840 1.088359 2.166203 3.430894 3.904637 9 H 3.418372 3.904638 3.430878 2.166205 1.088359 10 H 2.162583 3.407677 3.893731 3.413283 2.153618 11 C 4.236642 3.719802 2.422045 1.464240 2.538193 12 C 3.774645 2.538165 1.464236 2.422040 3.719760 13 S 4.644223 3.799749 2.662686 2.662688 3.799695 14 H 4.086638 2.735772 2.173821 3.380880 4.561100 15 H 4.567322 3.358842 2.186913 2.848051 4.230217 16 H 4.916282 4.230160 2.848008 2.186910 3.358889 17 H 4.833985 4.561160 3.380882 2.173817 2.735807 18 O 6.031568 5.082320 3.870771 3.870977 5.082591 19 O 4.523310 3.931134 3.204103 3.203859 3.930639 6 7 8 9 10 6 C 0.000000 7 H 2.162585 0.000000 8 H 3.418368 2.489816 0.000000 9 H 2.155838 4.308475 4.992824 0.000000 10 H 1.089174 2.476310 4.308472 2.489809 0.000000 11 C 3.774688 5.321753 4.574175 2.795401 4.671113 12 C 4.236582 4.671072 2.795377 4.574138 5.321683 13 S 4.644184 5.606712 4.314466 4.314379 5.606644 14 H 4.833896 4.805008 2.560770 5.492686 5.899059 15 H 4.916306 5.491507 3.602387 4.969965 5.997592 16 H 4.567337 5.997557 4.969877 3.602488 5.491538 17 H 4.086704 5.899166 5.492747 2.560788 4.805074 18 O 6.031668 6.996570 5.476659 5.477107 6.996712 19 O 4.523069 5.349500 4.426696 4.425906 5.349122 11 12 13 14 15 11 C 0.000000 12 C 2.625509 0.000000 13 S 2.050820 2.050709 0.000000 14 H 3.688156 1.088907 2.709654 0.000000 15 H 2.713796 1.095612 2.523215 1.767449 0.000000 16 H 1.095601 2.713815 2.523348 3.771968 2.347881 17 H 1.088903 3.688136 2.709744 4.729257 3.771942 18 O 2.878778 2.878200 1.441703 3.374791 2.895830 19 O 2.974197 2.974537 1.445550 3.360810 3.753670 16 17 18 19 16 H 0.000000 17 H 1.767469 0.000000 18 O 2.896421 3.375626 0.000000 19 O 3.753467 3.360187 2.497794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802281 0.7205938 0.6695527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9140313270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404600807898E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.001765736 -0.002810681 -0.001689609 2 6 0.002328749 0.000039830 -0.004491699 3 6 -0.000332329 -0.000071099 0.008745267 4 6 -0.000329404 0.000067059 0.008745977 5 6 0.002329767 -0.000038045 -0.004494811 6 6 -0.001765251 0.002810154 -0.001690028 7 1 0.000152694 0.000129356 0.000004403 8 1 0.000019703 -0.000010778 -0.000133605 9 1 0.000019587 0.000010816 -0.000134336 10 1 0.000152665 -0.000129586 0.000003921 11 6 0.026883390 0.020920917 0.029054926 12 6 0.026869387 -0.020932537 0.029042741 13 16 -0.045248268 0.000012488 -0.053173076 14 1 0.002302320 -0.001750952 0.003069641 15 1 -0.001344620 0.001509100 0.000246676 16 1 -0.001344712 -0.001508631 0.000245458 17 1 0.002303590 0.001749593 0.003070696 18 8 -0.010650183 -0.000018005 0.001614179 19 8 -0.000581349 0.000021000 -0.018036722 ------------------------------------------------------------------- Cartesian Forces: Max 0.053173076 RMS 0.012978289 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= -0.0000966270 Current lowest Hessian eigenvalue = 0.0004004048 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994700 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68694 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906070 0.703584 0.422684 2 6 0 -1.827884 1.408354 -0.102609 3 6 0 -0.725306 0.709089 -0.628836 4 6 0 -0.725350 -0.708710 -0.629234 5 6 0 -1.827941 -1.408160 -0.103271 6 6 0 -2.906082 -0.703586 0.422382 7 1 0 -3.753146 1.238748 0.849752 8 1 0 -1.819913 2.496506 -0.086542 9 1 0 -1.820015 -2.496321 -0.087690 10 1 0 -3.753153 -1.238915 0.849256 11 6 0 0.598118 -1.303280 -0.862809 12 6 0 0.598224 1.303702 -0.861918 13 16 0 1.674487 -0.000131 0.247573 14 1 0 0.695423 2.355459 -0.593521 15 1 0 1.007510 1.182469 -1.872572 16 1 0 1.007334 -1.181418 -1.873405 17 1 0 0.695262 -2.355201 -0.595050 18 8 0 3.050126 0.000501 -0.186721 19 8 0 1.384529 -0.001068 1.664963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391085 0.000000 3 C 2.421045 1.407681 0.000000 4 C 2.802971 2.444355 1.417798 0.000000 5 C 2.428674 2.816514 2.444334 1.407685 0.000000 6 C 1.407170 2.428665 2.802944 2.421057 1.391087 7 H 1.089186 2.154621 3.410950 3.891985 3.408929 8 H 2.157224 1.088300 2.164973 3.430159 3.904710 9 H 3.417512 3.904711 3.430142 2.164975 1.088301 10 H 2.161670 3.408920 3.891958 3.410959 2.154621 11 C 4.237845 3.717035 2.419880 1.469571 2.544339 12 C 3.780267 2.544308 1.469565 2.419874 3.716991 13 S 4.637605 3.791182 2.651432 2.651432 3.791127 14 H 4.090491 2.739541 2.174915 3.377721 4.557691 15 H 4.562197 3.350113 2.184861 2.850483 4.228661 16 H 4.913246 4.228604 2.850439 2.184858 3.350160 17 H 4.833377 4.557752 3.377724 2.174911 2.739577 18 O 6.028430 5.077805 3.866710 3.866912 5.078073 19 O 4.522061 3.928153 3.196442 3.196199 3.927661 6 7 8 9 10 6 C 0.000000 7 H 2.161672 0.000000 8 H 3.417507 2.489175 0.000000 9 H 2.157223 4.308890 4.992826 0.000000 10 H 1.089187 2.477664 4.308887 2.489168 0.000000 11 C 3.780313 5.322431 4.570321 2.805624 4.676416 12 C 4.237782 4.676372 2.805597 4.570283 5.322358 13 S 4.637566 5.599701 4.307628 4.307541 5.599633 14 H 4.833287 4.808311 2.569793 5.488448 5.898386 15 H 4.913271 5.484348 3.593177 4.971338 5.994611 16 H 4.562213 5.994577 4.971250 3.593279 5.484380 17 H 4.090559 5.898496 5.488510 2.569815 4.808379 18 O 6.028528 6.992285 5.473331 5.473774 6.992424 19 O 4.521823 5.347656 4.424262 4.423481 5.347282 11 12 13 14 15 11 C 0.000000 12 C 2.606982 0.000000 13 S 2.022305 2.022200 0.000000 14 H 3.669926 1.089806 2.686040 0.000000 15 H 2.714070 1.097103 2.517621 1.763314 0.000000 16 H 1.097093 2.714093 2.517753 3.774240 2.363887 17 H 1.089802 3.669905 2.686122 4.710660 3.774211 18 O 2.858195 2.857630 1.442565 3.354987 2.900245 19 O 2.950225 2.950564 1.446745 3.335991 3.749275 16 17 18 19 16 H 0.000000 17 H 1.763334 0.000000 18 O 2.900833 3.355808 0.000000 19 O 3.749073 3.335369 2.490572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979329 0.7227069 0.6708947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2667798229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000142 0.000000 0.000374 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462198122348E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.28D-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 -0.001575833 -0.002364077 -0.002009714 2 6 0.002060153 0.000269140 -0.004201566 3 6 0.000710452 0.000222289 0.009009289 4 6 0.000713548 -0.000226512 0.009009728 5 6 0.002061297 -0.000267515 -0.004204771 6 6 -0.001575339 0.002363624 -0.002010430 7 1 0.000134421 0.000120066 -0.000031063 8 1 -0.000000600 0.000011446 -0.000156620 9 1 -0.000000699 -0.000011404 -0.000157333 10 1 0.000134402 -0.000120286 -0.000031548 11 6 0.025003486 0.019552314 0.028299857 12 6 0.024989134 -0.019562632 0.028288064 13 16 -0.043061177 0.000011432 -0.051511069 14 1 0.002250977 -0.001667926 0.003095169 15 1 -0.001048266 0.001450138 0.000531366 16 1 -0.001048226 -0.001449776 0.000530258 17 1 0.002252272 0.001666586 0.003096148 18 8 -0.010741420 -0.000018121 0.000902308 19 8 -0.001258583 0.000021215 -0.018448071 ------------------------------------------------------------------- Cartesian Forces: Max 0.051511069 RMS 0.012464038 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786545 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93121 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906778 0.702549 0.421644 2 6 0 -1.826948 1.408530 -0.104548 3 6 0 -0.724760 0.709232 -0.624460 4 6 0 -0.724802 -0.708855 -0.624858 5 6 0 -1.827004 -1.408336 -0.105211 6 6 0 -2.906789 -0.702551 0.421342 7 1 0 -3.752440 1.239395 0.849452 8 1 0 -1.819968 2.496625 -0.087511 9 1 0 -1.820071 -2.496440 -0.088663 10 1 0 -3.752447 -1.239564 0.848953 11 6 0 0.609607 -1.294327 -0.849465 12 6 0 0.609705 1.294745 -0.848580 13 16 0 1.666984 -0.000129 0.238512 14 1 0 0.707991 2.346270 -0.575851 15 1 0 1.002461 1.190579 -1.869269 16 1 0 1.002285 -1.189525 -1.870108 17 1 0 0.707837 -2.346018 -0.577375 18 8 0 3.046278 0.000495 -0.186540 19 8 0 1.383949 -0.001061 1.658299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393312 0.000000 3 C 2.419830 1.405043 0.000000 4 C 2.801471 2.443106 1.418088 0.000000 5 C 2.428851 2.816865 2.443083 1.405046 0.000000 6 C 1.405100 2.428843 2.801444 2.419843 1.393314 7 H 1.089206 2.155514 3.408862 3.890483 3.410156 8 H 2.158496 1.088251 2.163924 3.429757 3.905007 9 H 3.416851 3.905008 3.429740 2.163926 1.088252 10 H 2.160914 3.410148 3.890455 3.408871 2.155514 11 C 4.238890 3.714450 2.417729 1.474406 2.550291 12 C 3.785474 2.550257 1.474399 2.417721 3.714404 13 S 4.631046 3.782799 2.639763 2.639761 3.782743 14 H 4.094309 2.743611 2.176012 3.374772 4.554642 15 H 4.557258 3.341751 2.182781 2.853042 4.227544 16 H 4.910482 4.227487 2.852999 2.182778 3.341798 17 H 4.832933 4.554704 3.374775 2.176009 2.743649 18 O 6.025084 5.073226 3.861970 3.862169 5.073490 19 O 4.520478 3.924849 3.187814 3.187571 3.924361 6 7 8 9 10 6 C 0.000000 7 H 2.160917 0.000000 8 H 3.416847 2.488569 0.000000 9 H 2.158494 4.309359 4.993065 0.000000 10 H 1.089206 2.478959 4.309356 2.488562 0.000000 11 C 3.785523 5.322924 4.566698 2.815533 4.681360 12 C 4.238823 4.681312 2.815502 4.566658 5.322848 13 S 4.631006 5.592837 4.301035 4.300949 5.592769 14 H 4.832840 4.811664 2.579081 5.484549 5.897777 15 H 4.910506 5.477491 3.584204 4.973062 5.991950 16 H 4.557273 5.991917 4.972973 3.584307 5.477524 17 H 4.094379 5.897890 5.484611 2.579105 4.811734 18 O 6.025181 6.987899 5.469993 5.470431 6.988036 19 O 4.520242 5.345602 4.421694 4.420920 5.345231 11 12 13 14 15 11 C 0.000000 12 C 2.589072 0.000000 13 S 1.994164 1.994067 0.000000 14 H 3.652189 1.090754 2.662412 0.000000 15 H 2.714607 1.098596 2.510401 1.759336 0.000000 16 H 1.098586 2.714634 2.510531 3.776712 2.380104 17 H 1.090751 3.652169 2.662486 4.692288 3.776680 18 O 2.837852 2.837300 1.443303 3.334938 2.902597 19 O 2.925923 2.926262 1.447724 3.310333 3.742897 16 17 18 19 16 H 0.000000 17 H 1.759356 0.000000 18 O 2.903180 3.335743 0.000000 19 O 3.742696 3.309712 2.483299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159187 0.7249063 0.6722299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6308598624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.516977879576E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001364780 -0.001930802 -0.002325643 2 6 0.001819024 0.000464490 -0.003858009 3 6 0.001614478 0.000400599 0.009196048 4 6 0.001617733 -0.000404936 0.009196290 5 6 0.001820326 -0.000463071 -0.003861306 6 6 -0.001364246 0.001930413 -0.002326658 7 1 0.000112294 0.000107248 -0.000074053 8 1 -0.000017465 0.000030592 -0.000182336 9 1 -0.000017541 -0.000030538 -0.000183028 10 1 0.000112279 -0.000107462 -0.000074535 11 6 0.022746160 0.017649266 0.027047744 12 6 0.022731730 -0.017658082 0.027036739 13 16 -0.040021077 0.000010203 -0.048868329 14 1 0.002146180 -0.001545077 0.003080618 15 1 -0.000766786 0.001400082 0.000759120 16 1 -0.000766609 -0.001399788 0.000758115 17 1 0.002147482 0.001543774 0.003081483 18 8 -0.010582894 -0.000018073 0.000088023 19 8 -0.001966287 0.000021162 -0.018490285 ------------------------------------------------------------------- Cartesian Forces: Max 0.048868329 RMS 0.011728235 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652344 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17548 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907425 0.701655 0.420368 2 6 0 -1.826061 1.408809 -0.106438 3 6 0 -0.723746 0.709457 -0.619693 4 6 0 -0.723787 -0.709082 -0.620091 5 6 0 -1.826117 -1.408615 -0.107103 6 6 0 -2.907436 -0.701658 0.420066 7 1 0 -3.751829 1.240002 0.848844 8 1 0 -1.820119 2.496860 -0.088714 9 1 0 -1.820222 -2.496674 -0.089870 10 1 0 -3.751836 -1.240172 0.848342 11 6 0 0.620679 -1.285831 -0.835925 12 6 0 0.620770 1.286245 -0.835045 13 16 0 1.659602 -0.000127 0.229395 14 1 0 0.720664 2.337285 -0.557117 15 1 0 0.998664 1.199022 -1.864479 16 1 0 0.998490 -1.197966 -1.865324 17 1 0 0.720518 -2.337042 -0.558636 18 8 0 3.042263 0.000488 -0.186679 19 8 0 1.383051 -0.001053 1.651212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395327 0.000000 3 C 2.418727 1.402721 0.000000 4 C 2.800180 2.442194 1.418539 0.000000 5 C 2.429134 2.817424 2.442170 1.402724 0.000000 6 C 1.403313 2.429125 2.800151 2.418740 1.395330 7 H 1.089233 2.156303 3.406959 3.889183 3.411359 8 H 2.159666 1.088211 2.163049 3.429631 3.905522 9 H 3.416381 3.905522 3.429613 2.163051 1.088212 10 H 2.160297 3.411350 3.889153 3.406969 2.156303 11 C 4.239799 3.712112 2.415659 1.478787 2.555986 12 C 3.790246 2.555949 1.478778 2.415651 3.712065 13 S 4.624576 3.774617 2.627700 2.627696 3.774560 14 H 4.098023 2.747907 2.177168 3.372055 4.551964 15 H 4.552519 3.333736 2.180794 2.855906 4.227000 16 H 4.908067 4.226943 2.855863 2.180791 3.333784 17 H 4.832608 4.552027 3.372059 2.177165 2.747946 18 O 6.021539 5.068569 3.856548 3.856743 5.068829 19 O 4.518512 3.921153 3.178117 3.177875 3.920670 6 7 8 9 10 6 C 0.000000 7 H 2.160300 0.000000 8 H 3.416377 2.488013 0.000000 9 H 2.159664 4.309877 4.993534 0.000000 10 H 1.089233 2.480174 4.309873 2.488005 0.000000 11 C 3.790299 5.323261 4.563395 2.825019 4.685907 12 C 4.239729 4.685856 2.824984 4.563354 5.323181 13 S 4.624536 5.586164 4.294717 4.294630 5.586096 14 H 4.832512 4.814972 2.588522 5.481020 5.897184 15 H 4.908090 5.470922 3.575369 4.975292 5.989684 16 H 4.552536 5.989652 4.975202 3.575474 5.470956 17 H 4.098096 5.897299 5.481083 2.588549 4.815045 18 O 6.021633 6.983437 5.466647 5.467079 6.983573 19 O 4.518279 5.343314 4.418959 4.418195 5.342947 11 12 13 14 15 11 C 0.000000 12 C 2.572077 0.000000 13 S 1.966546 1.966458 0.000000 14 H 3.635204 1.091745 2.638883 0.000000 15 H 2.715749 1.100066 2.501820 1.755597 0.000000 16 H 1.100056 2.715779 2.501946 3.779761 2.396989 17 H 1.091742 3.635184 2.638948 4.674328 3.779728 18 O 2.817837 2.817300 1.443908 3.314765 2.903066 19 O 2.901331 2.901669 1.448463 3.283793 3.734704 16 17 18 19 16 H 0.000000 17 H 1.755618 0.000000 18 O 2.903644 3.315554 0.000000 19 O 3.734503 3.283173 2.476052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341253 0.7271968 0.6735508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0049628298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568067691566E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-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 -0.001145799 -0.001528970 -0.002629357 2 6 0.001611741 0.000619099 -0.003472780 3 6 0.002358927 0.000491752 0.009298711 4 6 0.002362325 -0.000496129 0.009298799 5 6 0.001613230 -0.000617897 -0.003476139 6 6 -0.001145217 0.001528613 -0.002630656 7 1 0.000086581 0.000091698 -0.000124198 8 1 -0.000030661 0.000046069 -0.000209397 9 1 -0.000030708 -0.000046009 -0.000210063 10 1 0.000086579 -0.000091903 -0.000124677 11 6 0.020176857 0.015265324 0.025333724 12 6 0.020162637 -0.015272515 0.025323919 13 16 -0.036202227 0.000008860 -0.045323533 14 1 0.001990014 -0.001386372 0.003026679 15 1 -0.000516720 0.001366029 0.000924741 16 1 -0.000516412 -0.001365756 0.000923807 17 1 0.001991303 0.001385113 0.003027395 18 8 -0.010170533 -0.000017862 -0.000812422 19 8 -0.002681918 0.000020855 -0.018144554 ------------------------------------------------------------------- Cartesian Forces: Max 0.045323533 RMS 0.010793426 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592522 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41974 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908011 0.700892 0.418804 2 6 0 -1.825198 1.409190 -0.108280 3 6 0 -0.722259 0.709737 -0.614441 4 6 0 -0.722298 -0.709365 -0.614839 5 6 0 -1.825253 -1.408995 -0.108947 6 6 0 -2.908022 -0.700895 0.418501 7 1 0 -3.751345 1.240555 0.847817 8 1 0 -1.820361 2.497207 -0.090212 9 1 0 -1.820464 -2.497021 -0.091373 10 1 0 -3.751352 -1.240726 0.847311 11 6 0 0.631285 -1.277987 -0.822182 12 6 0 0.631368 1.278397 -0.821306 13 16 0 1.652399 -0.000125 0.220246 14 1 0 0.733330 2.328626 -0.537090 15 1 0 0.996028 1.208115 -1.858300 16 1 0 0.995856 -1.207058 -1.859151 17 1 0 0.733193 -2.328391 -0.538605 18 8 0 3.038094 0.000480 -0.187228 19 8 0 1.381766 -0.001044 1.643680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397136 0.000000 3 C 2.417682 1.400681 0.000000 4 C 2.799032 2.441570 1.419102 0.000000 5 C 2.429509 2.818186 2.441546 1.400685 0.000000 6 C 1.401787 2.429499 2.799001 2.417695 1.397139 7 H 1.089266 2.156988 3.405191 3.888016 3.412528 8 H 2.160748 1.088178 2.162335 3.429734 3.906251 9 H 3.416092 3.906251 3.429716 2.162337 1.088178 10 H 2.159797 3.412518 3.887985 3.405201 2.156989 11 C 4.240593 3.710107 2.413770 1.482738 2.561337 12 C 3.794548 2.561295 1.482726 2.413760 3.710057 13 S 4.618246 3.766668 2.615265 2.615258 3.766609 14 H 4.101539 2.752328 2.178423 3.369612 4.549667 15 H 4.547967 3.326007 2.179009 2.859296 4.227189 16 H 4.906071 4.227133 2.859253 2.179006 3.326056 17 H 4.832344 4.549732 3.369616 2.178419 2.752369 18 O 6.017808 5.063823 3.850430 3.850621 5.064078 19 O 4.516106 3.916981 3.167214 3.166972 3.916503 6 7 8 9 10 6 C 0.000000 7 H 2.159800 0.000000 8 H 3.416088 2.487524 0.000000 9 H 2.160746 4.310436 4.994228 0.000000 10 H 1.089266 2.481281 4.310432 2.487515 0.000000 11 C 3.794604 5.323476 4.560530 2.833937 4.690000 12 C 4.240519 4.689945 2.833897 4.560490 5.323392 13 S 4.618206 5.579748 4.288719 4.288633 5.579680 14 H 4.832246 4.818109 2.597972 5.477901 5.896542 15 H 4.906093 5.464583 3.566502 4.978222 5.987885 16 H 4.547985 5.987854 4.978132 3.566609 5.464618 17 H 4.101614 5.896662 5.477964 2.598002 4.818186 18 O 6.017900 6.978938 5.463299 5.463724 6.979071 19 O 4.515875 5.340767 4.416022 4.415267 5.340403 11 12 13 14 15 11 C 0.000000 12 C 2.556385 0.000000 13 S 1.939654 1.939576 0.000000 14 H 3.619302 1.092774 2.615593 0.000000 15 H 2.717956 1.101486 2.492192 1.752184 0.000000 16 H 1.101476 2.717988 2.492313 3.783890 2.415173 17 H 1.092771 3.619283 2.615648 4.657017 3.783854 18 O 2.798280 2.797759 1.444363 3.294632 2.901879 19 O 2.876504 2.876843 1.448934 3.256315 3.724879 16 17 18 19 16 H 0.000000 17 H 1.752205 0.000000 18 O 2.902449 3.295402 0.000000 19 O 3.724677 3.255696 2.468936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2524617 0.7295838 0.6748467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3871446152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614705593269E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-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 -0.000932819 -0.001170551 -0.002912320 2 6 0.001438919 0.000728915 -0.003053808 3 6 0.002931214 0.000521419 0.009304286 4 6 0.002934713 -0.000525752 0.009304252 5 6 0.001440616 -0.000727955 -0.003057209 6 6 -0.000932164 0.001170199 -0.002913880 7 1 0.000057286 0.000074238 -0.000180978 8 1 -0.000040285 0.000057467 -0.000235999 9 1 -0.000040299 -0.000057397 -0.000236634 10 1 0.000057297 -0.000074435 -0.000181450 11 6 0.017359276 0.012471634 0.023199004 12 6 0.017345617 -0.012477173 0.023190836 13 16 -0.031689432 0.000007523 -0.040972535 14 1 0.001785098 -0.001196837 0.002932861 15 1 -0.000310696 0.001351568 0.001027126 16 1 -0.000310277 -0.001351285 0.001026231 17 1 0.001786352 0.001195632 0.002933393 18 8 -0.009501893 -0.000017502 -0.001779444 19 8 -0.003378522 0.000020293 -0.017393732 ------------------------------------------------------------------- Cartesian Forces: Max 0.040972535 RMS 0.009686896 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615933 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66398 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908540 0.700247 0.416880 2 6 0 -1.824331 1.409674 -0.110072 3 6 0 -0.720283 0.710057 -0.608581 4 6 0 -0.720319 -0.709688 -0.608978 5 6 0 -1.824384 -1.409478 -0.110741 6 6 0 -2.908550 -0.700250 0.416575 7 1 0 -3.751036 1.241039 0.846212 8 1 0 -1.820692 2.497668 -0.092086 9 1 0 -1.820795 -2.497481 -0.093251 10 1 0 -3.751043 -1.241212 0.845703 11 6 0 0.641341 -1.271056 -0.808233 12 6 0 0.641416 1.271463 -0.807362 13 16 0 1.645462 -0.000123 0.211097 14 1 0 0.745821 2.320453 -0.515481 15 1 0 0.994415 1.218290 -1.850810 16 1 0 0.994246 -1.217230 -1.851667 17 1 0 0.745693 -2.320227 -0.516993 18 8 0 3.033795 0.000472 -0.188315 19 8 0 1.380004 -0.001035 1.635684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398740 0.000000 3 C 2.416637 1.398891 0.000000 4 C 2.797965 2.441197 1.419745 0.000000 5 C 2.429963 2.819152 2.441171 1.398894 0.000000 6 C 1.400498 2.429952 2.797933 2.416651 1.398743 7 H 1.089304 2.157571 3.403503 3.886922 3.413648 8 H 2.161754 1.088149 2.161763 3.430033 3.907192 9 H 3.415975 3.907192 3.430014 2.161765 1.088149 10 H 2.159390 3.413637 3.886888 3.403513 2.157571 11 C 4.241296 3.708541 2.412197 1.486256 2.566214 12 C 3.798321 2.566169 1.486242 2.412186 3.708490 13 S 4.612136 3.759008 2.602495 2.602485 3.758948 14 H 4.104719 2.756730 2.179794 3.367501 4.547764 15 H 4.543549 3.318452 2.177526 2.863487 4.228313 16 H 4.904566 4.228257 2.863444 2.177524 3.318503 17 H 4.832060 4.547831 3.367506 2.179791 2.756773 18 O 6.013924 5.058987 3.843596 3.843782 5.059237 19 O 4.513190 