Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043954/Gau-27530.inp" -scrdir="/home/scan-user-1/run/10043954/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27531. 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.1254187.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 -3.01058 0.27163 -0.59289 C -2.13042 1.19739 -0.14338 C -0.88538 0.81546 0.51378 C -0.58463 -0.60644 0.64631 C -1.56563 -1.5553 0.12461 C -2.71875 -1.13957 -0.4511 H -3.94756 0.55301 -1.06818 H -2.32781 2.2649 -0.24803 H -1.33703 -2.61445 0.23607 H -3.45786 -1.8489 -0.82396 C 0.04288 1.7657 0.85105 H 0.86725 1.59273 1.53323 H -0.06664 2.80519 0.56461 C 0.63158 -1.04438 1.10562 H 0.88965 -2.09558 1.12545 H 1.24718 -0.46878 1.78907 S 1.98399 -0.16853 -0.60381 O 1.45939 1.18655 -0.55397 O 3.25492 -0.65137 -0.16744 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 -3.010577 0.271626 -0.592886 2 6 0 -2.130417 1.197385 -0.143384 3 6 0 -0.885380 0.815456 0.513782 4 6 0 -0.584629 -0.606435 0.646309 5 6 0 -1.565625 -1.555295 0.124609 6 6 0 -2.718752 -1.139566 -0.451104 7 1 0 -3.947562 0.553012 -1.068181 8 1 0 -2.327809 2.264896 -0.248030 9 1 0 -1.337030 -2.614445 0.236069 10 1 0 -3.457856 -1.848903 -0.823956 11 6 0 0.042882 1.765701 0.851052 12 1 0 0.867253 1.592729 1.533230 13 1 0 -0.066637 2.805190 0.564606 14 6 0 0.631583 -1.044383 1.105622 15 1 0 0.889653 -2.095578 1.125449 16 1 0 1.247181 -0.468776 1.789067 17 16 0 1.983992 -0.168531 -0.603812 18 8 0 1.459387 1.186549 -0.553971 19 8 0 3.254916 -0.651371 -0.167436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354165 0.000000 3 C 2.457016 1.458717 0.000000 4 C 2.862135 2.503366 1.459380 0.000000 5 C 2.437278 2.822775 2.496928 1.461116 0.000000 6 C 1.448008 2.429438 2.848573 2.458256 1.354244 7 H 1.087669 2.138336 3.456652 3.948811 3.397253 8 H 2.135000 1.090639 2.182163 3.476070 3.913265 9 H 3.437635 3.911968 3.470639 2.183233 1.089256 10 H 2.179471 3.391923 3.937764 3.458445 2.136942 11 C 3.693349 2.456647 1.370543 2.462259 3.760855 12 H 4.615544 3.457363 2.171440 2.780452 4.220564 13 H 4.052841 2.710254 2.152200 3.451692 4.631889 14 C 4.228728 3.770170 2.471933 1.371838 2.459907 15 H 4.875256 4.644821 3.463957 2.149565 2.705915 16 H 4.934612 4.233040 2.797038 2.163417 3.444245 17 S 5.013938 4.359597 3.232730 2.890048 3.879883 18 O 4.562804 3.613225 2.603025 2.972115 4.138705 19 O 6.347388 5.693882 4.444962 3.925087 4.913246 6 7 8 9 10 6 C 0.000000 7 H 2.180729 0.000000 8 H 3.432847 2.495355 0.000000 9 H 2.134627 4.306824 5.002396 0.000000 10 H 1.090162 2.463464 4.304886 2.491508 0.000000 11 C 4.214595 4.591047 2.660329 4.633362 5.303412 12 H 4.925693 5.570529 3.719290 4.923597 6.008970 13 H 4.860708 4.774922 2.462761 5.576224 5.923601 14 C 3.695565 5.314665 4.641304 2.663955 4.592824 15 H 4.052168 5.935123 5.590370 2.453230 4.770939 16 H 4.604015 6.016084 4.939968 3.700520 5.556079 17 S 4.804376 5.993296 4.963847 4.209166 5.699634 18 O 4.783120 5.468170 3.949593 4.784524 5.784993 19 O 6.000293 7.357824 6.299042 5.010234 6.850285 11 12 13 14 15 11 C 0.000000 12 H 1.083916 0.000000 13 H 1.083782 1.811200 0.000000 14 C 2.882351 2.681930 3.949610 0.000000 15 H 3.962548 3.710848 5.024596 1.082591 0.000000 16 H 2.706122 2.111777 3.734204 1.085072 1.792958 17 S 3.102546 2.985982 3.796485 2.349104 2.810949 18 O 2.077497 2.207264 2.489972 2.901132 3.730604 19 O 4.146892 3.691773 4.849373 2.942280 3.058064 16 17 18 19 16 H 0.000000 17 S 2.521687 0.000000 18 O 2.876623 1.453938 0.000000 19 O 2.809314 1.427868 2.598323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113267 0.6908490 0.5919331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3152663967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778010336E-02 A.U. after 21 cycles NFock= 20 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069787 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142545 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259785 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055111 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 S 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 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856678 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858726 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089170 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852237 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543441 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823305 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821418 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801868 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638796 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 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633169 Mulliken charges: 1 1 C -0.221134 2 C -0.069787 3 C -0.142545 4 C 0.204502 5 C -0.259785 6 C -0.055111 7 H 0.154485 8 H 0.143322 9 H 0.160586 10 H 0.141274 11 C -0.089170 12 H 0.147596 13 H 0.147763 14 C -0.543441 15 H 0.176695 16 H 0.178582 17 S 1.198132 18 O -0.638796 19 O -0.633169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066649 2 C 0.073535 3 C -0.142545 4 C 0.204502 5 C -0.099198 6 C 0.086162 11 C 0.206189 14 C -0.188164 17 S 1.198132 18 O -0.638796 19 O -0.633169 APT charges: 1 1 C -0.221134 2 C -0.069787 3 C -0.142545 4 C 0.204502 5 C -0.259785 6 C -0.055111 7 H 0.154485 8 H 0.143322 9 H 0.160586 10 H 0.141274 11 C -0.089170 12 H 0.147596 13 H 0.147763 14 C -0.543441 15 H 0.176695 16 H 0.178582 17 S 1.198132 18 O -0.638796 19 O -0.633169 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066649 2 C 0.073535 3 C -0.142545 4 C 0.204502 5 C -0.099198 6 C 0.086162 11 C 0.206189 14 C -0.188164 17 S 1.198132 18 O -0.638796 19 O -0.633169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5586 Z= -0.3807 Tot= 2.9000 N-N= 3.373152663967D+02 E-N=-6.031473447451D+02 KE=-3.430470909868D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.257 -14.941 106.600 18.813 -1.836 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003855 -0.000008425 -0.000004142 2 6 0.000007852 0.000005643 0.000003619 3 6 -0.000001025 0.000005406 -0.000001304 4 6 -0.000010396 -0.000002128 -0.000002380 5 6 0.000014205 -0.000001618 0.000006628 6 6 -0.000010776 0.000006185 -0.000005442 7 1 -0.000000554 0.000000064 0.000000396 8 1 -0.000000167 0.000000146 0.000000941 9 1 0.000000400 0.000000176 -0.000000029 10 1 -0.000000547 -0.000000006 0.000000113 11 6 -0.000000335 -0.000003105 -0.000006094 12 1 -0.000001019 -0.000001561 -0.000000723 13 1 0.000000670 0.000000366 0.000001386 14 6 0.000007581 0.000000787 -0.000000201 15 1 -0.000000421 0.000000097 0.000000441 16 1 0.000001711 -0.000002086 0.000002847 17 16 -0.000005990 -0.000002570 0.000002627 18 8 0.000000710 -0.000000581 0.000003247 19 8 0.000001955 0.000003212 -0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014205 RMS 0.000004189 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 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058492 0.273242 -0.575659 2 6 0 -2.180780 1.198896 -0.125815 3 6 0 -0.934215 0.819723 0.535321 4 6 0 -0.632013 -0.606631 0.667617 5 6 0 -1.614114 -1.555143 0.141582 6 6 0 -2.765960 -1.139707 -0.433577 7 1 0 -3.995370 0.552782 -1.052426 8 1 0 -2.378051 2.266458 -0.230825 9 1 0 -1.384831 -2.614266 0.252779 10 1 0 -3.505590 -1.848054 -0.807113 11 6 0 -0.021049 1.772309 0.884825 12 1 0 0.820935 1.595891 1.544106 13 1 0 -0.134814 2.813567 0.607953 14 6 0 0.573443 -1.047325 1.138080 15 1 0 0.834522 -2.097598 1.157359 16 1 0 1.201669 -0.464673 1.803749 17 16 0 1.942561 -0.165550 -0.591649 18 8 0 1.424260 1.184699 -0.548319 19 8 0 3.208389 -0.653098 -0.150244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352617 0.000000 3 C 2.458754 1.461095 0.000000 4 C 2.864911 2.507617 1.464006 0.000000 5 C 2.437962 2.824419 2.501456 1.463185 0.000000 6 C 1.449893 2.430271 2.851916 2.459782 1.352828 7 H 1.087745 2.137477 3.458739 3.951577 3.396967 8 H 2.134203 1.090703 2.182816 3.480012 3.914962 9 H 3.438772 3.913703 3.474934 2.183901 1.089346 10 H 2.180222 3.391636 3.940956 3.460261 2.136235 11 C 3.688669 2.452475 1.365081 2.465728 3.763271 12 H 4.614408 3.457823 2.168095 2.780358 4.222032 13 H 4.049948 2.707685 2.149356 3.456663 4.635888 14 C 4.227500 3.772093 2.474312 1.366994 2.456887 15 H 4.876453 4.648166 3.467870 2.147919 2.705897 16 H 4.935086 4.234577 2.796531 2.161790 3.446818 17 S 5.020291 4.368141 3.242941 2.899782 3.888256 18 O 4.574556 3.629741 2.621047 2.985904 4.149025 19 O 6.349242 5.698563 4.449760 3.926798 4.914812 6 7 8 9 10 6 C 0.000000 7 H 2.181500 0.000000 8 H 3.434173 2.495484 0.000000 9 H 2.133758 4.306816 5.004181 0.000000 10 H 1.090109 2.462535 4.304959 2.491599 0.000000 11 C 4.213379 4.586439 2.654113 4.636963 5.302048 12 H 4.925499 5.570176 3.719348 4.925276 6.008977 13 H 4.861697 4.771992 2.456621 5.581224 5.924125 14 C 3.691917 5.313447 4.643961 2.659680 4.589493 15 H 4.051185 5.935951 5.593984 2.451681 4.770533 16 H 4.604713 6.016824 4.940948 3.703544 5.557754 17 S 4.810836 5.998945 4.971172 4.216729 5.706101 18 O 4.793117 5.479583 3.965926 4.792169 5.793788 19 O 6.000826 7.359499 6.303857 5.010617 6.851051 11 12 13 14 15 11 C 0.000000 12 H 1.083842 0.000000 13 H 1.083429 1.809026 0.000000 14 C 2.892732 2.685647 3.960954 0.000000 15 H 3.972714 3.713706 5.035970 1.082407 0.000000 16 H 2.709899 2.111468 3.736706 1.085019 1.794174 17 S 3.129064 2.987000 3.824875 2.375705 2.831887 18 O 2.118515 2.216151 2.533947 2.923998 3.745744 19 O 4.169321 3.691708 4.875411 2.959414 3.071099 16 17 18 19 16 H 0.000000 17 S 2.525139 0.000000 18 O 2.881354 1.446958 0.000000 19 O 2.807226 1.426485 2.592118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973773 0.6881910 0.5905134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9620524590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.090158 0.002154 0.034679 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387158997080E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094038 -0.000138142 -0.000129756 2 6 -0.000117195 0.000087244 0.000063351 3 6 -0.000485880 -0.000066282 0.000208263 4 6 -0.000397874 0.000070594 0.000133478 5 6 0.000069794 -0.000055355 -0.000009520 6 6 -0.000088665 0.000015133 -0.000129342 7 1 0.000000663 -0.000012043 -0.000024484 8 1 -0.000022766 0.000002483 -0.000010821 9 1 -0.000000183 -0.000007091 -0.000016554 10 1 0.000001042 -0.000001280 -0.000015517 11 6 -0.000922132 0.000623021 0.001401185 12 1 -0.000165389 0.000088179 -0.000072924 13 1 -0.000206559 0.000050313 0.000267714 14 6 -0.000561107 -0.000326853 0.001381952 15 1 -0.000088551 -0.000033303 0.000157058 16 1 -0.000079178 -0.000063990 -0.000016770 17 16 0.001734018 0.000017459 -0.001565753 18 8 0.001261761 0.000166011 -0.001504751 19 8 0.000162238 -0.000416099 -0.000116810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734018 RMS 0.000527497 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 = 0.000003301 at pt 18 Maximum DWI gradient std dev = 0.071102180 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.26921 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059118 0.273293 -0.576904 2 6 0 -2.183859 1.199183 -0.125889 3 6 0 -0.936474 0.822313 0.538800 4 6 0 -0.632798 -0.607426 0.670700 5 6 0 -1.614951 -1.555857 0.140515 6 6 0 -2.765810 -1.140805 -0.434670 7 1 0 -3.995509 0.551317 -1.055668 8 1 0 -2.381284 2.266704 -0.231482 9 1 0 -1.384815 -2.614941 0.250971 10 1 0 -3.505365 -1.848571 -0.809309 11 6 0 -0.036281 1.777429 0.900064 12 1 0 0.819794 1.598944 1.539510 13 1 0 -0.157321 2.820849 0.635661 14 6 0 0.563175 -1.050579 1.152882 15 1 0 0.825309 -2.100374 1.173919 16 1 0 1.201335 -0.462311 1.803274 17 16 0 1.949383 -0.163995 -0.598233 18 8 0 1.436169 1.183180 -0.560917 19 8 0 3.209842 -0.656802 -0.151309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351579 0.000000 3 C 2.460048 1.462810 0.000000 4 C 2.866917 2.510813 1.467573 0.000000 5 C 2.438461 2.825751 2.504926 1.464665 0.000000 6 C 1.451183 2.430958 2.854461 2.460910 1.351881 7 H 1.087815 2.136889 3.460269 3.953588 3.396776 8 H 2.133650 1.090747 2.183364 3.483068 3.916327 9 H 3.439559 3.915104 3.478300 2.184449 1.089414 10 H 2.180700 3.391496 3.943376 3.461576 2.135769 11 C 3.685295 2.449293 1.361288 2.469002 3.765622 12 H 4.613298 3.457643 2.165422 2.780813 4.223498 13 H 4.047318 2.704924 2.147233 3.461268 4.639548 14 C 4.226796 3.773974 2.476644 1.363537 2.454471 15 H 4.877340 4.650985 3.471217 2.146671 2.705419 16 H 4.935364 4.235773 2.796315 2.160515 3.448489 17 S 5.027600 4.377791 3.254814 2.911096 3.897115 18 O 4.586475 3.646109 2.639893 3.000629 4.159767 19 O 6.351855 5.704151 4.456004 3.929888 4.916512 6 7 8 9 10 6 C 0.000000 7 H 2.181989 0.000000 8 H 3.435152 2.495508 0.000000 9 H 2.133150 4.306764 5.005614 0.000000 10 H 1.090058 2.461787 4.304989 2.491636 0.000000 11 C 4.212830 4.582982 2.649307 4.640343 5.301356 12 H 4.925462 5.569526 3.718766 4.927216 6.009102 13 H 4.862564 4.768968 2.450515 5.585924 5.924594 14 C 3.689255 5.312755 4.646577 2.656188 4.586938 15 H 4.050243 5.936565 5.597210 2.449747 4.769836 16 H 4.605105 6.017323 4.941955 3.705622 5.558806 17 S 4.818087 6.005219 4.979707 4.224354 5.712848 18 O 4.803486 5.490642 3.981897 4.800295 5.802755 19 O 6.001914 7.361691 6.309834 5.010690 6.851809 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.083183 1.806862 0.000000 14 C 2.901878 2.689853 3.971724 0.000000 15 H 3.981794 3.717343 5.047149 1.082231 0.000000 16 H 2.713653 2.112798 3.740108 1.084582 1.794640 17 S 3.155453 2.992301 3.856162 2.402917 2.855455 18 O 2.157709 2.228132 2.579335 2.947695 3.763579 19 O 4.191442 3.695888 4.904199 2.976714 3.086443 16 17 18 19 16 H 0.000000 17 S 2.532943 0.000000 18 O 2.890015 1.442103 0.000000 19 O 2.809328 1.425257 2.588287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829264 0.6852881 0.5889599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5791102192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000382 0.000090 0.000337 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422871496278E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119332 -0.000099842 -0.000188981 2 6 -0.000333344 0.000067063 0.000062744 3 6 -0.000535060 0.000119836 0.000422791 4 6 -0.000353766 0.000025902 0.000338562 5 6 -0.000022818 -0.000080133 -0.000084813 6 6 -0.000042954 -0.000073732 -0.000187820 7 1 0.000001092 -0.000018476 -0.000039040 8 1 -0.000038678 0.000001839 -0.000009267 9 1 0.000000548 -0.000007773 -0.000022982 10 1 0.000004315 -0.000005106 -0.000028250 11 6 -0.001747859 0.000803536 0.002083085 12 1 -0.000130356 0.000087465 -0.000062750 13 1 -0.000285305 0.000047676 0.000369035 14 6 -0.001163719 -0.000417057 0.002060249 15 1 -0.000125379 -0.000038319 0.000224749 16 1 -0.000065522 -0.000028141 -0.000000972 17 16 0.002645420 0.000335280 -0.002444011 18 8 0.002052255 -0.000006288 -0.002299364 19 8 0.000260463 -0.000713730 -0.000192963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645420 RMS 0.000819628 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 = 0.000002066 at pt 14 Maximum DWI gradient std dev = 0.038930284 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53840 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059860 0.273152 -0.578245 2 6 0 -2.187097 1.199377 -0.125661 3 6 0 -0.939166 0.824638 0.542424 4 6 0 -0.633989 -0.607949 0.673846 5 6 0 -1.615759 -1.556439 0.139541 6 6 0 -2.765693 -1.141863 -0.435974 7 1 0 -3.995602 0.549782 -1.059221 8 1 0 -2.384802 2.266825 -0.231848 9 1 0 -1.384656 -2.615466 0.249104 10 1 0 -3.504878 -1.849221 -0.811971 11 6 0 -0.050996 1.782260 0.915069 12 1 0 0.817535 1.602444 1.536406 13 1 0 -0.180322 2.827740 0.663952 14 6 0 0.553056 -1.053325 1.167754 15 1 0 0.815437 -2.102831 1.191628 16 1 0 1.199951 -0.460041 1.804141 17 16 0 1.956532 -0.162503 -0.605012 18 8 0 1.447847 1.182167 -0.573474 19 8 0 3.211412 -0.660977 -0.152375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350718 0.000000 3 C 2.461174 1.464275 0.000000 4 C 2.868610 2.513521 1.470616 0.000000 5 C 2.438862 2.826886 2.507912 1.465943 0.000000 6 C 1.452255 2.431558 2.856675 2.461895 1.351088 7 H 1.087876 2.136398 3.461591 3.955288 3.396594 8 H 2.133172 1.090782 2.183865 3.485678 3.917487 9 H 3.440193 3.916298 3.481209 2.184955 1.089472 10 H 2.181086 3.391389 3.945477 3.462717 2.135384 11 C 3.682479 2.446589 1.358215 2.472077 3.767869 12 H 4.612262 3.457275 2.163095 2.781505 4.225008 13 H 4.044837 2.702259 2.145467 3.465526 4.642899 14 C 4.226253 3.775717 2.478812 1.360655 2.452367 15 H 4.878081 4.653498 3.474215 2.145602 2.704838 16 H 4.935517 4.236733 2.796096 2.159347 3.449812 17 S 5.035345 4.387956 3.267433 2.923132 3.906236 18 O 4.598451 3.662465 2.659114 3.015687 4.170616 19 O 6.354748 5.710126 4.462857 3.933518 4.918196 6 7 8 9 10 6 C 0.000000 7 H 2.182379 0.000000 8 H 3.435971 2.495487 0.000000 9 H 2.132628 4.306686 5.006832 0.000000 10 H 1.090010 2.461129 4.304990 2.491657 0.000000 11 C 4.212528 4.580036 2.645160 4.643506 5.300907 12 H 4.925548 5.568812 3.717942 4.929255 6.009336 13 H 4.863304 4.766002 2.444753 5.590260 5.924946 14 C 3.686988 5.312218 4.649010 2.653098 4.584713 15 H 4.049326 5.937068 5.600152 2.447765 4.769051 16 H 4.605359 6.017670 4.942824 3.707315 5.559611 17 S 4.825674 6.011784 4.988794 4.232030 5.719689 18 O 4.813932 5.501545 3.997798 4.808506 5.811685 19 O 6.003121 7.364058 6.316325 5.010494 6.852411 11 12 13 14 15 11 C 0.000000 12 H 1.082931 0.000000 13 H 1.082966 1.805061 0.000000 14 C 2.910201 2.694246 3.981750 0.000000 15 H 3.990128 3.721282 5.057718 1.082070 0.000000 16 H 2.717210 2.114656 3.743620 1.084180 1.794932 17 S 3.181653 2.999670 3.888183 2.430228 2.880084 18 O 2.195997 2.241767 2.624894 2.971524 3.782426 19 O 4.213330 3.702121 4.933700 2.993916 3.102576 16 17 18 19 16 H 0.000000 17 S 2.542629 0.000000 18 O 2.900234 1.438017 0.000000 19 O 2.813237 1.424108 2.585473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685038 0.6822865 0.5873611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1891159750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000415 0.000092 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470547935436E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154234 -0.000113573 -0.000239089 2 6 -0.000471794 0.000048116 0.000109850 3 6 -0.000627726 0.000191478 0.000556564 4 6 -0.000397121 0.000034161 0.000456722 5 6 -0.000058734 -0.000075178 -0.000106736 6 6 -0.000030714 -0.000112489 -0.000254689 7 1 0.000001324 -0.000022815 -0.000050571 8 1 -0.000051406 0.000000185 -0.000003810 9 1 0.000003052 -0.000006182 -0.000027150 10 1 0.000009149 -0.000008884 -0.000040740 11 6 -0.002116161 0.000856539 0.002420353 12 1 -0.000128741 0.000088776 -0.000041894 13 1 -0.000329350 0.000044323 0.000427475 14 6 -0.001456213 -0.000391223 0.002443318 15 1 -0.000152085 -0.000034717 0.000272870 16 1 -0.000072274 -0.000012396 0.000022688 17 16 0.003259205 0.000466155 -0.002989269 18 8 0.002433172 0.000010246 -0.002717638 19 8 0.000340652 -0.000962523 -0.000238252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259205 RMS 0.000986436 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 = 0.000001378 at pt 14 Maximum DWI gradient std dev = 0.021743931 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.80763 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060747 0.272808 -0.579705 2 6 0 -2.190586 1.199471 -0.125078 3 6 0 -0.942342 0.826740 0.546230 4 6 0 -0.635614 -0.608186 0.677122 5 6 0 -1.616539 -1.556876 0.138669 6 6 0 -2.765583 -1.142902 -0.437549 7 1 0 -3.995689 0.548146 -1.063095 8 1 0 -2.388759 2.266812 -0.231741 9 1 0 -1.384328 -2.615815 0.247207 10 1 0 -3.504058 -1.850042 -0.815213 11 6 0 -0.065167 1.786705 0.929785 12 1 0 0.814149 1.606100 1.534892 13 1 0 -0.203340 2.834076 0.692423 14 6 0 0.543080 -1.055428 1.182687 15 1 0 0.805055 -2.104786 1.210366 16 1 0 1.197501 -0.457666 1.806378 17 16 0 1.964032 -0.161047 -0.611987 18 8 0 1.459323 1.181634 -0.585944 19 8 0 3.213100 -0.665694 -0.153487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350026 0.000000 3 C 2.462156 1.465502 0.000000 4 C 2.870024 2.515768 1.473170 0.000000 5 C 2.439169 2.827816 2.510433 1.467024 0.000000 6 C 1.453123 2.432071 2.858587 2.462759 1.350446 7 H 1.087931 2.136000 3.462726 3.956711 3.396426 8 H 2.132768 1.090810 2.184300 3.487860 3.918433 9 H 3.440685 3.917277 3.483670 2.185400 1.089520 10 H 2.181394 3.391316 3.947288 3.463704 2.135080 11 C 3.680210 2.444378 1.355759 2.474824 3.769901 12 H 4.611292 3.456773 2.161045 2.782202 4.226358 13 H 4.042670 2.699887 2.144037 3.469332 4.645884 14 C 4.225850 3.777267 2.480748 1.358286 2.450587 15 H 4.878702 4.655683 3.476826 2.144688 2.704229 16 H 4.935551 4.237424 2.795819 2.158283 3.450846 17 S 5.043578 4.398743 3.280884 2.935966 3.915650 18 O 4.610536 3.678934 2.678761 3.031098 4.181558 19 O 6.357957 5.716596 4.470421 3.937743 4.919855 6 7 8 9 10 6 C 0.000000 7 H 2.182684 0.000000 8 H 3.436642 2.495433 0.000000 9 H 2.132189 4.306594 5.007826 0.000000 10 H 1.089964 2.460579 4.304976 2.491666 0.000000 11 C 4.212416 4.577620 2.641728 4.646320 5.300653 12 H 4.925649 5.568065 3.717009 4.931126 6.009561 13 H 4.863978 4.763322 2.439656 5.594128 5.925257 14 C 3.685114 5.311818 4.651189 2.650440 4.582831 15 H 4.048493 5.937492 5.602766 2.445858 4.768262 16 H 4.605518 6.017870 4.943478 3.708701 5.560226 17 S 4.833604 6.018699 4.998587 4.239767 5.726607 18 O 4.824451 5.512362 4.013827 4.816754 5.820548 19 O 6.004421 7.366644 6.323491 5.009978 6.852794 11 12 13 14 15 11 C 0.000000 12 H 1.082575 0.000000 13 H 1.082783 1.803598 0.000000 14 C 2.917472 2.698381 3.990707 0.000000 15 H 3.997463 3.725060 5.067296 1.081919 0.000000 16 H 2.720285 2.116552 3.746841 1.083779 1.795062 17 S 3.207561 3.009007 3.920427 2.457616 2.905567 18 O 2.233298 2.257070 2.670063 2.995330 3.802020 19 O 4.234947 3.710342 4.963469 3.011024 3.119257 16 17 18 19 16 H 0.000000 17 S 2.554220 0.000000 18 O 2.911883 1.434643 0.000000 19 O 2.819040 1.423047 2.583674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541911 0.6791779 0.5857162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7934679342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524146616675E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182542 -0.000132303 -0.000271544 2 6 -0.000571392 0.000025278 0.000166865 3 6 -0.000703850 0.000221185 0.000642727 4 6 -0.000442099 0.000057157 0.000535675 5 6 -0.000077944 -0.000057171 -0.000108121 6 6 -0.000016587 -0.000134779 -0.000314401 7 1 0.000001277 -0.000025634 -0.000057883 8 1 -0.000061530 -0.000001771 0.000004202 9 1 0.000005833 -0.000003597 -0.000028525 10 1 0.000014990 -0.000012131 -0.000051970 11 6 -0.002242719 0.000824169 0.002522146 12 1 -0.000127662 0.000085472 -0.000015208 13 1 -0.000341417 0.000033690 0.000445278 14 6 -0.001585499 -0.000300518 0.002595131 15 1 -0.000165650 -0.000025738 0.000297802 16 1 -0.000079404 0.000001498 0.000045847 17 16 0.003612202 0.000538787 -0.003265553 18 8 0.002579333 0.000054930 -0.002874808 19 8 0.000384661 -0.001148524 -0.000267660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612202 RMS 0.001062999 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 = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015060952 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.07687 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061776 0.272280 -0.581274 2 6 0 -2.194362 1.199469 -0.124136 3 6 0 -0.945991 0.828668 0.550245 4 6 0 -0.637646 -0.608158 0.680581 5 6 0 -1.617296 -1.557178 0.137901 6 6 0 -2.765439 -1.143942 -0.439415 7 1 0 -3.995799 0.546393 -1.067235 8 1 0 -2.393213 2.266678 -0.231078 9 1 0 -1.383834 -2.615997 0.245328 10 1 0 -3.502863 -1.851035 -0.819085 11 6 0 -0.078854 1.790752 0.944191 12 1 0 0.809754 1.609753 1.534882 13 1 0 -0.225991 2.839761 0.720580 14 6 0 0.533236 -1.056857 1.197597 15 1 0 0.794375 -2.106149 1.229802 16 1 0 1.194120 -0.455032 1.809787 17 16 0 1.971862 -0.159592 -0.619119 18 8 0 1.470662 1.181472 -0.598297 19 8 0 3.214863 -0.670942 -0.154662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349467 0.000000 3 C 2.463016 1.466532 0.000000 4 C 2.871211 2.517628 1.475308 0.000000 5 C 2.439396 2.828564 2.512557 1.467942 0.000000 6 C 1.453831 2.432510 2.860247 2.463525 1.349922 7 H 1.087978 2.135678 3.463705 3.957909 3.396269 8 H 2.132425 1.090831 2.184671 3.489673 3.919193 9 H 3.441061 3.918066 3.485743 2.185785 1.089560 10 H 2.181646 3.391269 3.948857 3.464565 2.134839 11 C 3.678399 2.442604 1.353781 2.477198 3.771676 12 H 4.610389 3.456210 2.159222 2.782792 4.227480 13 H 4.040849 2.697886 2.142874 3.472637 4.648475 14 C 4.225529 3.778595 2.482415 1.356319 2.449095 15 H 4.879223 4.657555 3.479055 2.143900 2.703660 16 H 4.935464 4.237835 2.795426 2.157295 3.451665 17 S 5.052272 4.410156 3.295138 2.949570 3.925351 18 O 4.622760 3.695613 2.698857 3.046845 4.192574 19 O 6.361435 5.723556 4.478664 3.942512 4.921460 6 7 8 9 10 6 C 0.000000 7 H 2.182929 0.000000 8 H 3.437192 2.495360 0.000000 9 H 2.131818 4.306494 5.008625 0.000000 10 H 1.089920 2.460127 4.304955 2.491671 0.000000 11 C 4.212426 4.575666 2.638943 4.648744 5.300528 12 H 4.925717 5.567323 3.716068 4.932722 6.009733 13 H 4.864594 4.761016 2.435350 5.597478 5.925541 14 C 3.683565 5.311500 4.653074 2.648187 4.581247 15 H 4.047765 5.937856 5.605043 2.444122 4.767524 16 H 4.605607 6.017921 4.943864 3.709872 5.560706 17 S 4.841823 6.025960 5.009115 4.247575 5.733548 18 O 4.835012 5.523171 4.030142 4.824999 5.829305 19 O 6.005732 7.369419 6.331348 5.009116 6.852877 11 12 13 14 15 11 C 0.000000 12 H 1.082266 0.000000 13 H 1.082623 1.802436 0.000000 14 C 2.923653 2.702043 3.998450 0.000000 15 H 4.003741 3.728437 5.075676 1.081778 0.000000 16 H 2.722731 2.118171 3.749500 1.083392 1.795095 17 S 3.233143 3.020066 3.952400 2.484992 2.931565 18 O 2.269689 2.273912 2.714404 3.018960 3.822010 19 O 4.256288 3.720306 4.993051 3.027979 3.136132 16 17 18 19 16 H 0.000000 17 S 2.567441 0.000000 18 O 2.924635 1.431812 0.000000 19 O 2.826496 1.422059 2.582729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400720 0.6759756 0.5840329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3951530693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579696239811E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203767 -0.000150584 -0.000289252 2 6 -0.000641557 0.000003934 0.000223459 3 6 -0.000762881 0.000226650 0.000694752 4 6 -0.000483474 0.000084763 0.000588154 5 6 -0.000086091 -0.000035564 -0.000097096 6 6 0.000000891 -0.000146678 -0.000365604 7 1 0.000000852 -0.000027432 -0.000061519 8 1 -0.000069626 -0.000003595 0.000013356 9 1 0.000008403 -0.000000849 -0.000027815 10 1 0.000021189 -0.000014648 -0.000061694 11 6 -0.002223088 0.000747668 0.002478192 12 1 -0.000126706 0.000078791 0.000011139 13 1 -0.000331768 0.000022002 0.000434333 14 6 -0.001606489 -0.000182826 0.002593183 15 1 -0.000168438 -0.000014235 0.000304167 16 1 -0.000085419 0.000013447 0.000064495 17 16 0.003773824 0.000573737 -0.003351050 18 8 0.002585875 0.000102520 -0.002864106 19 8 0.000398270 -0.001277101 -0.000287095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773824 RMS 0.001080197 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011747298 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.34611 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.062941 0.271584 -0.582940 2 6 0 -2.198459 1.199383 -0.122835 3 6 0 -0.950109 0.830464 0.554495 4 6 0 -0.640073 -0.607887 0.684269 5 6 0 -1.618034 -1.557360 0.137241 6 6 0 -2.765221 -1.144998 -0.441590 7 1 0 -3.995960 0.544507 -1.071586 8 1 0 -2.398222 2.266435 -0.229790 9 1 0 -1.383181 -2.616022 0.243510 10 1 0 -3.501249 -1.852198 -0.823640 11 6 0 -0.092108 1.794409 0.958260 12 1 0 0.804442 1.613287 1.536289 13 1 0 -0.247976 2.844767 0.748005 14 6 0 0.523529 -1.057604 1.212406 15 1 0 0.783603 -2.106859 1.249617 16 1 0 1.189920 -0.452031 1.814194 17 16 0 1.979994 -0.158120 -0.626377 18 8 0 1.481929 1.181606 -0.610506 19 8 0 3.216662 -0.676710 -0.155915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349014 0.000000 3 C 2.463771 1.467397 0.000000 4 C 2.872208 2.519168 1.477097 0.000000 5 C 2.439560 2.829164 2.514345 1.468723 0.000000 6 C 1.454414 2.432888 2.861689 2.464204 1.349492 7 H 1.088019 2.135416 3.464552 3.958916 3.396122 8 H 2.132135 1.090845 2.184982 3.491177 3.919798 9 H 3.441349 3.918700 3.487482 2.186112 1.089594 10 H 2.181856 3.391244 3.950221 3.465317 2.134648 11 C 3.676975 2.441216 1.352176 2.479185 3.773178 12 H 4.609550 3.455637 2.157587 2.783195 4.228324 13 H 4.039396 2.696300 2.141928 3.475431 4.650679 14 C 4.225255 3.779693 2.483799 1.354675 2.447862 15 H 4.879668 4.659137 3.480922 2.143220 2.703181 16 H 4.935251 4.237967 2.794881 2.156362 3.452322 17 S 5.061396 4.422198 3.310175 2.963922 3.935326 18 O 4.635164 3.712599 2.719437 3.062943 4.203668 19 O 6.365142 5.730999 4.487565 3.947791 4.922984 6 7 8 9 10 6 C 0.000000 7 H 2.183126 0.000000 8 H 3.437647 2.495280 0.000000 9 H 2.131505 4.306395 5.009262 0.000000 10 H 1.089877 2.459758 4.304934 2.491676 0.000000 11 C 4.212508 4.574121 2.636746 4.650767 5.300485 12 H 4.925711 5.566611 3.715198 4.933966 6.009810 13 H 4.865170 4.759148 2.431894 5.600306 5.925819 14 C 3.682284 5.311230 4.654653 2.646312 4.579923 15 H 4.047161 5.938177 5.606991 2.442632 4.766886 16 H 4.605638 6.017821 4.943955 3.710896 5.561088 17 S 4.850272 6.033566 5.020410 4.255459 5.740456 18 O 4.845606 5.534054 4.046896 4.833237 5.837932 19 O 6.006982 7.372363 6.339912 5.007897 6.852587 11 12 13 14 15 11 C 0.000000 12 H 1.082001 0.000000 13 H 1.082477 1.801533 0.000000 14 C 2.928750 2.705082 4.004921 0.000000 15 H 4.008946 3.731233 5.082753 1.081646 0.000000 16 H 2.724465 2.119283 3.751424 1.083026 1.795075 17 S 3.258381 3.032643 3.983730 2.512267 2.957750 18 O 2.305243 2.292174 2.757576 3.042301 3.842097 19 O 4.277356 3.731815 5.022110 3.044725 3.152875 16 17 18 19 16 H 0.000000 17 S 2.582051 0.000000 18 O 2.938232 1.429400 0.000000 19 O 2.835400 1.421133 2.582497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261993 0.6726917 0.5823152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9962300005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634680120834E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217818 -0.000165145 -0.000294882 2 6 -0.000689329 -0.000013938 0.000273548 3 6 -0.000804078 0.000220062 0.000722457 4 6 -0.000516717 0.000110342 0.000622255 5 6 -0.000087721 -0.000015428 -0.000079444 6 6 0.000021572 -0.000152288 -0.000407038 7 1 0.000000117 -0.000028498 -0.000062218 8 1 -0.000075967 -0.000005143 0.000022522 9 1 0.000010516 0.000001631 -0.000025673 10 1 0.000027290 -0.000016355 -0.000069723 11 6 -0.002122013 0.000654142 0.002347684 12 1 -0.000124479 0.000070065 0.000034149 13 1 -0.000308921 0.000012127 0.000404760 14 6 -0.001559722 -0.000062501 0.002492097 15 1 -0.000163084 -0.000002395 0.000296538 16 1 -0.000089145 0.000023618 0.000077757 17 16 0.003795903 0.000583148 -0.003305679 18 8 0.002514718 0.000141670 -0.002749432 19 8 0.000388880 -0.001355114 -0.000299677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795903 RMS 0.001059404 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= -0.0000081987 Current lowest Hessian eigenvalue = 0.0000445941 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009886235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.61536 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.064240 0.270730 -0.584689 2 6 0 -2.202901 1.199222 -0.121176 3 6 0 -0.954694 0.832160 0.558998 4 6 0 -0.642885 -0.607393 0.688224 5 6 0 -1.618755 -1.557439 0.136697 6 6 0 -2.764897 -1.146079 -0.444088 7 1 0 -3.996194 0.542475 -1.076096 8 1 0 -2.403833 2.266093 -0.227831 9 1 0 -1.382376 -2.615907 0.241792 10 1 0 -3.499178 -1.853524 -0.828917 11 6 0 -0.104980 1.797707 0.971967 12 1 0 0.798301 1.616633 1.539004 13 1 0 -0.269095 2.849125 0.774362 14 6 0 0.513970 -1.057682 1.227039 15 1 0 0.772924 -2.106887 1.269501 16 1 0 1.185005 -0.448603 1.819442 17 16 0 1.988399 -0.156625 -0.633727 18 8 0 1.493194 1.181982 -0.622542 19 8 0 3.218466 -0.682976 -0.157258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348646 0.000000 3 C 2.464429 1.468125 0.000000 4 C 2.873041 2.520443 1.478593 0.000000 5 C 2.439678 2.829647 2.515849 1.469384 0.000000 6 C 1.454897 2.433218 2.862944 2.464802 1.349136 7 H 1.088055 2.135203 3.465281 3.959760 3.395986 8 H 2.131891 1.090854 2.185238 3.492422 3.920283 9 H 3.441571 3.919211 3.488939 2.186385 1.089622 10 H 2.182034 3.391237 3.951405 3.465973 2.134495 11 C 3.675875 2.440167 1.350865 2.480797 3.774412 12 H 4.608769 3.455089 2.156108 2.783367 4.228871 13 H 4.038313 2.695139 2.141162 3.477736 4.652526 14 C 4.225000 3.780567 2.484906 1.353290 2.446858 15 H 4.880052 4.660458 3.482452 2.142634 2.702825 16 H 4.934913 4.237833 2.794170 2.155470 3.452856 17 S 5.070917 4.434865 3.325972 2.978993 3.945554 18 O 4.647798 3.729985 2.740542 3.079416 4.214866 19 O 6.369038 5.738919 4.497102 3.953553 4.924408 6 7 8 9 10 6 C 0.000000 7 H 2.183287 0.000000 8 H 3.438030 2.495201 0.000000 9 H 2.131241 4.306304 5.009775 0.000000 10 H 1.089835 2.459458 4.304919 2.491686 0.000000 11 C 4.212629 4.572933 2.635076 4.652406 5.300495 12 H 4.925608 5.565945 3.714454 4.934826 6.009772 13 H 4.865727 4.757741 2.429285 5.602642 5.926115 14 C 3.681228 5.310980 4.655932 2.644787 4.578829 15 H 4.046692 5.938470 5.608631 2.441435 4.766383 16 H 4.605623 6.017574 4.943749 3.711823 5.561401 17 S 4.858890 6.041506 5.032496 4.263417 5.747266 18 O 4.856239 5.545094 4.064224 4.841481 5.846424 19 O 6.008108 7.375453 6.349191 5.006316 6.851865 11 12 13 14 15 11 C 0.000000 12 H 1.081775 0.000000 13 H 1.082340 1.800846 0.000000 14 C 2.932816 2.707421 4.010143 0.000000 15 H 4.013115 3.733346 5.088518 1.081522 0.000000 16 H 2.725469 2.119760 3.752546 1.082686 1.795035 17 S 3.283276 3.046561 4.014165 2.539349 2.983819 18 O 2.340029 2.311726 2.799352 3.065277 3.862030 19 O 4.298166 3.744690 5.050419 3.061206 3.169201 16 17 18 19 16 H 0.000000 17 S 2.597832 0.000000 18 O 2.952469 1.427312 0.000000 19 O 2.845564 1.420258 2.582851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126052 0.6693382 0.5805653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5981402665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687572563464E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225339 -0.000175090 -0.000291115 2 6 -0.000719280 -0.000028009 0.000314497 3 6 -0.000828402 0.000207944 0.000732309 4 6 -0.000540152 0.000131025 0.000641930 5 6 -0.000085636 0.000001199 -0.000058926 6 6 0.000043848 -0.000153857 -0.000437979 7 1 -0.000000774 -0.000029007 -0.000060766 8 1 -0.000080692 -0.000006426 0.000030900 9 1 0.000012096 0.000003674 -0.000022671 10 1 0.000032949 -0.000017255 -0.000075894 11 6 -0.001980192 0.000560784 0.002170263 12 1 -0.000120780 0.000060767 0.000052395 13 1 -0.000279651 0.000005344 0.000364999 14 6 -0.001472478 0.000045889 0.002331510 15 1 -0.000152239 0.000008257 0.000279279 16 1 -0.000090418 0.000031848 0.000086007 17 16 0.003718899 0.000572736 -0.003175109 18 8 0.002404300 0.000170616 -0.002574658 19 8 0.000363940 -0.001390440 -0.000306970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718899 RMS 0.001015308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008544444 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88462 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065666 0.269730 -0.586506 2 6 0 -2.207706 1.198994 -0.119159 3 6 0 -0.959737 0.833785 0.563764 4 6 0 -0.646067 -0.606696 0.692466 5 6 0 -1.619461 -1.557429 0.136277 6 6 0 -2.764439 -1.147195 -0.446911 7 1 0 -3.996520 0.540285 -1.080717 8 1 0 -2.410080 2.265660 -0.225174 9 1 0 -1.381429 -2.615666 0.240203 10 1 0 -3.496625 -1.855004 -0.834936 11 6 0 -0.117521 1.800695 0.985285 12 1 0 0.791416 1.619774 1.542894 13 1 0 -0.289247 2.852904 0.799411 14 6 0 0.504575 -1.057126 1.241424 15 1 0 0.762495 -2.106237 1.289176 16 1 0 1.179473 -0.444728 1.825392 17 16 0 1.997042 -0.155113 -0.641140 18 8 0 1.504528 1.182564 -0.634378 19 8 0 3.220246 -0.689709 -0.158699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348347 0.000000 3 C 2.464998 1.468737 0.000000 4 C 2.873734 2.521501 1.479843 0.000000 5 C 2.439761 2.830044 2.517118 1.469944 0.000000 6 C 1.455301 2.433511 2.864035 2.465323 1.348842 7 H 1.088087 2.135029 3.465907 3.960464 3.395863 8 H 2.131687 1.090858 2.185449 3.493456 3.920681 9 H 3.441746 3.919631 3.490161 2.186609 1.089645 10 H 2.182187 3.391247 3.952436 3.466542 2.134374 11 C 3.675043 2.439409 1.349787 2.482063 3.775399 12 H 4.608041 3.454592 2.154765 2.783299 4.229128 13 H 4.037581 2.694378 2.140544 3.479596 4.654058 14 C 4.224748 3.781235 2.485755 1.352117 2.446055 15 H 4.880391 4.661551 3.483681 2.142133 2.702606 16 H 4.934461 4.237462 2.793299 2.154612 3.453295 17 S 5.080796 4.448143 3.342492 2.994739 3.956003 18 O 4.660712 3.747853 2.762208 3.096292 4.226201 19 O 6.373087 5.747297 4.507244 3.959767 4.925719 6 7 8 9 10 6 C 0.000000 7 H 2.183420 0.000000 8 H 3.438360 2.495128 0.000000 9 H 2.131021 4.306223 5.010194 0.000000 10 H 1.089795 2.459210 4.304912 2.491703 0.000000 11 C 4.212769 4.572049 2.633863 4.653693 5.300537 12 H 4.925398 5.565336 3.713867 4.935303 6.009614 13 H 4.866281 4.756781 2.427460 5.604537 5.926446 14 C 3.680359 5.310736 4.656934 2.643578 4.577935 15 H 4.046359 5.938745 5.609989 2.440547 4.766033 16 H 4.605569 6.017194 4.943270 3.712683 5.561665 17 S 4.867613 6.049759 5.045383 4.271435 5.753918 18 O 4.866930 5.556372 4.082242 4.849762 5.854791 19 O 6.009062 7.378666 6.359182 5.004383 6.850662 11 12 13 14 15 11 C 0.000000 12 H 1.081585 0.000000 13 H 1.082212 1.800335 0.000000 14 C 2.935942 2.709051 4.014208 0.000000 15 H 4.016329 3.734752 5.093045 1.081405 0.000000 16 H 2.725784 2.119567 3.752886 1.082375 1.794996 17 S 3.307842 3.061660 4.043571 2.566151 3.009504 18 O 2.374119 2.332424 2.839616 3.087839 3.881609 19 O 4.318739 3.758770 5.077856 3.077370 3.184876 16 17 18 19 16 H 0.000000 17 S 2.614589 0.000000 18 O 2.967189 1.425480 0.000000 19 O 2.856814 1.419427 2.583673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993061 0.6659271 0.5787842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2018437956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737519664290E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227337 -0.000180610 -0.000280414 2 6 -0.000734724 -0.000038802 0.000345539 3 6 -0.000837455 0.000193795 0.000728625 4 6 -0.000553204 0.000146093 0.000649058 5 6 -0.000081513 0.000014000 -0.000038239 6 6 0.000065751 -0.000152615 -0.000457993 7 1 -0.000001680 -0.000029072 -0.000057879 8 1 -0.000083904 -0.000007529 0.000038000 9 1 0.000013167 0.000005261 -0.000019281 10 1 0.000037905 -0.000017422 -0.000080078 11 6 -0.001823141 0.000477397 0.001972474 12 1 -0.000115861 0.000052101 0.000065460 13 1 -0.000248781 0.000001649 0.000321445 14 6 -0.001363374 0.000134946 0.002139749 15 1 -0.000138240 0.000016878 0.000256198 16 1 -0.000089536 0.000037970 0.000090077 17 16 0.003574241 0.000546446 -0.002993308 18 8 0.002277992 0.000190663 -0.002369623 19 8 0.000329693 -0.001391150 -0.000309809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574241 RMS 0.000957975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007517809 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.15387 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067213 0.268592 -0.588373 2 6 0 -2.212880 1.198706 -0.116793 3 6 0 -0.965221 0.835361 0.568796 4 6 0 -0.649599 -0.605814 0.697001 5 6 0 -1.620151 -1.557345 0.135982 6 6 0 -2.763830 -1.148349 -0.450050 7 1 0 -3.996947 0.537931 -1.085410 8 1 0 -2.416981 2.265141 -0.221814 9 1 0 -1.380350 -2.615314 0.238768 10 1 0 -3.493578 -1.856628 -0.841687 11 6 0 -0.129782 1.803437 0.998195 12 1 0 0.783870 1.622740 1.547808 13 1 0 -0.308424 2.856203 0.823010 14 6 0 0.495366 -1.055986 1.255498 15 1 0 0.752436 -2.104945 1.308404 16 1 0 1.173416 -0.440426 1.831921 17 16 0 2.005883 -0.153596 -0.648588 18 8 0 1.516000 1.183327 -0.645987 19 8 0 3.221981 -0.696873 -0.160240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348104 0.000000 3 C 2.465489 1.469253 0.000000 4 C 2.874305 2.522381 1.480891 0.000000 5 C 2.439820 2.830378 2.518194 1.470416 0.000000 6 C 1.455642 2.433778 2.864986 2.465775 1.348597 7 H 1.088115 2.134886 3.466443 3.961046 3.395753 8 H 2.131520 1.090857 2.185622 3.494316 3.921014 9 H 3.441886 3.919985 3.491189 2.186793 1.089664 10 H 2.182319 3.391272 3.953334 3.467032 2.134276 11 C 3.674431 2.438892 1.348893 2.483026 3.776171 12 H 4.607366 3.454158 2.153543 2.783012 4.229126 13 H 4.037158 2.693970 2.140049 3.481069 4.655323 14 C 4.224492 3.781721 2.486376 1.351117 2.445422 15 H 4.880692 4.662446 3.484647 2.141707 2.702519 16 H 4.933910 4.236891 2.792291 2.153783 3.453656 17 S 5.090989 4.462005 3.359690 3.011095 3.966633 18 O 4.673959 3.766275 2.784463 3.113593 4.237712 19 O 6.377255 5.756112 4.517953 3.966395 4.926907 6 7 8 9 10 6 C 0.000000 7 H 2.183529 0.000000 8 H 3.438649 2.495065 0.000000 9 H 2.130839 4.306156 5.010546 0.000000 10 H 1.089757 2.459002 4.304914 2.491730 0.000000 11 C 4.212916 4.571420 2.633034 4.654676 5.300600 12 H 4.925093 5.564787 3.713446 4.935436 6.009346 13 H 4.866840 4.756223 2.426318 5.606055 5.926820 14 C 3.679644 5.310489 4.657692 2.642641 4.577214 15 H 4.046154 5.939005 5.611098 2.439953 4.765836 16 H 4.605481 6.016699 4.942557 3.713488 5.561892 17 S 4.876383 6.058299 5.059066 4.279488 5.760354 18 O 4.877709 5.567963 4.101046 4.858117 5.863062 19 O 6.009805 7.381978 6.369867 5.002107 6.848952 11 12 13 14 15 11 C 0.000000 12 H 1.081428 0.000000 13 H 1.082090 1.799964 0.000000 14 C 2.938250 2.710028 4.017256 0.000000 15 H 4.018705 3.735497 5.096471 1.081295 0.000000 16 H 2.725500 2.118754 3.752535 1.082095 1.794970 17 S 3.332107 3.077798 4.071917 2.592588 3.034586 18 O 2.407586 2.354110 2.878365 3.109962 3.900694 19 O 4.339106 3.773913 5.104399 3.093172 3.199725 16 17 18 19 16 H 0.000000 17 S 2.632147 0.000000 18 O 2.982276 1.423853 0.000000 19 O 2.868988 1.418636 2.584855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863081 0.6624709 0.5769720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8079464438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784115342407E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225040 -0.000182325 -0.000264816 2 6 -0.000738281 -0.000047087 0.000366857 3 6 -0.000833192 0.000179480 0.000714372 4 6 -0.000555994 0.000155924 0.000644695 5 6 -0.000076185 0.000023485 -0.000019343 6 6 0.000085490 -0.000149342 -0.000467129 7 1 -0.000002503 -0.000028783 -0.000054121 8 1 -0.000085715 -0.000008538 0.000043575 9 1 0.000013814 0.000006446 -0.000015875 10 1 0.000041960 -0.000016974 -0.000082194 11 6 -0.001666415 0.000408367 0.001771905 12 1 -0.000110163 0.000044799 0.000073655 13 1 -0.000219368 0.000000386 0.000278497 14 6 -0.001245164 0.000202340 0.001936631 15 1 -0.000122944 0.000023185 0.000230371 16 1 -0.000086903 0.000041998 0.000090936 17 16 0.003386381 0.000507922 -0.002784913 18 8 0.002149339 0.000203780 -0.002154338 19 8 0.000290884 -0.001365063 -0.000308765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386381 RMS 0.000894255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006714285 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42313 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068874 0.267324 -0.590274 2 6 0 -2.218422 1.198361 -0.114090 3 6 0 -0.971122 0.836906 0.574083 4 6 0 -0.653449 -0.604765 0.701813 5 6 0 -1.620823 -1.557196 0.135810 6 6 0 -2.763062 -1.149542 -0.453483 7 1 0 -3.997484 0.535410 -1.090139 8 1 0 -2.424537 2.264536 -0.217764 9 1 0 -1.379146 -2.614861 0.237497 10 1 0 -3.490046 -1.858383 -0.849124 11 6 0 -0.141822 1.806001 1.010683 12 1 0 0.775739 1.625589 1.553584 13 1 0 -0.326696 2.859127 0.845106 14 6 0 0.486358 -1.054327 1.269209 15 1 0 0.742831 -2.103068 1.326998 16 1 0 1.166924 -0.435743 1.838924 17 16 0 2.014879 -0.152095 -0.656046 18 8 0 1.527674 1.184257 -0.657343 19 8 0 3.223652 -0.704423 -0.161884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347906 0.000000 3 C 2.465911 1.469690 0.000000 4 C 2.874771 2.523114 1.481771 0.000000 5 C 2.439861 2.830666 2.519110 1.470815 0.000000 6 C 1.455933 2.434023 2.865818 2.466162 1.348391 7 H 1.088141 2.134769 3.466901 3.961523 3.395654 8 H 2.131382 1.090853 2.185764 3.495034 3.921301 9 H 3.442002 3.920288 3.492057 2.186940 1.089680 10 H 2.182434 3.391310 3.954121 3.467455 2.134198 11 C 3.673993 2.438567 1.348148 2.483739 3.776763 12 H 4.606741 3.453790 2.152433 2.782548 4.228914 13 H 4.036992 2.693850 2.139654 3.482220 4.656369 14 C 4.224229 3.782057 2.486807 1.350260 2.444930 15 H 4.880962 4.663174 3.485393 2.141347 2.702548 16 H 4.933284 4.236168 2.791182 2.152985 3.453952 17 S 5.101449 4.476414 3.377504 3.027980 3.977395 18 O 4.687592 3.785308 2.807319 3.131325 4.249434 19 O 6.381512 5.765331 4.529180 3.973388 4.927959 6 7 8 9 10 6 C 0.000000 7 H 2.183619 0.000000 8 H 3.438908 2.495010 0.000000 9 H 2.130689 4.306103 5.010850 0.000000 10 H 1.089721 2.458826 4.304925 2.491767 0.000000 11 C 4.213064 4.570994 2.632513 4.655406 5.300678 12 H 4.924712 5.564299 3.713179 4.935284 6.008992 13 H 4.867406 4.755998 2.425731 5.607262 5.927233 14 C 3.679057 5.310238 4.658245 2.641931 4.576639 15 H 4.046061 5.939252 5.611994 2.439617 4.765776 16 H 4.605369 6.016116 4.941666 3.714242 5.562092 17 S 4.885146 6.067092 5.073520 4.287544 5.766532 18 O 4.888618 5.579936 4.120705 4.866583 5.871281 19 O 6.010316 7.385368 6.381213 4.999502 6.846726 11 12 13 14 15 11 C 0.000000 12 H 1.081300 0.000000 13 H 1.081975 1.799700 0.000000 14 C 2.939884 2.710454 4.019458 0.000000 15 H 4.020384 3.735681 5.098970 1.081192 0.000000 16 H 2.724741 2.117436 3.751632 1.081846 1.794964 17 S 3.356111 3.094849 4.099254 2.618589 3.058900 18 O 2.440511 2.376632 2.915687 3.131644 3.919195 19 O 4.359307 3.789995 5.130097 3.108575 3.213635 16 17 18 19 16 H 0.000000 17 S 2.650351 0.000000 18 O 2.997647 1.422394 0.000000 19 O 2.881935 1.417885 2.586297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736106 0.6589814 