3.912227 3.154929 3.154688 3.911753 6 7 8 9 10 6 C 0.000000 7 H 2.159393 0.000000 8 H 3.415970 2.487116 0.000000 9 H 2.161752 4.311027 4.995149 0.000000 10 H 1.089304 2.482251 4.311024 2.487108 0.000000 11 C 3.798382 5.323607 4.558262 2.842082 4.693552 12 C 4.241219 4.693493 2.842037 4.558221 5.323519 13 S 4.612096 5.573693 4.283119 4.283032 5.573625 14 H 4.831957 4.820900 2.607232 5.475243 5.895767 15 H 4.904587 5.458365 3.557351 4.982106 5.986627 16 H 4.543568 5.986598 4.982015 3.557461 5.458402 17 H 4.104798 5.895890 5.475307 2.607266 4.820980 18 O 6.014014 6.974467 5.459971 5.460389 6.974596 19 O 4.512962 5.337938 4.412840 4.412094 5.337579 11 12 13 14 15 11 C 0.000000 12 C 2.542520 0.000000 13 S 1.913783 1.913714 0.000000 14 H 3.604935 1.093835 2.592748 0.000000 15 H 2.721851 1.102823 2.481906 1.749190 0.000000 16 H 1.102812 2.721885 2.482021 3.789764 2.435520 17 H 1.093832 3.604917 2.592794 4.640680 3.789727 18 O 2.779373 2.778869 1.444644 3.274778 2.899317 19 O 2.851545 2.851883 1.449109 3.227848 3.713633 16 17 18 19 16 H 0.000000 17 H 1.749211 0.000000 18 O 2.899879 3.275527 0.000000 19 O 3.713430 3.227231 2.462112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2707829 0.7320720 0.6760998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7742483849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656276312205E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 -0.000741309 -0.000862861 -0.003164905 2 6 0.001296189 0.000791486 -0.002606791 3 6 0.003322367 0.000510653 0.009193971 4 6 0.003325904 -0.000514861 0.009193816 5 6 0.001298112 -0.000790787 -0.002610196 6 6 -0.000740565 0.000862476 -0.003166702 7 1 0.000024167 0.000055765 -0.000243514 8 1 -0.000046608 0.000064435 -0.000259697 9 1 -0.000046583 -0.000064357 -0.000260300 10 1 0.000024194 -0.000055956 -0.000243979 11 6 0.014370110 0.009372772 0.020702724 12 6 0.014357414 -0.009376731 0.020696629 13 16 -0.026600233 0.000006309 -0.035948895 14 1 0.001535383 -0.000983741 0.002797606 15 1 -0.000157750 0.001356178 0.001068554 16 1 -0.000157248 -0.001355859 0.001067659 17 1 0.001536581 0.000982593 0.002797924 18 8 -0.008579092 -0.000016999 -0.002787060 19 8 -0.004021032 0.000019486 -0.016226843 ------------------------------------------------------------------- Cartesian Forces: Max 0.035948895 RMS 0.008447185 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738191 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90819 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909024 0.699709 0.414493 2 6 0 -1.823429 1.410259 -0.111799 3 6 0 -0.717786 0.710409 -0.601962 4 6 0 -0.717820 -0.710043 -0.602360 5 6 0 -1.823481 -1.410063 -0.112471 6 6 0 -2.909033 -0.699713 0.414187 7 1 0 -3.750987 1.241436 0.843800 8 1 0 -1.821116 2.498241 -0.094424 9 1 0 -1.821219 -2.498053 -0.095594 10 1 0 -3.750993 -1.241610 0.843287 11 6 0 0.650708 -1.265397 -0.794096 12 6 0 0.650774 1.265802 -0.793229 13 16 0 1.638927 -0.000122 0.202009 14 1 0 0.757865 2.312995 -0.491951 15 1 0 0.993626 1.230120 -1.842068 16 1 0 0.993462 -1.229056 -1.842933 17 1 0 0.757746 -2.312778 -0.493461 18 8 0 3.029416 0.000463 -0.190122 19 8 0 1.377648 -0.001024 1.627228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400136 0.000000 3 C 2.415537 1.397317 0.000000 4 C 2.796920 2.441045 1.420452 0.000000 5 C 2.430480 2.820322 2.441017 1.397321 0.000000 6 C 1.399422 2.430469 2.796886 2.415552 1.400139 7 H 1.089346 2.158043 3.401841 3.885840 3.414701 8 H 2.162696 1.088123 2.161313 3.430502 3.908346 9 H 3.416020 3.908347 3.430482 2.161315 1.088124 10 H 2.159050 3.414689 3.885804 3.401852 2.158044 11 C 4.241936 3.707562 2.411121 1.489312 2.570437 12 C 3.801475 2.570388 1.489295 2.411108 3.707509 13 S 4.606383 3.751741 2.589463 2.589450 3.751679 14 H 4.107359 2.760892 2.181267 3.365797 4.546263 15 H 4.539171 3.310902 2.176440 2.868824 4.230621 16 H 4.903621 4.230565 2.868781 2.176438 3.310956 17 H 4.831631 4.546332 3.365803 2.181265 2.760938 18 O 6.009956 5.054084 3.836035 3.836214 5.054327 19 O 4.509690 3.906767 3.141062 3.140821 3.906298 6 7 8 9 10 6 C 0.000000 7 H 2.159053 0.000000 8 H 3.416015 2.486810 0.000000 9 H 2.162694 4.311641 4.996295 0.000000 10 H 1.089346 2.483046 4.311637 2.486801 0.000000 11 C 3.801540 5.323705 4.556800 2.849169 4.696441 12 C 4.241854 4.696377 2.849118 4.556759 5.323613 13 S 4.606343 5.568172 4.278035 4.277948 5.568103 14 H 4.831525 4.823092 2.616006 5.473112 5.894733 15 H 4.903640 5.452097 3.547557 4.987263 5.985982 16 H 4.539192 5.985955 4.987171 3.547672 5.452136 17 H 4.107442 5.894860 5.473177 2.616044 4.823176 18 O 6.010043 6.970142 5.456713 5.457122 6.970268 19 O 4.509464 5.334825 4.409365 4.408630 5.334470 11 12 13 14 15 11 C 0.000000 12 C 2.531200 0.000000 13 S 1.889372 1.889315 0.000000 14 H 3.592724 1.094920 2.570673 0.000000 15 H 2.728267 1.104030 2.471469 1.746716 0.000000 16 H 1.104020 2.728302 2.471577 3.798260 2.459176 17 H 1.094918 3.592706 2.570707 4.625773 3.798223 18 O 2.761420 2.760935 1.444724 3.255588 2.895760 19 O 2.826640 2.826979 1.448971 3.198395 3.701243 16 17 18 19 16 H 0.000000 17 H 1.746737 0.000000 18 O 2.896310 3.256314 0.000000 19 O 3.701038 3.197781 2.455830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888489 0.7346592 0.6772810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1608451180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000225 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692381010696E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-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 -0.000589778 -0.000609690 -0.003375655 2 6 0.001174683 0.000805319 -0.002137417 3 6 0.003524552 0.000475099 0.008944008 4 6 0.003528032 -0.000479087 0.008943706 5 6 0.001176831 -0.000804898 -0.002140788 6 6 -0.000588929 0.000609222 -0.003377641 7 1 -0.000013008 0.000037299 -0.000310177 8 1 -0.000049916 0.000066672 -0.000277149 9 1 -0.000049847 -0.000066589 -0.000277719 10 1 -0.000012963 -0.000037485 -0.000310633 11 6 0.011316893 0.006130413 0.017938989 12 6 0.011305603 -0.006132982 0.017935356 13 16 -0.021116983 0.000005334 -0.030452686 14 1 0.001248237 -0.000758073 0.002618908 15 1 -0.000062869 0.001374108 0.001054769 16 1 -0.000062327 -0.001373743 0.001053833 17 1 0.001249350 0.000756984 0.002618989 18 8 -0.007416825 -0.000016363 -0.003797447 19 8 -0.004560735 0.000018460 -0.014651245 ------------------------------------------------------------------- Cartesian Forces: Max 0.030452686 RMS 0.007132664 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978641 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15232 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909491 0.699268 0.411513 2 6 0 -1.822465 1.410942 -0.113428 3 6 0 -0.714740 0.710787 -0.594427 4 6 0 -0.714771 -0.710424 -0.594825 5 6 0 -1.822515 -1.410746 -0.114103 6 6 0 -2.909500 -0.699272 0.411206 7 1 0 -3.751332 1.241721 0.840254 8 1 0 -1.821638 2.498922 -0.097314 9 1 0 -1.821740 -2.498733 -0.098490 10 1 0 -3.751338 -1.241897 0.839736 11 6 0 0.659167 -1.261479 -0.779838 12 6 0 0.659224 1.261882 -0.778973 13 16 0 1.633007 -0.000120 0.193087 14 1 0 0.769015 2.306565 -0.466187 15 1 0 0.993366 1.244308 -1.832146 16 1 0 0.993207 -1.243240 -1.833022 17 1 0 0.768907 -2.306359 -0.467698 18 8 0 3.025063 0.000453 -0.192899 19 8 0 1.374565 -0.001013 1.618375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401310 0.000000 3 C 2.414327 1.395934 0.000000 4 C 2.795843 2.441090 1.421211 0.000000 5 C 2.431038 2.821689 2.441061 1.395937 0.000000 6 C 1.398539 2.431026 2.795806 2.414343 1.401314 7 H 1.089390 2.158396 3.400160 3.884716 3.415657 8 H 2.163581 1.088099 2.160965 3.431118 3.909704 9 H 3.416214 3.909704 3.431096 2.160967 1.088100 10 H 2.158750 3.415645 3.884678 3.400172 2.158397 11 C 4.242542 3.707349 2.410774 1.491844 2.573758 12 C 3.803882 2.573704 1.491825 2.410760 3.707293 13 S 4.601211 3.745042 2.576332 2.576315 3.744978 14 H 4.109156 2.764480 2.182769 3.364579 4.545151 15 H 4.534685 3.303129 2.175826 2.875704 4.234403 16 H 4.903297 4.234347 2.875660 2.175825 3.303185 17 H 4.830881 4.545223 3.364586 2.182767 2.764529 18 O 6.006046 5.049191 3.827784 3.827956 5.049426 19 O 4.505557 3.900483 3.125436 3.125196 3.900019 6 7 8 9 10 6 C 0.000000 7 H 2.158753 0.000000 8 H 3.416208 2.486626 0.000000 9 H 2.163579 4.312257 4.997655 0.000000 10 H 1.089391 2.483617 4.312253 2.486615 0.000000 11 C 3.803951 5.323834 4.556407 2.854809 4.698506 12 C 4.242457 4.698437 2.854751 4.556366 5.323738 13 S 4.601169 5.563462 4.273654 4.273565 5.563392 14 H 4.830770 4.824336 2.623843 5.471572 5.893268 15 H 4.903314 5.445538 3.536657 4.994071 5.986016 16 H 4.534708 5.985991 4.993977 3.536777 5.445580 17 H 4.109243 5.893401 5.471639 2.623885 4.824425 18 O 6.006129 6.966181 5.453622 5.454021 6.966303 19 O 4.505334 5.331481 4.405562 4.404838 5.331131 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 S 1.867076 1.867031 0.000000 14 H 3.583488 1.096016 2.549887 0.000000 15 H 2.738249 1.105049 2.461567 1.744869 0.000000 16 H 1.105039 2.738284 2.461667 3.810461 2.487548 17 H 1.096015 3.583471 2.549910 4.612924 3.810425 18 O 2.744892 2.744427 1.444578 3.237684 2.891730 19 O 2.802142 2.802480 1.448530 3.168124 3.688121 16 17 18 19 16 H 0.000000 17 H 1.744890 0.000000 18 O 2.892267 3.238384 0.000000 19 O 3.687913 3.167514 2.450481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062667 0.7373247 0.6783423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5375592724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722940875059E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-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 -0.000500346 -0.000411681 -0.003531164 2 6 0.001060967 0.000770169 -0.001654845 3 6 0.003531880 0.000424751 0.008529702 4 6 0.003535170 -0.000428427 0.008529208 5 6 0.001063312 -0.000770044 -0.001658147 6 6 -0.000499388 0.000411078 -0.003533278 7 1 -0.000054040 0.000020074 -0.000377882 8 1 -0.000050370 0.000063974 -0.000283864 9 1 -0.000050253 -0.000063891 -0.000284400 10 1 -0.000053977 -0.000020259 -0.000378324 11 6 0.008357700 0.002989885 0.015058274 12 6 0.008348247 -0.002991357 0.015057343 13 16 -0.015528705 0.000004698 -0.024785443 14 1 0.000938103 -0.000536621 0.002396314 15 1 -0.000025295 0.001392686 0.000995866 16 1 -0.000024759 -0.001392280 0.000994855 17 1 0.000939105 0.000535594 0.002396150 18 8 -0.006058226 -0.000015613 -0.004753171 19 8 -0.004929126 0.000017264 -0.012717194 ------------------------------------------------------------------- Cartesian Forces: Max 0.024785443 RMS 0.005830040 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002349783 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39634 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910006 0.698912 0.407794 2 6 0 -1.821428 1.411707 -0.114889 3 6 0 -0.711158 0.711183 -0.585870 4 6 0 -0.711185 -0.710823 -0.586269 5 6 0 -1.821475 -1.411511 -0.115567 6 6 0 -2.910014 -0.698917 0.407485 7 1 0 -3.752278 1.241868 0.835162 8 1 0 -1.822258 2.499689 -0.100784 9 1 0 -1.822358 -2.499500 -0.101966 10 1 0 -3.752283 -1.242047 0.834639 11 6 0 0.666422 -1.259817 -0.765617 12 6 0 0.666470 1.260219 -0.764751 13 16 0 1.628007 -0.000118 0.184514 14 1 0 0.778612 2.301542 -0.438098 15 1 0 0.993216 1.261546 -1.821182 16 1 0 0.993063 -1.260472 -1.822070 17 1 0 0.778516 -2.301347 -0.439612 18 8 0 3.020925 0.000441 -0.196944 19 8 0 1.370659 -0.001000 1.609314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402240 0.000000 3 C 2.412976 1.394724 0.000000 4 C 2.794696 2.441306 1.422007 0.000000 5 C 2.431603 2.823218 2.441274 1.394728 0.000000 6 C 1.397829 2.431590 2.794656 2.412993 1.402245 7 H 1.089434 2.158617 3.398437 3.883519 3.416476 8 H 2.164404 1.088074 2.160696 3.431847 3.911228 9 H 3.416529 3.911229 3.431824 2.160699 1.088075 10 H 2.158460 3.416463 3.883477 3.398448 2.158617 11 C 4.243153 3.708084 2.411405 1.493774 2.575889 12 C 3.805405 2.575831 1.493753 2.411389 3.708025 13 S 4.596962 3.739184 2.563422 2.563402 3.739118 14 H 4.109727 2.767033 2.184145 3.363896 4.544363 15 H 4.529904 3.294875 2.175726 2.884481 4.239910 16 H 4.903614 4.239855 2.884438 2.175725 3.294934 17 H 4.829580 4.544439 3.363905 2.184144 2.767086 18 O 6.002458 5.044480 3.819012 3.819177 5.044706 19 O 4.500847 3.893333 3.108054 3.107815 3.892875 6 7 8 9 10 6 C 0.000000 7 H 2.158463 0.000000 8 H 3.416523 2.486581 0.000000 9 H 2.164402 4.312846 4.999190 0.000000 10 H 1.089435 2.483915 4.312841 2.486569 0.000000 11 C 3.805479 5.324080 4.557348 2.858544 4.699583 12 C 4.243063 4.699510 2.858480 4.557306 5.323980 13 S 4.596920 5.559977 4.270219 4.270129 5.559908 14 H 4.829463 4.824216 2.630127 5.470652 5.891170 15 H 4.903628 5.438406 3.524154 5.002862 5.986745 16 H 4.529930 5.986723 5.002767 3.524280 5.438451 17 H 4.109818 5.891309 5.470721 2.630174 4.824310 18 O 6.002538 6.962949 5.450863 5.451249 6.963065 19 O 4.500627 5.328088 4.401432 4.400721 5.327744 11 12 13 14 15 11 C 0.000000 12 C 2.520036 0.000000 13 S 1.847765 1.847731 0.000000 14 H 3.578146 1.097101 2.531157 0.000000 15 H 2.752868 1.105807 2.453074 1.743722 0.000000 16 H 1.105798 2.752902 2.453166 3.827441 2.522018 17 H 1.097100 3.578131 2.531170 4.602889 3.827406 18 O 2.730443 2.730000 1.444205 3.221985 2.887929 19 O 2.778645 2.778982 1.447855 3.137532 3.674885 16 17 18 19 16 H 0.000000 17 H 1.743744 0.000000 18 O 2.888452 3.222656 0.000000 19 O 3.674676 3.136930 2.446619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224559 0.7400069 0.6792115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8895188300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748300533044E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 -0.000496165 -0.000266274 -0.003618128 2 6 0.000938188 0.000689152 -0.001176729 3 6 0.003347341 0.000365007 0.007937527 4 6 0.003350291 -0.000368275 0.007936769 5 6 0.000940650 -0.000689335 -0.001179930 6 6 -0.000495117 0.000265473 -0.003620283 7 1 -0.000097491 0.000005547 -0.000441285 8 1 -0.000047947 0.000056492 -0.000274574 9 1 -0.000047781 -0.000056420 -0.000275075 10 1 -0.000097408 -0.000005731 -0.000441705 11 6 0.005706689 0.000282907 0.012279241 12 6 0.005699377 -0.000283623 0.012280959 13 16 -0.010256864 0.000004393 -0.019364082 14 1 0.000630936 -0.000342322 0.002135192 15 1 -0.000035394 0.001391719 0.000907176 16 1 -0.000034915 -0.001391289 0.000906078 17 1 0.000631801 0.000341363 0.002134805 18 8 -0.004598147 -0.000014782 -0.005571591 19 8 -0.005038042 0.000015994 -0.010554365 ------------------------------------------------------------------- Cartesian Forces: Max 0.019364082 RMS 0.004651351 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002841920 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64021 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910690 0.698632 0.403226 2 6 0 -1.820342 1.412511 -0.116075 3 6 0 -0.707151 0.711581 -0.576352 4 6 0 -0.707176 -0.711225 -0.576752 5 6 0 -1.820387 -1.412315 -0.116757 6 6 0 -2.910697 -0.698638 0.402914 7 1 0 -3.754085 1.241866 0.828125 8 1 0 -1.822956 2.500496 -0.104696 9 1 0 -1.823054 -2.500306 -0.105885 10 1 0 -3.754089 -1.242047 0.827597 11 6 0 0.672182 -1.260740 -0.751685 12 6 0 0.672223 1.261141 -0.750816 13 16 0 1.624269 -0.000116 0.176539 14 1 0 0.785918 2.298211 -0.408084 15 1 0 0.992675 1.282130 -1.809427 16 1 0 0.992529 -1.281048 -1.810332 17 1 0 0.785834 -2.298030 -0.409607 18 8 0 3.017277 0.000427 -0.202516 19 8 0 1.365984 -0.000985 1.600395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402910 0.000000 3 C 2.411499 1.393683 0.000000 4 C 2.793480 2.441643 1.422807 0.000000 5 C 2.432127 2.824826 2.441610 1.393686 0.000000 6 C 1.397270 2.432113 2.793438 2.411516 1.402915 7 H 1.089476 2.158702 3.396699 3.882255 3.417114 8 H 2.165147 1.088047 2.160485 3.432631 3.912830 9 H 3.416921 3.912831 3.432608 2.160488 1.088048 10 H 2.158158 3.417100 3.882211 3.396711 2.158703 11 C 4.243811 3.709845 2.413163 1.495057 2.576627 12 C 3.805981 2.576565 1.495034 2.413145 3.709784 13 S 4.594072 3.734500 2.551251 2.551227 3.734432 14 H 4.108746 2.768091 2.185169 3.363701 4.543754 15 H 4.524662 3.285956 2.176099 2.895245 4.247173 16 H 4.904497 4.247118 2.895202 2.176100 3.286019 17 H 4.827522 4.543834 3.363713 2.185169 2.768147 18 O 5.999600 5.040239 3.810099 3.810255 5.040454 19 O 4.495845 3.885476 3.089315 3.089078 3.885025 6 7 8 9 10 6 C 0.000000 7 H 2.158162 0.000000 8 H 3.416914 2.486677 0.000000 9 H 2.165145 4.313364 5.000802 0.000000 10 H 1.089476 2.483913 4.313359 2.486664 0.000000 11 C 3.806058 5.324536 4.559737 2.860031 4.699612 12 C 4.243718 4.699535 2.859963 4.559695 5.324431 13 S 4.594028 5.558217 4.267964 4.267873 5.558147 14 H 4.827399 4.822417 2.634234 5.470267 5.888293 15 H 4.904508 5.430473 3.509744 5.013701 5.988082 16 H 4.524691 5.988063 5.013604 3.509876 5.430522 17 H 4.108842 5.888438 5.470338 2.634285 4.822517 18 O 5.999676 6.960943 5.448648 5.449018 6.961053 19 O 4.495629 5.325053 4.397054 4.396357 5.324716 11 12 13 14 15 11 C 0.000000 12 C 2.521882 0.000000 13 S 1.832278 1.832253 0.000000 14 H 3.577307 1.098137 2.515338 0.000000 15 H 2.772674 1.106249 2.446861 1.743253 0.000000 16 H 1.106240 2.772706 2.446945 3.849686 2.563178 17 H 1.098136 3.577294 2.515342 4.596241 3.849652 18 O 2.718749 2.718329 1.443660 3.209522 2.885123 19 O 2.756923 2.757256 1.447092 3.107534 3.662326 16 17 18 19 16 H 0.000000 17 H 1.743274 0.000000 18 O 2.885629 3.210160 0.000000 19 O 3.662115 3.106943 2.444843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3367729 0.7425859 0.6797997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1980924838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769221273592E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-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 -0.000591253 -0.000167013 -0.003629902 2 6 0.000790467 0.000572502 -0.000731735 3 6 0.002997270 0.000299511 0.007186641 4 6 0.002999728 -0.000302288 0.007185571 5 6 0.000792929 -0.000572996 -0.000734828 6 6 -0.000590162 0.000165971 -0.003631999 7 1 -0.000139916 -0.000004948 -0.000493007 8 1 -0.000042710 0.000045360 -0.000245369 9 1 -0.000042501 -0.000045308 -0.000245841 10 1 -0.000139817 0.000004764 -0.000493396 11 6 0.003584382 -0.001657023 0.009849112 12 6 0.003579258 0.001656765 0.009853020 13 16 -0.005785185 0.000004302 -0.014641588 14 1 0.000363257 -0.000197911 0.001851710 15 1 -0.000072742 0.001348552 0.000807518 16 1 -0.000072353 -0.001348118 0.000806350 17 1 0.000363968 0.000197029 0.001851146 18 8 -0.003192053 -0.000013931 -0.006157393 19 8 -0.004802566 0.000014781 -0.008386010 ------------------------------------------------------------------- Cartesian Forces: Max 0.014641588 RMS 0.003696665 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003448445 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88399 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911729 0.698415 0.397780 2 6 0 -1.819289 1.413287 -0.116873 3 6 0 -0.702958 0.711956 -0.566147 4 6 0 -0.702979 -0.711604 -0.566549 5 6 0 -1.819330 -1.413093 -0.117560 6 6 0 -2.911734 -0.698423 0.397464 7 1 0 -3.756997 1.241731 0.818928 8 1 0 -1.823684 2.501267 -0.108683 9 1 0 -1.823777 -2.501076 -0.109881 10 1 0 -3.756999 -1.241916 0.818392 11 6 0 0.676362 -1.264062 -0.738262 12 6 0 0.676396 1.264463 -0.737386 13 16 0 1.622007 -0.000114 0.169374 14 1 0 0.790533 2.296511 -0.377063 15 1 0 0.991344 1.305567 -1.797193 16 1 0 0.991204 -1.304478 -1.798118 17 1 0 0.790460 -2.296344 -0.378597 18 8 0 3.014378 0.000412 -0.209696 19 8 0 1.360861 -0.000969 1.592030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403330 0.000000 3 C 2.409981 1.392806 0.000000 4 C 2.792250 2.442032 1.423561 0.000000 5 C 2.432566 2.826380 2.441997 1.392809 0.000000 6 C 1.396838 2.432550 2.792205 2.409999 1.403335 7 H 1.089512 2.158673 3.395033 3.880991 3.417551 8 H 2.165784 1.088020 2.160308 3.433389 3.914372 9 H 3.417324 3.914373 3.433365 2.160311 1.088020 10 H 2.157842 3.417535 3.880945 3.395045 2.158673 11 C 4.244562 3.712492 2.415946 1.495753 2.576036 12 C 3.805740 2.575972 1.495729 2.415927 3.712430 13 S 4.592915 3.731241 2.540373 2.540346 3.731171 14 H 4.106219 2.767482 2.185654 3.363814 4.543114 15 H 4.518907 3.276391 2.176811 2.907610 4.255839 16 H 4.905755 4.255784 2.907566 2.176813 3.276457 17 H 4.824682 4.543199 3.363829 2.185655 2.767540 18 O 5.997914 5.036782 3.801570 3.801717 5.036984 19 O 4.491147 3.877348 3.070071 3.069837 3.876906 6 7 8 9 10 6 C 0.000000 7 H 2.157846 0.000000 8 H 3.417317 2.486885 0.000000 9 H 2.165781 4.313773 5.002344 0.000000 10 H 1.089513 2.483647 4.313768 2.486871 0.000000 11 C 3.805819 5.325271 4.563365 2.859329 4.698761 12 C 4.244465 4.698682 2.859257 4.563323 5.325164 13 S 4.592871 5.558577 4.266967 4.266874 5.558506 14 H 4.824552 4.819024 2.635922 5.470178 5.884694 15 H 4.905764 5.421707 3.493586 5.026178 5.989801 16 H 4.518939 5.989785 5.026079 3.493724 5.421759 17 H 4.106320 5.884846 5.470254 2.635974 4.819127 18 O 5.997984 6.960636 5.447139 5.447490 6.960739 19 O 4.490935 5.323013 4.392600 4.391919 5.322683 11 12 