0.5751283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4167986945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827244132023E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219738 -0.000181009 -0.000245880 2 6 -0.000732166 -0.000053549 0.000379032 3 6 -0.000817796 0.000165961 0.000691749 4 6 -0.000549218 0.000161382 0.000629901 5 6 -0.000069979 0.000030414 -0.000003605 6 6 0.000101756 -0.000144580 -0.000465883 7 1 -0.000003208 -0.000028217 -0.000049892 8 1 -0.000086255 -0.000009514 0.000047543 9 1 0.000014159 0.000007310 -0.000012741 10 1 0.000044993 -0.000016057 -0.000082283 11 6 -0.001518860 0.000354291 0.001579834 12 1 -0.000104119 0.000039134 0.000077740 13 1 -0.000193037 0.000000703 0.000238846 14 6 -0.001126358 0.000249125 0.001735506 15 1 -0.000107706 0.000027299 0.000204082 16 1 -0.000083047 0.000044127 0.000089481 17 16 0.003174186 0.000460915 -0.002567249 18 8 0.002025515 0.000211723 -0.001941857 19 8 0.000250877 -0.001319456 -0.000304326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174186 RMS 0.000828741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006098652 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69239 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070647 0.265934 -0.592186 2 6 0 -2.224322 1.197959 -0.111068 3 6 0 -0.977407 0.838435 0.579604 4 6 0 -0.657577 -0.603563 0.706869 5 6 0 -1.621470 -1.556989 0.135752 6 6 0 -2.762135 -1.150774 -0.457172 7 1 0 -3.998138 0.532723 -1.094866 8 1 0 -2.432735 2.263842 -0.213065 9 1 0 -1.377818 -2.614316 0.236387 10 1 0 -3.486053 -1.860256 -0.857168 11 6 0 -0.153698 1.808457 1.022750 12 1 0 0.767093 1.628403 1.560067 13 1 0 -0.344184 2.861783 0.865727 14 6 0 0.477568 -1.052216 1.282516 15 1 0 0.733730 -2.100676 1.344824 16 1 0 1.160075 -0.430737 1.846309 17 16 0 2.023989 -0.150628 -0.663494 18 8 0 1.539610 1.185341 -0.668426 19 8 0 3.225243 -0.712316 -0.163624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347743 0.000000 3 C 2.466274 1.470062 0.000000 4 C 2.875148 2.523726 1.482513 0.000000 5 C 2.439889 2.830917 2.519896 1.471151 0.000000 6 C 1.456183 2.434250 2.866550 2.466494 1.348216 7 H 1.088165 2.134671 3.467294 3.961911 3.395566 8 H 2.131268 1.090846 2.185884 3.495636 3.921552 9 H 3.442099 3.920553 3.492795 2.187059 1.089694 10 H 2.182535 3.391358 3.954814 3.467818 2.134135 11 C 3.673689 2.438388 1.347523 2.484253 3.777214 12 H 4.606166 3.453483 2.151427 2.781961 4.228549 13 H 4.037022 2.693949 2.139339 3.483112 4.657238 14 C 4.223962 3.782271 2.487086 1.349523 2.444549 15 H 4.881202 4.663763 3.485961 2.141044 2.702669 16 H 4.932608 4.235342 2.790012 2.152220 3.454191 17 S 5.112135 4.491326 3.395867 3.045299 3.988235 18 O 4.701659 3.804996 2.830777 3.149484 4.261397 19 O 6.385834 5.774918 4.540868 3.980689 4.928867 6 7 8 9 10 6 C 0.000000 7 H 2.183694 0.000000 8 H 3.439141 2.494961 0.000000 9 H 2.130567 4.306061 5.011115 0.000000 10 H 1.089687 2.458674 4.304942 2.491811 0.000000 11 C 4.213212 4.570724 2.632228 4.655938 5.300767 12 H 4.924280 5.563867 3.713042 4.934920 6.008579 13 H 4.867973 4.756031 2.425566 5.608219 5.927677 14 C 3.678573 5.309983 4.658633 2.641401 4.576184 15 H 4.046057 5.939483 5.612712 2.439486 4.765831 16 H 4.605237 6.015474 4.940654 3.714938 5.562267 17 S 4.893858 6.076106 5.088707 4.295560 5.772426 18 O 4.899702 5.592354 4.141261 4.875189 5.879505 19 O 6.010584 7.388814 6.393174 4.996577 6.843995 11 12 13 14 15 11 C 0.000000 12 H 1.081196 0.000000 13 H 1.081867 1.799519 0.000000 14 C 2.940990 2.710457 4.020991 0.000000 15 H 4.021514 3.735435 5.100728 1.081097 0.000000 16 H 2.723644 2.115758 3.750336 1.081626 1.794979 17 S 3.379905 3.112710 4.125697 2.644094 3.082337 18 O 2.472983 2.399847 2.951738 3.152898 3.937071 19 O 4.379386 3.806912 5.155051 3.123551 3.226546 16 17 18 19 16 H 0.000000 17 S 2.669067 0.000000 18 O 3.013245 1.421077 0.000000 19 O 2.895520 1.417172 2.587912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612093 0.6554697 0.5732531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0285804239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866971370090E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212670 -0.000177445 -0.000224737 2 6 -0.000718275 -0.000058649 0.000382835 3 6 -0.000793583 0.000153670 0.000662585 4 6 -0.000534126 0.000163433 0.000606077 5 6 -0.000062948 0.000035483 0.000008164 6 6 0.000113795 -0.000138754 -0.000455269 7 1 -0.000003814 -0.000027452 -0.000045447 8 1 -0.000085665 -0.000010475 0.000049936 9 1 0.000014332 0.000007934 -0.000010085 10 1 0.000046952 -0.000014829 -0.000080516 11 6 -0.001384786 0.000313442 0.001402962 12 1 -0.000098083 0.000035018 0.000078694 13 1 -0.000170383 0.000001831 0.000203843 14 6 -0.001012404 0.000278324 0.001544824 15 1 -0.000093392 0.000029586 0.000178885 16 1 -0.000078440 0.000044694 0.000086481 17 16 0.002951932 0.000409175 -0.002351936 18 8 0.001909702 0.000215804 -0.001740291 19 8 0.000211855 -0.001260790 -0.000297003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951932 RMS 0.000764421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005657155 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.96166 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072530 0.264428 -0.594087 2 6 0 -2.230562 1.197500 -0.107759 3 6 0 -0.984039 0.839961 0.585328 4 6 0 -0.661938 -0.602219 0.712124 5 6 0 -1.622080 -1.556728 0.135790 6 6 0 -2.761060 -1.152043 -0.461069 7 1 0 -3.998917 0.529871 -1.099555 8 1 0 -2.441543 2.263056 -0.207777 9 1 0 -1.376360 -2.613685 0.235417 10 1 0 -3.481644 -1.862235 -0.865710 11 6 0 -0.165470 1.810867 1.034413 12 1 0 0.757985 1.631263 1.567122 13 1 0 -0.361037 2.864261 0.884961 14 6 0 0.469004 -1.049720 1.295393 15 1 0 0.725152 -2.097840 1.361802 16 1 0 1.152939 -0.425474 1.854003 17 16 0 2.033175 -0.149215 -0.670915 18 8 0 1.551860 1.186575 -0.679221 19 8 0 3.226742 -0.720507 -0.165454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.466587 1.470382 0.000000 4 C 2.875451 2.524238 1.483142 0.000000 5 C 2.439905 2.831137 2.520575 1.471435 0.000000 6 C 1.456398 2.434462 2.867199 2.466780 1.348068 7 H 1.088187 2.134588 3.467632 3.962226 3.395486 8 H 2.131172 1.090838 2.185985 3.496142 3.921774 9 H 3.442180 3.920785 3.493425 2.187154 1.089706 10 H 2.182625 3.391412 3.955427 3.468132 2.134084 11 C 3.673485 2.438315 1.346994 2.484620 3.777557 12 H 4.605639 3.453229 2.150518 2.781303 4.228086 13 H 4.037191 2.694199 2.139089 3.483805 4.657964 14 C 4.223694 3.782392 2.487251 1.348885 2.444253 15 H 4.881414 4.664238 3.486391 2.140790 2.702852 16 H 4.931907 4.234458 2.788824 2.151490 3.454378 17 S 5.123010 4.506688 3.414703 3.062947 3.999094 18 O 4.716205 3.825363 2.854822 3.168047 4.273622 19 O 6.390200 5.784829 4.552957 3.988229 4.929614 6 7 8 9 10 6 C 0.000000 7 H 2.183755 0.000000 8 H 3.439352 2.494917 0.000000 9 H 2.130466 4.306030 5.011350 0.000000 10 H 1.089655 2.458542 4.304964 2.491862 0.000000 11 C 4.213359 4.570568 2.632113 4.656319 5.300864 12 H 4.923823 5.563483 3.713005 4.934415 6.008133 13 H 4.868532 4.756243 2.425702 5.608981 5.928137 14 C 3.678172 5.309727 4.658893 2.641005 4.575824 15 H 4.046118 5.939695 5.613283 2.439506 4.765968 16 H 4.605090 6.014799 4.939578 3.715568 5.562417 17 S 4.902488 6.085312 5.104571 4.303484 5.778028 18 O 4.911008 5.605271 4.162731 4.883954 5.887799 19 O 6.010607 7.392303 6.405692 4.993332 6.840786 11 12 13 14 15 11 C 0.000000 12 H 1.081113 0.000000 13 H 1.081767 1.799399 0.000000 14 C 2.941705 2.710169 4.022022 0.000000 15 H 4.022236 3.734896 5.101924 1.081008 0.000000 16 H 2.722343 2.113872 3.748802 1.081432 1.795014 17 S 3.403543 3.131297 4.151389 2.669064 3.104835 18 O 2.505095 2.423642 2.986715 3.173750 3.954314 19 O 4.399391 3.824579 5.179391 3.138084 3.238443 16 17 18 19 16 H 0.000000 17 S 2.688186 0.000000 18 O 3.029036 1.419883 0.000000 19 O 2.909623 1.416499 2.589624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490986 0.6519458 0.5713463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6433723478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903467868289E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204896 -0.000172344 -0.000202209 2 6 -0.000698246 -0.000062641 0.000379168 3 6 -0.000762825 0.000142732 0.000628530 4 6 -0.000512361 0.000162958 0.000575020 5 6 -0.000055087 0.000039201 0.000015710 6 6 0.000121372 -0.000132224 -0.000436756 7 1 -0.000004367 -0.000026556 -0.000040938 8 1 -0.000084099 -0.000011406 0.000050860 9 1 0.000014446 0.000008387 -0.000008029 10 1 0.000047860 -0.000013437 -0.000077187 11 6 -0.001265551 0.000283009 0.001244657 12 1 -0.000092301 0.000032149 0.000077509 13 1 -0.000151349 0.000003203 0.000173903 14 6 -0.000906498 0.000293768 0.001369374 15 1 -0.000080466 0.000030503 0.000155714 16 1 -0.000073487 0.000044100 0.000082543 17 16 0.002730071 0.000356157 -0.002146271 18 8 0.001802742 0.000216911 -0.001554241 19 8 0.000175042 -0.001194471 -0.000287356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730071 RMS 0.000703144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005378480 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.23092 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074526 0.262813 -0.595951 2 6 0 -2.237116 1.196983 -0.104198 3 6 0 -0.990979 0.841491 0.591217 4 6 0 -0.666483 -0.600745 0.717521 5 6 0 -1.622641 -1.556416 0.135897 6 6 0 -2.759856 -1.153346 -0.465118 7 1 0 -3.999834 0.526859 -1.104163 8 1 0 -2.450914 2.262174 -0.201984 9 1 0 -1.374760 -2.612971 0.234550 10 1 0 -3.476875 -1.864311 -0.874623 11 6 0 -0.177192 1.813283 1.045699 12 1 0 0.748455 1.634237 1.574645 13 1 0 -0.377410 2.866635 0.902938 14 6 0 0.460673 -1.046898 1.307828 15 1 0 0.717094 -2.094630 1.377895 16 1 0 1.145575 -0.420008 1.861948 17 16 0 2.042403 -0.147874 -0.678294 18 8 0 1.564461 1.187950 -0.689721 19 8 0 3.228137 -0.728957 -0.167364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466861 1.470658 0.000000 4 C 2.875693 2.524666 1.483676 0.000000 5 C 2.439911 2.831330 2.521165 1.471677 0.000000 6 C 1.456586 2.434659 2.867777 2.467026 1.347940 7 H 1.088207 2.134518 3.467927 3.962481 3.395413 8 H 2.131090 1.090828 2.186074 3.496568 3.921968 9 H 3.442247 3.920989 3.493967 2.187229 1.089718 10 H 2.182704 3.391471 3.955974 3.468404 2.134042 11 C 3.673352 2.438315 1.346545 2.484882 3.777822 12 H 4.605157 3.453019 2.149699 2.780621 4.227572 13 H 4.037449 2.694545 2.138889 3.484346 4.658577 14 C 4.223428 3.782445 2.487336 1.348330 2.444019 15 H 4.881597 4.664620 3.486716 2.140578 2.703072 16 H 4.931202 4.233555 2.787651 2.150797 3.454518 17 S 5.134044 4.522445 3.433935 3.080821 4.009919 18 O 4.731265 3.846415 2.879429 3.186985 4.286119 19 O 6.394596 5.795018 4.565380 3.995939 4.930183 6 7 8 9 10 6 C 0.000000 7 H 2.183807 0.000000 8 H 3.439544 2.494874 0.000000 9 H 2.130382 4.306007 5.011557 0.000000 10 H 1.089625 2.458428 4.304988 2.491916 0.000000 11 C 4.213503 4.570491 2.632115 4.656592 5.300966 12 H 4.923362 5.563141 3.713041 4.933829 6.007676 13 H 4.869074 4.756570 2.426035 5.609593 5.928597 14 C 3.677836 5.309476 4.659059 2.640705 4.575537 15 H 4.046220 5.939885 5.613737 2.439625 4.766159 16 H 4.604933 6.014116 4.938486 3.716126 5.562542 17 S 4.911019 6.094691 5.121045 4.311263 5.783350 18 O 4.922584 5.618735 4.185102 4.892882 5.896233 19 O 6.010393 7.395825 6.418698 4.989760 6.837137 11 12 13 14 15 11 C 0.000000 12 H 1.081047 0.000000 13 H 1.081674 1.799324 0.000000 14 C 2.942145 2.709704 4.022694 0.000000 15 H 4.022672 3.734186 5.102713 1.080927 0.000000 16 H 2.720948 2.111911 3.747160 1.081263 1.795066 17 S 3.427082 3.150549 4.176489 2.693473 3.126375 18 O 2.536943 2.447937 3.020829 3.194229 3.970945 19 O 4.419364 3.842930 5.203249 3.152164 3.249342 16 17 18 19 16 H 0.000000 17 S 2.707616 0.000000 18 O 3.044997 1.418797 0.000000 19 O 2.924145 1.415865 2.591372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372734 0.6484184 0.5694084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2612142217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936959566002E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197198 -0.000166317 -0.000178976 2 6 -0.000673474 -0.000065638 0.000369092 3 6 -0.000727612 0.000133117 0.000591180 4 6 -0.000485746 0.000160655 0.000538767 5 6 -0.000046445 0.000041911 0.000019270 6 6 0.000124683 -0.000125294 -0.000412115 7 1 -0.000004919 -0.000025588 -0.000036466 8 1 -0.000081716 -0.000012264 0.000050486 9 1 0.000014573 0.000008721 -0.000006601 10 1 0.000047793 -0.000012011 -0.000072664 11 6 -0.001160768 0.000260000 0.001105909 12 1 -0.000086913 0.000030154 0.000075037 13 1 -0.000135528 0.000004470 0.000148842 14 6 -0.000810207 0.000299235 0.001211348 15 1 -0.000069101 0.000030489 0.000135019 16 1 -0.000068504 0.000042725 0.000078099 17 16 0.002515824 0.000304704 -0.001954428 18 8 0.001704215 0.000215717 -0.001385858 19 8 0.000141042 -0.001124783 -0.000275942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515824 RMS 0.000645950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243807 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.50020 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076638 0.261095 -0.597749 2 6 0 -2.243954 1.196407 -0.100434 3 6 0 -0.998185 0.843034 0.597228 4 6 0 -0.671162 -0.599148 0.723003 5 6 0 -1.623137 -1.556054 0.136046 6 6 0 -2.758545 -1.154682 -0.469257 7 1 0 -4.000905 0.523689 -1.108643 8 1 0 -2.460789 2.261195 -0.195785 9 1 0 -1.372998 -2.612176 0.233739 10 1 0 -3.471813 -1.866472 -0.883770 11 6 0 -0.188914 1.815741 1.056650 12 1 0 0.738527 1.637377 1.582567 13 1 0 -0.393447 2.868963 0.919810 14 6 0 0.452573 -1.043801 1.319822 15 1 0 0.709542 -2.091103 1.393107 16 1 0 1.138025 -0.414385 1.870098 17 16 0 2.051646 -0.146615 -0.685623 18 8 0 1.577443 1.189463 -0.699926 19 8 0 3.229418 -0.737631 -0.169343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347403 0.000000 3 C 2.467102 1.470900 0.000000 4 C 2.875886 2.525024 1.484134 0.000000 5 C 2.439908 2.831498 2.521681 1.471884 0.000000 6 C 1.456749 2.434842 2.868296 2.467239 1.347829 7 H 1.088226 2.134457 3.468184 3.962686 3.395344 8 H 2.131020 1.090817 2.186152 3.496927 3.922137 9 H 3.442303 3.921166 3.494436 2.187289 1.089728 10 H 2.182776 3.391531 3.956464 3.468642 2.134007 11 C 3.673270 2.438362 1.346160 2.485070 3.778030 12 H 4.604717 3.452846 2.148963 2.779949 4.227042 13 H 4.037756 2.694943 2.138727 3.484774 4.659098 14 C 4.223170 3.782449 2.487365 1.347846 2.443829 15 H 4.881752 4.664926 3.486963 2.140400 2.703308 16 H 4.930510 4.232663 2.786520 2.150145 3.454614 17 S 5.145216 4.538540 3.453488 3.098822 4.020658 18 O 4.746871 3.868142 2.904562 3.206257 4.298887 19 O 6.399010 5.805434 4.578074 4.003746 4.930555 6 7 8 9 10 6 C 0.000000 7 H 2.183850 0.000000 8 H 3.439718 2.494833 0.000000 9 H 2.130312 4.305988 5.011739 0.000000 10 H 1.089595 2.458328 4.305012 2.491972 0.000000 11 C 4.213645 4.570466 2.632193 4.656789 5.301070 12 H 4.922914 5.562834 3.713127 4.933211 6.007224 13 H 4.869590 4.756961 2.426487 5.610089 5.929045 14 C 3.677550 5.309231 4.659157 2.640471 4.575304 15 H 4.046345 5.940050 5.614096 2.439801 4.766378 16 H 4.604767 6.013441 4.937415 3.716610 5.562639 17 S 4.919446 6.104230 5.138050 4.318843 5.788417 18 O 4.934472 5.632785 4.208336 4.901968 5.904873 19 O 6.009957 7.399377 6.432116 4.985843 6.833095 11 12 13 14 15 11 C 0.000000 12 H 1.080995 0.000000 13 H 1.081589 1.799282 0.000000 14 C 2.942404 2.709155 4.023118 0.000000 15 H 4.022916 3.733402 5.103219 1.080854 0.000000 16 H 2.719545 2.109976 3.745507 1.081116 1.795132 17 S 3.450575 3.170424 4.201144 2.717312 3.146965 18 O 2.568618 2.472686 3.054288 3.214371 3.986997 19 O 4.439342 3.861915 5.226751 3.165788 3.259280 16 17 18 19 16 H 0.000000 17 S 2.727290 0.000000 18 O 3.061117 1.417807 0.000000 19 O 2.939002 1.415271 2.593112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257292 0.6448944 0.5674404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8821423794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967694932280E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190033 -0.000159848 -0.000155691 2 6 -0.000645179 -0.000067689 0.000353831 3 6 -0.000689741 0.000124667 0.000552013 4 6 -0.000456057 0.000157067 0.000499400 5 6 -0.000037228 0.000043811 0.000019489 6 6 0.000124223 -0.000118219 -0.000383227 7 1 -0.000005498 -0.000024595 -0.000032112 8 1 -0.000078679 -0.000012999 0.000049027 9 1 0.000014751 0.000008976 -0.000005758 10 1 0.000046884 -0.000010646 -0.000067344 11 6 -0.001069076 0.000241845 0.000986094 12 1 -0.000081983 0.000028690 0.000071926 13 1 -0.000122398 0.000005458 0.000128164 14 6 -0.000724003 0.000297908 0.001071108 15 1 -0.000059277 0.000029904 0.000116917 16 1 -0.000063695 0.000040894 0.000073496 17 16 0.002313830 0.000256956 -0.001778381 18 8 0.001613208 0.000212646 -0.001235623 19 8 0.000109949 -0.001054826 -0.000263330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313830 RMS 0.000593324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230134 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.76947 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.078874 0.259279 -0.599454 2 6 0 -2.251042 1.195775 -0.096516 3 6 0 -1.005618 0.844592 0.603316 4 6 0 -0.675932 -0.597438 0.728513 5 6 0 -1.623552 -1.555643 0.136206 6 6 0 -2.757153 -1.156047 -0.473427 7 1 0 -4.002147 0.520366 -1.112949 8 1 0 -2.471100 2.260117 -0.189289 9 1 0 -1.371054 -2.611302 0.232931 10 1 0 -3.466525 -1.868711 -0.893019 11 6 0 -0.200677 1.818264 1.067312 12 1 0 0.728219 1.640711 1.590845 13 1 0 -0.409272 2.871279 0.935737 14 6 0 0.444701 -1.040468 1.331383 15 1 0 0.702472 -2.087304 1.407465 16 1 0 1.130323 -0.408637 1.878420 17 16 0 2.060883 -0.145446 -0.692894 18 8 0 1.590822 1.191106 -0.709840 19 8 0 3.230574 -0.746500 -0.171378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467315 1.471114 0.000000 4 C 2.876038 2.525324 1.484527 0.000000 5 C 2.439897 2.831643 2.522134 1.472062 0.000000 6 C 1.456892 2.435011 2.868764 2.467425 1.347731 7 H 1.088244 2.134405 3.468411 3.962850 3.395278 8 H 2.130957 1.090805 2.186223 3.497229 3.922283 9 H 3.442347 3.921320 3.494844 2.187337 1.089738 10 H 2.182841 3.391591 3.956905 3.468849 2.133978 11 C 3.673222 2.438438 1.345830 2.485210 3.778197 12 H 4.604316 3.452702 2.148304 2.779311 4.226521 13 H 4.038085 2.695362 2.138596 3.485119 4.659545 14 C 4.222920 3.782420 2.487359 1.347421 2.443670 15 H 4.881881 4.665170 3.487154 2.140251 2.703545 16 H 4.929839 4.231801 2.785447 2.149532 3.454672 17 S 5.156514 4.554913 3.473293 3.116865 4.031269 18 O 4.763040 3.890515 2.930180 3.225822 4.311917 19 O 6.403434 5.816025 4.590974 4.011584 4.930706 6 7 8 9 10 6 C 0.000000 7 H 2.183887 0.000000 8 H 3.439874 2.494791 0.000000 9 H 2.130253 4.305972 5.011895 0.000000 10 H 1.089567 2.458241 4.305035 2.492028 0.000000 11 C 4.213783 4.570476 2.632319 4.656933 5.301173 12 H 4.922488 5.562557 3.713245 4.932595 6.006788 13 H 4.870076 4.757379 2.427002 5.610495 5.929473 14 C 3.677304 5.308994 4.659206 2.640281 4.575111 15 H 4.046480 5.940192 5.614379 2.440003 4.766608 16 H 4.604593 6.012785 4.936387 3.717022 5.562706 17 S 4.927773 6.113925 5.155504 4.326175 5.793266 18 O 4.946707 5.647450 4.232372 4.911195 5.913780 19 O 6.009312 7.402956 6.445863 4.981559 6.828708 11 12 13 14 15 11 C 0.000000 12 H 1.080954 0.000000 13 H 1.081511 1.799264 0.000000 14 C 2.942548 2.708583 4.023378 0.000000 15 H 4.023039 3.732611 5.103533 1.080787 0.000000 16 H 2.718188 2.108131 3.743909 1.080989 1.795210 17 S 3.474066 3.190895 4.225486 2.740585 3.166639 18 O 2.600205 2.497876 3.087278 3.234209 4.002515 19 O 4.459355 3.881493 5.250001 3.178961 3.268302 16 17 18 19 16 H 0.000000 17 S 2.747156 0.000000 18 O 3.077390 1.416903 0.000000 19 O 2.954129 1.414716 2.594811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144620 0.6413798 0.5654438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5062111365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995924639221E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183542 -0.000153293 -0.000133011 2 6 -0.000614421 -0.000068842 0.000334705 3 6 -0.000650691 0.000117192 0.000512398 4 6 -0.000424893 0.000152563 0.000458846 5 6 -0.000027732 0.000045044 0.000017241 6 6 0.000120693 -0.000111185 -0.000351918 7 1 -0.000006101 -0.000023605 -0.000027956 8 1 -0.000075149 -0.000013564 0.000046729 9 1 0.000014972 0.000009178 -0.000005387 10 1 0.000045295 -0.000009402 -0.000061597 11 6 -0.000988747 0.000226611 0.000883589 12 1 -0.000077521 0.000027494 0.000068607 13 1 -0.000111429 0.000006111 0.000111229 14 6 -0.000647621 0.000292208 0.000947948 15 1 -0.000050878 0.000029004 0.000101305 16 1 -0.000059194 0.000038834 0.000068917 17 16 0.002126630 0.000214273 -0.001618682 18 8 0.001528694 0.000208053 -0.001102930 19 8 0.000081636 -0.000986675 -0.000250034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126630 RMS 0.000545372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308045 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.03875 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081238 0.257370 -0.601044 2 6 0 -2.258341 1.195086 -0.092495 3 6 0 -1.013240 0.846168 0.609442 4 6 0 -0.680752 -0.595623 0.734001 5 6 0 -1.623874 -1.555183 0.136351 6 6 0 -2.755707 -1.157440 -0.477573 7 1 0 -4.003577 0.516895 -1.117039 8 1 0 -2.481773 2.258942 -0.182607 9 1 0 -1.368907 -2.610350 0.232076 10 1 0 -3.461078 -1.871021 -0.902248 11 6 0 -0.212514 1.820862 1.077735 12 1 0 0.717539 1.644249 1.599464 13 1 0 -0.424983 2.873607 0.950872 14 6 0 0.437050 -1.036930 1.342527 15 1 0 0.695857 -2.083271 1.421016 16 1 0 1.122493 -0.402787 1.886888 17 16 0 2.070098 -0.144366 -0.700104 18 8 0 1.604602 1.192875 -0.719476 19 8 0 3.231593 -0.755540 -0.173458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467504 1.471304 0.000000 4 C 2.876157 2.525574 1.484866 0.000000 5 C 2.439879 2.831766 2.522534 1.472217 0.000000 6 C 1.457019 2.435167 2.869187 2.467587 1.347645 7 H 1.088262 2.134358 3.468613 3.962981 3.395214 8 H 2.130900 1.090793 2.186289 3.497483 3.922406 9 H 3.442381 3.921452 3.495200 2.187376 1.089747 10 H 2.182900 3.391651 3.957302 3.469030 2.133954 11 C 3.673198 2.438533 1.345544 2.485317 3.778336 12 H 4.603952 3.452583 2.147713 2.778717 4.226024 13 H 4.038420 2.695784 2.138488 3.485399 4.659932 14 C 4.222680 3.782369 2.487330 1.347047 2.443533 15 H 4.881985 4.665365 3.487303 2.140126 2.703774 16 H 4.929196 4.230981 2.784442 2.148959 3.454697 17 S 5.167927 4.571510 3.493286 3.134878 4.041718 18 O 4.779780 3.913495 2.956236 3.245638 4.325196 19 O 6.407859 5.826738 4.604021 4.019390 4.930616 6 7 8 9 10 6 C 0.000000 7 H 2.183917 0.000000 8 H 3.440015 2.494750 0.000000 9 H 2.130203 4.305957 5.012029 0.000000 10 H 1.089540 2.458167 4.305057 2.492084 0.000000 11 C 4.213917 4.570506 2.632473 4.657040 5.301274 12 H 4.922091 5.562307 3.713384 4.932000 6.006374 13 H 4.870531 4.757803 2.427545 5.610833 5.929876 14 C 3.677088 5.308767 4.659220 2.640120 4.574946 15 H 4.046615 5.940309 5.614602 2.440213 4.766835 16 H 4.604412 6.012154 4.935418 3.717366 5.562744 17 S 4.936013 6.123776 5.173318 