13 14 15 11 C 0.000000 12 C 2.528525 0.000000 13 S 1.820882 1.820865 0.000000 14 H 3.580668 1.099083 2.502884 0.000000 15 H 2.797060 1.106377 2.443343 1.743291 0.000000 16 H 1.106369 2.797090 2.443420 3.876440 2.610045 17 H 1.099083 3.580655 2.502881 4.592856 3.876408 18 O 2.710091 2.709694 1.443050 3.200870 2.883789 19 O 2.737554 2.737880 1.446425 3.079126 3.651083 16 17 18 19 16 H 0.000000 17 H 1.743312 0.000000 18 O 2.884277 3.201472 0.000000 19 O 3.650874 3.078551 2.445472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3488909 0.7449052 0.6800346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4491011319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786646655361E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-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 -0.000775634 -0.000103792 -0.003574446 2 6 0.000611207 0.000438516 -0.000351893 3 6 0.002539005 0.000233862 0.006341464 4 6 0.002540885 -0.000236098 0.006340069 5 6 0.000613534 -0.000439291 -0.000354891 6 6 -0.000774573 0.000102492 -0.003576393 7 1 -0.000176612 -0.000010907 -0.000526518 8 1 -0.000035461 0.000032930 -0.000197365 9 1 -0.000035222 -0.000032911 -0.000197815 10 1 -0.000176502 0.000010724 -0.000526865 11 6 0.002099939 -0.002681459 0.007927045 12 6 0.002096721 0.002681489 0.007932352 13 16 -0.002440270 0.000004200 -0.010901627 14 1 0.000166843 -0.000112432 0.001570808 15 1 -0.000112168 0.001251033 0.000712710 16 1 -0.000111882 -0.001250609 0.000711519 17 1 0.000167401 0.000111634 0.001570135 18 8 -0.002006618 -0.000013115 -0.006446512 19 8 -0.004190595 0.000013734 -0.006451779 ------------------------------------------------------------------- Cartesian Forces: Max 0.010901627 RMS 0.002991213 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004195314 at pt 36 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 = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12782 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913343 0.698246 0.391480 2 6 0 -1.818386 1.413970 -0.117217 3 6 0 -0.698857 0.712286 -0.555602 4 6 0 -0.698875 -0.711938 -0.556006 5 6 0 -1.818423 -1.413777 -0.117908 6 6 0 -2.913346 -0.698256 0.391162 7 1 0 -3.761177 1.241513 0.807579 8 1 0 -1.824385 2.501935 -0.112237 9 1 0 -1.824473 -2.501744 -0.113444 10 1 0 -3.761176 -1.241702 0.807037 11 6 0 0.679181 -1.269066 -0.725362 12 6 0 0.679210 1.269467 -0.724476 13 16 0 1.621185 -0.000111 0.163072 14 1 0 0.792717 2.295963 -0.345988 15 1 0 0.989110 1.330705 -1.784681 16 1 0 0.988974 -1.329606 -1.785630 17 1 0 0.792654 -2.295810 -0.347539 18 8 0 3.012328 0.000395 -0.218375 19 8 0 1.355855 -0.000951 1.584484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403554 0.000000 3 C 2.408549 1.392081 0.000000 4 C 2.791096 2.442402 1.424224 0.000000 5 C 2.432893 2.827748 2.442366 1.392083 0.000000 6 C 1.396502 2.432876 2.791049 2.408567 1.403559 7 H 1.089541 2.158570 3.393545 3.879823 3.417804 8 H 2.166300 1.087992 2.160145 3.434047 3.915721 9 H 3.417678 3.915721 3.434022 2.160148 1.087993 10 H 2.157523 3.417787 3.879775 3.393556 2.158570 11 C 4.245454 3.715692 2.419414 1.496032 2.574483 12 C 3.805008 2.574419 1.496007 2.419394 3.715629 13 S 4.593671 3.729455 2.531125 2.531096 3.729383 14 H 4.102613 2.765521 2.185580 3.363988 4.542273 15 H 4.512740 3.266405 2.177684 2.920843 4.265273 16 H 4.907144 4.265218 2.920798 2.177687 3.266474 17 H 4.821300 4.542362 3.364007 2.185582 2.765581 18 O 5.997707 5.034305 3.793864 3.794000 5.034494 19 O 4.487559 3.869573 3.051314 3.051084 3.869142 6 7 8 9 10 6 C 0.000000 7 H 2.157528 0.000000 8 H 3.417670 2.487144 0.000000 9 H 2.166297 4.314056 5.003679 0.000000 10 H 1.089542 2.483215 4.314051 2.487129 0.000000 11 C 3.805088 5.326320 4.567736 2.856960 4.697421 12 C 4.245355 4.697341 2.856887 4.567694 5.326212 13 S 4.593626 5.561190 4.267081 4.266988 5.561119 14 H 4.821165 4.814616 2.635581 5.470078 5.880687 15 H 4.907151 5.412300 3.476291 5.039539 5.991619 16 H 4.512773 5.991604 5.039438 3.476434 5.412354 17 H 4.102718 5.880844 5.470157 2.635633 4.814723 18 O 5.997771 6.962278 5.446353 5.446682 6.962372 19 O 4.487352 5.322716 4.388306 4.387643 5.322395 11 12 13 14 15 11 C 0.000000 12 C 2.538533 0.000000 13 S 1.812990 1.812977 0.000000 14 H 3.586955 1.099923 2.493483 0.000000 15 H 2.824363 1.106266 2.442199 1.743597 0.000000 16 H 1.106257 2.824390 2.442270 3.905871 2.660311 17 H 1.099923 3.586942 2.493475 4.591773 3.905841 18 O 2.704097 2.703723 1.442491 3.195714 2.883826 19 O 2.720550 2.720865 1.445965 3.052812 3.641303 16 17 18 19 16 H 0.000000 17 H 1.743617 0.000000 18 O 2.884294 3.196278 0.000000 19 O 3.641098 3.052259 2.448306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3590856 0.7468319 0.6798878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6405943928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801373263076E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 -0.001012995 -0.000065400 -0.003472736 2 6 0.000407546 0.000307059 -0.000057202 3 6 0.002042783 0.000175625 0.005488639 4 6 0.002044081 -0.000177303 0.005486967 5 6 0.000409632 -0.000308066 -0.000060141 6 6 -0.001012024 0.000063877 -0.003474475 7 1 -0.000204089 -0.000013045 -0.000540010 8 1 -0.000028057 0.000021693 -0.000138118 9 1 -0.000027805 -0.000021708 -0.000138559 10 1 -0.000203975 0.000012865 -0.000540306 11 6 0.001182470 -0.002928057 0.006498271 12 6 0.001180693 0.002928313 0.006504137 13 16 -0.000217809 0.000003942 -0.008121743 14 1 0.000048735 -0.000075512 0.001313440 15 1 -0.000137023 0.001106966 0.000629551 16 1 -0.000136820 -0.001106553 0.000628394 17 1 0.000049155 0.000074801 0.001312723 18 8 -0.001132002 -0.000012357 -0.006445772 19 8 -0.003252497 0.000012861 -0.004873061 ------------------------------------------------------------------- Cartesian Forces: Max 0.008121743 RMS 0.002479581 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005016397 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37180 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915748 0.698108 0.384334 2 6 0 -1.817762 1.414517 -0.117100 3 6 0 -0.695074 0.712564 -0.544962 4 6 0 -0.695089 -0.712218 -0.545370 5 6 0 -1.817795 -1.414326 -0.117798 6 6 0 -2.915749 -0.698121 0.384012 7 1 0 -3.766710 1.241272 0.794194 8 1 0 -1.825041 2.502460 -0.114898 9 1 0 -1.825123 -2.502270 -0.116116 10 1 0 -3.766707 -1.241465 0.793645 11 6 0 0.681008 -1.274878 -0.712820 12 6 0 0.681035 1.275280 -0.711921 13 16 0 1.621600 -0.000108 0.157554 14 1 0 0.793179 2.295925 -0.315482 15 1 0 0.986103 1.356256 -1.771944 16 1 0 0.985971 -1.355145 -1.772919 17 1 0 0.793125 -2.295787 -0.317052 18 8 0 3.011052 0.000376 -0.228361 19 8 0 1.351652 -0.000932 1.577841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403656 0.000000 3 C 2.407321 1.391487 0.000000 4 C 2.790106 2.442706 1.424781 0.000000 5 C 2.433108 2.828843 2.442669 1.391489 0.000000 6 C 1.396229 2.433090 2.790058 2.407339 1.403661 7 H 1.089564 2.158441 3.392318 3.878841 3.417923 8 H 2.166694 1.087970 2.159980 3.434567 3.916794 9 H 3.417943 3.916794 3.434542 2.159982 1.087970 10 H 2.157222 3.417906 3.878792 3.392329 2.158441 11 C 4.246536 3.719083 2.423159 1.496085 2.572452 12 C 3.804175 2.572389 1.496061 2.423139 3.719020 13 S 4.596353 3.729049 2.523570 2.523539 3.728976 14 H 4.098646 2.762834 2.185084 3.364032 4.541170 15 H 4.506344 3.256312 2.178573 2.934191 4.274830 16 H 4.908462 4.274773 2.934145 2.178576 3.256383 17 H 4.817789 4.541263 3.364053 2.185087 2.762893 18 O 5.999098 5.032854 3.787191 3.787317 5.033027 19 O 4.485958 3.862836 3.033884 3.033662 3.862417 6 7 8 9 10 6 C 0.000000 7 H 2.157227 0.000000 8 H 3.417935 2.487393 0.000000 9 H 2.166691 4.314225 5.004731 0.000000 10 H 1.089564 2.482737 4.314220 2.487377 0.000000 11 C 3.804254 5.327691 4.572316 2.853636 4.696032 12 C 4.246438 4.695953 2.853564 4.572275 5.327583 13 S 4.596307 5.565987 4.268069 4.267974 5.565916 14 H 4.817650 4.810017 2.634003 5.469728 5.876721 15 H 4.908469 5.402548 3.458630 5.053018 5.993297 16 H 4.506379 5.993281 5.052914 3.458777 5.402603 17 H 4.098753 5.876883 5.469812 2.634053 4.810126 18 O 5.999156 6.965881 5.446200 5.446506 6.965965 19 O 4.485757 5.324922 4.384486 4.383844 5.324610 11 12 13 14 15 11 C 0.000000 12 C 2.550158 0.000000 13 S 1.807568 1.807558 0.000000 14 H 3.594592 1.100662 2.486325 0.000000 15 H 2.852665 1.106017 2.442651 1.743984 0.000000 16 H 1.106009 2.852689 2.442719 3.935937 2.711402 17 H 1.100662 3.594580 2.486315 4.591712 3.935908 18 O 2.700015 2.699665 1.442050 3.193132 2.884697 19 O 2.705519 2.705819 1.445714 3.028549 3.632719 16 17 18 19 16 H 0.000000 17 H 1.744003 0.000000 18 O 2.885143 3.193655 0.000000 19 O 3.632521 3.028025 2.452749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680101 0.7482824 0.6793632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7797533587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813933053636E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-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 -0.001256813 -0.000042457 -0.003347024 2 6 0.000195262 0.000192177 0.000149718 3 6 0.001564846 0.000129854 0.004699363 4 6 0.001565654 -0.000131012 0.004697522 5 6 0.000197057 -0.000193325 0.000146788 6 6 -0.001255978 0.000040780 -0.003348548 7 1 -0.000221443 -0.000012812 -0.000536849 8 1 -0.000022735 0.000012903 -0.000078386 9 1 -0.000022484 -0.000012952 -0.000078830 10 1 -0.000221332 0.000012639 -0.000537096 11 6 0.000656779 -0.002692136 0.005434941 12 6 0.000655969 0.002692599 0.005440717 13 16 0.001123978 0.000003512 -0.006084265 14 1 -0.000008469 -0.000067293 0.001087899 15 1 -0.000144823 0.000937931 0.000556787 16 1 -0.000144677 -0.000937527 0.000555710 17 1 -0.000008162 0.000066665 0.001087188 18 8 -0.000556854 -0.000011628 -0.006220611 19 8 -0.002095776 0.000012082 -0.003625024 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220611 RMS 0.002092841 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005770056 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61585 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919118 0.697989 0.376315 2 6 0 -1.817540 1.414909 -0.116563 3 6 0 -0.691766 0.712791 -0.534351 4 6 0 -0.691780 -0.712448 -0.534764 5 6 0 -1.817568 -1.414721 -0.117268 6 6 0 -2.919117 -0.698006 0.375990 7 1 0 -3.773632 1.241054 0.778891 8 1 0 -1.825695 2.502834 -0.116382 9 1 0 -1.825769 -2.502646 -0.117613 10 1 0 -3.773626 -1.241253 0.778336 11 6 0 0.682160 -1.280781 -0.700479 12 6 0 0.682186 1.281183 -0.699567 13 16 0 1.623016 -0.000105 0.152732 14 1 0 0.792650 2.295883 -0.285949 15 1 0 0.982532 1.381109 -1.759009 16 1 0 0.982402 -1.379984 -1.760010 17 1 0 0.792603 -2.295760 -0.287542 18 8 0 3.010390 0.000355 -0.239459 19 8 0 1.348978 -0.000910 1.572135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403702 0.000000 3 C 2.406373 1.391001 0.000000 4 C 2.789342 2.442923 1.425239 0.000000 5 C 2.433224 2.829630 2.442887 1.391003 0.000000 6 C 1.395995 2.433206 2.789295 2.406390 1.403707 7 H 1.089579 2.158324 3.391396 3.878102 3.417957 8 H 2.166977 1.087955 2.159802 3.434944 3.917563 9 H 3.418105 3.917564 3.434919 2.159804 1.087956 10 H 2.156956 3.417940 3.878053 3.391406 2.158323 11 C 4.247849 3.722392 2.426850 1.496054 2.570354 12 C 3.803555 2.570293 1.496032 2.426831 3.722331 13 S 4.600903 3.729907 2.517642 2.517611 3.729833 14 H 4.095006 2.760053 2.184347 3.363851 4.539854 15 H 4.499904 3.246409 2.179383 2.947046 4.283987 16 H 4.909554 4.283926 2.946997 2.179386 3.246482 17 H 4.814573 4.539950 3.363874 2.184351 2.760112 18 O 6.002078 5.032393 3.781598 3.781714 5.032550 19 O 4.487214 3.857860 3.018491 3.018278 3.857455 6 7 8 9 10 6 C 0.000000 7 H 2.156961 0.000000 8 H 3.418096 2.487581 0.000000 9 H 2.166974 4.314300 5.005480 0.000000 10 H 1.089580 2.482307 4.314295 2.487566 0.000000 11 C 3.803631 5.329379 4.576707 2.849982 4.694943 12 C 4.247753 4.694866 2.849912 4.576666 5.329272 13 S 4.600857 5.572824 4.269746 4.269650 5.572752 14 H 4.814431 4.805983 2.631978 5.469034 5.873236 15 H 4.909563 5.392741 3.441312 5.065994 5.994659 16 H 4.499938 5.994642 5.065886 3.441463 5.392796 17 H 4.095114 5.873401 5.469121 2.632024 4.806093 18 O 6.002128 6.971322 5.446583 5.446861 6.971397 19 O 4.487020 5.330370 4.381595 4.380976 5.330069 11 12 13 14 15 11 C 0.000000 12 C 2.561964 0.000000 13 S 1.803693 1.803684 0.000000 14 H 3.602300 1.101316 2.480627 0.000000 15 H 2.880341 1.105717 2.443916 1.744354 0.000000 16 H 1.105709 2.880362 2.443979 3.964954 2.761094 17 H 1.101316 3.602288 2.480616 4.591643 3.964928 18 O 2.697129 2.696805 1.441743 3.192175 2.885779 19 O 2.692116 2.692398 1.445615 3.006199 3.625021 16 17 18 19 16 H 0.000000 17 H 1.744372 0.000000 18 O 2.886199 3.192654 0.000000 19 O 3.624833 3.005709 2.458082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762686 0.7492022 0.6784722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8745541005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000256 0.000000 0.000565 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824696854116E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 -0.001467630 -0.000028358 -0.003212462 2 6 -0.000009282 0.000100786 0.000277040 3 6 0.001138798 0.000096601 0.004014433 4 6 0.001139234 -0.000097313 0.004012535 5 6 -0.000007775 -0.000101993 0.000274085 6 6 -0.001466945 0.000026637 -0.003213819 7 1 -0.000229600 -0.000011644 -0.000522743 8 1 -0.000021050 0.000006556 -0.000027629 9 1 -0.000020812 -0.000006628 -0.000028082 10 1 -0.000229499 0.000011473 -0.000522949 11 6 0.000354764 -0.002246928 0.004608337 12 6 0.000354555 0.002247562 0.004613619 13 16 0.001867426 0.000002989 -0.004559143 14 1 -0.000029583 -0.000069752 0.000894148 15 1 -0.000141144 0.000766655 0.000490347 16 1 -0.000141030 -0.000766262 0.000489378 17 1 -0.000029366 0.000069200 0.000893478 18 8 -0.000216080 -0.000010878 -0.005856365 19 8 -0.000844982 0.000011296 -0.002624209 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856365 RMS 0.001791835 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006345628 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85989 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923540 0.697880 0.367419 2 6 0 -1.817824 1.415150 -0.115687 3 6 0 -0.689044 0.712976 -0.523837 4 6 0 -0.689057 -0.712634 -0.524255 5 6 0 -1.817849 -1.414965 -0.116400 6 6 0 -2.923537 -0.697903 0.367089 7 1 0 -3.781907 1.240889 0.761819 8 1 0 -1.826448 2.503066 -0.116634 9 1 0 -1.826515 -2.502881 -0.117880 10 1 0 -3.781897 -1.241093 0.761257 11 6 0 0.682823 -1.286292 -0.688308 12 6 0 0.682849 1.286696 -0.687382 13 16 0 1.625223 -0.000103 0.148571 14 1 0 0.791643 2.295555 -0.257807 15 1 0 0.978564 1.404360 -1.745999 16 1 0 0.978436 -1.403221 -1.747027 17 1 0 0.791602 -2.295446 -0.259425 18 8 0 3.010165 0.000333 -0.251457 19 8 0 1.348533 -0.000887 1.567450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403736 0.000000 3 C 2.405730 1.390604 0.000000 4 C 2.788825 2.443053 1.425610 0.000000 5 C 2.433259 2.830115 2.443018 1.390606 0.000000 6 C 1.395784 2.433242 2.788779 2.405746 1.403741 7 H 1.089589 2.158241 3.390782 3.877622 3.417946 8 H 2.167166 1.087950 2.159612 3.435191 3.918040 9 H 3.418165 3.918041 3.435167 2.159614 1.087951 10 H 2.156734 3.417929 3.877576 3.390792 2.158240 11 C 4.249394 3.725442 2.430255 1.496012 2.568461 12 C 3.803333 2.568404 1.495992 2.430238 3.725383 13 S 4.607203 3.731936 2.513254 2.513223 3.731861 14 H 4.092194 2.757649 2.183520 3.363431 4.538436 15 H 4.493558 3.236946 2.180048 2.958933 4.292332 16 H 4.910288 4.292267 2.958880 2.180050 3.237019 17 H 4.811987 4.538534 3.363455 2.183525 2.757705 18 O 6.006532 5.032854 3.777062 3.777166 5.032994 19 O 4.492099 3.855377 3.005795 3.005593 3.854989 6 7 8 9 10 6 C 0.000000 7 H 2.156739 0.000000 8 H 3.418156 2.487687 0.000000 9 H 2.167163 4.314306 5.005946 0.000000 10 H 1.089589 2.481981 4.314301 2.487672 0.000000 11 C 3.803406 5.331352 4.580664 2.846446 4.694359 12 C 4.249301 4.694286 2.846380 4.580626 5.331250 13 S 4.607157 5.581504 4.272027 4.271930 5.581432 14 H 4.811845 4.803053 2.630094 5.468026 5.870574 15 H 4.910300 5.383117 3.424920 5.077969 5.995560 16 H 4.493591 5.995539 5.077857 3.425073 5.383173 17 H 4.092301 5.870740 5.468116 2.630133 4.803160 18 O 6.006576 6.978391 5.447447 5.447696 6.978455 19 O 4.491913 5.339706 4.380231 4.379639 5.339417 11 12 13 14 15 11 C 0.000000 12 C 2.572988 0.000000 13 S 1.800768 1.800760 0.000000 14 H 3.609265 1.101892 2.475892 0.000000 15 H 2.906163 1.105424 2.445420 1.744672 0.000000 16 H 1.105417 2.906179 2.445478 3.991692 2.807581 17 H 1.101892 3.609255 2.475881 4.591001 3.991670 18 O 2.694951 2.694654 1.441557 3.192166 2.886581 19 O 2.680276 2.680536 1.445606 2.985856 3.618085 16 17 18 19 16 H 0.000000 17 H 1.744688 0.000000 18 O 2.886973 3.192599 0.000000 19 O 3.617910 2.985406 2.463625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3841944 0.7495536 0.6772296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9297285284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833992352644E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-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 -0.001621541 -0.000018848 -0.003076792 2 6 -0.000193491 0.000034538 0.000337190 3 6 0.000780122 0.000072734 0.003448521 4 6 0.000780306 -0.000073110 0.003446659 5 6 -0.000192242 -0.000035717 0.000334188 6 6 -0.001621001 0.000017177 -0.003078044 7 1 -0.000230233 -0.000010469 -0.000502861 8 1 -0.000023268 0.000002104 0.000008729 9 1 -0.000023050 -0.000002189 0.000008263 10 1 -0.000230145 0.000010320 -0.000503043 11 6 0.000165069 -0.001768831 0.003940707 12 6 0.000165203 0.001769563 0.003945292 13 16 0.002234918 0.000002467 -0.003385994 14 1 -0.000033936 -0.000071607 0.000730839 15 1 -0.000132236 0.000609871 0.000427660 16 1 -0.000132138 -0.000609499 0.000426814 17 1 -0.000033786 0.000071126 0.000730231 18 8 -0.000039252 -0.000010065 -0.005432719 19 8 0.000380700 0.000010436 -0.001805640 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432719 RMS 0.001562319 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006616913 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10387 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895892 0.725181 0.426841 2 6 0 -1.846319 1.414351 -0.077221 3 6 0 -0.697408 0.732924 -0.667177 4 6 0 -0.697485 -0.732545 -0.667600 5 6 0 -1.846382 -1.414168 -0.077844 6 6 0 -2.895918 -0.725173 0.426531 7 1 0 -3.763492 1.231344 0.849009 8 1 0 -1.828277 2.504230 -0.077287 9 1 0 -1.828337 -2.504048 -0.078293 10 1 0 -3.763502 -1.231483 0.848556 11 6 0 0.429209 -1.421670 -1.024102 12 6 0 0.429411 1.422169 -1.023145 13 16 0 1.775412 -0.000155 0.359299 14 1 0 0.543927 2.476108 -0.797594 15 1 0 1.142375 1.089786 -1.772113 16 1 0 1.142281 -1.088856 -1.772781 17 1 0 0.543659 -2.475746 -0.799242 18 8 0 3.084154 0.000594 -0.202203 19 8 0 1.377157 -0.001171 1.724248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353011 0.000000 3 C 2.455660 1.460269 0.000000 4 C 2.855829 2.505500 1.465469 0.000000 5 C 2.435774 2.828519 2.505486 1.460270 0.000000 6 C 1.450354 2.435772 2.855817 2.455664 1.353010 7 H 1.089567 2.137042 3.456605 3.944282 3.396042 8 H 2.135173 1.090029 2.182741 3.479062 3.918440 9 H 3.438424 3.918441 3.479048 2.182735 1.090030 10 H 2.181542 3.396040 3.944271 3.456607 2.137040 11 C 4.215508 3.757343 2.457425 1.368001 2.464503 12 C 3.694034 2.464504 1.368025 2.457458 3.757344 13 S 4.727765 3.912584 2.775950 2.775993 3.912534 14 H 4.049363 2.712847 2.143971 3.442885 4.622323 15 H 4.612584 3.451129 2.175554 2.815301 4.251235 16 H 4.943269 4.251200 2.815262 2.175574 3.451195 17 H 4.855896 4.622355 3.442856 2.143949 2.712869 18 O 6.056540 5.130681 3.879784 3.880062 5.131004 19 O 4.524357 3.954718 3.249867 3.249613 3.954150 6 7 8 9 10 6 C 0.000000 7 H 2.181543 0.000000 8 H 3.438420 2.494659 0.000000 9 H 2.135176 4.307885 5.008279 0.000000 10 H 1.089567 2.462827 4.307880 2.494662 0.000000 11 C 3.694038 5.303374 4.626597 2.676305 4.595851 12 C 4.215501 4.595847 2.676314 4.626592 5.303362 13 S 4.727737 5.695250 4.410117 4.409986 5.695183 14 H 4.855844 4.776463 2.479311 5.563002 5.916924 15 H 4.943270 5.563978 3.701062 4.960826 6.026925 16 H 4.612623 6.026917 4.960765 3.701166 5.564033 17 H 4.049410 5.916993 5.563044 2.479301 4.776512 18 O 6.056675 7.036338 5.515050 5.515537 7.036512 19 O 4.524094 5.358303 4.449424 4.448454 5.357880 11 12 13 14 15 11 C 0.000000 12 C 2.843839 0.000000 13 S 2.397242 2.397056 0.000000 14 H 3.906039 1.083871 2.997805 0.000000 15 H 2.715794 1.086163 2.476212 1.797142 0.000000 16 H 1.086166 2.715767 2.476265 3.744061 2.178643 17 H 1.083853 3.906012 2.997997 4.951855 3.744056 18 O 3.122032 3.121295 1.424110 3.596584 2.724236 19 O 3.235715 3.236091 1.421863 3.631924 3.670129 16 17 18 19 16 H 0.000000 17 H 1.797105 0.000000 18 O 2.724791 3.597614 0.000000 19 O 3.669800 3.631287 2.573918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898185 0.6992707 0.6531994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4182720020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001361 0.000001 -0.009349 Rot= 1.000000 0.000003 -0.000432 0.000001 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376791887675E-02 A.U. after 20 cycles NFock= 19 Conv=0.54D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060790 -0.000022149 0.000108000 2 6 0.000008688 0.000130966 0.000077637 3 6 -0.000159678 0.000129137 -0.000133202 4 6 -0.000162588 -0.000112247 -0.000130095 5 6 0.000006527 -0.000134714 0.000073878 6 6 -0.000057361 0.000022067 0.000115512 7 1 0.000001785 -0.000008969 0.000016251 8 1 -0.000014519 0.000010182 0.000025064 9 1 -0.000016650 -0.000010335 0.000022659 10 1 0.000001286 0.000008739 0.000015251 11 6 -0.001465160 -0.001539985 -0.002368798 12 6 -0.001492730 0.001538847 -0.002364489 13 16 0.003918284 -0.000003670 0.004257059 14 1 -0.000257787 0.000142038 -0.000379190 15 1 -0.000081756 0.000109045 0.000232577 16 1 -0.000089924 -0.000108063 0.000230712 17 1 -0.000258747 -0.000150784 -0.000376376 18 8 0.000429878 -0.000003760 -0.000401615 19 8 -0.000248758 0.000003655 0.000979163 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257059 RMS 0.000990875 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 = 0.000003781 at pt 21 Maximum DWI gradient std dev = 0.055520518 at pt 20 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895720 0.725959 0.427284 2 6 0 -1.847329 1.414891 -0.076198 3 6 0 -0.696093 0.735077 -0.668714 4 6 0 -0.696154 -0.734679 -0.669131 5 6 0 -1.847388 -1.414708 -0.076847 6 6 0 -2.895735 -0.725959 0.426980 7 1 0 -3.763708 1.230994 0.850033 8 1 0 -1.829156 2.504865 -0.075888 9 1 0 -1.829247 -2.504683 -0.076993 10 1 0 -3.763713 -1.231150 0.849564 11 6 0 0.417737 -1.429939 -1.037141 12 6 0 0.417897 1.430460 -1.036198 13 16 0 1.783921 -0.000167 0.368566 14 1 0 0.527457 2.486890 -0.820767 15 1 0 1.147747 1.089146 -1.763933 16 1 0 1.147580 -1.088211 -1.764677 17 1 0 0.527219 -2.486508 -0.822366 18 8 0 3.086180 0.000573 -0.203910 19 8 0 1.376171 -0.001151 1.728717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351756 0.000000 3 C 2.457571 1.462384 0.000000 4 C 2.858965 2.509467 1.469756 0.000000 5 C 2.436310 2.829599 2.509454 1.462388 0.000000 6 C 1.451918 2.436305 2.858950 2.457578 1.351758 7 H 1.089578 2.136406 3.458727 3.947356 3.395752 8 H 2.134302 1.090125 2.183443 3.482855 3.919616 9 H 3.439289 3.919616 3.482846 2.183447 1.090126 10 H 2.182203 3.395746 3.947341 3.458733 2.136406 11 C 4.215618 3.761249 2.462448 1.363661 2.460322 12 C 3.690279 2.460303 1.363662 2.462453 3.761230 13 S 4.736006 3.922522 2.786935 2.786951 3.922464 14 H 4.046807 2.709828 2.142205 3.449452 4.627717 15 H 4.613346 3.453265 2.173618 2.815120 4.252808 16 H 4.944106 4.252759 2.815074 2.173605 3.453288 17 H 4.857786 4.627760 3.449451 2.142202 2.709855 18 O 6.058689 5.133820 3.880867 3.881118 5.134126 19 O 4.524541 3.956494 3.253304 3.253040 3.955949 6 7 8 9 10 6 C 0.000000 7 H 2.182205 0.000000 8 H 3.439286 2.494507 0.000000 9 H 2.134302 4.307761 5.009548 0.000000 10 H 1.089578 2.462144 4.307758 2.494504 0.000000 11 C 3.690302 5.303440 4.631978 2.669437 4.591698 12 C 4.215588 4.591674 2.669417 4.631963 5.303406 13 S 4.735965 5.702961 4.418943 4.418836 5.702887 14 H 4.857726 4.773148 2.471597 5.569834 5.918442 15 H 4.944133 5.565549 3.703473 4.962244 6.027982 16 H 4.613348 6.027949 4.962173 3.703534 5.565562 17 H 4.046852 5.918514 5.569878 2.471608 4.773193 18 O 6.058809 7.038870 5.518007 5.518499 7.039032 19 O 4.524272 5.358043 4.450937 4.450052 5.357631 11 12 13 14 15 11 C 0.000000 12 C 2.860399 0.000000 13 S 2.426257 2.426124 0.000000 14 H 3.924335 1.083724 3.029631 0.000000 15 H 2.721568 1.085714 2.477675 1.796666 0.000000 16 H 1.085705 2.721548 2.477800 3.749248 2.177357 17 H 1.083722 3.924324 3.029771 4.973398 3.749254 18 O 3.140259 3.139588 1.422535 3.620683 2.715913 19 O 3.257300 3.257692 1.419955 3.662040 3.665997 16 17 18 19 16 H 0.000000 17 H 1.796672 0.000000 18 O 2.716544 3.621649 0.000000 19 O 3.665754 3.661385 2.580539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744410 0.6972406 0.6517187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1105591290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000257 0.000000 -0.000269 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318042844123E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.06D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.93D-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 -0.000025246 0.000083070 0.000164755 2 6 -0.000142761 0.000160400 0.000196020 3 6 0.000053154 0.000358962 -0.000334345 4 6 0.000054579 -0.000357629 -0.000334692 5 6 -0.000142083 -0.000160383 0.000193352 6 6 -0.000024544 -0.000084322 0.000163531 7 1 -0.000002578 -0.000010850 0.000024706 8 1 -0.000021110 0.000013920 0.000035727 9 1 -0.000021042 -0.000013940 0.000035260 10 1 -0.000002478 0.000010618 0.000024599 11 6 -0.002755795 -0.002280557 -0.003675775 12 6 -0.002756932 0.002285725 -0.003678242 13 16 0.006251715 -0.000005267 0.006829424 14 1 -0.000408406 0.000217551 -0.000588264 15 1 -0.000011891 0.000082012 0.000244966 16 1 -0.000010714 -0.000081515 0.000244044 17 1 -0.000408012 -0.000216998 -0.000587746 18 8 0.000713538 -0.000002995 -0.000609367 19 8 -0.000339394 0.000002199 0.001652047 ------------------------------------------------------------------- Cartesian Forces: Max 0.006829424 RMS 0.001589948 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 = 0.000003098 at pt 14 Maximum DWI gradient std dev = 0.030139647 at pt 12 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895621 0.726584 0.427822 2 6 0 -1.848252 1.415338 -0.075309 3 6 0 -0.695128 0.736897 -0.670207 4 6 0 -0.695186 -0.736494 -0.670625 5 6 0 -1.848309 -1.415155 -0.075967 6 6 0 -2.895634 -0.726587 0.427513 7 1 0 -3.763849 1.230675 0.851216 8 1 0 -1.829964 2.505390 -0.074433 9 1 0 -1.830052 -2.505208 -0.075553 10 1 0 -3.763851 -1.230839 0.850741 11 6 0 0.406588 -1.437833 -1.050349 12 6 0 0.406741 1.438371 -1.049411 13 16 0 1.792499 -0.000173 0.377975 14 1 0 0.510028 2.497536 -0.845335 15 1 0 1.151791 1.089427 -1.757271 16 1 0 1.151631 -1.088491 -1.758013 17 1 0 0.509801 -2.497128 -0.846923 18 8 0 3.088201 0.000566 -0.205547 19 8 0 1.375324 -0.001147 1.733403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350742 0.000000 3 C 2.459257 1.464200 0.000000 4 C 2.861660 2.512836 1.473391 0.000000 5 C 2.436742 2.830494 2.512823 1.464204 0.000000 6 C 1.453171 2.436736 2.861644 2.459263 1.350743 7 H 1.089583 2.135898 3.460577 3.949993 3.395494 8 H 2.133549 1.090205 2.184117 3.486112 3.920588 9 H 3.439957 3.920588 3.486103 2.184120 1.090205 10 H 2.182702 3.395488 3.949978 3.460583 2.135898 11 C 4.215955 3.765049 2.467334 1.360137 2.456521 12 C 3.687066 2.456501 1.360138 2.467339 3.765031 13 S 4.744379 3.932456 2.798258 2.798269 3.932394 14 H 4.044211 2.706580 2.140775 3.455721 4.632799 15 H 4.613873 3.454775 2.171887 2.815335 4.254447 16 H 4.944958 4.254403 2.815294 2.171876 3.454798 17 H 4.859443 4.632839 3.455720 2.140773 2.706607 18 O 6.060889 5.136839 3.882224 3.882470 5.137138 19 O 4.524943 3.958449 3.257118 3.256854 3.957909 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.439953 2.494320 0.000000 9 H 2.133549 4.307585 5.010598 0.000000 10 H 1.089583 2.461513 4.307582 2.494316 0.000000 11 C 3.687088 5.303718 4.637196 2.663095 4.587979 12 C 4.215926 4.587956 2.663074 4.637182 5.303687 13 S 4.744336 5.710687 4.427726 4.427614 5.710610 14 H 4.859387 4.769617 2.463720 5.576377 5.919753 15 H 4.944981 5.566657 3.705099 4.963966 6.029004 16 H 4.613876 6.028975 4.963902 3.705157 5.566670 17 H 4.044254 5.919820 5.576417 2.463735 4.769659 18 O 6.061006 7.041342 5.520840 5.521324 7.041499 19 O 4.524676 5.357867 4.452513 4.451637 5.357457 11 12 13 14 15 11 C 0.000000 12 C 2.876204 0.000000 13 S 2.455143 2.455029 0.000000 14 H 3.942062 1.083579 3.062641 0.000000 15 H 2.728023 1.085323 2.481332 1.796178 0.000000 16 H 1.085319 2.728004 2.481450 3.755558 2.177918 17 H 1.083578 3.942052 3.062755 4.994664 3.755564 18 O 3.158121 3.157470 1.421035 3.645705 2.709824 19 O 3.278992 3.279393 1.418176 3.693514 3.663895 16 17 18 19 16 H 0.000000 17 H 1.796187 0.000000 18 O 2.710443 3.646640 0.000000 19 O 3.663651 3.692848 2.587176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592217 0.6951312 0.6502466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7985839357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000301 0.000000 -0.000327 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.237961780363E-02 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028559 0.000103205 0.000216955 2 6 -0.000209577 0.000147358 0.000221958 3 6 0.000081233 0.000412669 -0.000427492 4 6 0.000081866 -0.000410890 -0.000427678 5 6 -0.000208849 -0.000147445 0.000219685 6 6 -0.000028135 -0.000104565 0.000215727 7 1 -0.000000897 -0.000010622 0.000036452 8 1 -0.000023150 0.000012957 0.000043075 9 1 -0.000023063 -0.000012975 0.000042697 10 1 -0.000000846 0.000010400 0.000036281 11 6 -0.003401830 -0.002598117 -0.004500288 12 6 -0.003403942 0.002603705 -0.004501750 13 16 0.007671192 -0.000005305 0.008438891 14 1 -0.000514842 0.000253307 -0.000739863 15 1 -0.000007738 0.000089624 0.000217819 16 1 -0.000007622 -0.000089616 0.000217780 17 1 -0.000514593 -0.000252611 -0.000739601 18 8 0.000877132 -0.000002485 -0.000698567 19 8 -0.000337781 0.000001406 0.002127920 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438891 RMS 0.001947123 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 = 0.000002223 at pt 67 Maximum DWI gradient std dev = 0.016369047 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895600 0.727071 0.428454 2 6 0 -1.849119 1.415674 -0.074559 3 6 0 -0.694496 0.738402 -0.671658 4 6 0 -0.694553 -0.737993 -0.672077 5 6 0 -1.849174 -1.415492 -0.075223 6 6 0 -2.895612 -0.727078 0.428142 7 1 0 -3.763884 1.230402 0.852629 8 1 0 -1.830709 2.505787 -0.072960 9 1 0 -1.830793 -2.505606 -0.074092 10 1 0 -3.763884 -1.230573 0.852147 11 6 0 0.395750 -1.445220 -1.063763 12 6 0 0.395898 1.445775 -1.062829 13 16 0 1.801141 -0.000179 0.387529 14 1 0 0.491826 2.507812 -0.871188 15 1 0 1.154434 1.090435 -1.752335 16 1 0 1.154276 -1.089498 -1.753077 17 1 0 0.491608 -2.507379 -0.872768 18 8 0 3.090222 0.000562 -0.207065 19 8 0 1.374671 -0.001145 1.738337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349933 0.000000 3 C 2.460739 1.465735 0.000000 4 C 2.863947 2.515618 1.476395 0.000000 5 C 2.437062 2.831166 2.515606 1.465738 0.000000 6 C 1.454148 2.437056 2.863931 2.460744 1.349934 7 H 1.089580 2.135493 3.462175 3.952227 3.395258 8 H 2.132895 1.090269 2.184736 3.488825 3.921323 9 H 3.440430 3.921323 3.488817 2.184738 1.090269 10 H 2.183072 3.395252 3.952213 3.462180 2.135492 11 C 4.216461 3.768644 2.471960 1.357331 2.453117 12 C 3.684348 2.453097 1.357332 2.471965 3.768628 13 S 4.752889 3.942406 2.809908 2.809915 3.942341 14 H 4.041629 2.703222 2.139622 3.461559 4.637473 15 H 4.614179 3.455726 2.170330 2.815823 4.256058 16 H 4.945755 4.256018 2.815784 2.170319 3.455745 17 H 4.860866 4.637508 3.461557 2.139621 2.703249 18 O 6.063148 5.139766 3.883857 3.884098 5.140060 19 O 4.525628 3.960656 3.261358 3.261093 3.960121 6 7 8 9 10 6 C 0.000000 7 H 2.183074 0.000000 8 H 3.440427 2.494091 0.000000 9 H 2.132895 4.307366 5.011393 0.000000 10 H 1.089580 2.460975 4.307363 2.494087 0.000000 11 C 3.684369 5.304156 4.642119 2.657323 4.584686 12 C 4.216435 4.584665 2.657301 4.642107 5.304127 13 S 4.752844 5.718405 4.436468 4.436351 5.718326 14 H 4.860814 4.765962 2.455879 5.582497 5.920851 15 H 4.945776 5.567340 3.706022 4.965842 6.029947 16 H 4.614180 6.029920 4.965783 3.706075 5.567351 17 H 4.041670 5.920913 5.582533 2.455898 4.766002 18 O 6.063263 7.043737 5.523559 5.524033 7.043891 19 O 4.525363 5.357792 4.454208 4.453339 5.357386 11 12 13 14 15 11 C 0.000000 12 C 2.890995 0.000000 13 S 2.483851 2.483753 0.000000 14 H 3.958886 1.083444 3.096561 0.000000 15 H 2.734827 1.084924 2.487305 1.795668 0.000000 16 H 1.084920 2.734810 2.487417 3.762606 2.179933 17 H 1.083443 3.958876 3.096656 5.015190 3.762610 18 O 3.175593 3.174957 1.419603 3.671379 2.706096 19 O 3.300819 3.301228 1.416531 3.726111 3.663993 16 17 18 19 16 H 0.000000 17 H 1.795677 0.000000 18 O 2.706708 3.672291 0.000000 19 O 3.663749 3.725437 2.593783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442137 0.6929354 0.6487911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4838644321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146144842586E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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 -0.000040742 0.000095799 0.000264360 2 6 -0.000242327 0.000113942 0.000212354 3 6 0.000048745 0.000397789 -0.000485885 4 6 0.000049266 -0.000395977 -0.000485994 5 6 -0.000241620 -0.000114039 0.000210402 6 6 -0.000040466 -0.000097179 0.000263125 7 1 0.000001648 -0.000009372 0.000046642 8 1 -0.000022787 0.000010054 0.000046266 9 1 -0.000022686 -0.000010073 0.000045941 10 1 0.000001673 0.000009155 0.000046452 11 6 -0.003696164 -0.002617944 -0.004948494 12 6 -0.003697839 0.002623575 -0.004949774 13 16 0.008400943 -0.000005223 0.009318341 14 1 -0.000577325 0.000255487 -0.000832506 15 1 -0.000021084 0.000096582 0.000166388 16 1 -0.000020972 -0.000096550 0.000166358 17 1 -0.000577127 -0.000254741 -0.000832265 18 8 0.000957001 -0.000002127 -0.000692661 19 8 -0.000258136 0.000000841 0.002440952 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318341 RMS 0.002128919 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 = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011088850 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895643 0.727449 0.429187 2 6 0 -1.849952 1.415902 -0.073926 3 6 0 -0.694168 0.739640 -0.673129 4 6 0 -0.694224 -0.739227 -0.673548 5 6 0 -1.850005 -1.415720 -0.074595 6 6 0 -2.895655 -0.727460 0.428872 7 1 0 -3.763821 1.230177 0.854271 8 1 0 -1.831395 2.506063 -0.071496 9 1 0 -1.831476 -2.505883 -0.072639 10 1 0 -3.763820 -1.230355 0.853783 11 6 0 0.385162 -1.452023 -1.077385 12 6 0 0.385305 1.452593 -1.076454 13 16 0 1.809822 -0.000184 0.397214 14 1 0 0.473118 2.517504 -0.898044 15 1 0 1.155815 1.091883 -1.749070 16 1 0 1.155659 -1.090944 -1.749811 17 1 0 0.472905 -2.517046 -0.899619 18 8 0 3.092239 0.000557 -0.208423 19 8 0 1.374274 -0.001144 1.743523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349282 0.000000 3 C 2.462060 1.467042 0.000000 4 C 2.865905 2.517903 1.478867 0.000000 5 C 2.437280 2.831623 2.517892 1.467044 0.000000 6 C 1.454910 2.437274 2.865891 2.462065 1.349283 7 H 1.089570 2.135167 3.463574 3.954138 3.395034 8 H 2.132317 1.090321 2.185291 3.491065 3.921829 9 H 3.440744 3.921829 3.491057 2.185294 1.090322 10 H 2.183349 3.395028 3.954125 3.463578 2.135166 11 C 4.217054 3.771957 2.476240 1.355078 2.450076 12 C 3.682039 2.450057 1.355078 2.476245 3.771943 13 S 4.761499 3.952369 2.821868 2.821872 3.952300 14 H 4.039108 2.699880 2.138678 3.466898 4.641683 15 H 4.614318 3.456259 2.168908 2.816443 4.257569 16 H 4.946478 4.257531 2.816406 2.168897 3.456276 17 H 4.862056 4.641715 3.466895 2.138677 2.699906 18 O 6.065447 5.142620 3.885752 3.885990 5.142910 19 O 4.526646 3.963177 3.266101 3.265836 3.962645 6 7 8 9 10 6 C 0.000000 7 H 2.183351 0.000000 8 H 3.440740 2.493832 0.000000 9 H 2.132317 4.307117 5.011946 0.000000 10 H 1.089571 2.460532 4.307114 2.493829 0.000000 11 C 3.682059 5.304672 4.646653 2.652097 4.581768 12 C 4.217029 4.581748 2.652075 4.646644 5.304646 13 S 4.761454 5.726096 4.445158 4.445035 5.726016 14 H 4.862009 4.762297 2.448284 5.588100 5.921739 15 H 4.946498 5.567704 3.706425 4.967720 6.030791 16 H 4.614317 6.030765 4.967665 3.706472 5.567712 17 H 4.039146 5.921795 5.588132 2.448304 4.762334 18 O 6.065560 7.046051 5.526163 5.526631 7.046202 19 O 4.526382 5.357885 4.456086 4.455221 5.357482 11 12 13 14 15 11 C 0.000000 12 C 2.904617 0.000000 13 S 2.512357 2.512272 0.000000 14 H 3.974550 1.083317 3.131010 0.000000 15 H 2.741628 1.084532 2.495370 1.795192 0.000000 16 H 1.084528 2.741612 2.495477 3.769916 2.182827 17 H 1.083316 3.974542 3.131089 5.034551 3.769921 18 O 3.192703 3.192080 1.418235 3.697349 2.704500 19 O 3.322788 3.323204 1.415009 3.759461 3.666147 16 17 18 19 16 H 0.000000 17 H 1.795201 0.000000 18 O 2.705105 3.698242 0.000000 19 O 3.665903 3.758781 2.600288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294528 0.6906556 0.6473586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1681556437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492429959593E-03 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 -0.000053909 0.000078134 0.000306298 2 6 -0.000255854 0.000074663 0.000186628 3 6 -0.000016970 0.000350809 -0.000532032 4 6 -0.000016503 -0.000348983 -0.000532053 5 6 -0.000255182 -0.000074748 0.000184937 6 6 -0.000053724 -0.000079489 0.000305108 7 1 0.000004434 -0.000007676 0.000055074 8 1 -0.000021256 0.000006556 0.000046348 9 1 -0.000021152 -0.000006579 0.000046058 10 1 0.000004447 0.000007467 0.000054876 11 6 -0.003761388 -0.002448313 -0.005135486 12 6 -0.003762777 0.002453821 -0.005136648 13 16 0.008640175 -0.000005037 0.009674938 14 1 -0.000602008 0.000234951 -0.000875889 15 1 -0.000042490 0.000097553 0.000107277 16 1 -0.000042398 -0.000097492 0.000107246 17 1 -0.000601839 -0.000234209 -0.000875651 18 8 0.000980108 -0.000001876 -0.000618418 19 8 -0.000121713 0.000000448 0.002631388 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674938 RMS 0.002189579 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 = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008583317 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895735 0.727744 0.430031 2 6 0 -1.850768 1.416034 -0.073394 3 6 0 -0.694138 0.740654 -0.674684 4 6 0 -0.694193 -0.740236 -0.675103 5 6 0 -1.850819 -1.415852 -0.074067 6 6 0 -2.895746 -0.727759 0.429713 7 1 0 -3.763661 1.229999 0.856151 8 1 0 -1.832031 2.506232 -0.070062 9 1 0 -1.832108 -2.506052 -0.071213 10 1 0 -3.763660 -1.230184 0.855656 11 6 0 0.374777 -1.458180 -1.091224 12 6 0 0.374917 1.458765 -1.090297 13 16 0 1.818518 -0.000189 0.407018 14 1 0 0.454179 2.526433 -0.925630 15 1 0 1.156039 1.093501 -1.747424 16 1 0 1.155885 -1.092560 -1.748165 17 1 0 0.453970 -2.525951 -0.927199 18 8 0 3.094251 0.000554 -0.209575 19 8 0 1.374196 -0.001143 1.748971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348754 0.000000 3 C 2.463248 1.468155 0.000000 4 C 2.867591 2.519766 1.480890 0.000000 5 C 2.437410 2.831886 2.519756 1.468157 0.000000 6 C 1.455503 2.437405 2.867579 2.463253 1.348755 7 H 1.089556 2.134905 3.464806 3.955781 3.394819 8 H 2.131802 1.090364 2.185779 3.492893 3.922131 9 H 3.440928 3.922131 3.492886 2.185781 1.090364 10 H 2.183559 3.394813 3.955769 3.464809 2.134905 11 C 4.217669 3.774935 2.480112 1.353254 2.447382 12 C 3.680075 2.447364 1.353254 2.480118 3.774923 13 S 4.770179 3.962341 2.834144 2.834144 3.962270 14 H 4.036710 2.696678 2.137899 3.471693 4.645405 15 H 4.614322 3.456485 2.167585 2.817058 4.258893 16 H 4.947087 4.258857 2.817023 2.167575 3.456500 17 H 4.863038 4.645433 3.471689 2.137898 2.696703 18 O 6.067771 5.145420 3.887926 3.888161 5.145706 19 O 4.528045 3.966081 3.271448 3.271181 3.965551 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.440925 2.493559 0.000000 9 H 2.131802 4.306853 5.012284 0.000000 10 H 1.089556 2.460184 4.306849 2.493555 0.000000 11 C 3.680094 5.305209 4.650735 2.647413 4.579190 12 C 4.217648 4.579172 2.647391 4.650727 5.305186 13 S 4.770133 5.733743 4.453792 4.453665 5.733662 14 H 4.862995 4.758745 2.441139 5.593125 5.922442 15 H 4.947108 5.567825 3.706468 4.969455 6.031498 16 H 4.614320 6.031473 4.969404 3.706511 5.567831 17 H 4.036745 5.922492 5.593152 2.441160 4.758780 18 O 6.067883 7.048281 5.528665 5.529126 7.048431 19 O 4.527783 5.358210 4.458217 4.457357 5.357809 11 12 13 14 15 11 C 0.000000 12 C 2.916945 0.000000 13 S 2.540642 2.540568 0.000000 14 H 3.988843 1.083196 3.165627 0.000000 15 H 2.748098 1.084152 2.505326 1.794783 0.000000 16 H 1.084149 2.748083 2.505429 3.777045 2.186061 17 H 1.083195 3.988836 3.165691 5.052385 3.777050 18 O 3.209479 3.208868 1.416927 3.723276 2.704844 19 O 3.344923 3.345345 1.413599 3.793227 3.670234 16 17 18 19 16 H 0.000000 17 H 1.794792 0.000000 18 O 2.705444 3.724151 0.000000 19 O 3.669989 3.792540 2.606626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149556 0.6882916 0.6459527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8525689982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.482026292616E-03 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063556 0.000059144 0.000342842 2 6 -0.000259633 0.000038535 0.000155318 3 6 -0.000099457 0.000294167 -0.000578525 4 6 -0.000099023 -0.000292370 -0.000578458 5 6 -0.000258989 -0.000038592 0.000153842 6 6 -0.000063429 -0.000060447 0.000341714 7 1 0.000007202 -0.000005926 0.000061927 8 1 -0.000019270 0.000003297 0.000044337 9 1 -0.000019168 -0.000003318 0.000044075 10 1 0.000007203 0.000005726 0.000061728 11 6 -0.003680882 -0.002165832 -0.005139164 12 6 -0.003682067 0.002171110 -0.005140257 13 16 