4.333219 5.797940 18 O 4.959313 5.662745 4.257134 4.920541 5.923005 19 O 6.008475 7.406560 6.459856 4.976885 6.824023 11 12 13 14 15 11 C 0.000000 12 H 1.080921 0.000000 13 H 1.081439 1.799263 0.000000 14 C 2.942621 2.708027 4.023530 0.000000 15 H 4.023088 3.731853 5.103721 1.080728 0.000000 16 H 2.716908 2.106409 3.742401 1.080879 1.795295 17 S 3.497592 3.211943 4.249625 2.763306 3.185442 18 O 2.631777 2.523511 3.119959 3.253777 4.017544 19 O 4.479420 3.901629 5.273080 3.191687 3.276458 16 17 18 19 16 H 0.000000 17 S 2.767177 0.000000 18 O 3.093817 1.416077 0.000000 19 O 2.969472 1.414200 2.596450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034670 0.6378794 0.5634208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1334997203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102188943408E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177621 -0.000146849 -0.000111619 2 6 -0.000582148 -0.000069170 0.000313064 3 6 -0.000611588 0.000110493 0.000473478 4 6 -0.000393529 0.000147422 0.000418744 5 6 -0.000018382 0.000045695 0.000013497 6 6 0.000114905 -0.000104357 -0.000319792 7 1 -0.000006708 -0.000022637 -0.000024069 8 1 -0.000071290 -0.000013934 0.000043850 9 1 0.000015201 0.000009344 -0.000005348 10 1 0.000043200 -0.000008309 -0.000055737 11 6 -0.000917995 0.000213002 0.000796267 12 1 -0.000073485 0.000026394 0.000065313 13 1 -0.000102165 0.000006443 0.000097384 14 6 -0.000580405 0.000283804 0.000840539 15 1 -0.000043744 0.000027956 0.000087961 16 1 -0.000055061 0.000036682 0.000064472 17 16 0.001955278 0.000177313 -0.001475019 18 8 0.001449709 0.000202242 -0.000986495 19 8 0.000055828 -0.000921535 -0.000236490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955278 RMS 0.000501959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448255 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.30802 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.083734 0.255374 -0.602499 2 6 0 -2.265814 1.194344 -0.088421 3 6 0 -1.021018 0.847763 0.615571 4 6 0 -0.685589 -0.593711 0.739427 5 6 0 -1.624092 -1.554678 0.136458 6 6 0 -2.754231 -1.158858 -0.481648 7 1 0 -4.005206 0.513281 -1.120883 8 1 0 -2.492734 2.257673 -0.175841 9 1 0 -1.366543 -2.609322 0.231133 10 1 0 -3.455535 -1.873396 -0.911356 11 6 0 -0.224446 1.823537 1.087968 12 1 0 0.706493 1.647986 1.608421 13 1 0 -0.440653 2.875957 0.965355 14 6 0 0.429609 -1.033213 1.353276 15 1 0 0.689666 -2.079034 1.433816 16 1 0 1.114553 -0.396850 1.895483 17 16 0 2.079280 -0.143374 -0.707253 18 8 0 1.618779 1.194762 -0.728846 19 8 0 3.232465 -0.764728 -0.175571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467674 1.471475 0.000000 4 C 2.876248 2.525783 1.485160 0.000000 5 C 2.439856 2.831871 2.522889 1.472351 0.000000 6 C 1.457130 2.435310 2.869572 2.467730 1.347568 7 H 1.088278 2.134318 3.468793 3.963084 3.395152 8 H 2.130849 1.090781 2.186350 3.497696 3.922510 9 H 3.442407 3.921566 3.495514 2.187407 1.089757 10 H 2.182954 3.391708 3.957661 3.469189 2.133934 11 C 3.673192 2.438638 1.345296 2.485401 3.778454 12 H 4.603623 3.452487 2.147185 2.778174 4.225560 13 H 4.038749 2.696197 2.138397 3.485632 4.660270 14 C 4.222451 3.782301 2.487288 1.346715 2.443412 15 H 4.882068 4.665519 3.487422 2.140021 2.703991 16 H 4.928582 4.230207 2.783506 2.148426 3.454694 17 S 5.179448 4.588276 3.513412 3.152806 4.051986 18 O 4.797086 3.937030 2.982682 3.265665 4.338707 19 O 6.412273 5.837519 4.617159 4.027110 4.930267 6 7 8 9 10 6 C 0.000000 7 H 2.183943 0.000000 8 H 3.440142 2.494710 0.000000 9 H 2.130160 4.305942 5.012143 0.000000 10 H 1.089514 2.458102 4.305078 2.492139 0.000000 11 C 4.214046 4.570551 2.632645 4.657122 5.301372 12 H 4.921724 5.562082 3.713537 4.931437 6.005987 13 H 4.870953 4.758221 2.428094 5.611117 5.930253 14 C 3.676897 5.308549 4.659208 2.639978 4.574801 15 H 4.046746 5.940405 5.614775 2.440419 4.767055 16 H 4.604226 6.011550 4.934511 3.717651 5.562754 17 S 4.944181 6.133780 5.191410 4.339949 5.802483 18 O 4.972308 5.678672 4.282539 4.929986 5.932585 19 O 6.007458 7.410183 6.474011 4.971801 6.819081 11 12 13 14 15 11 C 0.000000 12 H 1.080896 0.000000 13 H 1.081373 1.799274 0.000000 14 C 2.942651 2.707507 4.023611 0.000000 15 H 4.023093 3.731146 5.103823 1.080675 0.000000 16 H 2.715717 2.104822 3.740998 1.080784 1.795385 17 S 3.521180 3.233553 4.273644 2.785499 3.203433 18 O 2.663391 2.549607 3.152458 3.273107 4.032133 19 O 4.499542 3.922290 5.296045 3.203975 3.283801 16 17 18 19 16 H 0.000000 17 S 2.787325 0.000000 18 O 3.110397 1.415322 0.000000 19 O 2.984987 1.413719 2.598018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927381 0.6343972 0.5613739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7641110799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104581328529E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172012 -0.000140627 -0.000092064 2 6 -0.000549168 -0.000068786 0.000290118 3 6 -0.000573273 0.000104389 0.000436200 4 6 -0.000362995 0.000141818 0.000380405 5 6 -0.000009562 0.000045848 0.000009152 6 6 0.000107635 -0.000097818 -0.000288163 7 1 -0.000007263 -0.000021695 -0.000020534 8 1 -0.000067240 -0.000014102 0.000040618 9 1 0.000015390 0.000009481 -0.000005493 10 1 0.000040778 -0.000007369 -0.000050018 11 6 -0.000855160 0.000200228 0.000721816 12 1 -0.000069827 0.000025297 0.000062146 13 1 -0.000094218 0.000006502 0.000086021 14 6 -0.000521474 0.000273754 0.000747258 15 1 -0.000037708 0.000026851 0.000076620 16 1 -0.000051306 0.000034519 0.000060225 17 16 0.001799679 0.000146201 -0.001346584 18 8 0.001375472 0.000195479 -0.000884660 19 8 0.000032250 -0.000859969 -0.000223065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799679 RMS 0.000462801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632288 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.57730 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086357 0.253295 -0.603811 2 6 0 -2.273423 1.193550 -0.084336 3 6 0 -1.028922 0.849374 0.621674 4 6 0 -0.690420 -0.591711 0.744760 5 6 0 -1.624203 -1.554128 0.136514 6 6 0 -2.752746 -1.160300 -0.485615 7 1 0 -4.007036 0.509532 -1.124462 8 1 0 -2.503913 2.256315 -0.169082 9 1 0 -1.363956 -2.608220 0.230075 10 1 0 -3.449946 -1.875829 -0.920262 11 6 0 -0.236487 1.826282 1.098053 12 1 0 0.695090 1.651906 1.617716 13 1 0 -0.456332 2.878328 0.979302 14 6 0 0.422369 -1.029341 1.363654 15 1 0 0.683870 -2.074618 1.445924 16 1 0 1.106518 -0.390840 1.904186 17 16 0 2.088423 -0.142462 -0.714344 18 8 0 1.633339 1.196760 -0.737965 19 8 0 3.233177 -0.774048 -0.177707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467826 1.471629 0.000000 4 C 2.876316 2.525957 1.485415 0.000000 5 C 2.439827 2.831960 2.523205 1.472468 0.000000 6 C 1.457230 2.435444 2.869922 2.467855 1.347500 7 H 1.088294 2.134281 3.468955 3.963164 3.395092 8 H 2.130802 1.090769 2.186407 3.497873 3.922596 9 H 3.442426 3.921662 3.495790 2.187432 1.089766 10 H 2.183004 3.391764 3.957986 3.469329 2.133918 11 C 3.673198 2.438749 1.345079 2.485470 3.778556 12 H 4.603329 3.452411 2.146712 2.777680 4.225131 13 H 4.039069 2.696595 2.138320 3.485826 4.660567 14 C 4.222230 3.782223 2.487236 1.346420 2.443303 15 H 4.882131 4.665640 3.487516 2.139934 2.704194 16 H 4.927998 4.229481 2.782637 2.147930 3.454669 17 S 5.191068 4.605164 3.533627 3.170611 4.062063 18 O 4.814941 3.961065 3.009473 3.285873 4.352434 19 O 6.416659 5.848316 4.630334 4.034700 4.929645 6 7 8 9 10 6 C 0.000000 7 H 2.183966 0.000000 8 H 3.440257 2.494671 0.000000 9 H 2.130123 4.305928 5.012237 0.000000 10 H 1.089489 2.458046 4.305097 2.492193 0.000000 11 C 4.214171 4.570606 2.632826 4.657185 5.301465 12 H 4.921390 5.561883 3.713701 4.930911 6.005628 13 H 4.871347 4.758626 2.428636 5.611357 5.930605 14 C 3.676724 5.308340 4.659177 2.639852 4.574673 15 H 4.046870 5.940481 5.614907 2.440617 4.767262 16 H 4.604035 6.010974 4.933668 3.717884 5.562739 17 S 4.952296 6.143933 5.209701 4.346356 5.806935 18 O 4.985695 5.695217 4.308496 4.939510 5.942544 19 O 6.006270 7.413812 6.488248 4.966297 6.813915 11 12 13 14 15 11 C 0.000000 12 H 1.080876 0.000000 13 H 1.081311 1.799294 0.000000 14 C 2.942655 2.707029 4.023645 0.000000 15 H 4.023070 3.730498 5.103869 1.080628 0.000000 16 H 2.714617 2.103366 3.739702 1.080703 1.795479 17 S 3.544847 3.255708 4.297603 2.807199 3.220676 18 O 2.695090 2.576180 3.184871 3.292230 4.046329 19 O 4.519718 3.943435 5.318928 3.215838 3.290384 16 17 18 19 16 H 0.000000 17 S 2.807584 0.000000 18 O 3.127136 1.414629 0.000000 19 O 3.000634 1.413273 2.599510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822670 0.6309368 0.5593062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3981612831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106789985327E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166395 -0.000134640 -0.000074777 2 6 -0.000516158 -0.000067822 0.000266880 3 6 -0.000536321 0.000098712 0.000401229 4 6 -0.000333989 0.000135867 0.000344728 5 6 -0.000001644 0.000045571 0.000004964 6 6 0.000099618 -0.000091624 -0.000258013 7 1 -0.000007717 -0.000020777 -0.000017399 8 1 -0.000063121 -0.000014085 0.000037239 9 1 0.000015484 0.000009592 -0.000005690 10 1 0.000038183 -0.000006570 -0.000044608 11 6 -0.000798771 0.000187872 0.000657984 12 1 -0.000066475 0.000024154 0.000059114 13 1 -0.000087285 0.000006342 0.000076619 14 6 -0.000469927 0.000262695 0.000666476 15 1 -0.000032614 0.000025732 0.000067006 16 1 -0.000047910 0.000032389 0.000056207 17 16 0.001659093 0.000120664 -0.001232301 18 8 0.001305320 0.000188027 -0.000795609 19 8 0.000010628 -0.000802100 -0.000210049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659093 RMS 0.000427532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848298 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.84659 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089102 0.251140 -0.604978 2 6 0 -2.281134 1.192708 -0.080275 3 6 0 -1.036924 0.850997 0.627733 4 6 0 -0.695225 -0.589634 0.749986 5 6 0 -1.624206 -1.553538 0.136516 6 6 0 -2.751269 -1.161764 -0.489449 7 1 0 -4.009059 0.505656 -1.127776 8 1 0 -2.515243 2.254874 -0.162404 9 1 0 -1.361152 -2.607047 0.228896 10 1 0 -3.444353 -1.878314 -0.928908 11 6 0 -0.248641 1.829088 1.108024 12 1 0 0.683345 1.655985 1.627348 13 1 0 -0.472051 2.880718 0.992812 14 6 0 0.415315 -1.025333 1.373690 15 1 0 0.678436 -2.070046 1.457403 16 1 0 1.098399 -0.384768 1.912986 17 16 0 2.097523 -0.141619 -0.721382 18 8 0 1.648264 1.198864 -0.746849 19 8 0 3.233716 -0.783480 -0.179856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467963 1.471769 0.000000 4 C 2.876365 2.526101 1.485638 0.000000 5 C 2.439795 2.832035 2.523487 1.472570 0.000000 6 C 1.457318 2.435567 2.870241 2.467965 1.347439 7 H 1.088310 2.134250 3.469101 3.963225 3.395032 8 H 2.130760 1.090756 2.186462 3.498020 3.922666 9 H 3.442439 3.921745 3.496035 2.187452 1.089776 10 H 2.183051 3.391818 3.958281 3.469451 2.133904 11 C 3.673215 2.438865 1.344890 2.485526 3.778646 12 H 4.603067 3.452353 2.146290 2.777232 4.224738 13 H 4.039377 2.696976 2.138254 3.485988 4.660830 14 C 4.222019 3.782137 2.487180 1.346157 2.443204 15 H 4.882178 4.665734 3.487593 2.139861 2.704382 16 H 4.927442 4.228802 2.781833 2.147470 3.454627 17 S 5.202777 4.622130 3.553893 3.188273 4.071950 18 O 4.833316 3.985540 3.036563 3.306233 4.366362 19 O 6.420997 5.859079 4.643499 4.042123 4.928741 6 7 8 9 10 6 C 0.000000 7 H 2.183984 0.000000 8 H 3.440361 2.494633 0.000000 9 H 2.130091 4.305913 5.012316 0.000000 10 H 1.089465 2.457998 4.305116 2.492246 0.000000 11 C 4.214292 4.570669 2.633014 4.657234 5.301556 12 H 4.921089 5.561710 3.713872 4.930423 6.005298 13 H 4.871714 4.759017 2.429164 5.611562 5.930934 14 C 3.676568 5.308139 4.659132 2.639736 4.574557 15 H 4.046985 5.940539 5.615006 2.440803 4.767456 16 H 4.603842 6.010426 4.932885 3.718074 5.562701 17 S 4.960371 6.154224 5.228121 4.352447 5.811332 18 O 4.999471 5.712350 4.334918 4.949103 5.952892 19 O 6.004915 7.417427 6.502494 4.960372 6.808550 11 12 13 14 15 11 C 0.000000 12 H 1.080861 0.000000 13 H 1.081255 1.799318 0.000000 14 C 2.942640 2.706593 4.023645 0.000000 15 H 4.023031 3.729907 5.103874 1.080586 0.000000 16 H 2.713602 2.102030 3.738506 1.080633 1.795575 17 S 3.568599 3.278386 4.321538 2.828445 3.237244 18 O 2.726900 2.603236 3.217263 3.311178 4.060181 19 O 4.539929 3.965018 5.341741 3.227288 3.296260 16 17 18 19 16 H 0.000000 17 S 2.827943 0.000000 18 O 3.144036 1.413994 0.000000 19 O 3.016378 1.412859 2.600929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720426 0.6275009 0.5572212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0357708789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108833105700E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160475 -0.000128834 -0.000060008 2 6 -0.000483665 -0.000066426 0.000244133 3 6 -0.000501076 0.000093326 0.000368931 4 6 -0.000306987 0.000129647 0.000312297 5 6 0.000005083 0.000044915 0.000001479 6 6 0.000091443 -0.000085803 -0.000229998 7 1 -0.000008024 -0.000019878 -0.000014696 8 1 -0.000059032 -0.000013910 0.000033868 9 1 0.000015452 0.000009667 -0.000005839 10 1 0.000035553 -0.000005888 -0.000039621 11 6 -0.000747558 0.000175739 0.000602736 12 1 -0.000063364 0.000022954 0.000056183 13 1 -0.000081133 0.000006023 0.000068737 14 6 -0.000424866 0.000251002 0.000596641 15 1 -0.000028326 0.000024617 0.000058868 16 1 -0.000044842 0.000030305 0.000052430 17 16 0.001532364 0.000100217 -0.001130972 18 8 0.001238709 0.000180118 -0.000717509 19 8 -0.000009255 -0.000747791 -0.000197662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532364 RMS 0.000395749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006095972 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.11587 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091955 0.248914 -0.606009 2 6 0 -2.288915 1.191819 -0.076269 3 6 0 -1.045002 0.852628 0.633736 4 6 0 -0.699994 -0.587490 0.755099 5 6 0 -1.624108 -1.552912 0.136469 6 6 0 -2.749811 -1.163249 -0.493132 7 1 0 -4.011259 0.501665 -1.130840 8 1 0 -2.526667 2.253356 -0.155864 9 1 0 -1.358145 -2.605808 0.227602 10 1 0 -3.438787 -1.880846 -0.937261 11 6 0 -0.260905 1.831939 1.117909 12 1 0 0.671277 1.660196 1.637309 13 1 0 -0.487821 2.883117 1.005957 14 6 0 0.408432 -1.021211 1.383415 15 1 0 0.673330 -2.065341 1.468319 16 1 0 1.090206 -0.378648 1.921872 17 16 0 2.106581 -0.140833 -0.728378 18 8 0 1.663529 1.201068 -0.755509 19 8 0 3.234070 -0.793007 -0.182011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468087 1.471896 0.000000 4 C 2.876398 2.526220 1.485833 0.000000 5 C 2.439759 2.832097 2.523739 1.472660 0.000000 6 C 1.457397 2.435682 2.870534 2.468062 1.347384 7 H 1.088324 2.134221 3.469234 3.963269 3.394974 8 H 2.130720 1.090744 2.186513 3.498142 3.922722 9 H 3.442447 3.921816 3.496252 2.187469 1.089785 10 H 2.183094 3.391870 3.958550 3.469559 2.133893 11 C 3.673242 2.438983 1.344724 2.485572 3.778725 12 H 4.602837 3.452312 2.145912 2.776828 4.224379 13 H 4.039674 2.697339 2.138196 3.486124 4.661063 14 C 4.221816 3.782044 2.487119 1.345921 2.443112 15 H 4.882210 4.665805 3.487654 2.139799 2.704557 16 H 4.926915 4.228167 2.781088 2.147043 3.454571 17 S 5.214561 4.639137 3.574184 3.205787 4.081662 18 O 4.852173 4.010396 3.063912 3.326728 4.380478 19 O 6.425261 5.869761 4.656610 4.049355 4.927553 6 7 8 9 10 6 C 0.000000 7 H 2.184000 0.000000 8 H 3.440455 2.494597 0.000000 9 H 2.130063 4.305899 5.012381 0.000000 10 H 1.089442 2.457957 4.305133 2.492298 0.000000 11 C 4.214411 4.570739 2.633205 4.657272 5.301644 12 H 4.920819 5.561563 3.714048 4.929971 6.004999 13 H 4.872057 4.759393 2.429675 5.611737 5.931242 14 C 3.676425 5.307946 4.659075 2.639629 4.574451 15 H 4.047092 5.940582 5.615077 2.440978 4.767636 16 H 4.603649 6.009904 4.932160 3.718228 5.562645 17 S 4.968422 6.164636 5.246608 4.358247 5.815701 18 O 5.013622 5.730032 4.361724 4.958762 5.963628 19 O 6.003392 7.421001 6.516680 4.954035 6.803001 11 12 13 14 15 11 C 0.000000 12 H 1.080849 0.000000 13 H 1.081202 1.799347 0.000000 14 C 2.942613 2.706195 4.023620 0.000000 15 H 4.022981 3.729368 5.103850 1.080549 0.000000 16 H 2.712665 2.100800 3.737403 1.080574 1.795670 17 S 3.592435 3.301556 4.345470 2.849288 3.253216 18 O 2.758830 2.630768 3.249671 3.329983 4.073736 19 O 4.560153 3.986985 5.364479 3.238344 3.301487 16 17 18 19 16 H 0.000000 17 S 2.848402 0.000000 18 O 3.161102 1.413410 0.000000 19 O 3.032189 1.412473 2.602275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620507 0.6240921 0.5551224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6770494926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110726706538E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154047 -0.000123153 -0.000047814 2 6 -0.000452069 -0.000064734 0.000222396 3 6 -0.000467726 0.000088108 0.000339453 4 6 -0.000282238 0.000123203 0.000283361 5 6 0.000010477 0.000043928 -0.000000978 6 6 0.000083540 -0.000080348 -0.000204475 7 1 -0.000008156 -0.000018990 -0.000012427 8 1 -0.000055042 -0.000013612 0.000030620 9 1 0.000015265 0.000009699 -0.000005871 10 1 0.000032990 -0.000005297 -0.000035109 11 6 -0.000700472 0.000163773 0.000554295 12 1 -0.000060427 0.000021699 0.000053306 13 1 -0.000075574 0.000005596 0.000062029 14 6 -0.000385505 0.000238888 0.000536367 15 1 -0.000024727 0.000023508 0.000051984 16 1 -0.000042067 0.000028272 0.000048903 17 16 0.001418187 0.000084263 -0.001041364 18 8 0.001175191 0.000171959 -0.000648600 19 8 -0.000027602 -0.000696763 -0.000186076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418187 RMS 0.000367048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377429 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.38515 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094900 0.246624 -0.606918 2 6 0 -2.296737 1.190887 -0.072335 3 6 0 -1.053138 0.854260 0.639678 4 6 0 -0.704724 -0.585293 0.760105 5 6 0 -1.623919 -1.552254 0.136383 6 6 0 -2.748378 -1.164752 -0.496659 7 1 0 -4.013609 0.497569 -1.133682 8 1 0 -2.538137 2.251768 -0.149501 9 1 0 -1.354958 -2.604509 0.226215 10 1 0 -3.433266 -1.883417 -0.945307 11 6 0 -0.273267 1.834822 1.127724 12 1 0 0.658912 1.664511 1.647578 13 1 0 -0.503642 2.885514 1.018789 14 6 0 0.401702 -1.016996 1.392864 15 1 0 0.668515 -2.060524 1.478736 16 1 0 1.081946 -0.372494 1.930839 17 16 0 2.115596 -0.140089 -0.735344 18 8 0 1.679111 1.203365 -0.763954 19 8 0 3.234227 -0.802614 -0.184169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468200 1.472012 0.000000 4 C 2.876417 2.526317 1.486004 0.000000 5 C 2.439722 2.832150 2.523966 1.472740 0.000000 6 C 1.457469 2.435788 2.870803 2.468147 1.347334 7 H 1.088339 2.134197 3.469354 3.963299 3.394917 8 H 2.130684 1.090732 2.186562 3.498242 3.922768 9 H 3.442451 3.921877 3.496445 2.187482 1.089794 10 H 2.183134 3.391920 3.958795 3.469654 2.133884 11 C 3.673277 2.439103 1.344578 2.485610 3.778797 12 H 4.602636 3.452287 2.145574 2.776460 4.224051 13 H 4.039960 2.697685 2.138145 3.486237 4.661271 14 C 4.221621 3.781948 2.487056 1.345708 2.443028 15 H 4.882230 4.665857 3.487703 2.139749 2.704718 16 H 4.926414 4.227573 2.780397 2.146647 3.454506 17 S 5.226404 4.656153 3.594480 3.223163 4.091221 18 O 4.871467 4.035575 3.091479 3.347346 4.394776 19 O 6.429421 5.880316 4.669631 4.056379 4.926083 6 7 8 9 10 6 C 0.000000 7 H 2.184014 0.000000 8 H 3.440541 2.494562 0.000000 9 H 2.130040 4.305884 5.012435 0.000000 10 H 1.089420 2.457921 4.305150 2.492349 0.000000 11 C 4.214527 4.570816 2.633398 4.657299 5.301731 12 H 4.920581 5.561440 3.714228 4.929552 6.004729 13 H 4.872379 4.759756 2.430166 5.611886 5.931532 14 C 3.676294 5.307760 4.659008 2.639530 4.574353 15 H 4.047191 5.940610 5.615126 2.441141 4.767804 16 H 4.603456 6.009408 4.931488 3.718351 5.562576 17 S 4.976459 6.175147 5.265114 4.363794 5.820064 18 O 5.028130 5.748209 4.388836 4.968492 5.974740 19 O 6.001696 7.424498 6.530745 4.947308 6.797273 11 12 13 14 15 11 C 0.000000 12 H 1.080839 0.000000 13 H 1.081153 1.799377 0.000000 14 C 2.942575 2.705830 4.023576 0.000000 15 H 4.022921 3.728872 5.103803 1.080516 0.000000 16 H 2.711797 2.099663 3.736381 1.080524 1.795764 17 S 3.616347 3.325181 4.369401 2.869785 3.268679 18 O 2.790872 2.658750 3.282105 3.348678 4.087045 19 O 4.580355 4.009270 5.387120 3.249029 3.306126 16 17 18 19 16 H 0.000000 17 S 2.868968 0.000000 18 O 3.178341 1.412872 0.000000 19 O 3.048044 1.412115 2.603553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522748 0.6207123 0.5530136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3220864658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112484732933E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146994 -0.000117535 -0.000038092 2 6 -0.000421647 -0.000062866 0.000201991 3 6 -0.000436317 0.000082985 0.000312727 4 6 -0.000259794 0.000116558 0.000257945 5 6 0.000014475 0.000042642 -0.000002278 6 6 0.000076201 -0.000075254 -0.000181575 7 1 -0.000008103 -0.000018104 -0.000010574 8 1 -0.000051199 -0.000013228 0.000027563 9 1 0.000014918 0.000009679 -0.000005754 10 1 0.000030561 -0.000004771 -0.000031081 11 6 -0.000656651 0.000151983 0.000511171 12 1 -0.000057600 0.000020402 0.000050434 13 1 -0.000070469 0.000005104 0.000056215 14 6 -0.000351165 0.000226484 0.000484444 15 1 -0.000021719 0.000022407 0.000046173 16 1 -0.000039555 0.000026290 0.000045633 17 16 0.001315238 0.000072216 -0.000962250 18 8 0.001114387 0.000163712 -0.000587277 19 8 -0.000044565 -0.000648705 -0.000175415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315238 RMS 0.000341045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006702980 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.65444 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097915 0.244276 -0.607724 2 6 0 -2.304575 1.189914 -0.068490 3 6 0 -1.061316 0.855886 0.645558 4 6 0 -0.709416 -0.583054 0.765017 5 6 0 -1.623652 -1.551571 0.136276 6 6 0 -2.746973 -1.166271 -0.500030 7 1 0 -4.016078 0.493382 -1.136339 8 1 0 -2.549611 2.250114 -0.143342 9 1 0 -1.351621 -2.603159 0.224768 10 1 0 -3.427801 -1.886021 -0.953045 11 6 0 -0.285712 1.837721 1.137476 12 1 0 0.646286 1.668901 1.658125 13 1 0 -0.519500 2.887898 1.031342 14 6 0 0.395104 -1.012708 1.402077 15 1 0 0.663952 -2.055620 1.488723 16 1 0 1.073622 -0.366324 1.939889 17 16 0 2.124573 -0.139373 -0.742299 18 8 0 1.694982 1.205753 -0.772189 19 8 0 3.234172 -0.812284 -0.186327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472119 0.000000 4 C 2.876425 2.526397 1.486153 0.000000 5 C 2.439683 2.832194 2.524171 1.472810 0.000000 6 C 1.457533 2.435888 2.871050 2.468223 1.347290 7 H 1.088352 2.134175 3.469465 3.963317 3.394861 8 H 2.130651 1.090719 2.186609 3.498324 3.922804 9 H 3.442451 3.921929 3.496617 2.187492 1.089802 10 H 2.183171 3.391969 3.959020 3.469738 2.133876 11 C 3.673319 2.439224 1.344449 2.485639 3.778860 12 H 4.602464 3.452276 2.145272 2.776125 4.223753 13 H 4.040236 2.698013 2.138099 3.486331 4.661457 14 C 4.221432 3.781849 2.486991 1.345516 2.442949 15 H 4.882239 4.665893 3.487742 2.139706 2.704868 16 H 4.925940 4.227018 2.779757 2.146280 3.454434 17 S 5.238290 4.673155 3.614772 