0.008534473 -0.000004774 0.009660359 14 1 -0.000596332 0.000200729 -0.000879780 15 1 -0.000065212 0.000090624 0.000048573 16 1 -0.000065136 -0.000090537 0.000048541 17 1 -0.000596181 -0.000200011 -0.000879541 18 8 0.000966401 -0.000001702 -0.000497931 19 8 0.000053054 0.000000175 0.002730398 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660359 RMS 0.002167627 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= -0.0001833135 Current lowest Hessian eigenvalue = 0.0000547079 Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007305716 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895863 0.727973 0.431000 2 6 0 -1.851585 1.416084 -0.072950 3 6 0 -0.694419 0.741480 -0.676393 4 6 0 -0.694472 -0.741057 -0.676812 5 6 0 -1.851634 -1.415902 -0.073627 6 6 0 -2.895874 -0.727991 0.430678 7 1 0 -3.763401 1.229864 0.858288 8 1 0 -1.832624 2.506310 -0.068671 9 1 0 -1.832699 -2.506131 -0.069830 10 1 0 -3.763400 -1.230055 0.857787 11 6 0 0.364565 -1.463638 -1.105289 12 6 0 0.364702 1.464236 -1.104364 13 16 0 1.827207 -0.000194 0.416930 14 1 0 0.435283 2.534455 -0.953678 15 1 0 1.155183 1.095038 -1.747354 16 1 0 1.155030 -1.094095 -1.748095 17 1 0 0.435079 -2.533949 -0.955240 18 8 0 3.096265 0.000550 -0.210477 19 8 0 1.374506 -0.001143 1.754698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348324 0.000000 3 C 2.464316 1.469104 0.000000 4 C 2.869045 2.521273 1.482538 0.000000 5 C 2.437471 2.831987 2.521264 1.469106 0.000000 6 C 1.455965 2.437466 2.869034 2.464320 1.348325 7 H 1.089538 2.134695 3.465893 3.957194 3.394613 8 H 2.131344 1.090399 2.186198 3.494370 3.922262 9 H 3.441014 3.922262 3.494363 2.186200 1.090399 10 H 2.183723 3.394608 3.957184 3.465895 2.134694 11 C 4.218262 3.777545 2.483535 1.351767 2.445025 12 C 3.678412 2.445008 1.351767 2.483540 3.777534 13 S 4.778893 3.972322 2.846759 2.846756 3.972247 14 H 4.034507 2.693734 2.137258 3.475914 4.648634 15 H 4.614210 3.456494 2.166331 2.817540 4.259946 16 H 4.947537 4.259912 2.817507 2.166320 3.456506 17 H 4.863843 4.648659 3.475911 2.137257 2.693757 18 O 6.070110 5.148191 3.890416 3.890647 5.148472 19 O 4.529883 3.969445 3.277520 3.277252 3.968916 6 7 8 9 10 6 C 0.000000 7 H 2.183725 0.000000 8 H 3.441011 2.493284 0.000000 9 H 2.131345 4.306585 5.012441 0.000000 10 H 1.089538 2.459920 4.306582 2.493281 0.000000 11 C 3.678428 5.305723 4.654321 2.643281 4.576934 12 C 4.218243 4.576917 2.643260 4.654315 5.305702 13 S 4.778846 5.741319 4.462369 4.462238 5.741237 14 H 4.863805 4.755431 2.434633 5.597538 5.922996 15 H 4.947557 5.567766 3.706300 4.970910 6.032022 16 H 4.614207 6.031997 4.970862 3.706338 5.567770 17 H 4.034538 5.923041 5.597562 2.434654 4.755464 18 O 6.070220 7.050424 5.531084 5.531538 7.050573 19 O 4.529622 5.358826 4.460681 4.459823 5.358428 11 12 13 14 15 11 C 0.000000 12 C 2.927874 0.000000 13 S 2.568684 2.568621 0.000000 14 H 4.001591 1.083077 3.200072 0.000000 15 H 2.753933 1.083791 2.516998 1.794463 0.000000 16 H 1.083788 2.753919 2.517097 3.783584 2.189134 17 H 1.083076 4.001584 3.200123 5.068404 3.783589 18 O 3.225944 3.225344 1.415679 3.748845 2.706972 19 O 3.367253 3.367681 1.412289 3.827100 3.676151 16 17 18 19 16 H 0.000000 17 H 1.794471 0.000000 18 O 2.707566 3.749702 0.000000 19 O 3.675904 3.826407 2.612732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007265 0.6858420 0.6445750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5377598428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143141547727E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000067639 0.000042488 0.000374548 2 6 -0.000258963 0.000010406 0.000122959 3 6 -0.000190213 0.000238965 -0.000630526 4 6 -0.000189793 -0.000237211 -0.000630396 5 6 -0.000258353 -0.000010434 0.000121673 6 6 -0.000067551 -0.000043720 0.000373490 7 1 0.000009913 -0.000004362 0.000067591 8 1 -0.000017224 0.000000711 0.000041038 9 1 -0.000017127 -0.000000730 0.000040802 10 1 0.000009907 0.000004173 0.000067397 11 6 -0.003508185 -0.001825246 -0.005014398 12 6 -0.003509224 0.001830226 -0.005015451 13 16 0.008190682 -0.000004461 0.009385619 14 1 -0.000567755 0.000160106 -0.000853573 15 1 -0.000085915 0.000076584 -0.000005386 16 1 -0.000085851 -0.000076471 -0.000005415 17 1 -0.000567618 -0.000159430 -0.000853336 18 8 0.000930495 -0.000001583 -0.000349092 19 8 0.000250415 -0.000000011 0.002762455 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385619 RMS 0.002090455 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 = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006530832 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70982 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896010 0.728152 0.432107 2 6 0 -1.852419 1.416074 -0.072589 3 6 0 -0.695036 0.742149 -0.678328 4 6 0 -0.695088 -0.741722 -0.678747 5 6 0 -1.852466 -1.415892 -0.073269 6 6 0 -2.896021 -0.728174 0.431783 7 1 0 -3.763032 1.229766 0.860714 8 1 0 -1.833187 2.506319 -0.067331 9 1 0 -1.833258 -2.506140 -0.068498 10 1 0 -3.763031 -1.229963 0.860206 11 6 0 0.354512 -1.468350 -1.119578 12 6 0 0.354646 1.468962 -1.118657 13 16 0 1.835861 -0.000199 0.426935 14 1 0 0.416696 2.541459 -0.981929 15 1 0 1.153308 1.096271 -1.748825 16 1 0 1.153157 -1.095324 -1.749566 17 1 0 0.416496 -2.540930 -0.983484 18 8 0 3.098285 0.000547 -0.211081 19 8 0 1.375275 -0.001143 1.760723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347975 0.000000 3 C 2.465268 1.469908 0.000000 4 C 2.870293 2.522484 1.483871 0.000000 5 C 2.437481 2.831966 2.522476 1.469909 0.000000 6 C 1.456326 2.437477 2.870284 2.465272 1.347976 7 H 1.089516 2.134527 3.466845 3.958406 3.394420 8 H 2.130941 1.090427 2.186549 3.495549 3.922263 9 H 3.441031 3.922263 3.495543 2.186551 1.090427 10 H 2.183852 3.394416 3.958397 3.466847 2.134527 11 C 4.218796 3.779766 2.486475 1.350548 2.443004 12 C 3.677014 2.442988 1.350548 2.486481 3.779757 13 S 4.787601 3.982306 2.859742 2.859736 3.982229 14 H 4.032568 2.691147 2.136735 3.479549 4.651386 15 H 4.613996 3.456362 2.165120 2.817775 4.260649 16 H 4.947779 4.260617 2.817743 2.165110 3.456372 17 H 4.864514 4.651407 3.479545 2.136735 2.691169 18 O 6.072453 5.150958 3.893274 3.893502 5.151236 19 O 4.532214 3.973354 3.284454 3.284185 3.972827 6 7 8 9 10 6 C 0.000000 7 H 2.183853 0.000000 8 H 3.441027 2.493021 0.000000 9 H 2.130941 4.306327 5.012458 0.000000 10 H 1.089516 2.459728 4.306324 2.493019 0.000000 11 C 3.677029 5.306180 4.657385 2.639718 4.574990 12 C 4.218780 4.574974 2.639698 4.657380 5.306162 13 S 4.787554 5.748789 4.470888 4.470752 5.748707 14 H 4.864481 4.752473 2.428930 5.601330 5.923445 15 H 4.947799 5.567577 3.706051 4.971965 6.032313 16 H 4.613992 6.032289 4.971921 3.706085 5.567580 17 H 4.032597 5.923484 5.601351 2.428951 4.752502 18 O 6.072563 7.052474 5.533442 5.533889 7.052622 19 O 4.531956 5.359790 4.463561 4.462705 5.359395 11 12 13 14 15 11 C 0.000000 12 C 2.937312 0.000000 13 S 2.596453 2.596399 0.000000 14 H 4.012652 1.082956 3.234030 0.000000 15 H 2.758859 1.083454 2.530228 1.794240 0.000000 16 H 1.083452 2.758846 2.530324 3.789172 2.191594 17 H 1.082955 4.012646 3.234067 5.082389 3.789177 18 O 3.242116 3.241527 1.414490 3.773773 2.710756 19 O 3.389806 3.390239 1.411074 3.860808 3.683817 16 17 18 19 16 H 0.000000 17 H 1.794248 0.000000 18 O 2.711345 3.774613 0.000000 19 O 3.683571 3.860109 2.618545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867623 0.6833051 0.6432263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2240537203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233597378786E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065432 0.000029343 0.000402143 2 6 -0.000256875 -0.000007958 0.000090828 3 6 -0.000283685 0.000190036 -0.000688620 4 6 -0.000283278 -0.000188339 -0.000688446 5 6 -0.000256297 0.000007963 0.000089701 6 6 -0.000065367 -0.000030493 0.000401161 7 1 0.000012641 -0.000003121 0.000072452 8 1 -0.000015386 -0.000001049 0.000036955 9 1 -0.000015295 0.000001034 0.000036742 10 1 0.000012631 0.000002943 0.000072265 11 6 -0.003279201 -0.001465935 -0.004800549 12 6 -0.003280135 0.001470576 -0.004801575 13 16 0.007687972 -0.000004118 0.008932718 14 1 -0.000523270 0.000118604 -0.000805728 15 1 -0.000102969 0.000057371 -0.000052372 16 1 -0.000102913 -0.000057237 -0.000052392 17 1 -0.000523144 -0.000117982 -0.000805496 18 8 0.000882832 -0.000001502 -0.000186129 19 8 0.000457170 -0.000000135 0.002746343 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932718 RMS 0.001977818 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 = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006029777 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896160 0.728292 0.433374 2 6 0 -1.853287 1.416024 -0.072311 3 6 0 -0.696025 0.742687 -0.680565 4 6 0 -0.696075 -0.742254 -0.680984 5 6 0 -1.853333 -1.415843 -0.072995 6 6 0 -2.896170 -0.728317 0.433047 7 1 0 -3.762534 1.229695 0.863475 8 1 0 -1.833732 2.506279 -0.066057 9 1 0 -1.833800 -2.506100 -0.067231 10 1 0 -3.762534 -1.229899 0.862961 11 6 0 0.344610 -1.472282 -1.134082 12 6 0 0.344742 1.472909 -1.133164 13 16 0 1.844445 -0.000203 0.437013 14 1 0 0.398666 2.547375 -1.010130 15 1 0 1.150465 1.097002 -1.751800 16 1 0 1.150315 -1.096050 -1.752541 17 1 0 0.398470 -2.546822 -1.011678 18 8 0 3.100324 0.000544 -0.211343 19 8 0 1.376578 -0.001143 1.767070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347693 0.000000 3 C 2.466103 1.470583 0.000000 4 C 2.871353 2.523447 1.484940 0.000000 5 C 2.437460 2.831867 2.523441 1.470584 0.000000 6 C 1.456609 2.437456 2.871345 2.466105 1.347694 7 H 1.089493 2.134394 3.467667 3.959432 3.394244 8 H 2.130592 1.090448 2.186837 3.496479 3.922177 9 H 3.441004 3.922177 3.496474 2.186839 1.090448 10 H 2.183955 3.394240 3.959424 3.467669 2.134393 11 C 4.219246 3.781590 2.488912 1.349543 2.441321 12 C 3.675859 2.441306 1.349542 2.488918 3.781584 13 S 4.796254 3.992285 2.873126 2.873117 3.992206 14 H 4.030960 2.689006 2.136319 3.482593 4.653688 15 H 4.613687 3.456152 2.163934 2.817663 4.260937 16 H 4.947768 4.260906 2.817633 2.163924 3.456160 17 H 4.865094 4.653706 3.482589 2.136319 2.689026 18 O 6.074792 5.153754 3.896564 3.896788 5.154028 19 O 4.535098 3.977904 3.292398 3.292128 3.977378 6 7 8 9 10 6 C 0.000000 7 H 2.183956 0.000000 8 H 3.441002 2.492784 0.000000 9 H 2.130592 4.306088 5.012380 0.000000 10 H 1.089493 2.459593 4.306086 2.492782 0.000000 11 C 3.675872 5.306557 4.659915 2.636745 4.573354 12 C 4.219232 4.573339 2.636725 4.659911 5.306542 13 S 4.796207 5.756104 4.479344 4.479204 5.756023 14 H 4.865065 4.749975 2.424163 5.604514 5.923837 15 H 4.947788 5.567300 3.705837 4.972520 6.032330 16 H 4.613682 6.032306 4.972479 3.705867 5.567302 17 H 4.030986 5.923870 5.604531 2.424184 4.750002 18 O 6.074901 7.054422 5.535768 5.536209 7.054568 19 O 4.534841 5.361149 4.466947 4.466095 5.360758 11 12 13 14 15 11 C 0.000000 12 C 2.945191 0.000000 13 S 2.623902 2.623857 0.000000 14 H 4.021931 1.082831 3.267209 0.000000 15 H 2.762644 1.083147 2.544871 1.794117 0.000000 16 H 1.083144 2.762630 2.544964 3.793507 2.193053 17 H 1.082830 4.021925 3.267234 5.094197 3.793512 18 O 3.258009 3.257429 1.413363 3.797810 2.716096 19 O 3.412608 3.413045 1.409948 3.894111 3.693169 16 17 18 19 16 H 0.000000 17 H 1.794126 0.000000 18 O 2.716679 3.798635 0.000000 19 O 3.692923 3.893407 2.624008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730551 0.6806800 0.6419062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9115530198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318384674426E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-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 -0.000056985 0.000019749 0.000426333 2 6 -0.000255097 -0.000016984 0.000058509 3 6 -0.000375188 0.000148971 -0.000750537 4 6 -0.000374791 -0.000147337 -0.000750340 5 6 -0.000254551 0.000017019 0.000057526 6 6 -0.000056932 -0.000020813 0.000425428 7 1 0.000015480 -0.000002239 0.000076812 8 1 -0.000013927 -0.000002007 0.000032303 9 1 -0.000013842 0.000001995 0.000032112 10 1 0.000015468 0.000002072 0.000076635 11 6 -0.003019125 -0.001116291 -0.004526831 12 6 -0.003019978 0.001120572 -0.004527832 13 16 0.007086001 -0.000003764 0.008363530 14 1 -0.000469136 0.000080137 -0.000743625 15 1 -0.000115735 0.000035440 -0.000091225 16 1 -0.000115684 -0.000035288 -0.000091235 17 1 -0.000469018 -0.000079575 -0.000743403 18 8 0.000830619 -0.000001444 -0.000020289 19 8 0.000662422 -0.000000214 0.002696129 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363530 RMS 0.001844226 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 = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660023 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19834 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896291 0.728404 0.434822 2 6 0 -1.854208 1.415957 -0.072129 3 6 0 -0.697421 0.743114 -0.683179 4 6 0 -0.697470 -0.742676 -0.683596 5 6 0 -1.854252 -1.415775 -0.072816 6 6 0 -2.896301 -0.728432 0.434492 7 1 0 -3.761881 1.229644 0.866628 8 1 0 -1.834278 2.506213 -0.064872 9 1 0 -1.834342 -2.506035 -0.066054 10 1 0 -3.761882 -1.229854 0.866107 11 6 0 0.334868 -1.475415 -1.148775 12 6 0 0.334996 1.476056 -1.147860 13 16 0 1.852921 -0.000208 0.447135 14 1 0 0.381415 2.552170 -1.038036 15 1 0 1.146704 1.097079 -1.756233 16 1 0 1.146556 -1.096122 -1.756973 17 1 0 0.381223 -2.551596 -1.039578 18 8 0 3.102393 0.000540 -0.211213 19 8 0 1.378492 -0.001144 1.773765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347467 0.000000 3 C 2.466814 1.471141 0.000000 4 C 2.872237 2.524209 1.485790 0.000000 5 C 2.437426 2.831732 2.524203 1.471142 0.000000 6 C 1.456835 2.437422 2.872231 2.466816 1.347467 7 H 1.089470 2.134290 3.468361 3.960285 3.394090 8 H 2.130299 1.090462 2.187068 3.497203 3.922047 9 H 3.440960 3.922047 3.497199 2.187069 1.090462 10 H 2.184039 3.394086 3.960278 3.468363 2.134290 11 C 4.219595 3.783022 2.490837 1.348710 2.439978 12 C 3.674927 2.439964 1.348710 2.490843 3.783017 13 S 4.804794 4.002246 2.886933 2.886921 4.002164 14 H 4.029739 2.687372 2.136000 3.485058 4.655582 15 H 4.613291 3.455918 2.162761 2.817131 4.260760 16 H 4.947471 4.260731 2.817103 2.162751 3.455924 17 H 4.865629 4.655597 3.485054 2.135999 2.687390 18 O 6.077117 5.156612 3.900353 3.900574 5.156882 19 O 4.538588 3.983197 3.301501 3.301229 3.982672 6 7 8 9 10 6 C 0.000000 7 H 2.184040 0.000000 8 H 3.440957 2.492584 0.000000 9 H 2.130299 4.305879 5.012248 0.000000 10 H 1.089470 2.459498 4.305877 2.492583 0.000000 11 C 3.674938 5.306839 4.661910 2.634375 4.572024 12 C 4.219584 4.572011 2.634357 4.661907 5.306827 13 S 4.804746 5.763204 4.487732 4.487588 5.763122 14 H 4.865605 4.748023 2.420424 5.607117 5.924219 15 H 4.947491 5.566973 3.705754 4.972502 6.032039 16 H 4.613286 6.032016 4.972463 3.705781 5.566973 17 H 4.029761 5.924247 5.607132 2.420445 4.748047 18 O 6.077225 7.056252 5.538098 5.538532 7.056398 19 O 4.538332 5.362945 4.470942 4.470091 5.362557 11 12 13 14 15 11 C 0.000000 12 C 2.951471 0.000000 13 S 2.650972 2.650936 0.000000 14 H 4.029377 1.082700 3.299348 0.000000 15 H 2.765106 1.082871 2.560784 1.794092 0.000000 16 H 1.082869 2.765094 2.560874 3.796360 2.193201 17 H 1.082699 4.029372 3.299362 5.103766 3.796365 18 O 3.273631 3.273062 1.412304 3.820756 2.722903 19 O 3.435676 3.436117 1.408911 3.926806 3.704147 16 17 18 19 16 H 0.000000 17 H 1.794100 0.000000 18 O 2.723479 3.821563 0.000000 19 O 3.703901 3.926098 2.629064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8595941 0.6779675 0.6406141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6002178198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396904053514E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-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 -0.000042835 0.000013271 0.000447639 2 6 -0.000254551 -0.000018473 0.000024984 3 6 -0.000460254 0.000115682 -0.000812441 4 6 -0.000459873 -0.000114119 -0.000812235 5 6 -0.000254033 0.000018541 0.000024119 6 6 -0.000042782 -0.000014249 0.000446816 7 1 0.000018515 -0.000001695 0.000080845 8 1 -0.000012987 -0.000002309 0.000027098 9 1 -0.000012908 0.000002302 0.000026930 10 1 0.000018502 0.000001539 0.000080684 11 6 -0.002746389 -0.000796672 -0.004215536 12 6 -0.002747183 0.000800589 -0.004216503 13 16 0.006430689 -0.000003411 0.007725710 14 1 -0.000410787 0.000047177 -0.000673600 15 1 -0.000124094 0.000013227 -0.000121469 16 1 -0.000124047 -0.000013064 -0.000121465 17 1 -0.000410677 -0.000046676 -0.000673392 18 8 0.000778371 -0.000001400 0.000139726 19 8 0.000857324 -0.000000260 0.002622090 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725710 RMS 0.001700470 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331251 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44259 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896380 0.728494 0.436477 2 6 0 -1.855201 1.415892 -0.072064 3 6 0 -0.699257 0.743449 -0.686237 4 6 0 -0.699305 -0.743006 -0.686653 5 6 0 -1.855243 -1.415709 -0.072753 6 6 0 -2.896390 -0.728525 0.436144 7 1 0 -3.761039 1.229604 0.870237 8 1 0 -1.834849 2.506140 -0.063817 9 1 0 -1.834910 -2.505962 -0.065006 10 1 0 -3.761040 -1.229820 0.869709 11 6 0 0.325295 -1.477754 -1.163615 12 6 0 0.325421 1.478408 -1.162704 13 16 0 1.861241 -0.000212 0.457266 14 1 0 0.365124 2.555858 -1.065418 15 1 0 1.142087 1.096401 -1.762051 16 1 0 1.141939 -1.095437 -1.762790 17 1 0 0.364937 -2.555262 -1.066952 18 8 0 3.104505 0.000536 -0.210650 19 8 0 1.381091 -0.001145 1.780829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347288 0.000000 3 C 2.467399 1.471595 0.000000 4 C 2.872955 2.524808 1.486455 0.000000 5 C 2.437394 2.831601 2.524803 1.471596 0.000000 6 C 1.457019 2.437391 2.872950 2.467401 1.347288 7 H 1.089447 2.134210 3.468928 3.960974 3.393961 8 H 2.130064 1.090470 2.187248 3.497762 3.921913 9 H 3.440917 3.921913 3.497758 2.187249 1.090470 10 H 2.184106 3.393958 3.960969 3.468930 2.134210 11 C 4.219836 3.784076 2.492256 1.348018 2.438970 12 C 3.674201 2.438958 1.348017 2.492261 3.784072 13 S 4.813149 4.012167 2.901169 2.901153 4.012083 14 H 4.028940 2.686283 2.135769 3.486972 4.657119 15 H 4.612819 3.455700 2.161596 2.816136 4.260095 16 H 4.946870 4.260068 2.816110 2.161587 3.455705 17 H 4.866163 4.657132 3.486968 2.135769 2.686300 18 O 6.079418 5.159566 3.904704 3.904921 5.159832 19 O 4.542732 3.989334 3.311900 3.311627 3.988811 6 7 8 9 10 6 C 0.000000 7 H 2.184107 0.000000 8 H 3.440915 2.492431 0.000000 9 H 2.130064 4.305706 5.012103 0.000000 10 H 1.089447 2.459425 4.305704 2.492430 0.000000 11 C 3.674211 5.307020 4.663388 2.632611 4.570996 12 C 4.219826 4.570985 2.632594 4.663386 5.307011 13 S 4.813101 5.770011 4.496044 4.495896 5.769930 14 H 4.866142 4.746676 2.417758 5.609189 5.924635 15 H 4.946889 5.566626 3.705875 4.971870 6.031427 16 H 4.612813 6.031405 4.971834 3.705898 5.566625 17 H 4.028960 5.924659 5.609200 2.417778 4.746697 18 O 6.079525 7.057947 5.540472 5.540899 7.058092 19 O 4.542478 5.365205 4.475652 4.474804 5.364820 11 12 13 14 15 11 C 0.000000 12 C 2.956161 0.000000 13 S 2.677595 2.677566 0.000000 14 H 4.035004 1.082562 3.330230 0.000000 15 H 2.766143 1.082631 2.577811 1.794153 0.000000 16 H 1.082629 2.766131 2.577899 3.797595 2.191838 17 H 1.082561 4.034999 3.330232 5.111120 3.797600 18 O 3.288996 3.288437 1.411317 3.842461 2.731090 19 O 3.459021 3.459465 1.407965 3.958734 3.716683 16 17 18 19 16 H 0.000000 17 H 1.794161 0.000000 18 O 2.731660 3.843253 0.000000 19 O 3.716437 3.958022 2.633656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463661 0.6751713 0.6393483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2899307337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468986681221E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-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 -0.000023896 0.000009257 0.000466340 2 6 -0.000255534 -0.000014903 -0.000010734 3 6 -0.000534743 0.000089405 -0.000869768 4 6 -0.000534368 -0.000087909 -0.000869575 5 6 -0.000255052 0.000014998 -0.000011484 6 6 -0.000023843 -0.000010151 0.000465596 7 1 0.000021767 -0.000001431 0.000084579 8 1 -0.000012672 -0.000002147 0.000021251 9 1 -0.000012601 0.000002142 0.000021102 10 1 0.000021755 0.000001285 0.000084430 11 6 -0.002474781 -0.000520832 -0.003884355 12 6 -0.002475522 0.000524388 -0.003885282 13 16 0.005757639 -0.000003064 0.007056655 14 1 -0.000352693 0.000020946 -0.000600795 15 1 -0.000128299 -0.000007069 -0.000143172 16 1 -0.000128254 0.000007241 -0.000143157 17 1 -0.000352589 -0.000020505 -0.000600603 18 8 0.000728855 -0.000001366 0.000287165 19 8 0.001034832 -0.000000286 0.002531807 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056655 RMS 0.001554576 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994940 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68684 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896402 0.728569 0.438363 2 6 0 -1.856285 1.415844 -0.072147 3 6 0 -0.701555 0.743709 -0.689795 4 6 0 -0.701601 -0.743260 -0.690211 5 6 0 -1.856325 -1.415661 -0.072839 6 6 0 -2.896412 -0.728604 0.438028 7 1 0 -3.759967 1.229568 0.874369 8 1 0 -1.835479 2.506077 -0.062952 9 1 0 -1.835536 -2.505899 -0.064148 10 1 0 -3.759968 -1.229792 0.873834 11 6 0 0.315907 -1.479331 -1.178544 12 6 0 0.316030 1.479998 -1.177636 13 16 0 1.869353 -0.000216 0.467360 14 1 0 0.349917 2.558497 -1.092067 15 1 0 1.136689 1.094932 -1.769149 16 1 0 1.136543 -1.093960 -1.769887 17 1 0 0.349735 -2.557879 -1.093594 18 8 0 3.106675 0.000532 -0.209613 19 8 0 1.384441 -0.001146 1.788277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.467858 1.471956 0.000000 4 C 2.873519 2.525277 1.486969 0.000000 5 C 2.437377 2.831504 2.525274 1.471957 0.000000 6 C 1.457172 2.437375 2.873514 2.467859 1.347150 7 H 1.089425 2.134150 3.469374 3.961510 3.393861 8 H 2.129885 1.090471 2.187385 3.498188 3.921805 9 H 3.440891 3.921805 3.498185 2.187386 1.090471 10 H 2.184160 3.393859 3.961506 3.469374 2.134150 11 C 4.219969 3.784781 2.493193 1.347439 2.438284 12 C 3.673666 2.438273 1.347438 2.493198 3.784778 13 S 4.821243 4.022023 2.915819 2.915800 4.021936 14 H 4.028578 2.685744 2.135620 3.488378 4.658354 15 H 4.612283 3.455531 2.160441 2.814671 4.258953 16 H 4.945971 4.258927 2.814646 2.160432 3.455535 17 H 4.866728 4.658364 3.488374 2.135619 2.685759 18 O 6.081681 5.162651 3.909668 3.909881 5.162913 19 O 4.547567 3.996415 3.323707 3.323433 3.995893 6 7 8 9 10 6 C 0.000000 7 H 2.184161 0.000000 8 H 3.440889 2.492328 0.000000 9 H 2.129886 4.305573 5.011976 0.000000 10 H 1.089425 2.459360 4.305571 2.492328 0.000000 11 C 3.673674 5.307102 4.664384 2.631431 4.570261 12 C 4.219961 4.570251 2.631415 4.664383 5.307095 13 S 4.821195 5.776441 4.504277 4.504126 5.776360 14 H 4.866711 4.745953 2.416150 5.610787 5.925121 15 H 4.945990 5.566288 3.706240 4.970628 6.030502 16 H 4.612277 6.030480 4.970594 3.706261 5.566285 17 H 4.028595 5.925140 5.610796 2.416169 4.745972 18 O 6.081786 7.059484 5.542936 5.543357 7.059628 19 O 4.547314 5.367944 4.481194 4.480348 5.367562 11 12 13 14 15 11 C 0.000000 12 C 2.959329 0.000000 13 S 2.703696 2.703675 0.000000 14 H 4.038897 1.082419 3.359689 0.000000 15 H 2.765742 1.082426 2.595789 1.794289 0.000000 16 H 1.082423 2.765731 2.595874 3.797192 2.188893 17 H 1.082418 4.038893 3.359681 5.116377 3.797197 18 O 3.304119 3.303571 1.410411 3.862851 2.740567 19 O 3.482645 3.483092 1.407111 3.989786 3.730691 16 17 18 19 16 H 0.000000 17 H 1.794296 0.000000 18 O 2.741129 3.863627 0.000000 19 O 3.730446 3.989071 2.637738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333553 0.6722982 0.6381068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9805086647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534768149726E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-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 -0.000001377 0.000007024 0.000482338 2 6 -0.000257891 -0.000008849 -0.000049018 3 6 -0.000595226 0.000068997 -0.000918213 4 6 -0.000594874 -0.000067577 -0.000918033 5 6 -0.000257437 0.000008974 -0.000049676 6 6 -0.000001317 -0.000007838 0.000481676 7 1 0.000025203 -0.000001368 0.000087907 8 1 -0.000013039 -0.000001713 0.000014695 9 1 -0.000012974 0.000001712 0.000014565 10 1 0.000025193 0.000001231 0.000087774 11 6 -0.002214480 -0.000296565 -0.003547434 12 6 -0.002215178 0.000299777 -0.003548306 13 16 0.005094482 -0.000002733 0.006385770 14 1 -0.000298257 0.000001657 -0.000529220 15 1 -0.000128863 -0.000023750 -0.000156805 16 1 -0.000128820 0.000023923 -0.000156778 17 1 -0.000298161 -0.000001271 -0.000529049 18 8 0.000683341 -0.000001331 0.000417081 19 8 0.001189676 -0.000000301 0.002430727 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385770 RMS 0.001412381 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631979 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93108 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896329 0.728633 0.440506 2 6 0 -1.857479 1.415823 -0.072417 3 6 0 -0.704321 0.743908 -0.693893 4 6 0 -0.704365 -0.743453 -0.694308 5 6 0 -1.857516 -1.415639 -0.073112 6 6 0 -2.896338 -0.728671 0.440167 7 1 0 -3.758624 1.229532 0.879084 8 1 0 -1.836211 2.506034 -0.062360 9 1 0 -1.836265 -2.505856 -0.063561 10 1 0 -3.758625 -1.229762 0.878543 11 6 0 0.306715 -1.480214 -1.193491 12 6 0 0.306835 1.480895 -1.192587 13 16 0 1.877203 -0.000221 0.477371 14 1 0 0.335850 2.560189 -1.117805 15 1 0 1.130606 1.092712 -1.777386 16 1 0 1.130462 -1.091732 -1.778122 17 1 0 0.335673 -2.559551 -1.119326 18 8 0 3.108913 0.000528 -0.208077 19 8 0 1.388595 -0.001147 1.796118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.468197 1.472235 0.000000 4 C 2.873942 2.525646 1.487361 0.000000 5 C 2.437383 2.831462 2.525643 1.472235 0.000000 6 C 1.457304 2.437381 2.873939 2.468197 1.347045 7 H 1.089405 2.134107 3.469706 3.961910 3.393791 8 H 2.129760 1.090465 2.187487 3.498514 3.921746 9 H 3.440892 3.921746 3.498511 2.187488 1.090466 10 H 2.184203 3.393789 3.961907 3.469706 2.134107 11 C 4.220004 3.785177 2.493694 1.346953 2.437892 12 C 3.673302 2.437882 1.346953 2.493698 3.785175 13 S 4.828995 4.031785 2.930844 2.930822 4.031695 14 H 4.028637 2.685722 2.135541 3.489333 4.659340 15 H 4.611703 3.455426 2.159300 2.812771 4.257376 16 H 4.944803 4.257352 2.812748 2.159292 3.455429 17 H 4.867346 4.659348 3.489330 2.135540 2.685736 18 O 6.083891 5.165899 3.915275 3.915485 5.166156 19 O 4.553113 4.004525 3.336998 3.336724 4.004004 6 7 8 9 10 6 C 0.000000 7 H 2.184204 0.000000 8 H 3.440890 2.492277 0.000000 9 H 2.129761 4.305481 5.011890 0.000000 10 H 1.089405 2.459294 4.305479 2.492277 0.000000 11 C 3.673310 5.307096 4.664950 2.630788 4.569797 12 C 4.219999 4.569788 2.630774 4.664950 5.307090 13 S 4.828946 5.782405 4.512434 4.512279 5.782324 14 H 4.867333 4.745834 2.415523 5.611981 5.925696 15 H 4.944822 5.565979 3.706858 4.968824 6.029297 16 H 4.611696 6.029276 4.968793 3.706877 5.565976 17 H 4.028651 5.925712 5.611988 2.415540 4.745850 18 O 6.083995 7.060838 5.545543 5.545957 7.060980 19 O 4.552862 5.371163 4.487680 4.486836 5.370784 11 12 13 14 15 11 C 0.000000 12 C 2.961109 0.000000 13 S 2.729210 2.729197 0.000000 14 H 4.041217 1.082271 3.387632 0.000000 15 H 2.763997 1.082254 2.614543 1.794484 0.000000 16 H 1.082252 2.763986 2.614625 3.795254 2.184444 17 H 1.082270 4.041213 3.387614 5.119741 3.795259 18 O 3.319029 3.318492 1.409592 3.881926 2.751235 19 O 3.506546 3.506994 1.406354 4.019908 3.746067 16 17 18 19 16 H 0.000000 17 H 1.794491 0.000000 18 O 2.751789 3.882685 0.000000 19 O 3.745824 4.019190 2.641267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205422 0.6693583 0.6368865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6717167746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594583787506E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 0.000023346 0.000005996 0.000495150 2 6 -0.000261176 -0.000002523 -0.000089314 3 6 -0.000639494 0.000053341 -0.000954390 4 6 -0.000639160 -0.000051998 -0.000954229 5 6 -0.000260752 0.000002675 -0.000089889 6 6 0.000023414 -0.000006737 0.000494568 7 1 0.000028731 -0.000001432 0.000090629 8 1 -0.000014067 -0.000001179 0.000007482 9 1 -0.000014007 0.000001183 0.000007369 10 1 0.000028723 0.000001304 0.000090513 11 6 -0.001972640 -0.000126117 -0.003215970 12 6 -0.001973294 0.000129006 -0.003216775 13 16 0.004462154 -0.000002426 0.005735821 14 1 -0.000249744 -0.000011246 -0.000461728 15 1 -0.000126391 -0.000035789 -0.000163296 16 1 -0.000126351 0.000035961 -0.000163262 17 1 -0.000249654 0.000011582 -0.000461578 18 8 0.000642016 -0.000001296 0.000526166 19 8 0.001318347 -0.000000305 0.002322732 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735821 RMS 0.001277921 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 = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17532 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896134 0.728689 0.442922 2 6 0 -1.858799 1.415832 -0.072918 3 6 0 -0.707541 0.744058 -0.698549 4 6 0 -0.707584 -0.743596 -0.698964 5 6 0 -1.858835 -1.415648 -0.073616 6 6 0 -2.896143 -0.728731 0.442581 7 1 0 -3.756969 1.229492 0.884428 8 1 0 -1.837094 2.506018 -0.062135 9 1 0 -1.837145 -2.505840 -0.063343 10 1 0 -3.756971 -1.229729 0.883880 11 6 0 0.297725 -1.480502 -1.208380 12 6 0 0.297842 1.481196 -1.207480 13 16 0 1.884742 -0.000225 0.487250 14 1 0 0.322905 2.561074 -1.142497 15 1 0 1.123949 1.089850 -1.786590 16 1 0 1.123806 -1.088861 -1.787324 17 1 0 0.322732 -2.560417 -1.144011 18 8 0 3.111229 0.000524 -0.206025 19 8 0 1.393591 -0.001148 1.804350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472444 0.000000 4 C 2.874245 2.525938 1.487654 0.000000 5 C 2.437414 2.831481 2.525936 1.472445 0.000000 6 C 1.457421 2.437412 2.874242 2.468429 1.346968 7 H 1.089388 2.134077 3.469939 3.962191 3.393748 8 H 2.129683 1.090455 2.187560 3.498763 3.921744 9 H 3.440921 3.921744 3.498760 2.187561 1.090455 10 H 2.184236 3.393746 3.962189 3.469940 2.134077 11 C 4.219960 3.785317 2.493823 1.346544 2.437755 12 C 3.673089 2.437746 1.346543 2.493827 3.785316 13 S 4.836327 4.041424 2.946185 2.946160 4.041332 14 H 4.029070 2.686152 2.135523 3.489911 4.660131 15 H 4.611099 3.455390 2.158184 2.810510 4.255444 16 H 4.943421 4.255421 2.810489 2.158176 3.455392 17 H 4.868026 4.660137 3.489907 2.135522 2.686164 18 O 6.086031 5.169333 3.921534 3.921739 5.169586 19 O 4.559374 4.013728 3.351804 3.351529 4.013209 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.440920 2.492272 0.000000 9 H 2.129683 4.305426 5.011858 0.000000 10 H 1.089388 2.459221 4.305424 2.492272 0.000000 11 C 3.673095 5.307020 4.665156 2.630608 4.569573 12 C 4.219956 4.569565 2.630595 4.665156 5.307015 13 S 4.836278 5.787820 4.520525 4.520365 5.787739 14 H 4.868015 4.746252 2.415742 5.612843 5.926363 15 H 4.943439 5.565716 3.707702 4.966552 6.027871 16 H 4.611091 6.027850 4.966524 3.707718 5.565712 17 H 4.029082 5.926376 5.612849 2.415758 4.746266 18 O 6.086134 7.061983 5.548343 5.548750 7.062123 19 O 4.559124 5.374849 4.495217 4.494376 5.374473 11 12 13 14 15 11 C 0.000000 12 C 2.961699 0.000000 13 S 2.754089 2.754083 0.000000 14 H 4.042192 1.082122 3.414039 0.000000 15 H 2.761102 1.082115 2.633898 1.794722 0.000000 16 H 1.082113 2.761092 2.633977 3.792001 2.178711 17 H 1.082121 4.042189 3.414011 5.121492 3.792006 18 O 3.333761 3.333235 1.408865 3.899763 2.762988 19 O 3.530716 3.531166 1.405697 4.049106 3.762690 16 17 18 19 16 H 0.000000 17 H 1.794729 0.000000 18 O 2.763533 3.900507 0.000000 19 O 3.762449 4.048386 2.644219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079040 0.6663643 0.6356835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3632778360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648883972445E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-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 0.000048800 0.000005752 0.000503959 2 6 -0.000264749 0.000002527 -0.000130127 3 6 -0.000666846 0.000041426 -0.000976304 4 6 -0.000666534 -0.000040158 -0.000976166 5 6 -0.000264355 -0.000002351 -0.000130626 6 6 0.000048878 -0.000006429 0.000503453 7 1 0.000032214 -0.000001565 0.000092513 8 1 -0.000015640 -0.000000672 -0.000000152 9 1 -0.000015585 0.000000680 -0.000000249 10 1 0.000032208 0.000001445 0.000092413 11 6 -0.001753552 -0.000006736 -0.002898523 12 6 -0.001754162 0.000009326 -0.002899249 13 16 0.003875709 -0.000002141 0.005123710 14 1 -0.000208312 -0.000018779 -0.000400101 15 1 -0.000121620 -0.000042906 -0.000163894 16 1 -0.000121581 0.000043073 -0.000163856 17 1 -0.000208230 0.000019071 -0.000399971 18 8 0.000604302 -0.000001258 0.000612631 19 8 0.001419056 -0.000000305 0.002210539 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123710 RMS 0.001153730 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 = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854748 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41956 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895795 0.728740 0.445624 2 6 0 -1.860260 1.415872 -0.073693 3 6 0 -0.711185 0.744169 -0.703760 4 6 0 -0.711227 -0.743702 -0.704174 5 6 0 -1.860294 -1.415686 -0.074393 6 6 0 -2.895804 -0.728785 0.445280 7 1 0 -3.754969 1.229448 0.890425 8 1 0 -1.838177 2.506031 -0.062376 9 1 0 -1.838225 -2.505851 -0.063589 10 1 0 -3.754970 -1.229692 0.889871 11 6 0 0.288934 -1.480318 -1.223138 12 6 0 0.289048 1.481025 -1.222242 13 16 0 1.891932 -0.000229 0.496956 14 1 0 0.310996 2.561316 -1.166051 15 1 0 1.116833 1.086511 -1.796577 16 1 0 1.116692 -1.085512 -1.797307 17 1 0 0.310828 -2.560640 -1.167557 18 8 0 3.113628 0.000519 -0.203461 19 8 0 1.399443 -0.001149 1.812962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468571 1.472597 0.000000 4 C 2.874449 2.526171 1.487871 0.000000 5 C 2.437467 2.831558 2.526169 1.472597 0.000000 6 C 1.457525 2.437465 2.874447 2.468572 1.346913 7 H 1.089374 2.134057 3.470092 3.962377 3.393730 8 H 2.129644 1.090441 2.187611 3.498955 3.921798 9 H 3.440978 3.921798 3.498953 2.187612 1.090442 10 H 2.184260 3.393728 3.962375 3.470093 2.134057 11 C 4.219858 3.785257 2.493659 1.346198 2.437821 12 C 3.673001 2.437813 1.346197 2.493663 3.785256 13 S 4.843176 4.050916 2.961767 2.961739 4.050821 14 H 4.029807 2.686939 2.135554 3.490188 4.660769 15 H 4.610493 3.455414 2.157104 2.807993 4.253257 16 H 4.941893 4.253235 2.807974 2.157096 3.455415 17 H 4.868758 4.660773 3.490184 2.135553 2.686949 18 O 6.088085 5.172971 3.928424 3.928625 5.173219 19 O 4.566336 4.024062 3.368107 3.367831 4.023544 6 7 8 9 10 6 C 0.000000 7 H 2.184261 0.000000 8 H 3.440977 2.492305 0.000000 9 H 2.129644 4.305404 5.011882 0.000000 10 H 1.089374 2.459140 4.305403 2.492305 0.000000 11 C 3.673006 5.306894 4.665077 2.630794 4.569550 12 C 4.219855 4.569543 2.630782 4.665078 5.306891 13 S 4.843127 5.792616 4.528565 4.528401 5.792535 14 H 4.868749 4.747108 2.416630 5.613444 5.927111 15 H 4.941910 5.565506 3.708716 4.963938 6.026298 16 H 4.610486 6.026278 4.963912 3.708730 5.565502 17 H 4.029817 5.927121 5.613449 2.416645 4.747120 18 O 6.088187 7.062894 5.551385 5.551784 7.063033 19 O 4.566087 5.378978 4.503890 4.503051 5.378605 11 12 13 14 15 11 C 0.000000 12 C 2.961343 0.000000 13 S 2.778306 2.778307 0.000000 14 H 4.042097 1.081974 3.438962 0.000000 15 H 2.757328 1.082003 2.653690 1.794989 0.000000 16 H 1.082001 2.757319 2.653766 3.787741 2.172023 17 H 1.081973 4.042094 3.438924 5.121957 3.787747 18 O 3.348360 3.347845 1.408235 3.916505 2.775714 19 O 3.555147 3.555598 1.405140 4.077433 3.780429 16 17 18 19 16 H 0.000000 17 H 1.794995 0.000000 18 O 2.776249 3.917232 0.000000 19 O 3.780190 4.076711 2.646581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954171 0.6633302 0.6344931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0549088087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698170082234E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073511 0.000006007 0.000507802 2 6 -0.000267885 0.000005521 -0.000169253 3 6 -0.000678156 0.000032382 -0.000983435 4 6 -0.000677868 -0.000031191 -0.000983317 5 6 -0.000267516 -0.000005325 -0.000169684 6 6 0.000073597 -0.000006625 0.000507367 7 1 0.000035486 -0.000001722 0.000093342 8 1 -0.000017562 -0.000000275 -0.000007806 9 1 -0.000017512 0.000000287 -0.000007889 10 1 0.000035483 0.000001610 0.000093257 11 6 -0.001559029 0.000068264 -0.002601252 12 6 -0.001559594 -0.000065944 -0.002601894 13 16 0.003344947 -0.000001886 0.004560970 14 1 -0.000174148 -0.000022157 -0.000345215 15 1 -0.000115252 -0.000045509 -0.000160036 16 1 -0.000115215 0.000045669 -0.000159996 17 1 -0.000174072 0.000022410 -0.000345105 18 8 0.000569207 -0.000001217 0.000676022 19 8 0.001491578 -0.000000301 0.002096122 ------------------------------------------------------------------- Cartesian Forces: Max 0.004560970 RMS 0.001041119 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483727 at pt 47 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66381 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895294 0.728785 0.448609 2 6 0 -1.861867 1.415934 -0.074772 3 6 0 -0.715210 0.744252 -0.709501 4 6 0 -0.715250 -0.743778 -0.709914 5 6 0 -1.861899 -1.415748 -0.075474 6 6 0 -2.895302 -0.728834 0.448263 7 1 0 -3.752602 1.229400 0.897070 8 1 0 -1.839504 2.506068 -0.063164 9 1 0 -1.839548 -2.505888 -0.064383 10 1 0 -3.752603 -1.229652 0.896510 11 6 0 0.280332 -1.479793 -1.237697 12 6 0 0.280443 1.480513 -1.236804 13 16 0 1.898746 -0.000233 0.506457 14 1 0 0.299994 2.561084 -1.188419 15 1 0 1.109372 1.082890 -1.807161 16 1 0 1.109234 -1.081880 -1.807889 17 1 0 0.299830 -2.560390 -1.189919 18 8 0 3.116108 0.000513 -0.200404 19 8 0 1.406144 -0.001150 1.821933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346874 0.000000 3 C 2.468648 1.472705 0.000000 4 C 2.874580 2.526360 1.488031 0.000000 5 C 2.437537 2.831682 2.526358 1.472706 0.000000 6 C 1.457620 2.437536 2.874579 2.468648 1.346875 7 H 1.089362 2.134045 3.470185 3.962491 3.393730 8 H 2.129633 1.090426 2.187644 3.499105 3.921899 9 H 3.441056 3.921899 3.499103 2.187644 1.090426 10 H 2.184278 3.393729 3.962490 3.470186 2.134045 11 C 4.219721 3.785056 2.493285 1.345903 2.438036 12 C 3.673012 2.438028 1.345902 2.493289 3.785055 13 S 4.849497 4.060242 2.977512 2.977481 4.060145 14 H 4.030761 2.687977 2.135621 3.490243 4.661289 15 H 4.609907 3.455482 2.156069 2.805336 4.250927 16 H 4.940297 4.250907 2.805318 2.156062 3.455483 17 H 4.869525 4.661292 3.490240 2.135620 2.687986 18 O 6.090037 5.176817 3.935902 3.936099 5.177061 19 O 4.573968 4.035531 3.385842 3.385566 4.035015 6 7 8 9 10 6 C 0.000000 7 H 2.184279 0.000000 8 H 3.441055 2.492363 0.000000 9 H 2.129634 4.305408 5.011956 0.000000 10 H 1.089362 2.459053 4.305407 2.492363 0.000000 11 C 3.673016 5.306742 4.664796 2.631241 4.569680 12 C 4.219718 4.569674 2.631230 4.664796 5.306740 13 S 4.849447 5.796749 4.536576 4.536409 5.796668 14 H 4.869517 4.748281 2.417990 5.613848 5.927913 15 H 4.940313 5.565350 3.709830 4.961122 6.024657 16 H 4.609899 6.024638 4.961098 3.709842 5.565346 17 H 4.030770 5.927921 5.613852 2.418004 4.748291 18 O 6.090137 7.063553 5.554704 5.555095 7.063690 19 O 4.573721 5.383519 4.513753 4.512916 5.383149 11 12 13 14 15 11 C 0.000000 12 C 2.960306 0.000000 13 S 2.801862 2.801869 0.000000 14 H 4.041225 1.081830 3.462507 0.000000 15 H 2.752987 1.081913 2.673779 1.795270 0.000000 16 H 1.081911 2.752979 2.673852 3.782829 2.164770 17 H 1.081829 4.041222 3.462460 5.121474 3.782834 18 O 3.362872 3.362368 1.407702 3.932327 2.789300 19 O 3.579828 3.580279 1.404683 4.104976 3.799150 16 17 18 19 16 H 0.000000 17 H 1.795276 0.000000 18 O 2.789825 3.933038 0.000000 19 O 3.798912 4.104253 2.648363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830597 0.6602704 0.6333106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7463774938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742950128807E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 0.000096111 0.000006591 0.000505807 2 6 -0.000269875 0.000006352 -0.000204246 3 6 -0.000675534 0.000025496 -0.000976519 4 6 -0.000675272 -0.000024380 -0.000976422 5 6 -0.000269530 -0.000006140 -0.000204615 6 6 0.000096203 -0.000007156 0.000505439 7 1 0.000038376 -0.000001881 0.000092966 8 1 -0.000019588 -0.000000032 -0.000014988 9 1 -0.000019541 0.000000048 -0.000015059 10 1 0.000038376 0.000001776 0.000092896 11 6 -0.001388873 0.000107992 -0.002328170 12 6 -0.001389393 -0.000105915 -0.002328723 13 16 0.002875111 -0.000001658 0.004054362 14 1 -0.000146708 -0.000022588 -0.000297270 15 1 -0.000107935 -0.000044498 -0.000153160 16 1 -0.000107901 0.000044651 -0.000153120 17 1 -0.000146638 0.000022809 -0.000297179 18 8 0.000535599 -0.000001171 0.000717013 19 8 0.001537011 -0.000000297 0.001980989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054362 RMS 0.000940449 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157367 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90806 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894620 0.728826 0.451862 2 6 0 -1.863623 1.416012 -0.076174 3 6 0 -0.719564 0.744314 -0.715730 4 6 0 -0.719602 -0.743833 -0.716142 5 6 0 -1.863653 -1.415824 -0.076878 6 6 0 -2.894628 -0.728879 0.451514 7 1 0 -3.749862 1.229352 0.904327 8 1 0 -1.841105 2.506126 -0.064552 9 1 0 -1.841146 -2.505944 -0.065776 10 1 0 -3.749863 -1.229611 0.903763 11 6 0 0.271902 -1.479053 -1.252004 12 6 0 0.272010 1.479787 -1.251115 13 16 0 1.905175 -0.000237 0.515736 14 1 0 0.289744 2.560536 -1.209596 15 1 0 1.101668 1.079178 -1.818178 16 1 0 1.101532 -1.078157 -1.818903 17 1 0 0.289586 -2.559826 -1.211091 18 8 0 3.118661 0.000508 -0.196893 19 8 0 1.413662 -0.001152 1.831234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468680 1.472780 0.000000 4 C 2.874659 2.526514 1.488147 0.000000 5 C 2.437618 2.831835 2.526513 1.472781 0.000000 6 C 1.457705 2.437617 2.874658 2.468680 1.346848 7 H 1.089353 2.134038 3.470238 3.962557 3.393745 8 H 2.129641 1.090409 2.187663 3.499225 3.922034 9 H 3.441148 3.922034 3.499223 2.187664 1.090409 10 H 2.184292 3.393744 3.962556 3.470239 2.134038 11 C 4.219569 3.784765 2.492781 1.345651 2.438343 12 C 3.673094 2.438336 1.345651 2.492785 3.784765 13 S 4.855270 4.069393 