3.240423 4.100657 18 O 4.891150 4.061022 3.119229 3.368079 4.409249 19 O 6.433446 5.890705 4.682525 4.063187 4.924335 6 7 8 9 10 6 C 0.000000 7 H 2.184025 0.000000 8 H 3.440620 2.494529 0.000000 9 H 2.130020 4.305869 5.012478 0.000000 10 H 1.089399 2.457890 4.305165 2.492399 0.000000 11 C 4.214641 4.570898 2.633591 4.657318 5.301816 12 H 4.920370 5.561342 3.714411 4.929162 6.004487 13 H 4.872682 4.760106 2.430638 5.612013 5.931805 14 C 3.676172 5.307579 4.658935 2.639438 4.574262 15 H 4.047282 5.940627 5.615155 2.441293 4.767959 16 H 4.603267 6.008937 4.930864 3.718450 5.562495 17 S 4.984493 6.185729 5.283597 4.369140 5.824436 18 O 5.042969 5.766827 4.416187 4.978305 5.986208 19 O 5.999818 7.427881 6.544637 4.940215 6.791366 11 12 13 14 15 11 C 0.000000 12 H 1.080832 0.000000 13 H 1.081108 1.799408 0.000000 14 C 2.942528 2.705491 4.023516 0.000000 15 H 4.022853 3.728414 5.103737 1.080487 0.000000 16 H 2.710991 2.098607 3.735433 1.080482 1.795857 17 S 3.640320 3.349212 4.393324 2.890004 3.283729 18 O 2.823004 2.687135 3.314554 3.367297 4.100159 19 O 4.600496 4.031803 5.409633 3.259372 3.310243 16 17 18 19 16 H 0.000000 17 S 2.889660 0.000000 18 O 3.195760 1.412376 0.000000 19 O 3.063927 1.411781 2.604768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426962 0.6173630 0.5508981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9709424191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114119238831E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139320 -0.000111925 -0.000030625 2 6 -0.000392550 -0.000060924 0.000183064 3 6 -0.000406809 0.000077877 0.000288558 4 6 -0.000239626 0.000109742 0.000235888 5 6 0.000017135 0.000041090 -0.000002443 6 6 0.000069572 -0.000070510 -0.000161248 7 1 -0.000007874 -0.000017218 -0.000009091 8 1 -0.000047528 -0.000012790 0.000024735 9 1 0.000014422 0.000009595 -0.000005484 10 1 0.000028311 -0.000004291 -0.000027520 11 6 -0.000615405 0.000140433 0.000472154 12 1 -0.000054836 0.000019083 0.000047534 13 1 -0.000065716 0.000004581 0.000051084 14 6 -0.000321266 0.000213875 0.000439824 15 1 -0.000019226 0.000021303 0.000041282 16 1 -0.000037279 0.000024364 0.000042623 17 16 0.001222303 0.000063456 -0.000892422 18 8 0.001055988 0.000155562 -0.000532130 19 8 -0.000060296 -0.000603302 -0.000165783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222303 RMS 0.000317391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083570 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.92372 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100980 0.241876 -0.608450 2 6 0 -2.312408 1.188901 -0.064741 3 6 0 -1.069522 0.857498 0.651379 4 6 0 -0.714075 -0.580786 0.769855 5 6 0 -1.623325 -1.550868 0.136169 6 6 0 -2.745594 -1.167806 -0.503250 7 1 0 -4.018632 0.489116 -1.138854 8 1 0 -2.561055 2.248399 -0.137399 9 1 0 -1.348169 -2.601765 0.223301 10 1 0 -3.422394 -1.888652 -0.960489 11 6 0 -0.298218 1.840620 1.147163 12 1 0 0.633438 1.673339 1.668907 13 1 0 -0.535373 2.890258 1.043631 14 6 0 0.388613 -1.008370 1.411099 15 1 0 0.659597 -2.050652 1.498355 16 1 0 1.065231 -0.360156 1.949030 17 16 0 2.133518 -0.138667 -0.749260 18 8 0 1.711116 1.208230 -0.780211 19 8 0 3.233894 -0.822002 -0.188485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472216 0.000000 4 C 2.876424 2.526462 1.486284 0.000000 5 C 2.439642 2.832231 2.524355 1.472872 0.000000 6 C 1.457591 2.435982 2.871279 2.468291 1.347249 7 H 1.088366 2.134155 3.469566 3.963326 3.394806 8 H 2.130621 1.090707 2.186653 3.498391 3.922832 9 H 3.442449 3.921973 3.496770 2.187499 1.089811 10 H 2.183206 3.392015 3.959226 3.469812 2.133871 11 C 3.673368 2.439345 1.344336 2.485660 3.778916 12 H 4.602317 3.452277 2.145001 2.775818 4.223479 13 H 4.040500 2.698325 2.138058 3.486407 4.661623 14 C 4.221250 3.781748 2.486925 1.345341 2.442876 15 H 4.882238 4.665917 3.487772 2.139671 2.705008 16 H 4.925491 4.226499 2.779163 2.145941 3.454359 17 S 5.250201 4.690124 3.635052 3.257602 4.110008 18 O 4.911172 4.086687 3.147127 3.388928 4.423897 19 O 6.437301 5.900891 4.695262 4.069775 4.922319 6 7 8 9 10 6 C 0.000000 7 H 2.184035 0.000000 8 H 3.440692 2.494498 0.000000 9 H 2.130003 4.305855 5.012514 0.000000 10 H 1.089378 2.457864 4.305180 2.492449 0.000000 11 C 4.214752 4.570986 2.633783 4.657328 5.301900 12 H 4.920186 5.561264 3.714595 4.928799 6.004271 13 H 4.872967 4.760443 2.431091 5.612121 5.932063 14 C 3.676058 5.307403 4.658856 2.639353 4.574178 15 H 4.047365 5.940632 5.615170 2.441436 4.768103 16 H 4.603082 6.008490 4.930284 3.718528 5.562408 17 S 4.992533 6.196357 5.302026 4.374343 5.828827 18 O 5.058114 5.785824 4.443715 4.988218 5.998008 19 O 5.997744 7.431108 6.558309 4.932791 6.785271 11 12 13 14 15 11 C 0.000000 12 H 1.080825 0.000000 13 H 1.081065 1.799438 0.000000 14 C 2.942472 2.705174 4.023442 0.000000 15 H 4.022778 3.727986 5.103657 1.080461 0.000000 16 H 2.710240 2.097622 3.734551 1.080446 1.795946 17 S 3.664334 3.373595 4.417219 2.910023 3.298470 18 O 2.855190 2.715860 3.346988 3.385878 4.113133 19 O 4.620534 4.054505 5.431976 3.269408 3.313912 16 17 18 19 16 H 0.000000 17 S 2.910510 0.000000 18 O 3.213372 1.411918 0.000000 19 O 3.079834 1.411468 2.605923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332948 0.6140452 0.5487794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6236449879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115640623579E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131106 -0.000106331 -0.000025090 2 6 -0.000364852 -0.000058968 0.000165627 3 6 -0.000379102 0.000072751 0.000266664 4 6 -0.000221588 0.000102769 0.000216904 5 6 0.000018575 0.000039290 -0.000001582 6 6 0.000063694 -0.000066081 -0.000143348 7 1 -0.000007491 -0.000016329 -0.000007931 8 1 -0.000044041 -0.000012323 0.000022150 9 1 0.000013795 0.000009443 -0.000005071 10 1 0.000026255 -0.000003840 -0.000024387 11 6 -0.000576207 0.000129186 0.000436277 12 1 -0.000052099 0.000017762 0.000044594 13 1 -0.000061235 0.000004055 0.000046474 14 6 -0.000295335 0.000201127 0.000401613 15 1 -0.000017179 0.000020189 0.000037184 16 1 -0.000035222 0.000022495 0.000039887 17 16 0.001138247 0.000057504 -0.000830754 18 8 0.000999778 0.000147614 -0.000481974 19 8 -0.000074887 -0.000560313 -0.000157237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138247 RMS 0.000295783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537536 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.19301 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.104072 0.239431 -0.609120 2 6 0 -2.320215 1.187848 -0.061094 3 6 0 -1.077744 0.859088 0.657145 4 6 0 -0.718712 -0.578505 0.774645 5 6 0 -1.622954 -1.550154 0.136083 6 6 0 -2.744239 -1.169355 -0.506329 7 1 0 -4.021233 0.484783 -1.141272 8 1 0 -2.572441 2.246628 -0.131679 9 1 0 -1.344637 -2.600340 0.221853 10 1 0 -3.417043 -1.891304 -0.967660 11 6 0 -0.310761 1.843504 1.156774 12 1 0 0.620412 1.677798 1.679870 13 1 0 -0.551229 2.892582 1.055656 14 6 0 0.382199 -1.004004 1.419981 15 1 0 0.655402 -2.045643 1.507708 16 1 0 1.056764 -0.354009 1.958281 17 16 0 2.142440 -0.137953 -0.756251 18 8 0 1.727487 1.210795 -0.788012 19 8 0 3.233380 -0.831755 -0.190649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468483 1.472306 0.000000 4 C 2.876415 2.526514 1.486399 0.000000 5 C 2.439601 2.832262 2.524520 1.472927 0.000000 6 C 1.457643 2.436070 2.871490 2.468351 1.347212 7 H 1.088379 2.134138 3.469659 3.963327 3.394753 8 H 2.130592 1.090695 2.186694 3.498444 3.922853 9 H 3.442445 3.922012 3.496906 2.187504 1.089820 10 H 2.183239 3.392060 3.959415 3.469878 2.133867 11 C 3.673421 2.439466 1.344235 2.485674 3.778965 12 H 4.602191 3.452288 2.144758 2.775534 4.223227 13 H 4.040754 2.698622 2.138019 3.486468 4.661771 14 C 4.221074 3.781645 2.486858 1.345182 2.442808 15 H 4.882229 4.665929 3.487794 2.139641 2.705137 16 H 4.925066 4.226013 2.778611 2.145625 3.454281 17 S 5.262124 4.707046 3.655320 3.274740 4.119315 18 O 4.931482 4.112521 3.175137 3.409895 4.438721 19 O 6.440951 5.910838 4.707812 4.076146 4.920043 6 7 8 9 10 6 C 0.000000 7 H 2.184042 0.000000 8 H 3.440759 2.494469 0.000000 9 H 2.129989 4.305841 5.012543 0.000000 10 H 1.089358 2.457840 4.305194 2.492497 0.000000 11 C 4.214861 4.571077 2.633974 4.657330 5.301981 12 H 4.920023 5.561205 3.714780 4.928458 6.004078 13 H 4.873235 4.760768 2.431526 5.612211 5.932306 14 C 3.675952 5.307233 4.658772 2.639273 4.574098 15 H 4.047441 5.940628 5.615171 2.441570 4.768236 16 H 4.602903 6.008065 4.929743 3.718590 5.562315 17 S 5.000588 6.207004 5.320377 4.379468 5.833248 18 O 5.073538 5.805142 4.471365 4.998251 6.010115 19 O 5.995461 7.434135 6.571718 4.925067 6.778976 11 12 13 14 15 11 C 0.000000 12 H 1.080820 0.000000 13 H 1.081024 1.799468 0.000000 14 C 2.942409 2.704875 4.023357 0.000000 15 H 4.022697 3.727583 5.103564 1.080439 0.000000 16 H 2.709538 2.096701 3.733727 1.080416 1.796033 17 S 3.688364 3.398266 4.441059 2.929928 3.313016 18 O 2.887381 2.744841 3.379359 3.404462 4.126025 19 O 4.640420 4.077291 5.454102 3.279182 3.317215 16 17 18 19 16 H 0.000000 17 S 2.931562 0.000000 18 O 3.231192 1.411494 0.000000 19 O 3.095771 1.411176 2.607022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240494 0.6107596 0.5466603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2801878787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117057899399E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122488 -0.000100744 -0.000021161 2 6 -0.000338584 -0.000057058 0.000149653 3 6 -0.000353081 0.000067580 0.000246705 4 6 -0.000205513 0.000095654 0.000200685 5 6 0.000018967 0.000037273 0.000000115 6 6 0.000058530 -0.000061964 -0.000127632 7 1 -0.000006984 -0.000015441 -0.000007034 8 1 -0.000040746 -0.000011842 0.000019802 9 1 0.000013064 0.000009224 -0.000004547 10 1 0.000024398 -0.000003407 -0.000021643 11 6 -0.000538666 0.000118328 0.000402809 12 1 -0.000049357 0.000016453 0.000041613 13 1 -0.000056970 0.000003551 0.000042264 14 6 -0.000272962 0.000188302 0.000369045 15 1 -0.000015530 0.000019065 0.000033775 16 1 -0.000033367 0.000020678 0.000037414 17 16 0.001062164 0.000053859 -0.000776175 18 8 0.000945596 0.000140011 -0.000435854 19 8 -0.000088471 -0.000519521 -0.000149835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062164 RMS 0.000275968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008070176 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.46230 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.107170 0.236945 -0.609755 2 6 0 -2.327981 1.186756 -0.057551 3 6 0 -1.085970 0.860646 0.662859 4 6 0 -0.723339 -0.576224 0.779413 5 6 0 -1.622556 -1.549437 0.136041 6 6 0 -2.742904 -1.170917 -0.509277 7 1 0 -4.023849 0.480398 -1.143632 8 1 0 -2.583743 2.244804 -0.126183 9 1 0 -1.341061 -2.598893 0.220465 10 1 0 -3.411743 -1.893970 -0.974581 11 6 0 -0.323309 1.846360 1.166291 12 1 0 0.607260 1.682255 1.690954 13 1 0 -0.567032 2.894859 1.067403 14 6 0 0.375830 -0.999633 1.428777 15 1 0 0.651312 -2.040620 1.516866 16 1 0 1.048206 -0.347904 1.967668 17 16 0 2.151347 -0.137213 -0.763295 18 8 0 1.744072 1.213449 -0.795578 19 8 0 3.232617 -0.841530 -0.192825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468561 1.472389 0.000000 4 C 2.876400 2.526556 1.486500 0.000000 5 C 2.439559 2.832288 2.524670 1.472977 0.000000 6 C 1.457691 2.436153 2.871686 2.468405 1.347179 7 H 1.088391 2.134123 3.469745 3.963321 3.394701 8 H 2.130566 1.090683 2.186733 3.498486 3.922869 9 H 3.442439 3.922046 3.497026 2.187508 1.089828 10 H 2.183269 3.392103 3.959588 3.469937 2.133864 11 C 3.673477 2.439585 1.344146 2.485682 3.779007 12 H 4.602083 3.452308 2.144540 2.775271 4.222992 13 H 4.040998 2.698903 2.137984 3.486515 4.661902 14 C 4.220903 3.781542 2.486791 1.345036 2.442744 15 H 4.882213 4.665933 3.487810 2.139616 2.705257 16 H 4.924663 4.225557 2.778098 2.145333 3.454201 17 S 5.274046 4.723912 3.675576 3.291884 4.128622 18 O 4.952033 4.138479 3.203224 3.430983 4.453721 19 O 6.444364 5.920514 4.720147 4.082306 4.917518 6 7 8 9 10 6 C 0.000000 7 H 2.184049 0.000000 8 H 3.440820 2.494441 0.000000 9 H 2.129977 4.305827 5.012566 0.000000 10 H 1.089339 2.457819 4.305208 2.492544 0.000000 11 C 4.214965 4.571170 2.634162 4.657325 5.302059 12 H 4.919878 5.561161 3.714963 4.928135 6.003903 13 H 4.873487 4.761080 2.431942 5.612284 5.932535 14 C 3.675853 5.307067 4.658685 2.639198 4.574023 15 H 4.047510 5.940615 5.615162 2.441695 4.768358 16 H 4.602730 6.007663 4.929239 3.718638 5.562221 17 S 5.008668 6.217647 5.338632 4.384583 5.837706 18 O 5.089216 5.824724 4.499085 5.008427 6.022502 19 O 5.992953 7.436923 6.584826 4.917078 6.772466 11 12 13 14 15 11 C 0.000000 12 H 1.080814 0.000000 13 H 1.080986 1.799496 0.000000 14 C 2.942340 2.704592 4.023263 0.000000 15 H 4.022611 3.727203 5.103462 1.080418 0.000000 16 H 2.708883 2.095840 3.732958 1.080390 1.796117 17 S 3.712382 3.423157 4.464806 2.949814 3.327490 18 O 2.919515 2.773979 3.411603 3.423094 4.138899 19 O 4.660102 4.100075 5.475957 3.288741 3.320239 16 17 18 19 16 H 0.000000 17 S 2.952875 0.000000 18 O 3.249243 1.411100 0.000000 19 O 3.111760 1.410902 2.608068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149390 0.6075064 0.5445435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9405369248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118378968849E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113649 -0.000095207 -0.000018476 2 6 -0.000313735 -0.000055220 0.000135039 3 6 -0.000328620 0.000062368 0.000228378 4 6 -0.000191203 0.000088412 0.000186879 5 6 0.000018496 0.000035070 0.000002428 6 6 0.000054007 -0.000058143 -0.000113849 7 1 -0.000006386 -0.000014558 -0.000006346 8 1 -0.000037640 -0.000011362 0.000017680 9 1 0.000012257 0.000008938 -0.000003939 10 1 0.000022726 -0.000002988 -0.000019238 11 6 -0.000502518 0.000107935 0.000371212 12 1 -0.000046600 0.000015172 0.000038611 13 1 -0.000052883 0.000003085 0.000038367 14 6 -0.000253805 0.000175465 0.000341434 15 1 -0.000014227 0.000017926 0.000030967 16 1 -0.000031718 0.000018920 0.000035218 17 16 0.000993220 0.000052112 -0.000727733 18 8 0.000893397 0.000132849 -0.000393041 19 8 -0.000101120 -0.000480774 -0.000143590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993220 RMS 0.000257743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693963 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.73159 # 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 -3.057765 0.272208 -0.573649 2 6 0 -2.175157 1.198072 -0.124489 3 6 0 -0.931648 0.813387 0.528706 4 6 0 -0.632348 -0.604041 0.661464 5 6 0 -1.612239 -1.553248 0.144099 6 6 0 -2.766646 -1.137226 -0.432168 7 1 0 -3.994856 0.555441 -1.047472 8 1 0 -2.372670 2.265532 -0.228772 9 1 0 -1.384331 -2.612426 0.255822 10 1 0 -3.505225 -1.847553 -0.804336 11 6 0 0.011710 1.761291 0.853743 12 1 0 0.818468 1.591766 1.558817 13 1 0 -0.093563 2.799011 0.557723 14 6 0 0.594620 -1.039242 1.109628 15 1 0 0.849681 -2.091360 1.130003 16 1 0 1.197590 -0.470680 1.810848 17 16 0 1.930320 -0.169313 -0.579512 18 8 0 1.399412 1.190598 -0.523159 19 8 0 3.206341 -0.647446 -0.148164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355716 0.000000 3 C 2.455287 1.456352 0.000000 4 C 2.859365 2.499119 1.454753 0.000000 5 C 2.436596 2.821132 2.492407 1.459057 0.000000 6 C 1.446123 2.428610 2.845240 2.456735 1.355660 7 H 1.087598 2.139201 3.454580 3.946052 3.397540 8 H 2.135798 1.090576 2.181523 3.472131 3.911569 9 H 3.436498 3.910235 3.466350 2.182575 1.089165 10 H 2.178721 3.392213 3.934578 3.456634 2.137649 11 C 3.698174 2.461004 1.376261 2.458979 3.758587 12 H 4.616690 3.456921 2.174835 2.780589 4.219109 13 H 4.056011 2.713199 2.155442 3.447001 4.628134 14 C 4.230040 3.768327 2.469656 1.376845 2.463062 15 H 4.874117 4.641526 3.460093 2.151292 2.706034 16 H 4.934142 4.231511 2.797565 2.165073 3.441678 17 S 5.007591 4.351061 3.222531 2.880326 3.871513 18 O 4.551089 3.596739 2.585062 2.958396 4.128433 19 O 6.345535 5.689201 4.440173 3.923380 4.911680 6 7 8 9 10 6 C 0.000000 7 H 2.179959 0.000000 8 H 3.431523 2.495230 0.000000 9 H 2.135495 4.306831 5.000612 0.000000 10 H 1.090216 2.464393 4.304814 2.491416 0.000000 11 C 4.215950 4.595788 2.666715 4.629886 5.304886 12 H 4.925897 5.570889 3.719247 4.921925 6.008971 13 H 4.859961 4.778112 2.469312 5.571434 5.923276 14 C 3.699304 5.315956 4.638713 2.668359 4.596233 15 H 4.053218 5.934349 5.586799 2.454896 4.771406 16 H 4.603322 6.015349 4.938994 3.697499 5.554407 17 S 4.797923 5.987652 4.956533 4.201607 5.693170 18 O 4.773163 5.456781 3.933287 4.776926 5.776234 19 O 5.999760 7.356149 6.294227 5.009852 6.849520 11 12 13 14 15 11 C 0.000000 12 H 1.084770 0.000000 13 H 1.084239 1.814231 0.000000 14 C 2.871976 2.678448 3.938323 0.000000 15 H 3.952396 3.708136 5.013277 1.082785 0.000000 16 H 2.702602 2.112093 3.732062 1.085609 1.791980 17 S 3.076120 2.984973 3.768336 2.322512 2.790069 18 O 2.036483 2.198421 2.446277 2.878518 3.715695 19 O 4.124499 3.691854 4.823454 2.925171 3.045069 16 17 18 19 16 H 0.000000 17 S 2.518241 0.000000 18 O 2.871962 1.460957 0.000000 19 O 2.811415 1.429300 2.604614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253270 0.6934911 0.5933423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6685782692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.011888 -0.002868 -0.010675 Rot= 0.999997 0.001313 -0.001243 0.001413 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392438715755E-02 A.U. after 18 cycles NFock= 17 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=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019016 -0.000261318 0.000083737 2 6 0.000489188 0.000003491 0.000215203 3 6 -0.000238642 -0.000746032 -0.000501954 4 6 -0.000456689 0.000338835 -0.000530061 5 6 0.000280860 0.000148994 0.000266572 6 6 -0.000170730 0.000287241 0.000017268 7 1 0.000005315 0.000011934 0.000018738 8 1 0.000025548 -0.000005526 0.000006916 9 1 0.000004308 0.000009112 0.000010036 10 1 0.000004673 0.000003306 0.000008897 11 6 0.002606474 -0.000550160 -0.001920090 12 1 -0.000187921 0.000056012 0.000052508 13 1 0.000154457 -0.000074502 -0.000172626 14 6 0.001707928 0.000533568 -0.001636348 15 1 0.000046184 0.000019835 -0.000086151 16 1 -0.000115398 -0.000118561 0.000046002 17 16 -0.001721053 -0.001076735 0.001859745 18 8 -0.002289309 0.001039083 0.002080416 19 8 -0.000126178 0.000381423 0.000181192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606474 RMS 0.000809398 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 = 0.000003922 at pt 41 Maximum DWI gradient std dev = 0.073207530 at pt 41 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.26921 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057629 0.271216 -0.572854 2 6 0 -2.172492 1.197594 -0.123321 3 6 0 -0.931331 0.809626 0.525496 4 6 0 -0.633482 -0.602332 0.658305 5 6 0 -1.611171 -1.552118 0.145551 6 6 0 -2.767233 -1.135799 -0.431771 7 1 0 -3.994442 0.556666 -1.045735 8 1 0 -2.370359 2.264898 -0.227660 9 1 0 -1.383868 -2.611340 0.256992 10 1 0 -3.504738 -1.847513 -0.803587 11 6 0 0.029134 1.755635 0.838077 12 1 0 0.814856 1.591077 1.568622 13 1 0 -0.075585 2.792185 0.535973 14 6 0 0.605528 -1.034702 1.096112 15 1 0 0.855487 -2.088219 1.119248 16 1 0 1.193219 -0.474698 1.817375 17 16 0 1.924884 -0.171618 -0.573992 18 8 0 1.386525 1.195106 -0.510728 19 8 0 3.205762 -0.645366 -0.147099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357838 0.000000 3 C 2.453040 1.453260 0.000000 4 C 2.855754 2.493837 1.449129 0.000000 5 C 2.435753 2.819272 2.486841 1.456326 0.000000 6 C 1.443581 2.427671 2.841052 2.454740 1.357609 7 H 1.087528 2.140360 3.451870 3.942472 3.397958 8 H 2.136883 1.090493 2.180795 3.467374 3.909638 9 H 3.435004 3.908267 3.461198 2.181799 1.089053 10 H 2.177649 3.392686 3.930556 3.454231 2.138625 11 C 3.704367 2.466344 1.383883 2.455887 3.756517 12 H 4.617802 3.455683 2.178978 2.781618 4.217868 13 H 4.059232 2.715585 2.159386 3.442231 4.624221 14 C 4.231972 3.766637 2.467606 1.383388 2.466787 15 H 4.872640 4.637802 3.455830 2.153453 2.705529 16 H 4.933487 4.229760 2.798598 2.167157 3.438085 17 S 5.002154 4.343540 3.213982 2.872160 3.863574 18 O 4.539597 3.580041 2.568037 2.945819 4.118753 19 O 6.344404 5.685304 4.436769 3.923050 4.910263 6 7 8 9 10 6 C 0.000000 7 H 2.178861 0.000000 8 H 3.429856 2.494985 0.000000 9 H 2.136660 4.306792 4.998575 0.000000 10 H 1.090273 2.465466 4.304699 2.491255 0.000000 11 C 4.218124 4.601678 2.674455 4.626522 5.307163 12 H 4.926336 5.570837 3.718368 4.920881 6.009173 13 H 4.859069 4.780877 2.475309 5.566643 5.922862 14 C 3.704074 5.317864 4.636338 2.673500 4.600413 15 H 4.054240 5.933328 5.582999 2.455983 4.771456 16 H 4.602271 6.014395 4.938284 3.693428 5.552014 17 S 4.792268 5.982588 4.950321 4.194117 5.687014 18 O 4.763724 5.445057 3.916473 4.770064 5.767820 19 O 5.999853 7.354956 6.290410 5.009296 6.848864 11 12 13 14 15 11 C 0.000000 12 H 1.085419 0.000000 13 H 1.084744 1.817115 0.000000 14 C 2.860907 2.676154 3.927178 0.000000 15 H 3.941716 3.706859 5.002544 1.083011 0.000000 16 H 2.699722 2.114820 3.731538 1.085913 1.790222 17 S 3.049936 2.988319 3.744066 2.296707 2.772008 18 O 1.993985 2.192554 2.404997 2.857260 3.703923 19 O 4.101992 3.696188 4.801102 2.908329 3.034675 16 17 18 19 16 H 0.000000 17 S 2.519092 0.000000 18 O 2.871528 1.470295 0.000000 19 O 2.817554 1.430847 2.613271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384915 0.6958795 0.5945964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9853609063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000205 -0.000078 -0.000120 Rot= 1.000000 0.000030 -0.000004 0.000025 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) = -0.464525412337E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019649 -0.000514855 0.000222350 2 6 0.001005129 -0.000076552 0.000499893 3 6 -0.000319745 -0.001529091 -0.001145610 4 6 -0.000804297 0.000663388 -0.001172961 5 6 0.000514832 0.000378721 0.000575205 6 6 -0.000318564 0.000587037 0.000060841 7 1 0.000012180 0.000030950 0.000040117 8 1 0.000060054 -0.000016150 0.000024366 9 1 0.000011934 0.000025584 0.000026076 10 1 0.000016167 0.000003565 0.000015971 11 6 0.006160421 -0.001625889 -0.004915759 12 1 -0.000297209 0.000064293 0.000184611 13 1 0.000426048 -0.000160516 -0.000502980 14 6 0.003893112 0.001432682 -0.004116576 15 1 0.000134467 0.000072602 -0.000245966 16 1 -0.000219418 -0.000200028 0.000138106 17 16 -0.004321075 -0.002408334 0.004565550 18 8 -0.005694583 0.002447986 0.005289471 19 8 -0.000239804 0.000824606 0.000457293 ------------------------------------------------------------------- Cartesian Forces: Max 0.006160421 RMS 0.001970612 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 = 0.000005271 at pt 68 Maximum DWI gradient std dev = 0.038506958 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.53836 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057622 0.269902 -0.572151 2 6 0 -2.169839 1.197159 -0.121885 3 6 0 -0.931662 0.805518 0.522252 4 6 0 -0.635263 -0.600506 0.655016 5 6 0 -1.609982 -1.550945 0.147136 6 6 0 -2.768007 -1.134219 -0.431527 7 1 0 -3.993933 0.557832 -1.044396 8 1 0 -2.368223 2.264225 -0.226672 9 1 0 -1.383358 -2.610259 0.257916 10 1 0 -3.504113 -1.847558 -0.803151 11 6 0 0.047148 1.750146 0.822499 12 1 0 0.809619 1.591579 1.579519 13 1 0 -0.059622 2.786045 0.516659 14 6 0 0.616656 -1.030111 1.083201 15 1 0 0.860326 -2.085276 1.110156 16 1 0 1.187451 -0.479489 1.825335 17 16 0 1.919883 -0.174262 -0.568826 18 8 0 1.373411 1.200703 -0.498476 19 8 0 3.205431 -0.643669 -0.146008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360406 0.000000 3 C 2.450369 1.449613 0.000000 4 C 2.851555 2.487990 1.443046 0.000000 5 C 2.434854 2.817425 2.480675 1.453050 0.000000 6 C 1.440557 2.426727 2.836271 2.452350 1.359975 7 H 1.087474 2.141749 3.448658 3.938326 3.398516 8 H 2.138212 1.090397 2.180005 3.462254 3.907708 9 H 3.433293 3.906307 3.455639 2.180927 1.088934 10 H 2.176315 3.393333 3.925940 3.451331 2.139802 11 C 3.711572 2.472385 1.393033 2.453427 3.754917 12 H 4.618665 3.453623 2.183522 2.783456 4.216830 13 H 4.062571 2.717593 2.164018 3.437911 4.620568 14 C 4.234447 3.765304 2.466067 1.391117 2.470911 15 H 4.871071 4.634026 3.451599 2.156034 2.704689 16 H 4.932561 4.227790 2.799983 2.169465 3.433657 17 S 4.997284 4.336632 3.206513 2.865004 3.855880 18 O 4.528341 3.563208 2.551748 2.934224 4.109625 19 O 6.343661 5.681791 4.434214 3.923574 4.908899 6 7 8 9 10 6 C 0.000000 7 H 2.177508 0.000000 8 H 3.428004 2.494671 0.000000 9 H 2.138055 4.306730 4.996537 0.000000 10 H 1.090325 2.466581 4.304570 2.491020 0.000000 11 C 4.221047 4.608389 2.683105 4.623661 5.310147 12 H 4.926834 5.570250 3.716646 4.920491 6.009415 13 H 4.858279 4.783370 2.480821 5.562313 5.922558 14 C 3.709606 5.320316 4.634427 2.679182 4.605136 15 H 4.055379 5.932280 5.579318 2.456835 4.771329 16 H 4.600841 6.013163 4.937764 3.688637 5.548992 17 S 4.787137 5.977905 4.944809 4.186763 5.681070 18 O 4.754754 5.433203 3.899331 4.763962 5.759771 19 O 6.000343 7.354016 6.287127 5.008754 6.848296 11 12 13 14 15 11 C 0.000000 12 H 1.086087 0.000000 13 H 1.085368 1.819890 0.000000 14 C 2.849937 2.675225 3.916806 0.000000 15 H 3.931217 3.707039 4.992826 1.083270 0.000000 16 H 2.697637 2.119553 3.732497 1.086165 1.788028 17 S 3.024280 2.994373 3.722920 2.271579 2.755651 18 O 1.950856 2.188312 2.365881 2.837413 3.694402 19 O 4.079597 3.703201 4.781489 2.891721 3.025837 16 17 18 19 16 H 0.000000 17 S 2.522227 0.000000 18 O 2.873625 1.481252 0.000000 19 O 2.825844 1.432394 2.623402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508266 0.6980976 0.5957251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2736202678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610777971974E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062932 -0.000963667 0.000376602 2 6 0.001680356 -0.000181708 0.000982179 3 6 -0.000580525 -0.002606215 -0.002016132 4 6 -0.001426169 0.001084722 -0.002071331 5 6 0.000864614 0.000709814 0.001041072 6 6 -0.000591546 0.001039312 0.000069058 7 1 0.000024854 0.000056057 0.000055693 8 1 0.000102985 -0.000032942 0.000045015 9 1 0.000025193 0.000049315 0.000039387 10 1 0.000035769 0.000000423 0.000016077 11 6 0.011142565 -0.003103574 -0.009044023 12 1 -0.000466125 0.000104611 0.000414402 13 1 0.000733205 -0.000277806 -0.000868955 14 6 0.006860586 0.002704580 -0.007315545 15 1 0.000221709 0.000136487 -0.000414016 16 1 -0.000385417 -0.000323961 0.000333550 17 16 -0.007490911 -0.004559226 0.007893948 18 8 -0.010456312 0.004922885 0.009603997 19 8 -0.000231901 0.001240894 0.000859021 ------------------------------------------------------------------- Cartesian Forces: Max 0.011142565 RMS 0.003555565 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016211647 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80756 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057723 0.268310 -0.571523 2 6 0 -2.167196 1.196791 -0.120219 3 6 0 -0.932524 0.801255 0.518942 4 6 0 -0.637547 -0.598719 0.651611 5 6 0 -1.608673 -1.549753 0.148839 6 6 0 -2.768956 -1.132514 -0.431410 7 1 0 -3.993347 0.558957 -1.043405 8 1 0 -2.366250 2.263544 -0.225792 9 1 0 -1.382835 -2.609222 0.258620 10 1 0 -3.503380 -1.847676 -0.802960 11 6 0 0.065617 1.744809 0.807023 12 1 0 0.803066 1.593087 1.590814 13 1 0 -0.045359 2.780544 0.499535 14 6 0 0.627900 -1.025533 1.070897 15 1 0 0.864487 -2.082520 1.102255 16 1 0 1.180647 -0.484882 1.834145 17 16 0 1.915243 -0.177196 -0.563967 18 8 0 1.360155 1.207215 -0.486369 19 8 0 3.205296 -0.642259 -0.144899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363374 0.000000 3 C 2.447369 1.445472 0.000000 4 C 2.846936 2.481815 1.436851 0.000000 5 C 2.433931 2.815643 2.474145 1.449251 0.000000 6 C 1.437124 2.425822 2.831097 2.449648 1.362731 7 H 1.087447 2.143346 3.445036 3.933788 3.399231 8 H 2.139772 1.090290 2.179103 3.456993 3.905830 9 H 3.431410 3.904417 3.449912 2.179912 1.088820 10 H 2.174758 3.394157 3.920913 3.447995 2.141167 11 C 3.719635 2.479023 1.403414 2.451677 3.753744 12 H 4.619137 3.450673 2.188192 2.785944 4.215830 13 H 4.066057 2.719295 2.169107 3.434128 4.617187 14 C 4.237380 3.764312 2.465103 1.399760 2.475329 15 H 4.869463 4.630273 3.447559 2.158901 2.703584 16 H 4.931360 4.225591 2.801678 2.171906 3.428486 17 S 4.992887 4.330250 3.199975 2.858680 3.848375 18 O 4.517348 3.546319 2.536105 2.923561 4.101012 19 O 6.343228 5.678590 4.432378 3.924763 4.907558 6 7 8 9 10 6 C 0.000000 7 H 2.175946 0.000000 8 H 3.426027 2.494305 0.000000 9 H 2.139659 4.306669 4.994558 0.000000 10 H 1.090360 2.467744 4.304454 2.490706 0.000000 11 C 4.224631 4.615790 2.692539 4.621292 5.313731 12 H 4.927234 5.569032 3.714046 4.920600 6.009533 13 H 4.857639 4.785679 2.485945 5.558458 5.922400 14 C 3.715777 5.323232 4.632965 2.685315 4.610286 15 H 4.056668 5.931257 5.575809 2.457558 4.771086 16 H 4.599080 6.011664 4.937374 3.683278 5.545416 17 S 4.782461 5.973543 4.939915 4.179560 5.675306 18 O 4.746252 5.421302 3.881987 4.758591 5.752092 19 O 6.001177 7.353277 6.284294 5.008265 6.847803 11 12 13 14 15 11 C 0.000000 12 H 1.086821 0.000000 13 H 1.086099 1.822298 0.000000 14 C 2.839118 2.675475 3.907167 0.000000 15 H 3.920945 3.708443 4.984023 1.083595 0.000000 16 H 2.696256 2.125966 3.734606 1.086453 1.785516 17 S 2.999140 3.002319 3.704487 2.247156 2.740556 18 O 1.907275 2.184933 2.328699 2.818943 3.686702 19 O 4.057319 3.712166 4.764203 2.875418 3.018134 16 17 18 19 16 H 0.000000 17 S 2.526904 0.000000 18 O 2.877533 1.493566 0.000000 19 O 2.835592 1.433924 2.634711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623744 0.7001676 0.5967385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5380499605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852511325672E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151804 -0.001614554 0.000546891 2 6 0.002480321 -0.000269630 0.001656877 3 6 -0.001054427 -0.003864978 -0.003122097 4 6 -0.002309586 0.001481850 -0.003216188 5 6 0.001324654 0.001103219 0.001653811 6 6 -0.000996354 0.001633899 0.000042736 7 1 0.000044294 0.000086293 0.000062495 8 1 0.000150392 -0.000053027 0.000063897 9 1 0.000040380 0.000075539 0.000046758 10 1 0.000063407 -0.000006454 0.000008714 11 6 0.017365805 -0.004867967 -0.014076877 12 1 -0.000708806 0.000194666 0.000707884 13 1 0.001038257 -0.000401239 -0.001224120 14 6 0.010464284 0.004224514 -0.010962424 15 1 0.000307052 0.000203838 -0.000583139 16 1 -0.000615624 -0.000493791 0.000602006 17 16 -0.010990838 -0.007597719 0.011623807 18 8 -0.016349060 0.008545773 0.014799770 19 8 -0.000102348 0.001619768 0.001369200 ------------------------------------------------------------------- Cartesian Forces: Max 0.017365805 RMS 0.005491122 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 = 0.000003982 at pt 69 Maximum DWI gradient std dev = 0.008372518 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07679 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057903 0.266517 -0.570938 2 6 0 -2.164581 1.196500 -0.118373 3 6 0 -0.933717 0.797072 0.515546 4 6 0 -0.640100 -0.597142 0.648109 5 6 0 -1.607276 -1.548571 0.150634 6 6 0 -2.770051 -1.130731 -0.431376 7 1 0 -3.992695 0.560065 -1.042696 8 1 0 -2.364404 2.262883 -0.225018 9 1 0 -1.382338 -2.608257 0.259140 10 1 0 -3.502563 -1.847853 -0.802947 11 6 0 0.084392 1.739543 0.791598 12 1 0 0.795476 1.595454 1.601908 13 1 0 -0.032485 2.775561 0.484273 14 6 0 0.639132 -1.021000 1.059115 15 1 0 0.868261 -2.079928 1.095050 16 1 0 1.173162 -0.490697 1.843235 17 16 0 1.910861 -0.180381 -0.559338 18 8 0 1.346804 1.214495 -0.474346 19 8 0 3.205309 -0.641039 -0.143767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366641 0.000000 3 C 2.444198 1.440980 0.000000 4 C 2.842139 2.475619 1.430950 0.000000 5 C 2.433008 2.813960 2.467566 1.445035 0.000000 6 C 1.433401 2.424989 2.825812 2.446773 1.365786 7 H 1.087457 2.145093 3.441168 3.929102 3.400089 8 H 2.141513 1.090172 2.178050 3.451857 3.904041 9 H 3.429413 3.902640 3.444310 2.178715 1.088717 10 H 2.173042 3.395133 3.915741 3.444349 2.142663 11 C 3.728314 2.486126 1.414567 2.450627 3.752901 12 H 4.619076 3.446805 2.192648 2.788922 4.214772 13 H 4.069634 2.720744 2.174307 3.430912 4.614043 14 C 4.240618 3.763588 2.464692 1.408906 2.479923 15 H 4.867862 4.626609 3.443847 2.161843 2.702322 16 H 4.929860 4.223159 2.803578 2.174299 3.422694 17 S 4.988835 4.324290 3.194122 2.852896 3.841001 18 O 4.506599 3.529428 2.520893 2.913712 4.092886 19 O 6.343025 5.675643 4.431072 3.926343 4.906247 6 7 8 9 10 6 C 0.000000 7 H 2.174250 0.000000 8 H 3.423996 2.493897 0.000000 9 H 2.141411 4.306623 4.992682 0.000000 10 H 1.090368 2.468963 4.304365 2.490301 0.000000 11 C 4.228709 4.623683 2.702590 4.619326 5.317728 12 H 4.927404 5.567095 3.710520 4.921086 6.009396 13 H 4.857139 4.787830 2.490738 5.555023 5.922359 14 C 3.722383 5.326462 4.631859 2.691782 4.615691 15 H 4.058111 5.930296 5.572496 2.458267 4.770782 16 H 4.597003 6.009891 4.937029 3.677500 5.541351 17 S 4.778125 5.969412 4.935505 4.172487 5.669654 18 O 4.738188 5.409395 3.864498 4.753909 5.744764 19 O 6.002287 7.352686 6.281805 5.007873 6.847370 11 12 13 14 15 11 C 0.000000 12 H 1.087660 0.000000 13 H 1.086942 1.824083 0.000000 14 C 2.828409 2.676733 3.898126 0.000000 15 H 3.910868 3.710881 4.975958 1.084030 0.000000 16 H 2.695428 2.133756 3.737486 1.086855 1.782807 17 S 2.974412 3.011421 3.688267 2.223358 2.726223 18 O 1.863323 2.181725 2.293102 2.801738 3.680384 19 O 4.035121 3.722443 4.748779 2.859469 3.011123 16 17 18 19 16 H 0.000000 17 S 2.532361 0.000000 18 O 2.882536 1.507005 0.000000 19 O 2.846121 1.435444 2.646948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732346 0.7021254 0.5976546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7851346146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120295667381E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269365 -0.002360906 0.000735135 2 6 0.003294036 -0.000305854 0.002438329 3 6 -0.001581318 -0.004979072 -0.004379660 4 6 -0.003213057 0.001656035 -0.004487070 5 6 0.001830201 0.001483083 0.002336108 6 6 -0.001483567 0.002272152 0.000005331 7 1 0.000068895 0.000119311 0.000061225 8 1 0.000196133 -0.000071568 0.000079128 9 1 0.000051870 0.000097654 0.000047912 10 1 0.000094912 -0.000016746 -0.000003509 11 6 0.024055502 -0.006768894 -0.019463316 12 1 -0.000991832 0.000325299 0.000980874 13 1 0.001309554 -0.000513074 -0.001525802 14 6 0.014198679 0.005784492 -0.014617254 15 1 0.000398714 0.000268926 -0.000759718 16 1 -0.000867922 -0.000682817 0.000868619 17 16 -0.014537050 -0.011180362 0.015420440 18 8 -0.022646191 0.012886260 0.020331414 19 8 0.000091805 0.001986083 0.001931813 ------------------------------------------------------------------- Cartesian Forces: Max 0.024055502 RMS 0.007558500 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 = 0.000001693 at pt 25 Maximum DWI gradient std dev = 0.005515140 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.34604 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058132 0.264615 -0.570356 2 6 0 -2.162022 1.196287 -0.116402 3 6 0 -0.935001 0.793193 0.512045 4 6 0 -0.642657 -0.595911 0.644530 5 6 0 -1.605839 -1.547428 0.152487 6 6 0 -2.771247 -1.128930 -0.431377 7 1 0 -3.991988 0.561180 -1.042189 8 1 0 -2.362653 2.262259 -0.224321 9 1 0 -1.381902 -2.607389 0.259524 10 1 0 -3.501685 -1.848079 -0.803046 11 6 0 0.103330 1.734228 0.776140 12 1 0 0.787171 1.598506 1.612254 13 1 0 -0.020662 2.770943 0.470493 14 6 0 0.650234 -1.016513 1.047714 15 1 0 0.871950 -2.077443 1.088052 16 1 0 1.165364 -0.496739 1.852066 17 16 0 1.906617 -0.183774 -0.554839 18 8 0 1.333397 1.222383 -0.462330 19 8 0 3.205416 -0.639909 -0.142611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370073 0.000000 3 C 2.441039 1.436318 0.000000 4 C 2.837424 2.469709 1.425702 0.000000 5 C 2.432110 2.812403 2.461263 1.440559 0.000000 6 C 1.429541 2.424252 2.820710 2.443887 1.369019 7 H 1.087504 2.146909 3.437243 3.924525 3.401057 8 H 2.143365 1.090045 2.176829 3.447090 3.902367 9 H 3.427368 3.901006 3.439105 2.177327 1.088632 10 H 2.171258 3.396225 3.910710 3.440559 2.144217 11 C 3.737333 2.493558 1.425982 2.450177 3.752262 12 H 4.618377 3.442059 2.196557 2.792197 4.213588 13 H 4.073238 2.722023 2.179274 3.428246 4.611100 14 C 4.243986 3.763035 2.464740 1.418108 2.484587 15 H 4.866323 4.623094 3.440553 2.164644 2.701044 16 H 4.928053 4.220509 2.805550 2.176446 3.416443 17 S 4.984979 4.318635 3.188651 2.847304 3.833694 18 O 4.496055 3.512591 2.505841 2.904501 4.085213 19 O 6.342961 5.672890 4.430057 3.928001 4.904982 6 7 8 9 10 6 C 0.000000 7 H 2.172504 0.000000 8 H 3.421986 2.493453 0.000000 9 H 2.143236 4.306603 4.990937 0.000000 10 H 1.090345 2.470246 4.304323 2.489796 0.000000 11 C 4.233080 4.631845 2.713082 4.617623 5.321925 12 H 4.927238 5.564393 3.706072 4.921820 6.008903 13 H 4.856758 4.789853 2.495286 5.551931 5.922397 14 C 3.729194 5.329825 4.630973 2.698464 4.621174 15 H 4.059708 5.929431 5.569380 2.459096 4.770487 16 H 4.594637 6.007843 4.936635 3.671457 5.536885 17 S 4.773989 5.965400 4.931428 4.165508 5.664031 18 O 4.730512 5.397513 3.846918 4.749850 5.737756 19 O 6.003585 7.352175 6.279542 5.007612 6.846974 11 12 13 14 15 11 C 0.000000 12 H 1.088644 0.000000 13 H 1.087921 1.825053 0.000000 14 C 2.817699 2.678765 3.889486 0.000000 15 H 3.900884 3.714105 4.968398 1.084601 0.000000 16 H 2.694948 2.142567 3.740741 1.087431 1.780009 17 S 2.949928 3.020922 3.673698 2.200029 2.712123 18 O 1.819026 2.178010 2.258688 2.785606 3.674979 19 O 4.012924 3.733358 4.734700 2.843880 3.004347 16 17 18 19 16 H 0.000000 17 S 2.537833 0.000000 18 O 2.887914 1.521321 0.000000 19 O 2.856754 1.436966 2.659851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835710 0.7040152 0.5984975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0228212451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166066065382E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382050 -0.003022373 0.000945889 2 6 0.003969508 -0.000281945 0.003187051 3 6 -0.001886209 -0.005606838 -0.005636727 4 6 -0.003788009 0.001473331 -0.005701659 5 6 0.002266291 0.001762067 0.002965118 6 6 -0.001954576 0.002808295 -0.000001676 7 1 0.000095293 0.000151696 0.000055924 8 1 0.000233727 -0.000083811 0.000091296 9 1 0.000054305 0.000110001 0.000045473 10 1 0.000124139 -0.000029116 -0.000015888 11 6 0.030132719 -0.008641784 -0.024488564 12 1 -0.001257309 0.000468686 0.001144387 13 1 0.001519005 -0.000601341 -0.001742496 14 6 0.017422023 0.007167166 -0.017837303 15 1 0.000503690 0.000328033 -0.000948362 16 1 -0.001083977 -0.000852735 0.001050657 17 16 -0.017862934 -0.014743746 0.018940962 18 8 -0.028370608 0.017214134 0.025473574 19 8 0.000264973 0.002380281 0.002472344 ------------------------------------------------------------------- Cartesian Forces: Max 0.030132719 RMS 0.009465109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004949 at pt 27 Maximum DWI gradient std dev = 0.004459522 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61530 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058382 0.262694 -0.569742 2 6 0 -2.159547 1.196143 -0.114354 3 6 0 -0.936155 0.789765 0.508420 4 6 0 -0.644990 -0.595097 0.640882 5 6 0 -1.604416 -1.546354 0.154366 6 6 0 -2.772501 -1.127166 -0.431369 7 1 0 -3.991230 0.562324 -1.041808 8 1 0 -2.360973 2.261687 -0.223662 9 1 0 -1.381562 -2.606630 0.259825 10 1 0 -3.500772 -1.848347 -0.803200 11 6 0 0.122299 1.728760 0.760575 12 1 0 0.778474 1.602057 1.621421 13 1 0 -0.009621 2.766568 0.457864 14 6 0 0.661125 -1.012057 1.036537 15 1 0 0.875806 -2.075002 1.080871 16 1 0 1.157572 -0.502847 1.860200 17 16 0 1.902393 -0.187337 -0.550370 18 8 0 1.319983 1.230734 -0.450258 19 8 0 3.205558 -0.638781 -0.141427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373539 0.000000 3 C 2.438050 1.431670 0.000000 4 C 2.832998 2.464306 1.421326 0.000000 5 C 2.431256 2.810990 2.455479 1.435996 0.000000 6 C 1.425688 2.423628 2.816025 2.441131 1.372307 7 H 1.087579 2.148710 3.433426 3.920254 3.402092 8 H 2.145256 1.089911 2.175455 3.442855 3.900828 9 H 3.425336 3.899532 3.434484 2.175777 1.088563 10 H 2.169494 3.397397 3.906052 3.436786 2.145763 11 C 3.746442 2.501201 1.437226 2.450178 3.751720 12 H 4.616985 3.436517 2.199668 2.795566 4.212233 13 H 4.076801 2.723206 2.183752 3.426074 4.608338 14 C 4.247336 3.762564 2.465111 1.427002 2.489252 15 H 4.864893 4.619774 3.437701 2.167147 2.699885 16 H 4.925946 4.217666 2.807462 2.178182 3.409891 17 S 4.981183 4.313175 3.183256 2.841568 3.826394 18 O 4.485695 3.495878 2.490718 2.895750 4.077978 19 O 6.342954 5.670276 4.429089 3.929457 4.903778 6 7 8 9 10 6 C 0.000000 7 H 2.170786 0.000000 8 H 3.420062 2.492977 0.000000 9 H 2.145058 4.306609 4.989340 0.000000 10 H 1.090293 2.471602 4.304345 2.489190 0.000000 11 C 4.237559 4.640073 2.723853 4.616053 5.326136 12 H 4.926665 5.560926 3.700753 4.922676 6.007996 13 H 4.856481 4.791755 2.499648 5.549117 5.922488 14 C 3.736012 5.333160 4.630182 2.705275 4.626597 15 H 4.061453 5.928683 5.566454 2.460173 4.770275 16 H 4.592008 6.005530 4.936121 3.665283 5.532110 17 S 4.769913 5.961399 4.927550 4.158575 5.658362 18 O 4.723185 5.385693 3.829315 4.746359 5.731055 19 O 6.004980 7.351673 6.277400 5.007504 6.846595 11 12 13 14 15 11 C 0.000000 12 H 1.089805 0.000000 13 H 1.089074 1.825115 0.000000 14 C 2.806878 2.681315 3.881079 0.000000 15 H 3.890882 3.717853 4.961141 1.085313 0.000000 16 H 2.694630 2.152057 3.744056 1.088198 1.777194 17 S 2.925532 3.030149 3.660312 2.176966 2.697797 18 O 1.774427 2.173238 2.225156 2.770337 3.670087 19 O 3.990657 3.744292 4.721539 2.828617 2.997414 16 17 18 19 16 H 0.000000 17 S 2.542667 0.000000 18 O 2.893077 1.536278 0.000000 19 O 2.866921 1.438498 2.673173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935609 0.7058784 0.5992915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2585823310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220894888471E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459884 -0.003449748 0.001180826 2 6 0.004400718 -0.000210578 0.003781196 3 6 -0.001769870 -0.005619564 -0.006753874 4 6 -0.003811413 0.000962256 -0.006720186 5 6 0.002539241 0.001881798 0.003436463 6 6 -0.002318149 0.003133165 0.000056643 7 1 0.000119547 0.000180193 0.000051866 8 1 0.000258916 -0.000087474 0.000102818 9 1 0.000045155 0.000110030 0.000043641 10 1 0.000145718 -0.000041462 -0.000023625 11 6 0.034688193 -0.010300662 -0.028519446 12 1 -0.001451771 0.000594135 0.001152544 13 1 0.001647052 -0.000658747 -0.001859763 14 6 0.019689533 0.008218841 -0.020342711 15 1 0.000621638 0.000377864 -0.001143650 16 1 -0.001218828 -0.000974013 0.001101661 17 16 -0.020783521 -0.017793714 0.021951078 18 8 -0.032680315 0.020841929 0.029575071 19 8 0.000338041 0.002835750 0.002929448 ------------------------------------------------------------------- Cartesian Forces: Max 0.034688193 RMS 0.010968231 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 = 0.000006890 at pt 28 Maximum DWI gradient std dev = 0.003719952 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88457 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058634 0.260825 -0.569064 2 6 0 -2.157173 1.196060 -0.112263 3 6 0 -0.937008 0.786845 0.504643 4 6 0 -0.646937 -0.594705 0.637146 5 6 0 -1.603045 -1.545372 0.156245 6 6 0 -2.773777 -1.125480 -0.431312 7 1 0 -3.990424 0.563509 -1.041481 8 1 0 -2.359350 2.261177 -0.222994 9 1 0 -1.381346 -2.605991 0.260097 10 1 0 -3.499848 -1.848651 -0.803360 11 6 0 0.141172 1.723085 0.744876 12 1 0 0.769667 1.605941 1.629126 13 1 0 0.000791 2.762373 0.446149 14 6 0 0.671781 -1.007616 1.025429 15 1 0 0.880020 -2.072550 1.073223 16 1 0 1.150028 -0.508913 1.867339 17 16 0 1.898084 -0.191054 -0.545836 18 8 0 1.306636 1.239429 -0.438107 19 8 0 3.205686 -0.637576 -0.140209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376941 0.000000 3 C 2.435332 1.427176 0.000000 4 C 2.828986 2.459526 1.417879 0.000000 5 C 2.430465 2.809734 2.450352 1.431495 0.000000 6 C 1.421956 2.423126 2.811889 2.438601 1.375553 7 H 1.087671 2.150437 3.429829 3.916396 3.403161 8 H 2.147131 1.089776 2.173974 3.439224 3.899440 9 H 3.423366 3.898224 3.430536 2.174119 1.088507 10 H 2.167822 3.398626 3.901905 3.433153 2.147250 11 C 3.755450 2.508950 1.448009 2.450484 3.751212 12 H 4.614896 3.430281 2.201844 2.798863 4.210691 13 H 4.080256 2.724329 2.187601 3.424326 4.605758 14 C 4.250570 3.762115 2.465667 1.435366 2.493892 15 H 4.863614 4.616680 3.435261 2.169282 2.698959 16 H 4.923555 4.214657 2.809208 2.179407 3.403161 17 S 4.977328 4.307805 3.177663 2.835403 3.819031 18 O 4.475534 3.479372 2.475389 2.887328 4.071194 19 O 6.342929 5.667738 4.427948 3.930499 4.902639 6 7 8 9 10 6 C 0.000000 7 H 2.169152 0.000000 8 H 3.418273 2.492469 0.000000 9 H 2.146817 4.306637 4.987904 0.000000 10 H 1.090218 2.473032 4.304445 2.488484 0.000000 11 C 4.242012 4.648201 2.734763 4.614539 5.330231 12 H 4.925653 5.556732 3.694648 4.923563 6.006659 13 H 4.856292 4.793521 2.503840 5.546553 5.922609 14 C 3.742707 5.336357 4.629398 2.712170 4.631879 15 H 4.063349 5.928070 5.563711 2.461607 4.770214 16 H 4.589139 6.002963 4.935445 3.659074 5.527104 17 S 4.765769 5.957311 4.923759 4.151639 5.652576 18 O 4.716208 5.373991 3.811784 4.743416 5.724679 19 O 6.006394 7.351116 6.275289 5.007571 6.846215 11 12 13 14 15 11 C 0.000000 12 H 1.091158 0.000000 13 H 1.090443 1.824264 0.000000 14 C 2.795887 2.684160 3.872805 0.000000 15 H 3.880793 3.721895 4.954064 1.086155 0.000000 16 H 2.694350 2.161949 3.747244 1.089145 1.774398 17 S 2.901138 3.038582 3.647806 2.153943 2.682878 18 O 1.729647 2.167053 2.192373 2.755756 3.665423 19 O 3.968292 3.754745 4.709016 2.813595 2.990032 16 17 18 19 16 H 0.000000 17 S 2.546377 0.000000 18 O 2.897638 1.551676 0.000000 19 O 2.876201 1.440048 2.686686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033585 0.7077491 0.6000567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4982773986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282088522983E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488193 -0.003583724 0.001436731 2 6 0.004565884 -0.000113177 0.004159717 3 6 -0.001205348 -0.005126286 -0.007654353 4 6 -0.003274147 0.000273774 -0.007494287 5 6 0.002618471 0.001830208 0.003701912 6 6 -0.002527452 0.003214464 0.000194547 7 1 0.000138539 0.000202510 0.000053396 8 1 0.000270424 -0.000083050 0.000116453 9 1 0.000025095 0.000098441 0.000046225 10 1 0.000156400 -0.000051610 -0.000023443 11 6 0.037215357 -0.011541663 -0.031125966 12 1 -0.001545842 0.000680366 0.001015438 13 1 0.001683441 -0.000680009 -0.001878011 14 6 0.020876178 0.008869849 -0.022046846 15 1 0.000744524 0.000414749 -0.001331478 16 1 -0.001255638 -0.001035688 0.001022610 17 16 -0.023200750 -0.020069780 0.024340413 18 8 -0.035063582 0.023336387 0.032192732 19 8 0.000266639 0.003364240 0.003274213 ------------------------------------------------------------------- Cartesian Forces: Max 0.037215357 RMS 0.011934012 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 = 0.000007636 at pt 19 Maximum DWI gradient std dev = 0.003119665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15384 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058874 0.259055 -0.568288 2 6 0 -2.154897 1.196032 -0.110145 3 6 0 -0.937440 0.784418 0.500669 4 6 0 -0.648395 -0.594698 0.633274 5 6 0 -1.601748 -1.544503 0.158109 6 6 0 -2.775054 -1.123896 -0.431169 7 1 0 -3.989574 0.564748 -1.041143 8 1 0 -2.357774 2.260734 -0.222265 9 1 0 -1.381282 -2.605482 0.260390 10 1 0 -3.498939 -1.848985 -0.803481 11 6 0 0.159820 1.717210 0.729071 12 1 0 0.760971 1.610027 1.635229 13 1 0 0.010624 2.758350 0.435200 14 6 0 0.682233 -1.003173 1.014227 15 1 0 0.884738 -2.070052 1.064900 16 1 0 1.142903 -0.514887 1.873298 17 16 0 1.893591 -0.194931 -0.541145 18 8 0 1.293461 1.248377 -0.425900 19 8 0 3.205752 -0.636222 -0.138944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380216 0.000000 3 C 2.432932 1.422927 0.000000 4 C 2.825431 2.455389 1.415307 0.000000 5 C 2.429751 2.808641 2.445920 1.427162 0.000000 6 C 1.418418 2.422750 2.808347 2.436343 1.378697 7 H 1.087769 2.152049 3.426508 3.912987 3.404241 8 H 2.148952 1.089642 2.172438 3.436192 3.898216 9 H 3.421490 3.897087 3.427267 2.172422 1.088459 10 H 2.166288 3.399896 3.898320 3.429738 2.148650 11 C 3.764219 2.516709 1.458165 2.450981 3.750718 12 H 4.612140 3.423450 2.203057 2.801971 4.208965 13 H 4.083539 2.725385 2.190781 3.422934 4.603376 14 C 4.253641 3.761652 2.466286 1.443104 2.498509 15 H 4.862522 4.613829 3.433176 2.171052 2.698349 16 H 4.920901 4.211505 2.810718 2.180087 3.396335 17 S 4.973304 4.302417 3.171631 2.828563 3.811521 18 O 4.465630 3.463179 2.459819 2.879163 4.064908 19 O 6.342822 5.665204 4.426439 3.930966 4.901558 6 7 8 9 10 6 C 0.000000 7 H 2.167636 0.000000 8 H 3.416648 2.491927 0.000000 9 H 2.148476 4.306684 4.986637 0.000000 10 H 1.090128 2.474532 4.304632 2.487686 0.000000 11 C 4.246354 4.656103 2.745676 4.613060 5.334133 12 H 4.924207 5.551870 3.687856 4.924424 6.004907 13 H 4.856175 4.795109 2.507826 5.544246 5.922745 14 C 3.749210 5.339354 4.628568 2.719147 4.636988 15 H 4.065404 5.927605 5.561150 2.463487 4.770361 16 H 4.586049 6.000158 4.934592 3.652885 5.521925 17 S 4.761440 5.953045 4.919968 4.144636 5.646600 18 O 4.709620 5.362493 3.794449 4.741042 5.718681 19 O 6.007766 7.350442 6.273126 5.007827 6.845822 11 12 13 14 15 11 C 0.000000 12 H 1.092701 0.000000 13 H 1.092059 1.822564 0.000000 14 C 2.784728 2.687128 3.864633 0.000000 15 H 3.870612 3.726067 4.947127 1.087110 0.000000 16 H 2.694061 2.172052 3.750235 1.090249 1.771636 17 S 2.876751 3.045867 3.636026 2.130686 2.667066 18 O 1.684904 2.159303 2.160366 2.741722 3.660808 19 O 3.945858 3.764343 4.696978 2.798679 2.981982 16 17 18 19 16 H 0.000000 17 S 2.548615 0.000000 18 O 2.901392 1.567347 0.000000 19 O 2.884299 1.441620 2.700169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130888 0.7096555 0.6008092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7461042396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346501394504E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466007 -0.003441637 0.001706812 2 6 0.004503690 -0.000010327 0.004315712 3 6 -0.000301390 -0.004346188 -0.008317696 4 6 -0.002309167 -0.000422412 -0.008044989 5 6 0.002526821 0.001630425 0.003762108 6 6 -0.002577425 0.003079376 0.000408842 7 1 0.000150338 0.000217373 0.000063201 8 1 0.000269135 -0.000072618 0.000134375 9 1 -0.000003012 0.000077942 0.000055755 10 1 0.000155045 -0.000057755 -0.000013578 11 6 0.037537861 -0.012161627 -0.032051174 12 1 -0.001535815 0.000718800 0.000779618 13 1 0.001625755 -0.000660789 -0.001805667 14 6 0.021077207 0.009109822 -0.022980633 15 1 0.000859838 0.000435307 -0.001495167 16 1 -0.001200945 -0.001042134 0.000843696 17 16 -0.025066234 -0.021522359 0.026065131 18 8 -0.035288868 0.024510680 0.033066139 19 8 0.000043173 0.003958122 0.003507516 ------------------------------------------------------------------- Cartesian Forces: Max 0.037537861 RMS 0.012316130 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 = 0.000007775 at pt 29 Maximum DWI gradient std dev = 0.002780074 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42310 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059091 0.257416 -0.567376 2 6 0 -2.152700 1.196052 -0.108003 3 6 0 -0.937364 0.782423 0.496426 4 6 0 -0.649293 -0.595024 0.629178 5 6 0 -1.600531 -1.543761 0.159955 6 6 0 -2.776318 -1.122425 -0.430904 7 1 0 -3.988683 0.566052 -1.040720 8 1 0 -2.356235 2.260361 -0.221413 9 1 0 -1.381397 -2.605113 0.260765 10 1 0 -3.498071 -1.849336 -0.803511 11 6 0 0.178087 1.711205 0.713246 12 1 0 0.752546 1.614219 1.639711 13 1 0 0.019852 2.754539 0.424930 14 6 0 0.692570 -0.998705 1.002739 15 1 0 0.890085 -2.067488 1.055708 16 1 0 1.136315 -0.520778 1.877968 17 16 0 1.888804 -0.199007 -0.536195 18 8 0 1.280607 1.257513 -0.413706 19 8 0 3.205708 -0.634637 -0.137611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383331 0.000000 3 C 2.430850 1.418967 0.000000 4 C 2.822326 2.451862 1.413496 0.000000 5 C 2.429125 2.807716 2.442158 1.423069 0.000000 6 C 1.415114 2.422499 2.805377 2.434370 1.381706 7 H 1.087866 2.153530 3.423475 3.910011 3.405320 8 H 2.150695 1.089515 2.170896 3.433713 3.897163 9 H 3.419729 3.896121 3.424632 2.170751 1.088416 10 H 2.164918 3.401197 3.895281 3.426577 2.149953 11 C 3.772641 2.524362 1.467610 2.451595 3.750256 12 H 4.608766 3.416112 2.203356 2.804832 4.207076 13 H 4.086586 2.726331 2.193311 3.421848 4.601222 14 C 4.256532 3.761153 2.466872 1.450207 2.503135 15 H 4.861643 4.611232 3.431379 2.172501 2.698117 16 H 4.918000 4.208231 2.811963 2.180226 3.389453 17 S 4.968999 4.296893 3.164923 2.820790 3.803741 18 O 4.456096 3.447439 2.444064 2.871239 4.059210 19 O 6.342567 5.662582 4.424377 3.930721 4.900509 6 7 8 9 10 6 C 0.000000 7 H 2.166255 0.000000 8 H 3.415202 2.491352 0.000000 9 H 2.150017 4.306749 4.985544 0.000000 10 H 1.090029 2.476100 4.304909 2.486803 0.000000 11 C 4.250535 4.663662 2.756438 4.611652 5.337803 12 H 4.922351 5.546405 3.680461 4.925238 6.002773 13 H 4.856117 4.796453 2.511525 5.542231 5.922881 14 C 3.755505 5.342127 4.627664 2.726245 4.641937 15 H 4.067637 5.927303 5.558769 2.465889 4.770765 16 H 4.582746 5.997128 4.933563 3.646734 5.516604 17 S 4.756800 5.948505 4.916089 4.137476 5.640342 18 O 4.703514 5.351325 3.777473 4.739310 5.713162 19 O 6.009042 7.349593 6.270825 5.008295 6.845405 11 12 13 14 15 11 C 0.000000 12 H 1.094416 0.000000 13 H 1.093943 1.820127 0.000000 14 C 2.773465 2.690112 3.856586 0.000000 15 H 3.860407 3.730273 4.940357 1.088170 0.000000 16 H 2.693794 2.182260 3.753067 1.091490 1.768912 17 S 2.852466 3.051793 3.624938 2.106848 2.650059 18 O 1.640551 2.150026 2.129296 2.728117 3.656134 19 O 3.923445 3.772828 4.685365 2.783668 2.973076 16 17 18 19 16 H 0.000000 17 S 2.549109 0.000000 18 O 2.904291 1.583148 0.000000 19 O 2.891005 1.443218 2.713387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228544 0.7116242 0.6015624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0049320753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410898443975E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399500 -0.003078566 0.001982654 2 6 0.004272013 0.000081162 0.004268843 3 6 0.000776360 -0.003490865 -0.008749146 4 6 -0.001089982 -0.001002105 -0.008420722 5 6 0.002311206 0.001321522 0.003641172 6 6 -0.002484922 0.002780658 0.000688436 7 1 0.000153885 0.000224162 0.000082710 8 1 0.000256772 -0.000058549 0.000158018 9 1 -0.000035365 0.000051839 0.000073539 10 1 0.000141714 -0.000058656 0.000006988 11 6 0.035652949 -0.011979586 -0.031141846 12 1 -0.001435356 0.000710442 0.000503798 13 1 0.001477403 -0.000598650 -0.001653714 14 6 0.020462697 0.008954643 -0.023207854 15 1 0.000954122 0.000436281 -0.001619564 16 1 -0.001073266 -0.001005464 0.000603527 17 16 -0.026342056 -0.022217186 0.027087952 18 8 -0.033283308 0.024329538 0.032047002 19 8 -0.000315364 0.004599380 0.003648207 ------------------------------------------------------------------- Cartesian Forces: Max 0.035652949 RMS 0.012115148 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= -0.0010993196 Current lowest Hessian eigenvalue = 0.0002122773 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007736 at pt 29 Maximum DWI gradient std dev = 0.002569830 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.69235 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059274 0.255929 -0.566273 2 6 0 -2.150549 1.196115 -0.105826 3 6 0 -0.936704 0.780773 0.491801 4 6 0 -0.649559 -0.595633 0.624713 5 6 0 -1.599388 -1.543163 0.161791 6 6 0 -2.777565 -1.121068 -0.430463 7 1 0 -3.987755 0.567441 -1.040123 8 1 0 -2.354720 2.260061 -0.220349 9 1 0 -1.381720 -2.604895 0.261298 10 1 0 -3.497275 -1.849691 -0.803376 11 6 0 0.195760 1.705214 0.697570 12 1 0 0.744480 1.618462 1.642652 13 1 0 0.028374 2.751027 0.415307 14 6 0 0.702934 -0.994184 0.990714 15 1 0 0.896196 -2.064849 1.045419 16 1 0 1.130344 -0.526653 1.881268 17 16 0 1.883581 -0.203362 -0.530864 18 8 0 1.268306 1.266791 -0.401659 19 8 0 3.205500 -0.632713 -0.136168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386268 0.000000 3 C 2.429050 1.415305 0.000000 4 C 2.819633 2.448881 1.412307 0.000000 5 C 2.428596 2.806963 2.439002 1.419254 0.000000 6 C 1.412064 2.422370 2.802916 2.432671 1.384569 7 H 1.087957 2.154870 3.420704 3.907425 3.406397 8 H 2.152348 1.089395 2.169383 3.431718 3.896289 9 H 3.418096 3.895325 3.422560 2.169162 1.088374 10 H 2.163724 3.402525 3.892730 3.423679 2.151158 11 C 3.780604 2.531757 1.476282 2.452299 3.749876 12 H 4.604822 3.408335 2.202852 2.807447 4.205060 13 H 4.089325 2.727093 2.195252 3.421049 4.599342 14 C 4.259249 3.760609 2.467347 1.456722 2.507823 15 H 4.860998 4.608894 3.429807 2.173694 2.698313 16 H 4.914854 4.204846 2.812946 2.179850 3.382503 17 S 4.964273 4.291083 3.157273 2.811766 3.795512 18 O 4.447121 3.432358 2.428282 2.863611 4.054255 19 O 6.342087 5.659752 4.421554 3.929605 4.899454 6 7 8 9 10 6 C 0.000000 7 H 2.165019 0.000000 8 H 3.413939 2.490742 0.000000 9 H 2.151432 4.306835 4.984627 0.000000 10 H 1.089925 2.477730 4.305277 2.485847 0.000000 11 C 4.254526 4.670750 2.766835 4.610404 5.341226 12 H 4.920125 5.540395 3.672528 4.926014 6.000301 13 H 4.856104 4.797459 2.514805 5.540577 5.923005 14 C 3.761611 5.344674 4.626665 2.733536 4.646763 15 H 4.070070 5.927175 5.556569 2.468886 4.771469 16 H 4.579212 5.993872 4.932367 3.640585 5.511134 17 S 4.751689 5.943573 4.912033 4.130021 5.633672 18 O 4.698061 5.340683 3.761087 4.738365 5.708292 19 O 6.010172 7.348497 6.268275 5.008999 6.844954 11 12 13 14 15 11 C 0.000000 12 H 1.096266 0.000000 13 H 1.096091 1.817109 0.000000 14 C 2.762230 2.693078 3.848731 0.000000 15 H 3.850322 3.734498 4.933844 1.089341 0.000000 16 H 2.693663 2.192566 3.755871 1.092864 1.766214 17 S 2.828507 3.056266 3.614616 2.081952 2.631488 18 O 1.597145 2.139456 2.099481 2.714840 3.651345 19 O 3.901225 3.780027 4.674179 2.768278 2.963114 16 17 18 19 16 H 0.000000 17 S 2.547599 0.000000 18 O 2.906412 1.598939 0.000000 19 O 2.896130 1.444852 2.726045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327421 0.7136847 0.6023283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2765396764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472134339986E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297975 -0.002558495 0.002254384 2 6 0.003920770 0.000148025 0.004043271 3 6 0.001859605 -0.002710343 -0.008953554 4 6 0.000226753 -0.001400825 -0.008668118 5 6 0.002022386 0.000944741 0.003366707 6 6 -0.002273419 0.002373064 0.001020942 7 1 0.000148323 0.000222430 0.000112708 8 1 0.000234982 -0.000042878 0.000188191 9 1 -0.000067992 0.000023307 0.000099920 10 1 0.000116873 -0.000053555 0.000039375 11 6 0.031646790 -0.010861605 -0.028323347 12 1 -0.001266844 0.000661845 0.000243414 13 1 0.001246488 -0.000493640 -0.001433618 14 6 0.019183403 0.008420905 -0.022770180 15 1 0.001014082 0.000414444 -0.001691698 16 1 -0.000894485 -0.000939820 0.000338135 17 16 -0.026972975 -0.022252585 0.027338375 18 8 -0.029068545 0.022839370 0.029071650 19 8 -0.000778219 0.005265615 0.003723445 ------------------------------------------------------------------- Cartesian Forces: Max 0.031646790 RMS 0.011359319 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 = 0.000007639 at pt 29 Maximum DWI gradient std dev = 0.002595563 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.96158 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059409 0.254614 -0.564896 2 6 0 -2.148397 1.196213 -0.103591 3 6 0 -0.935370 0.779363 0.486622 4 6 0 -0.649087 -0.596489 0.619646 5 6 0 -1.598299 -1.542728 0.163629 6 6 0 -2.778797 -1.119820 -0.429768 7 1 0 -3.986800 0.568939 -1.039216 8 1 0 -2.353217 2.259834 -0.218935 9 1 0 -1.382291 -2.604851 0.262100 10 1 0 -3.496601 -1.850026 -0.802955 11 6 0 0.212488 1.699490 0.682344 12 1 0 0.736803 1.622736 1.644227 13 1 0 0.035993 2.747967 0.406361 14 6 0 0.713523 -0.989584 0.977814 15 1 0 0.903233 -2.062149 1.033711 16 1 0 1.125061 -0.532662 1.883095 17 16 0 1.877724 -0.208138 -0.524987 18 8 0 1.256937 1.276176 -0.389991 19 8 0 3.205053 -0.630286 -0.134542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389012 0.000000 3 C 2.427467 1.411931 0.000000 4 C 2.817298 2.446381 1.411603 0.000000 5 C 2.428174 2.806387 2.436371 1.415741 0.000000 6 C 1.409281 2.422356 2.800873 2.431216 1.387280 7 H 1.088041 2.156060 3.418141 3.905173 3.407479 8 H 2.153904 1.089287 2.167924 3.430140 3.895604 9 H 3.416604 3.894706 3.420972 2.167705 1.088330 10 H 2.162711 3.403870 3.890578 3.421035 2.152270 11 C 3.787953 2.538652 1.484089 2.453113 3.749665 12 H 4.600349 3.400172 2.201702 2.809879 4.202980 13 H 4.091658 2.727554 2.196677 3.420557 4.597813 14 C 4.261807 3.760017 2.467648 1.462707 2.512645 15 H 4.860604 4.606823 3.428404 2.174697 2.698982 16 H 4.911441 4.201363 2.813702 2.178985 3.375424 17 S 4.958933 4.284790 3.148334 2.801031 3.786562 18 O 4.439034 3.418291 2.412775 2.856426 4.050319 19 O 6.341273 5.656543 4.417698 3.927383 4.898330 6 7 8 9 10 6 C 0.000000 7 H 2.163933 0.000000 8 H 3.412863 2.490096 0.000000 9 H 2.152725 4.306952 4.983899 0.000000 10 H 1.089821 2.479417 4.305735 2.484835 0.000000 11 C 4.258297 4.677172 2.776532 4.609477 5.344391 12 H 4.917573 5.533876 3.664081 4.926797 5.997540 13 H 4.856123 4.797991 2.517458 5.539404 5.923107 14 C 3.767565 5.347003 4.625561 2.741126 4.651520 15 H 4.072726 5.927232 5.554559 2.472555 4.772512 16 H 4.575391 5.990371 4.931022 3.634337 5.505458 17 S 4.745884 5.938091 4.907689 4.122067 5.626404 18 O 4.693563 5.330897 3.745672 4.738472 5.704366 19 O 6.011095 7.347062 6.265323 5.009986 6.844465 11 12 13 14 15 11 C 0.000000 12 H 1.098188 0.000000 13 H 1.098463 1.813723 0.000000 14 C 2.751265 2.696084 3.841209 0.000000 15 H 3.840640 3.738825 4.927767 1.090647 0.000000 16 H 2.693899 2.203076 3.758901 1.094383 1.763517 17 S 2.805299 3.059296 3.605265 2.055343 2.610849 18 O 1.555626 2.128071 2.071484 2.701825 3.646429 19 O 3.879511 3.785814 4.663487 2.752118 2.951851 16 17 18 19 16 H 0.000000 17 S 2.543752 0.000000 18 O 2.907955 1.614555 0.000000 19 O 2.899441 1.446533 2.737701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428195 0.7158749 0.6031184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5613411707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527316186120E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173863 -0.001943912 0.002508916 2 6 0.003481871 0.000180270 0.003656890 3 6 0.002799760 -0.002085738 -0.008919712 4 6 0.001511253 -0.001600499 -0.008816849 5 6 0.001707161 0.000538266 0.002959060 6 6 -0.001966083 0.001904593 0.001394856 7 1 0.000132404 0.000211443 0.000153761 8 1 0.000204798 -0.000027208 0.000224899 9 1 -0.000096886 -0.000004813 0.000134224 10 1 0.000080836 -0.000042220 0.000085426 11 6 0.025730800 -0.008763950 -0.023660605 12 1 -0.001055806 0.000582582 0.000043072 13 1 0.000947414 -0.000351086 -0.001158077 14 6 0.017330402 0.007508309 -0.021654036 15 1 0.001025816 0.000365849 -0.001698945 16 1 -0.000686648 -0.000858886 0.000078417 17 16 -0.026863243 -0.021704598 0.026683736 18 8 -0.022804430 0.020161004 0.024221279 19 8 -0.001305557 0.005930593 0.003763689 ------------------------------------------------------------------- Cartesian Forces: Max 0.026863243 RMS 0.010116841 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002957920 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 3.23072 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059482 0.253499 -0.563108 2 6 0 -2.146189 1.196336 -0.101274 3 6 0 -0.933231 0.778077 0.480632 4 6 0 -0.647691 -0.597575 0.613605 5 6 0 -1.597229 -1.542493 0.165471 6 6 0 -2.780013 -1.118680 -0.428682 7 1 0 -3.985856 0.570575 -1.037764 8 1 0 -2.351722 2.259688 -0.216947 9 1 0 -1.383169 -2.605017 0.263352 10 1 0 -3.496145 -1.850303 -0.802014 11 6 0 0.227648 1.694473 0.668117 12 1 0 0.729499 1.627061 1.644710 13 1 0 0.042347 2.745614 0.398235 14 6 0 0.724553 -0.984919 0.963616 15 1 0 0.911371 -2.059467 1.020154 16 1 0 1.120566 -0.539062 1.883269 17 16 0 1.870955 -0.213556 -0.518363 18 8 0 1.247179 1.285611 -0.379122 19 8 0 3.204250 -0.627092 -0.132606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391523 0.000000 3 C 2.426008 1.408837 0.000000 4 C 2.815265 2.444313 1.411253 0.000000 5 C 2.427880 2.806011 2.434187 1.412557 0.000000 6 C 1.406787 2.422443 2.799133 2.429961 1.389825 7 H 1.088119 2.157073 3.415714 3.903196 3.408573 8 H 2.155352 1.089193 2.166542 3.428920 3.895136 9 H 3.415286 3.894283 3.419792 2.166432 1.088282 10 H 2.161882 3.405206 3.888713 3.418624 2.153290 11 C 3.794410 2.544642 1.490829 2.454114 3.749771 12 H 4.595379 3.391690 2.200119 2.812265 4.200938 13 H 4.093429 2.727537 2.197668 3.420446 4.596766 14 C 4.264210 3.759391 2.467727 1.468195 2.517656 15 H 4.860474 4.605055 3.427142 2.175565 2.700151 16 H 4.907720 4.197822 2.814309 2.177660 3.368102 17 S 4.952711 4.277757 3.137641 2.787902 3.776507 18 O 4.432430 3.405894 2.398115 2.849987 4.047890 19 O 6.339961 5.652704 4.412404 3.923665 4.897041 6 7 8 9 10 6 C 0.000000 7 H 2.163012 0.000000 8 H 3.411984 2.489425 0.000000 9 H 2.153899 4.307118 4.983386 0.000000 10 H 1.089722 2.481137 4.306277 2.483801 0.000000 11 C 4.261787 4.682605 2.784952 4.609141 5.347275 12 H 4.914745 5.526880 3.655121 4.927677 5.994546 13 H 4.856159 4.797844 2.519155 5.538911 5.923172 14 C 3.773376 5.349115 4.624356 2.749104 4.656246 15 H 4.075600 5.927476 5.552774 2.476950 4.773912 16 H 4.571170 5.986592 4.929574 3.627808 5.499465 17 S 4.739071 5.931852 4.902937 4.113330 5.618287 18 O 4.690559 5.322569 3.731919 4.740094 5.701922 19 O 6.011715 7.345158 6.261744 5.011325 6.843949 11 12 13 14 15 11 C 0.000000 12 H 1.100060 0.000000 13 H 1.100940 1.810259 0.000000 14 C 2.741054 2.699325 3.834311 0.000000 15 H 3.831903 3.743480 4.922478 1.092132 0.000000 16 H 2.694917 2.214031 3.762577 1.096073 1.760785 17 S 2.783662 3.060993 3.597311 2.026204 2.587513 18 O 1.517670 2.116713 2.046341 2.689125 3.641468 19 O 3.858884 3.790046 4.653447 2.734711 2.939022 16 17 18 19 16 H 0.000000 17 S 2.537100 0.000000 18 O 2.909274 1.629720 0.000000 19 O 2.900558 1.448274 2.747604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530919 0.7182417 0.6039428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8568107074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574147179011E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046692 -0.001300838 0.002726151 2 6 0.002972682 0.000172341 0.003122063 3 6 0.003472606 -0.001635624 -0.008615308 4 6 0.002639256 -0.001612316 -0.008867681 5 6 0.001410002 0.000139023 0.002428955 6 6 -0.001588742 0.001418192 0.001795996 7 1 0.000104089 0.000189860 0.000206095 8 1 0.000166612 -0.000012894 0.000266317 9 1 -0.000117611 -0.000029748 0.000173808 10 1 0.000033761 -0.000025244 0.000147848 11 6 0.018436893 -0.005834265 -0.017554030 12 1 -0.000828851 0.000484839 -0.000069084 13 1 0.000607395 -0.000185973 -0.000846998 14 6 0.014929322 0.006190032 -0.019771272 15 1 0.000973187 0.000285169 -0.001626467 16 1 -0.000473091 -0.000775314 -0.000145901 17 16 -0.025856285 -0.020587786 0.024905732 18 8 -0.014990340 0.016562256 0.017922717 19 8 -0.001844192 0.006558289 0.003801061 ------------------------------------------------------------------- Cartesian Forces: Max 0.025856285 RMS 0.008538253 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 = 0.000006466 at pt 29 Maximum DWI gradient std dev = 0.003686250 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 3.49965 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059474 0.252638 -0.560710 2 6 0 -2.143889 1.196468 -0.098892 3 6 0 -0.930119 0.776800 0.473526 4 6 0 -0.645091 -0.598878 0.606055 5 6 0 -1.596122 -1.542526 0.167272 6 6 0 -2.781196 -1.117662 -0.426975 7 1 0 -3.985037 0.572341 -1.035355 8 1 0 -2.350279 2.259637 -0.214035 9 1 0 -1.384412 -2.605452 0.265323 10 1 0 -3.496107 -1.850454 -0.800100 11 6 0 0.240180 1.690892 0.655826 12 1 0 0.722546 1.631471 1.644505 13 1 0 0.046828 2.744368 0.391270 14 6 0 0.736081 -0.980392 0.947812 15 1 0 0.920611 -2.057074 1.004381 16 1 0 1.117022 -0.546252 1.881562 17 16 0 1.862969 -0.219886 -0.510856 18 8 0 1.240194 1.294951 -0.369759 19 8 0 3.202919 -0.622714 -0.130146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393696 0.000000 3 C 2.424571 1.406066 0.000000 4 C 2.813480 2.442665 1.411133 0.000000 5 C 2.427750 2.805883 2.432411 1.409773 0.000000 6 C 1.404651 2.422601 2.797566 2.428833 1.392135 7 H 1.088193 2.157852 3.413364 3.901438 3.409676 8 H 2.156661 1.089120 2.165271 3.428020 3.894944 9 H 3.414211 3.894104 3.418971 2.165417 1.088231 10 H 2.161238 3.406453 3.887015 3.416431 2.154199 11 C 3.799507 2.549085 1.496127 2.455449 3.750424 12 H 4.589971 3.383062 2.198398 2.814830 4.199130 13 H 4.094399 2.726810 2.198298 3.420846 4.596403 14 C 4.266409 3.758794 2.467568 1.473088 2.522778 15 H 4.860593 4.603684 3.426055 2.176332 2.701751 16 H 4.903676 4.194378 2.814928 2.175943 3.360431 17 S 4.945322 4.269740 3.124697 2.771551 3.764909 18 O 4.428321 3.396334 2.385344 2.844838 4.047760 19 O 6.337918 5.647898 4.405118 3.917875 4.895437 6 7 8 9 10 6 C 0.000000 7 H 2.162283 0.000000 8 H 