2.993346 2.993312 4.069293 14 H 4.031846 2.689159 2.135713 3.490148 4.661718 15 H 4.609355 3.455574 2.155090 2.802655 4.248563 16 H 4.938704 4.248545 2.802639 2.155083 3.455574 17 H 4.870300 4.661720 3.490145 2.135712 2.689167 18 O 6.091870 5.180867 3.943908 3.944100 5.181105 19 O 4.582230 4.048105 3.404907 3.404632 4.047590 6 7 8 9 10 6 C 0.000000 7 H 2.184292 0.000000 8 H 3.441146 2.492435 0.000000 9 H 2.129642 4.305431 5.012070 0.000000 10 H 1.089353 2.458963 4.305429 2.492435 0.000000 11 C 3.673098 5.306582 4.664386 2.631846 4.569918 12 C 4.219567 4.569913 2.631836 4.664387 5.306581 13 S 4.855219 5.800201 4.544579 4.544408 5.800119 14 H 4.870294 4.749647 2.419630 5.614111 5.928738 15 H 4.938720 5.565243 3.710971 4.958242 6.023024 16 H 4.609347 6.023007 4.958220 3.710981 5.565239 17 H 4.031854 5.928744 5.614114 2.419642 4.749655 18 O 6.091968 7.063947 5.558320 5.558703 7.064082 19 O 4.581984 5.388439 4.524815 4.523981 5.388071 11 12 13 14 15 11 C 0.000000 12 C 2.958840 0.000000 13 S 2.824781 2.824794 0.000000 14 H 4.039852 1.081692 3.484817 0.000000 15 H 2.748383 1.081842 2.694052 1.795555 0.000000 16 H 1.081840 2.748376 2.694122 3.777611 2.157335 17 H 1.081692 4.039850 3.484761 5.120363 3.777616 18 O 3.377336 3.376843 1.407263 3.947415 2.803632 19 O 3.604742 3.605194 1.404322 4.131838 3.818725 16 17 18 19 16 H 0.000000 17 H 1.795560 0.000000 18 O 2.804147 3.948110 0.000000 19 O 3.818490 4.131114 2.649589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708155 0.6571980 0.6321312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4375601405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783710488554E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-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 0.000115451 0.000007392 0.000497430 2 6 -0.000270117 0.000005386 -0.000232942 3 6 -0.000661776 0.000020226 -0.000957181 4 6 -0.000661535 -0.000019181 -0.000957104 5 6 -0.000269796 -0.000005163 -0.000233253 6 6 0.000115549 -0.000007910 0.000497120 7 1 0.000040727 -0.000002027 0.000091329 8 1 -0.000021470 0.000000043 -0.000021227 9 1 -0.000021427 -0.000000023 -0.000021287 10 1 0.000040729 0.000001929 0.000091271 11 6 -0.001241501 0.000122303 -0.002081413 12 6 -0.001241977 -0.000120439 -0.002081883 13 16 0.002467628 -0.000001457 0.003606570 14 1 -0.000125023 -0.000021143 -0.000256016 15 1 -0.000100237 -0.000041021 -0.000144542 16 1 -0.000100206 0.000041164 -0.000144504 17 1 -0.000124959 0.000021337 -0.000255942 18 8 0.000502456 -0.000001122 0.000737164 19 8 0.001557484 -0.000000292 0.001866409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606570 RMS 0.000851378 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901763 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893776 0.728863 0.455353 2 6 0 -1.865522 1.416096 -0.077897 3 6 0 -0.724192 0.744361 -0.722390 4 6 0 -0.724228 -0.743873 -0.722802 5 6 0 -1.865549 -1.415907 -0.078604 6 6 0 -2.893783 -0.728919 0.455002 7 1 0 -3.746761 1.229305 0.912132 8 1 0 -1.842992 2.506198 -0.066552 9 1 0 -1.843029 -2.506014 -0.067781 10 1 0 -3.746761 -1.229572 0.911563 11 6 0 0.263625 -1.478208 -1.266026 12 6 0 0.263730 1.478954 -1.265140 13 16 0 1.911228 -0.000240 0.524791 14 1 0 0.280095 2.559810 -1.229617 15 1 0 1.093801 1.075541 -1.829493 16 1 0 1.093667 -1.074509 -1.830215 17 1 0 0.279942 -2.559084 -1.231107 18 8 0 3.121273 0.000502 -0.192984 19 8 0 1.421948 -0.001153 1.840830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472832 0.000000 4 C 2.874706 2.526642 1.488233 0.000000 5 C 2.437703 2.832003 2.526641 1.472833 0.000000 6 C 1.457781 2.437702 2.874705 2.468687 1.346830 7 H 1.089345 2.134036 3.470268 3.962593 3.393768 8 H 2.129659 1.090393 2.187672 3.499322 3.922188 9 H 3.441244 3.922188 3.499321 2.187672 1.090393 10 H 2.184302 3.393767 3.962592 3.470268 2.134036 11 C 4.219418 3.784431 2.492215 1.345435 2.438696 12 C 3.673224 2.438690 1.345434 2.492218 3.784431 13 S 4.860502 4.078368 3.009207 3.009171 4.078265 14 H 4.032982 2.690393 2.135820 3.489963 4.662075 15 H 4.608847 3.455670 2.154171 2.800046 4.246254 16 H 4.937172 4.246237 2.800031 2.154165 3.455670 17 H 4.871059 4.662077 3.489960 2.135819 2.690399 18 O 6.093575 5.185101 3.952366 3.952553 5.185334 19 O 4.591072 4.061720 3.425173 3.424897 4.061206 6 7 8 9 10 6 C 0.000000 7 H 2.184303 0.000000 8 H 3.441243 2.492511 0.000000 9 H 2.129660 4.305465 5.012211 0.000000 10 H 1.089345 2.458877 4.305463 2.492511 0.000000 11 C 3.673227 5.306430 4.663911 2.632522 4.570220 12 C 4.219417 4.570216 2.632512 4.663912 5.306429 13 S 4.860450 5.802987 4.552591 4.552416 5.802904 14 H 4.871055 4.751095 2.421383 5.614275 5.929556 15 H 4.937187 5.565176 3.712074 4.955414 6.021459 16 H 4.608840 6.021442 4.955395 3.712084 5.565171 17 H 4.032988 5.929561 5.614278 2.421394 4.751102 18 O 6.093671 7.064072 5.562232 5.562606 7.064205 19 O 4.590827 5.393705 4.537042 4.536210 5.393339 11 12 13 14 15 11 C 0.000000 12 C 2.957162 0.000000 13 S 2.847106 2.847125 0.000000 14 H 4.038216 1.081563 3.506051 0.000000 15 H 2.743778 1.081783 2.714432 1.795835 0.000000 16 H 1.081781 2.743771 2.714500 3.772385 2.150050 17 H 1.081563 4.038214 3.505988 5.118894 3.772390 18 O 3.391777 3.391296 1.406914 3.961938 2.818601 19 O 3.629871 3.630322 1.404050 4.158125 3.839039 16 17 18 19 16 H 0.000000 17 H 1.795840 0.000000 18 O 2.819106 3.962618 0.000000 19 O 3.838806 4.157401 2.650303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586759 0.6541244 0.6309508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1284735843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820899174852E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-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 0.000130700 0.000008323 0.000482608 2 6 -0.000268181 0.000003209 -0.000253880 3 6 -0.000639813 0.000016175 -0.000927518 4 6 -0.000639595 -0.000015200 -0.000927459 5 6 -0.000267881 -0.000002979 -0.000254142 6 6 0.000130802 -0.000008799 0.000482354 7 1 0.000042413 -0.000002155 0.000088475 8 1 -0.000023002 -0.000000037 -0.000026173 9 1 -0.000022961 0.000000059 -0.000026223 10 1 0.000042417 0.000002064 0.000088427 11 6 -0.001114578 0.000120308 -0.001861553 12 6 -0.001115011 -0.000118632 -0.001861944 13 16 0.002120926 -0.000001281 0.003216975 14 1 -0.000107981 -0.000018696 -0.000220942 15 1 -0.000092610 -0.000036187 -0.000135196 16 1 -0.000092581 0.000036321 -0.000135161 17 1 -0.000107923 0.000018866 -0.000220882 18 8 0.000469012 -0.000001070 0.000738689 19 8 0.001555846 -0.000000289 0.001753543 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216975 RMS 0.000773083 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 = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746227 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39658 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892769 0.728895 0.459040 2 6 0 -1.867551 1.416182 -0.079924 3 6 0 -0.729042 0.744396 -0.729418 4 6 0 -0.729077 -0.743901 -0.729830 5 6 0 -1.867576 -1.415990 -0.080632 6 6 0 -2.892775 -0.728954 0.458688 7 1 0 -3.743326 1.229260 0.920394 8 1 0 -1.845159 2.506277 -0.069133 9 1 0 -1.845192 -2.506091 -0.070366 10 1 0 -3.743325 -1.229535 0.919821 11 6 0 0.255479 -1.477339 -1.279747 12 6 0 0.255581 1.478098 -1.278864 13 16 0 1.916931 -0.000244 0.533632 14 1 0 0.270909 2.559007 -1.248547 15 1 0 1.085828 1.072100 -1.841006 16 1 0 1.085696 -1.071057 -1.841725 17 1 0 0.270761 -2.558266 -1.250032 18 8 0 3.123922 0.000496 -0.188744 19 8 0 1.430936 -0.001155 1.850685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346817 0.000000 3 C 2.468681 1.472868 0.000000 4 C 2.874735 2.526748 1.488297 0.000000 5 C 2.437785 2.832172 2.526748 1.472869 0.000000 6 C 1.457849 2.437785 2.874734 2.468681 1.346818 7 H 1.089339 2.134035 3.470285 3.962613 3.393794 8 H 2.129681 1.090378 2.187673 3.499402 3.922348 9 H 3.441340 3.922348 3.499401 2.187674 1.090379 10 H 2.184310 3.393794 3.962612 3.470285 2.134035 11 C 4.219279 3.784085 2.491637 1.345248 2.439058 12 C 3.673380 2.439053 1.345247 2.491639 3.784085 13 S 4.865226 4.087177 3.025055 3.025016 4.087071 14 H 4.034108 2.691606 2.135933 3.489734 4.662376 15 H 4.608387 3.455756 2.153316 2.797579 4.244067 16 H 4.935740 4.244051 2.797565 2.153310 3.455755 17 H 4.871783 4.662378 3.489731 2.135932 2.691612 18 O 6.095143 5.189491 3.961193 3.961377 5.189718 19 O 4.600443 4.076286 3.446489 3.446213 4.075773 6 7 8 9 10 6 C 0.000000 7 H 2.184310 0.000000 8 H 3.441339 2.492584 0.000000 9 H 2.129682 4.305504 5.012368 0.000000 10 H 1.089339 2.458795 4.305503 2.492584 0.000000 11 C 3.673383 5.306293 4.663418 2.633202 4.570552 12 C 4.219278 4.570548 2.633193 4.663418 5.306292 13 S 4.865173 5.805150 4.560624 4.560444 5.805067 14 H 4.871780 4.752538 2.423126 5.614375 5.930341 15 H 4.935754 5.565137 3.713096 4.952725 6.020000 16 H 4.608380 6.019984 4.952707 3.713104 5.565132 17 H 4.034113 5.930345 5.614377 2.423136 4.752544 18 O 6.095237 7.063933 5.566418 5.566784 7.064062 19 O 4.600198 5.399291 4.550353 4.549522 5.398926 11 12 13 14 15 11 C 0.000000 12 C 2.955437 0.000000 13 S 2.868898 2.868923 0.000000 14 H 4.036497 1.081443 3.526374 0.000000 15 H 2.739366 1.081734 2.734878 1.796105 0.000000 16 H 1.081732 2.739360 2.734943 3.767373 2.143156 17 H 1.081443 4.036495 3.526303 5.117273 3.767378 18 O 3.406208 3.405738 1.406647 3.976034 2.834102 19 O 3.655191 3.655642 1.403859 4.183937 3.859994 16 17 18 19 16 H 0.000000 17 H 1.796110 0.000000 18 O 2.834596 3.976698 0.000000 19 O 3.859763 4.183212 2.650561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466390 0.6510578 0.6297659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8192610532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854917165003E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 0.000141382 0.000009282 0.000461815 2 6 -0.000263834 0.000000433 -0.000266532 3 6 -0.000612302 0.000013064 -0.000889787 4 6 -0.000612102 -0.000012157 -0.000889739 5 6 -0.000263550 -0.000000200 -0.000266747 6 6 0.000141486 -0.000009717 0.000461604 7 1 0.000043360 -0.000002260 0.000084543 8 1 -0.000024042 -0.000000238 -0.000029647 9 1 -0.000024003 0.000000261 -0.000029688 10 1 0.000043366 0.000002176 0.000084506 11 6 -0.001005520 0.000109377 -0.001667892 12 6 -0.001005911 -0.000107865 -0.001668211 13 16 0.001831156 -0.000001128 0.002882458 14 1 -0.000094533 -0.000015891 -0.000191406 15 1 -0.000085382 -0.000030908 -0.000125845 16 1 -0.000085356 0.000031032 -0.000125814 17 1 -0.000094480 0.000016041 -0.000191358 18 8 0.000434870 -0.000001016 0.000724221 19 8 0.001535395 -0.000000287 0.001643518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882458 RMS 0.000704460 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712829 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64085 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891620 0.728923 0.462872 2 6 0 -1.869694 1.416263 -0.082218 3 6 0 -0.734069 0.744424 -0.736746 4 6 0 -0.734102 -0.743921 -0.737157 5 6 0 -1.869717 -1.416069 -0.082928 6 6 0 -2.891625 -0.728986 0.462518 7 1 0 -3.739600 1.229219 0.929007 8 1 0 -1.847580 2.506358 -0.072231 9 1 0 -1.847610 -2.506170 -0.073468 10 1 0 -3.739598 -1.229502 0.928430 11 6 0 0.247442 -1.476503 -1.293171 12 6 0 0.247540 1.477273 -1.292290 13 16 0 1.922323 -0.000247 0.542286 14 1 0 0.262071 2.558200 -1.266480 15 1 0 1.077782 1.068927 -1.852654 16 1 0 1.077653 -1.067873 -1.853370 17 1 0 0.261928 -2.557444 -1.267961 18 8 0 3.126584 0.000490 -0.184251 19 8 0 1.440550 -0.001157 1.860760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472894 0.000000 4 C 2.874755 2.526837 1.488345 0.000000 5 C 2.437862 2.832332 2.526837 1.472895 0.000000 6 C 1.457908 2.437862 2.874755 2.468673 1.346808 7 H 1.089334 2.134036 3.470299 3.962625 3.393822 8 H 2.129702 1.090366 2.187670 3.499468 3.922505 9 H 3.441430 3.922504 3.499467 2.187671 1.090366 10 H 2.184317 3.393821 3.962625 3.470299 2.134036 11 C 4.219158 3.783750 2.491081 1.345086 2.439406 12 C 3.673546 2.439401 1.345085 2.491083 3.783750 13 S 4.869501 4.095839 3.040867 3.040825 4.095731 14 H 4.035180 2.692753 2.136048 3.489491 4.662632 15 H 4.607972 3.455821 2.152523 2.795295 4.242038 16 H 4.934427 4.242023 2.795283 2.152518 3.455820 17 H 4.872458 4.662633 3.489489 2.136047 2.692758 18 O 6.096570 5.193999 3.970306 3.970485 5.194221 19 O 4.610293 4.091693 3.468701 3.468426 4.091181 6 7 8 9 10 6 C 0.000000 7 H 2.184317 0.000000 8 H 3.441429 2.492649 0.000000 9 H 2.129702 4.305545 5.012528 0.000000 10 H 1.089334 2.458721 4.305544 2.492649 0.000000 11 C 3.673549 5.306176 4.662938 2.633843 4.570887 12 C 4.219157 4.570883 2.633835 4.662939 5.306176 13 S 4.869447 5.806764 4.568684 4.568500 5.806680 14 H 4.872456 4.753917 2.424778 5.614435 5.931077 15 H 4.934440 5.565114 3.714008 4.950226 6.018667 16 H 4.607966 6.018652 4.950209 3.714016 5.565109 17 H 4.035184 5.931080 5.614436 2.424787 4.753922 18 O 6.096662 7.063541 5.570838 5.571196 7.063668 19 O 4.610049 5.405177 4.564634 4.563805 5.404813 11 12 13 14 15 11 C 0.000000 12 C 2.953776 0.000000 13 S 2.890235 2.890265 0.000000 14 H 4.034818 1.081333 3.545944 0.000000 15 H 2.735269 1.081691 2.755380 1.796363 0.000000 16 H 1.081690 2.735263 2.755442 3.762714 2.136800 17 H 1.081332 4.034816 3.545865 5.115645 3.762719 18 O 3.420625 3.420166 1.406450 3.989804 2.850039 19 O 3.680683 3.681134 1.403738 4.209364 3.881510 16 17 18 19 16 H 0.000000 17 H 1.796367 0.000000 18 O 2.850522 3.990452 0.000000 19 O 3.881280 4.208640 2.650431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347080 0.6480036 0.6285734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5101408787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886115937078E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 0.000147416 0.000010178 0.000435964 2 6 -0.000257075 -0.000002441 -0.000271234 3 6 -0.000581402 0.000010701 -0.000846215 4 6 -0.000581218 -0.000009857 -0.000846175 5 6 -0.000256806 0.000002672 -0.000271407 6 6 0.000147522 -0.000010575 0.000435793 7 1 0.000043546 -0.000002340 0.000079739 8 1 -0.000024530 -0.000000508 -0.000031651 9 1 -0.000024493 0.000000532 -0.000031685 10 1 0.000043554 0.000002263 0.000079708 11 6 -0.000911834 0.000094771 -0.001498778 12 6 -0.000912187 -0.000093404 -0.001499036 13 16 0.001592928 -0.000000995 0.002598162 14 1 -0.000083805 -0.000013149 -0.000166714 15 1 -0.000078763 -0.000025805 -0.000116943 16 1 -0.000078740 0.000025921 -0.000116917 17 1 -0.000083757 0.000013283 -0.000166675 18 8 0.000399969 -0.000000961 0.000696670 19 8 0.001499675 -0.000000287 0.001537395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598162 RMS 0.000644305 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 = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804359 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88514 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890352 0.728947 0.466793 2 6 0 -1.871931 1.416336 -0.084736 3 6 0 -0.739231 0.744445 -0.744304 4 6 0 -0.739263 -0.743935 -0.744715 5 6 0 -1.871952 -1.416141 -0.085448 6 6 0 -2.890356 -0.729013 0.466438 7 1 0 -3.735636 1.229182 0.937855 8 1 0 -1.850220 2.506438 -0.075754 9 1 0 -1.850245 -2.506247 -0.076994 10 1 0 -3.735633 -1.229473 0.937275 11 6 0 0.239489 -1.475729 -1.306316 12 6 0 0.239584 1.476512 -1.305437 13 16 0 1.927455 -0.000250 0.550789 14 1 0 0.253489 2.557432 -1.283526 15 1 0 1.069676 1.066054 -1.864405 16 1 0 1.069549 -1.064988 -1.865119 17 1 0 0.253351 -2.556662 -1.285004 18 8 0 3.129231 0.000483 -0.179588 19 8 0 1.450711 -0.001159 1.871021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.468667 1.472914 0.000000 4 C 2.874772 2.526912 1.488381 0.000000 5 C 2.437932 2.832478 2.526911 1.472915 0.000000 6 C 1.457960 2.437931 2.874772 2.468667 1.346800 7 H 1.089330 2.134037 3.470313 3.962636 3.393848 8 H 2.129720 1.090354 2.187664 3.499523 3.922651 9 H 3.441512 3.922651 3.499522 2.187664 1.090355 10 H 2.184322 3.393847 3.962636 3.470313 2.134037 11 C 4.219054 3.783437 2.490568 1.344944 2.439724 12 C 3.673711 2.439719 1.344943 2.490570 3.783437 13 S 4.873402 4.104381 3.056641 3.056596 4.104270 14 H 4.036175 2.693810 2.136159 3.489255 4.662851 15 H 4.607596 3.455861 2.151791 2.793211 4.240183 16 H 4.933237 4.240170 2.793199 2.151786 3.455860 17 H 4.873077 4.662851 3.489253 2.136158 2.693814 18 O 6.097856 5.198583 3.979621 3.979796 5.198800 19 O 4.620578 4.107826 3.491661 3.491386 4.107315 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441511 2.492705 0.000000 9 H 2.129720 4.305583 5.012685 0.000000 10 H 1.089330 2.458656 4.305583 2.492705 0.000000 11 C 3.673713 5.306078 4.662491 2.634423 4.571207 12 C 4.219053 4.571204 2.634416 4.662491 5.306078 13 S 4.873347 5.807919 4.576775 4.576587 5.807833 14 H 4.873075 4.755197 2.426295 5.614469 5.931754 15 H 4.933249 5.565096 3.714804 4.947940 6.017462 16 H 4.607590 6.017448 4.947925 3.714811 5.565091 17 H 4.036179 5.931756 5.614470 2.426303 4.755202 18 O 6.097946 7.062916 5.575439 5.575787 7.063040 19 O 4.620334 5.411352 4.579751 4.578924 5.410989 11 12 13 14 15 11 C 0.000000 12 C 2.952241 0.000000 13 S 2.911204 2.911238 0.000000 14 H 4.033250 1.081232 3.564914 0.000000 15 H 2.731545 1.081653 2.775960 1.796605 0.000000 16 H 1.081652 2.731539 2.776018 3.758474 2.131042 17 H 1.081231 4.033249 3.564828 5.114094 3.758479 18 O 3.435016 3.434568 1.406313 4.003319 2.866325 19 O 3.706331 3.706781 1.403674 4.234489 3.903530 16 17 18 19 16 H 0.000000 17 H 1.796609 0.000000 18 O 2.866799 4.003951 0.000000 19 O 3.903302 4.233765 2.649987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228883 0.6449640 0.6273705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2013431572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914800040732E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-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 0.000149053 0.000010916 0.000406280 2 6 -0.000248099 -0.000005068 -0.000269014 3 6 -0.000548786 0.000008933 -0.000798866 4 6 -0.000548619 -0.000008149 -0.000798833 5 6 -0.000247841 0.000005294 -0.000269151 6 6 0.000149158 -0.000011277 0.000406142 7 1 0.000043009 -0.000002392 0.000074304 8 1 -0.000024475 -0.000000797 -0.000032331 9 1 -0.000024440 0.000000821 -0.000032358 10 1 0.000043018 0.000002322 0.000074281 11 6 -0.000831261 0.000079752 -0.001351945 12 6 -0.000831578 -0.000078509 -0.001352150 13 16 0.001399908 -0.000000880 0.002358223 14 1 -0.000075127 -0.000010702 -0.000146168 15 1 -0.000072850 -0.000021230 -0.000108738 16 1 -0.000072829 0.000021339 -0.000108715 17 1 -0.000075083 0.000010822 -0.000146137 18 8 0.000364566 -0.000000907 0.000659037 19 8 0.001452277 -0.000000289 0.001436140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358223 RMS 0.000591453 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 = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996218 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12943 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888994 0.728968 0.470748 2 6 0 -1.874242 1.416402 -0.087429 3 6 0 -0.744495 0.744463 -0.752030 4 6 0 -0.744525 -0.743945 -0.752441 5 6 0 -1.874260 -1.416204 -0.088142 6 6 0 -2.888997 -0.729038 0.470392 7 1 0 -3.731491 1.229150 0.946824 8 1 0 -1.853032 2.506512 -0.079599 9 1 0 -1.853053 -2.506319 -0.080842 10 1 0 -3.731487 -1.229449 0.946241 11 6 0 0.231597 -1.475033 -1.319213 12 6 0 0.231690 1.475828 -1.318336 13 16 0 1.932384 -0.000253 0.559183 14 1 0 0.245090 2.556725 -1.299806 15 1 0 1.061507 1.063480 -1.876252 16 1 0 1.061383 -1.062402 -1.876963 17 1 0 0.244956 -2.555941 -1.301281 18 8 0 3.131834 0.000477 -0.174835 19 8 0 1.461343 -0.001161 1.881441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472931 0.000000 4 C 2.874789 2.526975 1.488409 0.000000 5 C 2.437992 2.832606 2.526974 1.472931 0.000000 6 C 1.458006 2.437992 2.874788 2.468664 1.346792 7 H 1.089326 2.134038 3.470328 3.962647 3.393871 8 H 2.129733 1.090345 2.187655 3.499569 3.922783 9 H 3.441584 3.922783 3.499568 2.187656 1.090345 10 H 2.184327 3.393870 3.962647 3.470327 2.134038 11 C 4.218966 3.783153 2.490104 1.344818 2.440006 12 C 3.673865 2.440002 1.344817 2.490106 3.783154 13 S 4.877014 4.112836 3.072387 3.072340 4.112722 14 H 4.037083 2.694766 2.136266 3.489036 4.663040 15 H 4.607251 3.455874 2.151114 2.791324 4.238502 16 H 4.932163 4.238490 2.791313 2.151109 3.455873 17 H 4.873639 4.663041 3.489034 2.136265 2.694770 18 O 6.099004 5.203200 3.989060 3.989230 5.203411 19 O 4.631261 4.124568 3.515231 3.514956 4.124058 6 7 8 9 10 6 C 0.000000 7 H 2.184327 0.000000 8 H 3.441584 2.492751 0.000000 9 H 2.129734 4.305618 5.012831 0.000000 10 H 1.089327 2.458598 4.305618 2.492751 0.000000 11 C 3.673868 5.305997 4.662084 2.634934 4.571502 12 C 4.218965 4.571499 2.634928 4.662085 5.305996 13 S 4.876959 5.808716 4.584898 4.584706 5.808629 14 H 4.873637 4.756365 2.427662 5.614489 5.932369 15 H 4.932174 5.565073 3.715487 4.945869 6.016376 16 H 4.607245 6.016363 4.945855 3.715493 5.565068 17 H 4.037086 5.932371 5.614490 2.427669 4.756368 18 O 6.099092 7.062081 5.580159 5.580498 7.062203 19 O 4.631018 5.417813 4.595562 4.594735 5.417451 11 12 13 14 15 11 C 0.000000 12 C 2.950862 0.000000 13 S 2.931897 2.931937 0.000000 14 H 4.031828 1.081139 3.583426 0.000000 15 H 2.728203 1.081618 2.796658 1.796833 0.000000 16 H 1.081617 2.728198 2.796714 3.754667 2.125882 17 H 1.081139 4.031827 3.583333 5.112666 3.754671 18 O 3.449363 3.448926 1.406223 4.016623 2.882889 19 O 3.732125 3.732575 1.403655 4.259388 3.926014 16 17 18 19 16 H 0.000000 17 H 1.796836 0.000000 18 O 2.883352 4.017240 0.000000 19 O 3.925787 4.258664 2.649304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111854 0.6419390 0.6261546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8930605916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941233221255E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-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 0.000146804 0.000011427 0.000374120 2 6 -0.000237276 -0.000007258 -0.000261296 3 6 -0.000515699 0.000007643 -0.000749602 4 6 -0.000515549 -0.000006916 -0.000749577 5 6 -0.000237029 0.000007477 -0.000261403 6 6 0.000146909 -0.000011753 0.000374011 7 1 0.000041832 -0.000002412 0.000068495 8 1 -0.000023939 -0.000001062 -0.000031923 9 1 -0.000023905 0.000001086 -0.000031944 10 1 0.000041843 0.000002348 0.000068476 11 6 -0.000761825 0.000066033 -0.001224814 12 6 -0.000762112 -0.000064898 -0.001224978 13 16 0.001245356 -0.000000780 0.002156350 14 1 -0.000068007 -0.000008639 -0.000129102 15 1 -0.000067657 -0.000017321 -0.000101321 16 1 -0.000067638 0.000017423 -0.000101301 17 1 -0.000067967 0.000008747 -0.000129079 18 8 0.000329141 -0.000000853 0.000614316 19 8 0.001396716 -0.000000292 0.001340571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156350 RMS 0.000544866 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247366 at pt 72 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37373 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887578 0.728986 0.474683 2 6 0 -1.876606 1.416459 -0.090247 3 6 0 -0.749833 0.744477 -0.759866 4 6 0 -0.749861 -0.743952 -0.760276 5 6 0 -1.876622 -1.416259 -0.090961 6 6 0 -2.887580 -0.729059 0.474326 7 1 0 -3.727227 1.229120 0.955806 8 1 0 -1.855970 2.506580 -0.083661 9 1 0 -1.855986 -2.506383 -0.084906 10 1 0 -3.727221 -1.229427 0.955221 11 6 0 0.223744 -1.474417 -1.331895 12 6 0 0.223834 1.475224 -1.331020 13 16 0 1.937168 -0.000256 0.567513 14 1 0 0.236815 2.556087 -1.315438 15 1 0 1.053262 1.061187 -1.888201 16 1 0 1.053140 -1.060097 -1.888910 17 1 0 0.236686 -2.555290 -1.316910 18 8 0 3.134366 0.000470 -0.170070 19 8 0 1.472376 -0.001163 1.891995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346784 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874805 2.527028 1.488430 0.000000 5 C 2.438044 2.832717 2.527027 1.472945 0.000000 6 C 1.458045 2.438044 2.874805 2.468665 1.346785 7 H 1.089323 2.134038 3.470344 3.962658 3.393890 8 H 2.129743 1.090337 2.187647 3.499606 3.922900 9 H 3.441647 3.922900 3.499606 2.187647 1.090337 10 H 2.184330 3.393890 3.962658 3.470344 2.134038 11 C 4.218890 3.782899 2.489691 1.344706 2.440253 12 C 3.674005 2.440250 1.344705 2.489693 3.782899 13 S 4.880429 4.121238 3.088128 3.088079 4.121121 14 H 4.037903 2.695625 2.136367 3.488839 4.663206 15 H 4.606929 3.455862 2.150487 2.789623 4.236983 16 H 4.931191 4.236972 2.789613 2.150483 3.455861 17 H 4.874146 4.663206 3.488836 2.136366 2.695628 18 O 6.100021 5.207806 3.998551 3.998716 5.208011 19 O 4.642315 4.141813 3.539288 3.539013 4.141304 6 7 8 9 10 6 C 0.000000 7 H 2.184330 0.000000 8 H 3.441647 2.492789 0.000000 9 H 2.129743 4.305649 5.012964 0.000000 10 H 1.089323 2.458548 4.305648 2.492789 0.000000 11 C 3.674007 5.305927 4.661721 2.635377 4.571766 12 C 4.218890 4.571763 2.635371 4.661721 5.305927 13 S 4.880372 5.809260 4.593054 4.592858 5.809172 14 H 4.874144 4.757417 2.428883 5.614502 5.932924 15 H 4.931202 5.565038 3.716067 4.944002 6.015395 16 H 4.606923 6.015383 4.943989 3.716072 5.565034 17 H 4.037905 5.932925 5.614502 2.428889 4.757420 18 O 6.100106 7.061065 5.584936 5.585265 7.061183 19 O 4.642072 5.424566 4.611928 4.611102 5.424203 11 12 13 14 15 11 C 0.000000 12 C 2.949641 0.000000 13 S 2.952409 2.952453 0.000000 14 H 4.030559 1.081054 3.601610 0.000000 15 H 2.725228 1.081586 2.817531 1.797045 0.000000 16 H 1.081584 2.725223 2.817584 3.751273 2.121284 17 H 1.081054 4.030558 3.601511 5.111377 3.751276 18 O 3.463647 3.463221 1.406169 4.029746 2.899670 19 O 3.758062 3.758510 1.403669 4.284130 3.948940 16 17 18 19 16 H 0.000000 17 H 1.797048 0.000000 18 O 2.900124 4.030347 0.000000 19 O 3.948714 4.283405 2.648457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996039 0.6389265 0.6249229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5854267774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965646162388E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-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 0.000141370 0.000011678 0.000340836 2 6 -0.000225112 -0.000008940 -0.000249661 3 6 -0.000483066 0.000006734 -0.000700042 4 6 -0.000482924 -0.000006057 -0.000700018 5 6 -0.000224877 0.000009150 -0.000249746 6 6 0.000141477 -0.000011970 0.000340755 7 1 0.000040128 -0.000002400 0.000062544 8 1 -0.000023015 -0.000001273 -0.000030698 9 1 -0.000022983 0.000001295 -0.000030711 10 1 0.000040143 0.000002344 0.000062537 11 6 -0.000701832 0.000054288 -0.001114774 12 6 -0.000702082 -0.000053249 -0.001114888 13 16 0.001122601 -0.000000699 0.001986348 14 1 -0.000062085 -0.000006962 -0.000114905 15 1 -0.000063144 -0.000014077 -0.000094688 16 1 -0.000063124 0.000014172 -0.000094667 17 1 -0.000062054 0.000007059 -0.000114892 18 8 0.000294291 -0.000000794 0.000565370 19 8 0.001336286 -0.000000297 0.001251299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986348 RMS 0.000503677 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516146 at pt 72 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61803 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886134 0.729002 0.478551 2 6 0 -1.879006 1.416507 -0.093147 3 6 0 -0.755221 0.744489 -0.767762 4 6 0 -0.755248 -0.743957 -0.768172 5 6 0 -1.879018 -1.416304 -0.093861 6 6 0 -2.886134 -0.729079 0.478193 7 1 0 -3.722900 1.229094 0.964705 8 1 0 -1.858987 2.506640 -0.087844 9 1 0 -1.858999 -2.506440 -0.089091 10 1 0 -3.722892 -1.229409 0.964118 11 6 0 0.215908 -1.473877 -1.344398 12 6 0 0.215995 1.474695 -1.343524 13 16 0 1.941862 -0.000259 0.575820 14 1 0 0.228617 2.555518 -1.330527 15 1 0 1.044923 1.059149 -1.900267 16 1 0 1.044803 -1.058046 -1.900975 17 1 0 0.228493 -2.554708 -1.331998 18 8 0 3.136802 0.000463 -0.165360 19 8 0 1.483749 -0.001166 1.902665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488446 0.000000 5 C 2.438089 2.832811 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874821 2.468668 1.346777 7 H 1.089319 2.134039 3.470360 3.962670 3.393906 8 H 2.129749 1.090330 2.187638 3.499637 3.923000 9 H 3.441701 3.923000 3.499637 2.187639 1.090330 10 H 2.184333 3.393905 3.962670 3.470360 2.134038 11 C 4.218825 3.782673 2.489327 1.344606 2.440466 12 C 3.674128 2.440463 1.344605 2.489329 3.782673 13 S 4.883730 4.129621 3.103887 3.103836 4.129501 14 H 4.038638 2.696392 2.136462 3.488663 4.663351 15 H 4.606623 3.455828 2.149906 2.788090 4.235611 16 H 4.930309 4.235601 2.788081 2.149902 3.455827 17 H 4.874601 4.663351 3.488661 2.136461 2.696395 18 O 6.100913 5.212362 4.008030 4.008191 5.212561 19 O 4.653721 4.159468 3.563729 3.563455 4.158959 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441701 2.492821 0.000000 9 H 2.129749 4.305674 5.013080 0.000000 10 H 1.089319 2.458503 4.305673 2.492821 0.000000 11 C 3.674130 5.305867 4.661398 2.635758 4.571997 12 C 4.218824 4.571995 2.635753 4.661398 5.305866 13 S 4.883672 5.809653 4.601243 4.601042 5.809563 14 H 4.874600 4.758359 2.429967 5.614510 5.933422 15 H 4.930318 5.564987 3.716557 4.942322 6.014503 16 H 4.606618 6.014493 4.942310 3.716562 5.564983 17 H 4.038640 5.933423 5.614510 2.429973 4.758362 18 O 6.100996 7.059894 5.589708 5.590028 7.060008 19 O 4.653478 5.431621 4.628725 4.627899 5.431258 11 12 13 14 15 11 C 0.000000 12 C 2.948572 0.000000 13 S 2.972827 2.972875 0.000000 14 H 4.029439 1.080976 3.619581 0.000000 15 H 2.722586 1.081555 2.838635 1.797242 0.000000 16 H 1.081554 2.722582 2.838686 3.748256 2.117195 17 H 1.080975 4.029438 3.619476 5.110226 3.748259 18 O 3.477849 3.477433 1.406140 4.042705 2.916621 19 O 3.784140 3.784588 1.403704 4.308773 3.972295 16 17 18 19 16 H 0.000000 17 H 1.797246 0.000000 18 O 2.917064 4.043292 0.000000 19 O 3.972071 4.308049 2.647511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881478 0.6359237 0.6236726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2785211932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988243984324E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 0.000133496 0.000011652 0.000307622 2 6 -0.000212113 -0.000010122 -0.000235571 3 6 -0.000451583 0.000006099 -0.000651549 4 6 -0.000451457 -0.000005478 -0.000651530 5 6 -0.000211891 0.000010324 -0.000235628 6 6 0.000133602 -0.000011910 0.000307563 7 1 0.000038040 -0.000002360 0.000056679 8 1 -0.000021824 -0.000001415 -0.000028931 9 1 -0.000021787 0.000001437 -0.000028943 10 1 0.000038052 0.000002309 0.000056666 11 6 -0.000649806 0.000044601 -0.001019323 12 6 -0.000650032 -0.000043645 -0.001019415 13 16 0.001025356 -0.000000618 0.001842461 14 1 -0.000057115 -0.000005623 -0.000103058 15 1 -0.000059239 -0.000011427 -0.000088777 16 1 -0.000059227 0.000011516 -0.000088767 17 1 -0.000057082 0.000005713 -0.000103043 18 8 0.000260684 -0.000000747 0.000514783 19 8 0.001273927 -0.000000305 0.001168760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842461 RMS 0.000467181 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 = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770085 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86233 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884690 0.729016 0.482311 2 6 0 -1.881424 1.416548 -0.096089 3 6 0 -0.760642 0.744499 -0.775676 4 6 0 -0.760667 -0.743959 -0.776086 5 6 0 -1.881434 -1.416343 -0.096804 6 6 0 -2.884689 -0.729096 0.481952 7 1 0 -3.718564 1.229070 0.973439 8 1 0 -1.862042 2.506691 -0.092064 9 1 0 -1.862049 -2.506488 -0.093313 10 1 0 -3.718554 -1.229393 0.972850 11 6 0 0.208072 -1.473405 -1.356753 12 6 0 0.208156 1.474235 -1.355879 13 16 0 1.946514 -0.000262 0.584140 14 1 0 0.220460 2.555014 -1.345169 15 1 0 1.036471 1.057337 -1.912467 16 1 0 1.036353 -1.056222 -1.913174 17 1 0 0.220340 -2.554191 -1.346638 18 8 0 3.139122 0.000457 -0.160762 19 8 0 1.495413 -0.001169 1.913437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874837 2.527109 1.488458 0.000000 5 C 2.438126 2.832890 2.527109 1.472971 0.000000 6 C 1.458111 2.438126 2.874837 2.468674 1.346769 7 H 1.089315 2.134038 3.470377 3.962680 3.393918 8 H 2.129752 1.090323 2.187631 3.499662 3.923084 9 H 3.441747 3.923084 3.499662 2.187631 1.090323 10 H 2.184335 3.393917 3.962680 3.470377 2.134038 11 C 4.218766 3.782472 2.489007 1.344515 2.440648 12 C 3.674233 2.440645 1.344515 2.489008 3.782472 13 S 4.886997 4.138015 3.119690 3.119636 4.137893 14 H 4.039296 2.697077 2.136551 3.488508 4.663481 15 H 4.606329 3.455775 2.149367 2.786707 4.234371 16 H 4.929503 4.234361 2.786699 2.149363 3.455774 17 H 4.875009 4.663480 3.488507 2.136550 2.697080 18 O 6.101692 5.216836 4.017446 4.017603 5.217029 19 O 4.665468 4.177456 3.588472 3.588198 4.176946 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441746 2.492847 0.000000 9 H 2.129753 4.305694 5.013179 0.000000 10 H 1.089315 2.458463 4.305694 2.492847 0.000000 11 C 3.674235 5.305812 4.661113 2.636084 4.572196 12 C 4.218765 4.572194 2.636079 4.661113 5.305811 13 S 4.886938 5.809984 4.609465 4.609259 5.809892 14 H 4.875008 4.759200 2.430930 5.614516 5.933867 15 H 4.929512 5.564918 3.716971 4.940809 6.013689 16 H 4.606324 6.013679 4.940798 3.716975 5.564914 17 H 4.039297 5.933868 5.614516 2.430935 4.759202 18 O 6.101772 7.058595 5.594423 5.594733 7.058705 19 O 4.665224 5.438992 4.645847 4.645021 5.438629 11 12 13 14 15 11 C 0.000000 12 C 2.947640 0.000000 13 S 2.993225 2.993277 0.000000 14 H 4.028456 1.080903 3.637435 0.000000 15 H 2.720243 1.081527 2.860025 1.797426 0.000000 16 H 1.081525 2.720239 2.860074 3.745576 2.113559 17 H 1.080902 4.028455 3.637325 5.109205 3.745580 18 O 3.491950 3.491545 1.406127 4.055511 2.933702 19 O 3.810363 3.810810 1.403753 4.333369 3.996074 16 17 18 19 16 H 0.000000 17 H 1.797429 0.000000 18 O 2.934135 4.056083 0.000000 19 O 3.995851 4.332645 2.646523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768211 0.6329276 0.6224009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9723876094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100921222566E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 0.000123970 0.000011395 0.000275493 2 6 -0.000198866 -0.000010862 -0.000220322 3 6 -0.000421746 0.000005696 -0.000605205 4 6 -0.000421633 -0.000005116 -0.000605197 5 6 -0.000198644 0.000011049 -0.000220347 6 6 0.000124069 -0.000011627 0.000275438 7 1 0.000035698 -0.000002295 0.000051054 8 1 -0.000020459 -0.000001491 -0.000026856 9 1 -0.000020426 0.000001512 -0.000026867 10 1 0.000035708 0.000002247 0.000051043 11 6 -0.000604524 0.000036781 -0.000936267 12 6 -0.000604742 -0.000035893 -0.000936354 13 16 0.000948100 -0.000000547 0.001719693 14 1 -0.000052894 -0.000004565 -0.000093099 15 1 -0.000055870 -0.000009277 -0.000083506 16 1 -0.000055861 0.000009363 -0.000083499 17 1 -0.000052859 0.000004647 -0.000093083 18 8 0.000228826 -0.000000706 0.000464827 19 8 0.001212154 -0.000000310 0.001093056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719693 RMS 0.000434815 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991325 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10664 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01409 -6.10664 2 -0.01388 -5.86233 3 -0.01366 -5.61803 4 -0.01341 -5.37373 5 -0.01315 -5.12943 6 -0.01286 -4.88514 7 -0.01255 -4.64085 8 -0.01221 -4.39658 9 -0.01184 -4.15231 10 -0.01143 -3.90806 11 -0.01098 -3.66381 12 -0.01049 -3.41956 13 -0.00995 -3.17532 14 -0.00935 -2.93108 15 -0.00869 -2.68684 16 -0.00797 -2.44259 17 -0.00719 -2.19834 18 -0.00634 -1.95408 19 -0.00543 -1.70982 20 -0.00448 -1.46554 21 -0.00351 -1.22127 22 -0.00254 -0.97700 23 -0.00162 -0.73273 24 -0.00082 -0.48847 25 -0.00024 -0.24425 26 0.00000 0.00000 27 -0.00030 0.24426 28 -0.00136 0.48848 29 -0.00339 0.73274 30 -0.00646 0.97702 31 -0.01051 1.22130 32 -0.01535 1.46557 33 -0.02075 1.70985 34 -0.02653 1.95412 35 -0.03250 2.19839 36 -0.03852 2.44266 37 -0.04446 2.68694 38 -0.05022 2.93121 39 -0.05570 3.17548 40 -0.06081 3.41974 41 -0.06547 3.66398 42 -0.06963 3.90819 43 -0.07324 4.15232 44 -0.07629 4.39634 45 -0.07883 4.64021 46 -0.08092 4.88399 47 -0.08267 5.12782 48 -0.08414 5.37180 49 -0.08539 5.61585 50 -0.08647 5.85989 51 -0.08740 6.10387 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884690 0.729016 0.482311 2 6 0 -1.881424 1.416548 -0.096089 3 6 0 -0.760642 0.744499 -0.775676 4 6 0 -0.760667 -0.743959 -0.776086 5 6 0 -1.881434 -1.416343 -0.096804 6 6 0 -2.884689 -0.729096 0.481952 7 1 0 -3.718564 1.229070 0.973439 8 1 0 -1.862042 2.506691 -0.092064 9 1 0 -1.862049 -2.506488 -0.093313 10 1 0 -3.718554 -1.229393 0.972850 11 6 0 0.208072 -1.473405 -1.356753 12 6 0 0.208156 1.474235 -1.355879 13 16 0 1.946514 -0.000262 0.584140 14 1 0 0.220460 2.555014 -1.345169 15 1 0 1.036471 1.057337 -1.912467 16 1 0 1.036353 -1.056222 -1.913174 17 1 0 0.220340 -2.554191 -1.346638 18 8 0 3.139122 0.000457 -0.160762 19 8 0 1.495413 -0.001169 1.913437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874837 2.527109 1.488458 0.000000 5 C 2.438126 2.832890 2.527109 1.472971 0.000000 6 C 1.458111 2.438126 2.874837 2.468674 1.346769 7 H 1.089315 2.134038 3.470377 3.962680 3.393918 8 H 2.129752 1.090323 2.187631 3.499662 3.923084 9 H 3.441747 3.923084 3.499662 2.187631 1.090323 10 H 2.184335 3.393917 3.962680 3.470377 2.134038 11 C 4.218766 3.782472 2.489007 1.344515 2.440648 12 C 3.674233 2.440645 1.344515 2.489008 3.782472 13 S 4.886997 4.138015 3.119690 3.119636 4.137893 14 H 4.039296 2.697077 2.136551 3.488508 4.663481 15 H 4.606329 3.455775 2.149367 2.786707 4.234371 16 H 4.929503 4.234361 2.786699 2.149363 3.455774 17 H 4.875009 4.663480 3.488507 2.136550 2.697080 18 O 6.101692 5.216836 4.017446 4.017603 5.217029 19 O 4.665468 4.177456 3.588472 3.588198 4.176946 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441746 2.492847 0.000000 9 H 2.129753 4.305694 5.013179 0.000000 10 H 1.089315 2.458463 4.305694 2.492847 0.000000 11 C 3.674235 5.305812 4.661113 2.636084 4.572196 12 C 4.218765 4.572194 2.636079 4.661113 5.305811 13 S 4.886938 5.809984 4.609465 4.609259 5.809892 14 H 4.875008 4.759200 2.430930 5.614516 5.933867 15 H 4.929512 5.564918 3.716971 4.940809 6.013689 16 H 4.606324 6.013679 4.940798 3.716975 5.564914 17 H 4.039297 5.933868 5.614516 2.430935 4.759202 18 O 6.101772 7.058595 5.594423 5.594733 7.058705 19 O 4.665224 5.438992 4.645847 4.645021 5.438629 11 12 13 14 15 11 C 0.000000 12 C 2.947640 0.000000 13 S 2.993225 2.993277 0.000000 14 H 4.028456 1.080903 3.637435 0.000000 15 H 2.720243 1.081527 2.860025 1.797426 0.000000 16 H 1.081525 2.720239 2.860074 3.745576 2.113559 17 H 1.080902 4.028455 3.637325 5.109205 3.745580 18 O 3.491950 3.491545 1.406127 4.055511 2.933702 19 O 3.810363 3.810810 1.403753 4.333369 3.996074 16 17 18 19 16 H 0.000000 17 H 1.797429 0.000000 18 O 2.934135 4.056083 0.000000 19 O 3.995851 4.332645 2.646523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768211 0.6329276 0.6224009 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18262 -1.11996 -1.09682 -1.02023 -0.99737 Alpha occ. eigenvalues -- -0.90918 -0.84278 -0.77435 -0.73385 -0.72667 Alpha occ. eigenvalues -- -0.63471 -0.61330 -0.59944 -0.55965 -0.54834 Alpha occ. eigenvalues -- -0.53889 -0.53319 -0.53041 -0.51377 -0.49758 Alpha occ. eigenvalues -- -0.49138 -0.45515 -0.43901 -0.43850 -0.43280 Alpha occ. eigenvalues -- -0.40720 -0.40546 -0.34541 -0.32645 Alpha virt. eigenvalues -- -0.03664 -0.01244 0.01595 0.03111 0.03227 Alpha virt. eigenvalues -- 0.08770 0.11921 0.13218 0.13620 0.14692 Alpha virt. eigenvalues -- 0.16176 0.18259 0.18931 0.19184 0.20495 Alpha virt. eigenvalues -- 0.20743 0.21083 0.21290 0.21652 0.21911 Alpha virt. eigenvalues -- 0.22005 0.22139 0.23161 0.31501 0.32151 Alpha virt. eigenvalues -- 0.32368 0.33798 0.36104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.128139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174730 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.936166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.936140 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174725 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128139 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851033 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846237 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846236 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851032 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.386955 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.386932 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.863725 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838084 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832726 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832732 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838083 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.584362 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.563824 Mulliken charges: 1 1 C -0.128139 2 C -0.174730 3 C 0.063834 4 C 0.063860 5 C -0.174725 6 C -0.128139 7 H 0.148967 8 H 0.153763 9 H 0.153764 10 H 0.148968 11 C -0.386955 12 C -0.386932 13 S 1.136275 14 H 0.161916 15 H 0.167274 16 H 0.167268 17 H 0.161917 18 O -0.584362 19 O -0.563824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020828 2 C -0.020967 3 C 0.063834 4 C 0.063860 5 C -0.020960 6 C 0.020828 11 C -0.057770 12 C -0.057743 13 S 1.136275 18 O -0.584362 19 O -0.563824 APT charges: 1 1 C -0.128139 2 C -0.174730 3 C 0.063834 4 C 0.063860 5 C -0.174725 6 C -0.128139 7 H 0.148967 8 H 0.153763 9 H 0.153764 10 H 0.148968 11 C -0.386955 12 C -0.386932 13 S 1.136275 14 H 0.161916 15 H 0.167274 16 H 0.167268 17 H 0.161917 18 O -0.584362 19 O -0.563824 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020828 2 C -0.020967 3 C 0.063834 4 C 0.063860 5 C -0.020960 6 C 0.020828 11 C -0.057770 12 C -0.057743 13 S 1.136275 18 O -0.584362 19 O -0.563824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3251 Y= 0.0004 Z= -0.9473 Tot= 2.5107 N-N= 3.299723876094D+02 E-N=-5.883133293018D+02 KE=-3.422264387601D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.528 0.026 71.332 -51.393 -0.012 61.554 This type of calculation cannot be archived. THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 4 minutes 19.9 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 17:26:38 2018.