3.411331 2.488768 0.000000 9 H 2.154948 4.307363 4.983148 0.000000 10 H 1.089635 2.482808 4.306883 2.482821 0.000000 11 C 4.264873 4.686545 2.791166 4.609812 5.349831 12 H 4.911717 5.519488 3.645685 4.928786 5.991404 13 H 4.856184 4.796759 2.519421 5.539394 5.923187 14 C 3.778905 5.350971 4.623126 2.757373 4.660860 15 H 4.078560 5.927878 5.551329 2.481947 4.775588 16 H 4.566394 5.982530 4.928155 3.620733 5.493015 17 S 4.730888 5.924685 4.897713 4.103518 5.609109 18 O 4.689942 5.316787 3.721071 4.743946 5.701869 19 O 6.011881 7.342634 6.257235 5.013108 6.843474 11 12 13 14 15 11 C 0.000000 12 H 1.101678 0.000000 13 H 1.103262 1.807135 0.000000 14 C 2.732569 2.703218 3.828661 0.000000 15 H 3.825144 3.748913 4.918663 1.093844 0.000000 16 H 2.697424 2.225822 3.767555 1.097944 1.758012 17 S 2.765079 3.061645 3.591518 1.993981 2.561102 18 O 1.486143 2.106767 2.025857 2.677183 3.636821 19 O 3.840358 3.792490 4.644354 2.715735 2.924632 16 17 18 19 16 H 0.000000 17 S 2.527175 0.000000 18 O 2.910953 1.643925 0.000000 19 O 2.898927 1.450061 2.754477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633523 0.7208211 0.6047997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1529936965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611594533962E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049681 -0.000715183 0.002875391 2 6 0.002416044 0.000127808 0.002464108 3 6 0.003787460 -0.001320126 -0.008005867 4 6 0.003449825 -0.001467527 -0.008772140 5 6 0.001176374 -0.000209492 0.001786872 6 6 -0.001185254 0.000959780 0.002194773 7 1 0.000061242 0.000156324 0.000268085 8 1 0.000121354 -0.000001589 0.000305818 9 1 -0.000124803 -0.000048278 0.000211122 10 1 -0.000023181 -0.000005187 0.000228407 11 6 0.010974258 -0.002596777 -0.011084137 12 1 -0.000614721 0.000385235 -0.000092076 13 1 0.000279454 -0.000029391 -0.000540389 14 6 0.011987197 0.004434115 -0.016987648 15 1 0.000839584 0.000167696 -0.001458677 16 1 -0.000283924 -0.000700840 -0.000299594 17 16 -0.023753901 -0.018836366 0.021735963 18 8 -0.006843056 0.012608976 0.011304779 19 8 -0.002313634 0.007090820 0.003865209 ------------------------------------------------------------------- Cartesian Forces: Max 0.023753901 RMS 0.006890207 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 = 0.000004933 at pt 33 Maximum DWI gradient std dev = 0.004422754 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26848 NET REACTION COORDINATE UP TO THIS POINT = 3.76814 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059400 0.252087 -0.557488 2 6 0 -2.141527 1.196579 -0.096571 3 6 0 -0.925938 0.775466 0.465149 4 6 0 -0.641083 -0.600349 0.596510 5 6 0 -1.594899 -1.542906 0.168844 6 6 0 -2.782309 -1.116811 -0.424348 7 1 0 -3.984629 0.574116 -1.031376 8 1 0 -2.349031 2.259690 -0.209832 9 1 0 -1.386002 -2.606207 0.268269 10 1 0 -3.496848 -1.850394 -0.796450 11 6 0 0.248895 1.689589 0.646521 12 1 0 0.715972 1.635994 1.644102 13 1 0 0.048803 2.744636 0.385882 14 6 0 0.747540 -0.976681 0.930891 15 1 0 0.930244 -2.055661 0.986782 16 1 0 1.114527 -0.554707 1.878017 17 16 0 1.853723 -0.227225 -0.502744 18 8 0 1.237411 1.303911 -0.362659 19 8 0 3.200877 -0.616660 -0.126883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395350 0.000000 3 C 2.423092 1.403753 0.000000 4 C 2.811871 2.441443 1.411122 0.000000 5 C 2.427822 2.806070 2.431081 1.407507 0.000000 6 C 1.402992 2.422770 2.796075 2.427701 1.394051 7 H 1.088265 2.158320 3.411117 3.899830 3.410735 8 H 2.157767 1.089077 2.164189 3.427403 3.895105 9 H 3.413500 3.894241 3.418499 2.164743 1.088179 10 H 2.160761 3.407458 3.885403 3.414432 2.154937 11 C 3.802745 2.551345 1.499582 2.457311 3.751903 12 H 4.584281 3.374660 2.196886 2.817850 4.197847 13 H 4.094347 2.725213 2.198644 3.421876 4.596943 14 C 4.268247 3.758383 2.467278 1.477061 2.527518 15 H 4.860836 4.602879 3.425316 2.176996 2.703384 16 H 4.899415 4.191407 2.815857 2.174054 3.352432 17 S 4.936752 4.260777 3.109456 2.751661 3.751672 18 O 4.427966 3.391098 2.375837 2.841647 4.050784 19 O 6.334920 5.641812 4.395352 3.909504 4.893348 6 7 8 9 10 6 C 0.000000 7 H 2.161779 0.000000 8 H 3.410939 2.488227 0.000000 9 H 2.155851 4.307713 4.983268 0.000000 10 H 1.089573 2.484224 4.307481 2.482046 0.000000 11 C 4.267416 4.688533 2.794203 4.611922 5.352031 12 H 4.908604 5.511934 3.635975 4.930262 5.988243 13 H 4.856176 4.794617 2.517867 5.541121 5.923162 14 C 3.783668 5.352465 4.622131 2.765217 4.664966 15 H 4.081149 5.928293 5.550475 2.486837 4.777154 16 H 4.560941 5.978311 4.927086 3.612837 5.486015 17 S 4.721261 5.916752 4.892206 4.092657 5.599068 18 O 4.692745 5.315025 3.714759 4.750726 5.705351 19 O 6.011419 7.339451 6.251539 5.015366 6.843241 11 12 13 14 15 11 C 0.000000 12 H 1.102816 0.000000 13 H 1.105032 1.804805 0.000000 14 C 2.727362 2.708456 3.825372 0.000000 15 H 3.821898 3.755835 4.917405 1.095765 0.000000 16 H 2.702363 2.238913 3.774639 1.099904 1.755312 17 S 2.751446 3.061863 3.588781 1.959754 2.532722 18 O 1.464362 2.099826 2.012161 2.667273 3.633465 19 O 3.825067 3.792834 4.636466 2.695805 2.909767 16 17 18 19 16 H 0.000000 17 S 2.514294 0.000000 18 O 2.913793 1.656454 0.000000 19 O 2.894186 1.451811 2.756698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729476 0.7235748 0.6056543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4277185787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640476244059E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068080 -0.000294467 0.002926009 2 6 0.001876923 0.000066915 0.001759865 3 6 0.003730214 -0.001055109 -0.007129993 4 6 0.003738874 -0.001223158 -0.008412115 5 6 0.001035470 -0.000456371 0.001071645 6 6 -0.000841769 0.000579844 0.002526551 7 1 0.000005688 0.000112843 0.000332982 8 1 0.000074126 0.000004310 0.000328165 9 1 -0.000113702 -0.000056943 0.000229850 10 1 -0.000084600 0.000012155 0.000321078 11 6 0.005214120 0.000006821 -0.005997192 12 1 -0.000442915 0.000304103 -0.000063931 13 1 0.000042099 0.000077287 -0.000305477 14 6 0.008653203 0.002318501 -0.013327686 15 1 0.000624479 0.000020941 -0.001197116 16 1 -0.000156907 -0.000643021 -0.000345583 17 16 -0.020499837 -0.016381922 0.017139645 18 8 -0.000320167 0.009159131 0.006182311 19 8 -0.002603378 0.007448140 0.003960992 ------------------------------------------------------------------- Cartesian Forces: Max 0.020499837 RMS 0.005435420 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 = 0.000003003 at pt 33 Maximum DWI gradient std dev = 0.004160818 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26808 NET REACTION COORDINATE UP TO THIS POINT = 4.03621 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059359 0.251815 -0.553310 2 6 0 -2.139171 1.196646 -0.094537 3 6 0 -0.920805 0.774127 0.455644 4 6 0 -0.635905 -0.601885 0.584951 5 6 0 -1.593480 -1.543671 0.169846 6 6 0 -2.783377 -1.116179 -0.420571 7 1 0 -3.985082 0.575649 -1.025161 8 1 0 -2.348164 2.259818 -0.204301 9 1 0 -1.387723 -2.607266 0.272092 10 1 0 -3.498829 -1.850095 -0.790175 11 6 0 0.253874 1.690716 0.640123 12 1 0 0.709731 1.640725 1.643774 13 1 0 0.048460 2.746386 0.381836 14 6 0 0.757579 -0.974972 0.914579 15 1 0 0.938568 -2.056304 0.968983 16 1 0 1.112669 -0.564869 1.873502 17 16 0 1.843726 -0.235247 -0.494963 18 8 0 1.239352 1.312340 -0.357643 19 8 0 3.198068 -0.608553 -0.122552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396397 0.000000 3 C 2.421614 1.402013 0.000000 4 C 2.810262 2.440539 1.411133 0.000000 5 C 2.428070 2.806603 2.430300 1.405782 0.000000 6 C 1.401853 2.422903 2.794671 2.426358 1.395420 7 H 1.088336 2.158491 3.409102 3.898209 3.411645 8 H 2.158630 1.089064 2.163367 3.426965 3.895647 9 H 3.413210 3.894720 3.418410 2.164409 1.088129 10 H 2.160385 3.408110 3.883917 3.412526 2.155433 11 C 3.804239 2.551568 1.501346 2.459831 3.754349 12 H 4.578460 3.366776 2.195744 2.821549 4.197335 13 H 4.093401 2.722932 2.198801 3.423526 4.598423 14 C 4.269510 3.758378 2.467172 1.479745 2.530913 15 H 4.860885 4.602743 3.425219 2.177563 2.704196 16 H 4.895121 4.189341 2.817489 2.172382 3.344210 17 S 4.927563 4.251368 3.092753 2.729323 3.737422 18 O 4.431921 3.390727 2.370103 2.840656 4.057090 19 O 6.330971 5.634329 4.383062 3.898712 4.890692 6 7 8 9 10 6 C 0.000000 7 H 2.161459 0.000000 8 H 3.410797 2.487918 0.000000 9 H 2.156612 4.308142 4.983764 0.000000 10 H 1.089546 2.485135 4.307977 2.481630 0.000000 11 C 4.269500 4.688848 2.794196 4.615511 5.354052 12 H 4.905491 5.504441 3.626207 4.932165 5.985141 13 H 4.856189 4.791785 2.514779 5.544029 5.923218 14 C 3.786942 5.353489 4.621839 2.771190 4.667872 15 H 4.082593 5.928416 5.550505 2.490149 4.777829 16 H 4.554765 5.974119 4.926812 3.603867 5.478402 17 S 4.710802 5.908779 4.886898 4.081312 5.589076 18 O 4.699363 5.318177 3.713691 4.760399 5.713006 19 O 6.010340 7.335849 6.244592 5.017975 6.843652 11 12 13 14 15 11 C 0.000000 12 H 1.103458 0.000000 13 H 1.106050 1.803400 0.000000 14 C 2.726708 2.715858 3.825594 0.000000 15 H 3.823233 3.765067 4.919641 1.097723 0.000000 16 H 2.710427 2.253836 3.784444 1.101729 1.752953 17 S 2.743243 3.062583 3.589136 1.927100 2.505732 18 O 1.452540 2.096189 2.005378 2.661287 3.632928 19 O 3.812688 3.790908 4.629261 2.676918 2.897028 16 17 18 19 16 H 0.000000 17 S 2.500543 0.000000 18 O 2.918555 1.667078 0.000000 19 O 2.887045 1.453372 2.753483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810212 0.7263664 0.6064402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6576413066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662722877752E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018785 -0.000092820 0.002885089 2 6 0.001448001 0.000017503 0.001122591 3 6 0.003404401 -0.000781883 -0.006153963 4 6 0.003412631 -0.000961992 -0.007647173 5 6 0.000944510 -0.000577005 0.000365140 6 6 -0.000665463 0.000302324 0.002707050 7 1 -0.000052098 0.000068875 0.000389610 8 1 0.000036192 0.000003250 0.000314877 9 1 -0.000085813 -0.000055154 0.000210434 10 1 -0.000140201 0.000021130 0.000405179 11 6 0.002204580 0.001305868 -0.003290093 12 1 -0.000328255 0.000251114 -0.000039865 13 1 -0.000059269 0.000117669 -0.000192399 14 6 0.005361645 0.000179970 -0.009283664 15 1 0.000368286 -0.000121775 -0.000886478 16 1 -0.000112347 -0.000597771 -0.000285422 17 16 -0.016465972 -0.013363943 0.011771726 18 8 0.003383217 0.006709433 0.003575631 19 8 -0.002635260 0.007575208 0.004031731 ------------------------------------------------------------------- Cartesian Forces: Max 0.016465972 RMS 0.004219069 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 = 0.000001739 at pt 33 Maximum DWI gradient std dev = 0.003465711 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26819 NET REACTION COORDINATE UP TO THIS POINT = 4.30440 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059560 0.251673 -0.548055 2 6 0 -2.136797 1.196663 -0.092985 3 6 0 -0.914926 0.772899 0.445168 4 6 0 -0.630275 -0.603428 0.571916 5 6 0 -1.591868 -1.544790 0.169910 6 6 0 -2.784636 -1.115793 -0.415561 7 1 0 -3.986853 0.576777 -1.016103 8 1 0 -2.347686 2.259946 -0.197966 9 1 0 -1.389237 -2.608555 0.276077 10 1 0 -3.502490 -1.849640 -0.780627 11 6 0 0.256784 1.693443 0.635140 12 1 0 0.703560 1.645867 1.643389 13 1 0 0.047059 2.749024 0.377847 14 6 0 0.764865 -0.976341 0.900796 15 1 0 0.943796 -2.059886 0.952827 16 1 0 1.110424 -0.577086 1.869409 17 16 0 1.833726 -0.243395 -0.488604 18 8 0 1.245320 1.320363 -0.353421 19 8 0 3.194608 -0.598108 -0.116951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396991 0.000000 3 C 2.420253 1.400769 0.000000 4 C 2.808372 2.439678 1.411157 0.000000 5 C 2.428347 2.807423 2.430164 1.404433 0.000000 6 C 1.401107 2.423057 2.793533 2.424644 1.396248 7 H 1.088409 2.158498 3.407420 3.896319 3.412275 8 H 2.159279 1.089066 2.162807 3.426533 3.896486 9 H 3.413221 3.895477 3.418741 2.164274 1.088085 10 H 2.160045 3.408508 3.882753 3.410577 2.155674 11 C 3.804838 2.550723 1.502131 2.463024 3.757673 12 H 4.572447 3.359227 2.194836 2.826039 4.197669 13 H 4.092082 2.720429 2.198868 3.425694 4.600669 14 C 4.270060 3.758882 2.467617 1.481095 2.532098 15 H 4.860331 4.603139 3.425965 2.178088 2.703309 16 H 4.890781 4.188272 2.820100 2.171224 3.335736 17 S 4.918625 4.242091 3.075690 2.706590 3.723166 18 O 4.439816 3.394384 2.367303 2.841668 4.066031 19 O 6.326342 5.625448 4.368513 3.886425 4.887623 6 7 8 9 10 6 C 0.000000 7 H 2.161196 0.000000 8 H 3.410848 2.487825 0.000000 9 H 2.157276 4.308559 4.984541 0.000000 10 H 1.089550 2.485468 4.308336 2.481616 0.000000 11 C 4.271536 4.688497 2.792536 4.620119 5.356303 12 H 4.902403 5.496893 3.616322 4.934516 5.982080 13 H 4.856419 4.788967 2.511088 5.547699 5.923603 14 C 3.788298 5.354017 4.622641 2.773906 4.669064 15 H 4.082280 5.927898 5.551498 2.490396 4.776875 16 H 4.547833 5.969909 4.927607 3.593589 5.470015 17 S 4.700605 5.901701 4.882150 4.070161 5.580368 18 O 4.709486 5.326134 3.717079 4.772165 5.724782 19 O 6.009037 7.332272 6.236350 5.020758 6.845285 11 12 13 14 15 11 C 0.000000 12 H 1.103829 0.000000 13 H 1.106543 1.802649 0.000000 14 C 2.730653 2.726019 3.829761 0.000000 15 H 3.828888 3.777194 4.925480 1.099451 0.000000 16 H 2.721658 2.271154 3.797171 1.103190 1.751166 17 S 2.738774 3.064634 3.591307 1.900028 2.483816 18 O 1.446942 2.094446 2.002911 2.660591 3.636383 19 O 3.801007 3.786758 4.621167 2.661300 2.889183 16 17 18 19 16 H 0.000000 17 S 2.488924 0.000000 18 O 2.925659 1.676256 0.000000 19 O 2.879217 1.454630 2.745209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872205 0.7290359 0.6070923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8347377006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000125 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680006634932E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193610 -0.000044732 0.002799305 2 6 0.001157665 -0.000015565 0.000602258 3 6 0.002949328 -0.000533299 -0.005234218 4 6 0.002640476 -0.000759012 -0.006455980 5 6 0.000792098 -0.000597238 -0.000241114 6 6 -0.000701952 0.000108695 0.002693740 7 1 -0.000099158 0.000036863 0.000429444 8 1 0.000018099 -0.000002518 0.000259534 9 1 -0.000051823 -0.000047820 0.000147520 10 1 -0.000181205 0.000023294 0.000454178 11 6 0.001184809 0.001512235 -0.002294615 12 1 -0.000258229 0.000214281 -0.000038464 13 1 -0.000058031 0.000108746 -0.000178163 14 6 0.002649628 -0.001484681 -0.005692866 15 1 0.000138278 -0.000218546 -0.000598316 16 1 -0.000123658 -0.000548858 -0.000180977 17 16 -0.012338125 -0.010199209 0.006818201 18 8 0.004898222 0.004979032 0.002729852 19 8 -0.002422812 0.007468334 0.003980682 ------------------------------------------------------------------- Cartesian Forces: Max 0.012338125 RMS 0.003224120 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 = 0.000001003 at pt 33 Maximum DWI gradient std dev = 0.003492552 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.57263 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060292 0.251537 -0.541619 2 6 0 -2.134344 1.196615 -0.092105 3 6 0 -0.908591 0.771819 0.433931 4 6 0 -0.625131 -0.605021 0.558515 5 6 0 -1.590328 -1.546187 0.168788 6 6 0 -2.786532 -1.115666 -0.409457 7 1 0 -3.990253 0.577590 -1.003858 8 1 0 -2.347282 2.259987 -0.191968 9 1 0 -1.390311 -2.610005 0.278950 10 1 0 -3.508128 -1.849119 -0.767936 11 6 0 0.259226 1.696634 0.630196 12 1 0 0.697272 1.651379 1.642690 13 1 0 0.046016 2.751726 0.372505 14 6 0 0.768782 -0.981000 0.890522 15 1 0 0.945103 -2.066414 0.939375 16 1 0 1.106983 -0.591116 1.866622 17 16 0 1.824478 -0.251063 -0.484326 18 8 0 1.254414 1.327835 -0.348880 19 8 0 3.190800 -0.585270 -0.110096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397360 0.000000 3 C 2.419134 1.399870 0.000000 4 C 2.806065 2.438631 1.411226 0.000000 5 C 2.428433 2.808377 2.430682 1.403312 0.000000 6 C 1.400591 2.423366 2.792949 2.422681 1.396647 7 H 1.088486 2.158445 3.406112 3.894050 3.412502 8 H 2.159748 1.089072 2.162459 3.425975 3.897446 9 H 3.413297 3.896360 3.419474 2.164167 1.088049 10 H 2.159752 3.408889 3.882189 3.408654 2.155731 11 C 3.805346 2.549689 1.502531 2.466747 3.761600 12 H 4.566185 3.351771 2.193974 2.831170 4.198800 13 H 4.090931 2.718125 2.198882 3.428234 4.603388 14 C 4.269893 3.759748 2.468690 1.481412 2.530955 15 H 4.858953 4.603726 3.427421 2.178613 2.700527 16 H 4.886294 4.187934 2.823603 2.170612 3.327204 17 S 4.910893 4.233424 3.059272 2.685775 3.710094 18 O 4.451096 3.401005 2.366546 2.844642 4.076830 19 O 6.321599 5.615389 4.352317 3.874114 4.884703 6 7 8 9 10 6 C 0.000000 7 H 2.160872 0.000000 8 H 3.411052 2.487766 0.000000 9 H 2.157867 4.308835 4.985417 0.000000 10 H 1.089569 2.485361 4.308602 2.481948 0.000000 11 C 4.273938 4.688333 2.790557 4.625093 5.359113 12 H 4.899463 5.489092 3.606339 4.937325 5.979129 13 H 4.857110 4.786722 2.507651 5.551572 5.924552 14 C 3.787921 5.354091 4.624462 2.772969 4.668627 15 H 4.080241 5.926604 5.553151 2.487128 4.774242 16 H 4.540391 5.965513 4.929354 3.582330 5.461018 17 S 4.691967 5.896412 4.877954 4.059810 5.574128 18 O 4.722670 5.338389 3.723674 4.784906 5.740249 19 O 6.008281 7.329296 6.226761 5.023692 6.848774 11 12 13 14 15 11 C 0.000000 12 H 1.104118 0.000000 13 H 1.106835 1.802295 0.000000 14 C 2.738091 2.738666 3.837184 0.000000 15 H 3.837518 3.791840 4.933981 1.100726 0.000000 16 H 2.735186 2.290588 3.812169 1.104156 1.749999 17 S 2.736000 3.068237 3.593582 1.880826 2.468951 18 O 1.443953 2.093188 2.002021 2.665085 3.643652 19 O 3.788040 3.780548 4.610652 2.650285 2.887617 16 17 18 19 16 H 0.000000 17 S 2.481409 0.000000 18 O 2.934716 1.684114 0.000000 19 O 2.872236 1.455534 2.732504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918701 0.7313818 0.6075394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9600517472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693655278761E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000418113 -0.000038783 0.002698649 2 6 0.000963235 -0.000049450 0.000186259 3 6 0.002453761 -0.000381913 -0.004412410 4 6 0.001752913 -0.000648354 -0.005054086 5 6 0.000513865 -0.000561063 -0.000664432 6 6 -0.000896819 -0.000013210 0.002517520 7 1 -0.000128930 0.000022911 0.000448980 8 1 0.000021553 -0.000007921 0.000174415 9 1 -0.000026894 -0.000042078 0.000060239 10 1 -0.000203945 0.000025187 0.000454638 11 6 0.000967441 0.001190670 -0.001982145 12 1 -0.000212140 0.000177546 -0.000048286 13 1 -0.000017782 0.000074933 -0.000199471 14 6 0.000871993 -0.002327844 -0.003241168 15 1 -0.000013478 -0.000250195 -0.000389367 16 1 -0.000140336 -0.000481472 -0.000098377 17 16 -0.008750678 -0.007414544 0.003291571 18 8 0.005299011 0.003586805 0.002499911 19 8 -0.002034657 0.007138776 0.003757559 ------------------------------------------------------------------- Cartesian Forces: Max 0.008750678 RMS 0.002492555 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003272550 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 4.84090 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061854 0.251417 -0.534038 2 6 0 -2.131814 1.196457 -0.092071 3 6 0 -0.902221 0.770759 0.422364 4 6 0 -0.621181 -0.606785 0.545958 5 6 0 -1.589341 -1.547760 0.166538 6 6 0 -2.789509 -1.115742 -0.402605 7 1 0 -3.995339 0.578420 -0.988630 8 1 0 -2.346406 2.259895 -0.187673 9 1 0 -1.391081 -2.611587 0.279556 10 1 0 -3.515709 -1.848506 -0.753151 11 6 0 0.261898 1.699380 0.624745 12 1 0 0.690902 1.656822 1.641531 13 1 0 0.046094 2.753775 0.365273 14 6 0 0.769794 -0.987967 0.883211 15 1 0 0.943141 -2.074819 0.928410 16 1 0 1.102437 -0.605912 1.864907 17 16 0 1.816562 -0.257835 -0.481983 18 8 0 1.265781 1.334289 -0.343708 19 8 0 3.187113 -0.570454 -0.102315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397644 0.000000 3 C 2.418354 1.399201 0.000000 4 C 2.803531 2.437371 1.411342 0.000000 5 C 2.428197 2.809250 2.431689 1.402400 0.000000 6 C 1.400204 2.423894 2.793084 2.420837 1.396770 7 H 1.088568 2.158359 3.405184 3.891608 3.412314 8 H 2.160050 1.089077 2.162254 3.425270 3.898314 9 H 3.413241 3.897178 3.420474 2.164012 1.088029 10 H 2.159554 3.409397 3.882358 3.407029 2.155729 11 C 3.806139 2.548846 1.502820 2.470716 3.765762 12 H 4.559763 3.344404 2.193061 2.836505 4.200531 13 H 4.090219 2.716190 2.198844 3.430929 4.606230 14 C 4.269215 3.760614 2.470047 1.481166 2.528341 15 H 4.856965 4.604126 3.429104 2.179104 2.696609 16 H 4.881728 4.187920 2.827509 2.170365 3.319218 17 S 4.905200 4.225716 3.044278 2.668525 3.699279 18 O 4.465116 3.409688 2.367417 2.849545 4.088800 19 O 6.317550 5.604736 4.335527 3.863248 4.882819 6 7 8 9 10 6 C 0.000000 7 H 2.160472 0.000000 8 H 3.411373 2.487543 0.000000 9 H 2.158355 4.308898 4.986210 0.000000 10 H 1.089583 2.485048 4.308827 2.482503 0.000000 11 C 4.276850 4.688667 2.788807 4.629896 5.362500 12 H 4.896822 5.481018 3.596515 4.940541 5.976404 13 H 4.858337 4.785228 2.504740 5.555172 5.926070 14 C 3.786593 5.353864 4.626673 2.769463 4.667306 15 H 4.077266 5.924804 5.554863 2.481476 4.770766 16 H 4.533076 5.960926 4.931577 3.571233 5.452113 17 S 4.685957 5.893574 4.874001 4.050811 5.571075 18 O 4.738301 5.354125 3.732156 4.797637 5.758513 19 O 6.008953 7.327557 6.215946 5.027118 6.854548 11 12 13 14 15 11 C 0.000000 12 H 1.104405 0.000000 13 H 1.107089 1.802198 0.000000 14 C 2.747108 2.752487 3.846120 0.000000 15 H 3.847192 3.807534 4.943393 1.101516 0.000000 16 H 2.749341 2.310676 3.827827 1.104692 1.749311 17 S 2.733591 3.072839 3.594746 1.868842 2.460387 18 O 1.441865 2.091815 2.001307 2.672866 3.652999 19 O 3.773281 3.772642 4.597297 2.643674 2.891526 16 17 18 19 16 H 0.000000 17 S 2.477705 0.000000 18 O 2.944323 1.690367 0.000000 19 O 2.866547 1.456121 2.716217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959011 0.7332033 0.6077157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0412158144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704768744347E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646829 -0.000007601 0.002574657 2 6 0.000809727 -0.000091185 -0.000132558 3 6 0.001968788 -0.000342213 -0.003682097 4 6 0.001015696 -0.000612259 -0.003785362 5 6 0.000161224 -0.000500864 -0.000869961 6 6 -0.001133471 -0.000057907 0.002266345 7 1 -0.000142516 0.000023377 0.000448003 8 1 0.000037300 -0.000009639 0.000084259 9 1 -0.000020256 -0.000039988 -0.000018509 10 1 -0.000210993 0.000029489 0.000418335 11 6 0.000907559 0.000748095 -0.001822435 12 1 -0.000178121 0.000137714 -0.000059143 13 1 0.000018084 0.000036765 -0.000212560 14 6 -0.000025037 -0.002432347 -0.001971099 15 1 -0.000081404 -0.000233235 -0.000268774 16 1 -0.000137661 -0.000400062 -0.000059377 17 16 -0.005943633 -0.005308534 0.001360889 18 8 0.005153970 0.002447168 0.002322750 19 8 -0.001552425 0.006613224 0.003406638 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613224 RMS 0.001986386 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003179222 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26857 NET REACTION COORDINATE UP TO THIS POINT = 5.10947 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.064454 0.251440 -0.525447 2 6 0 -2.129279 1.196151 -0.092936 3 6 0 -0.896179 0.769504 0.410838 4 6 0 -0.618593 -0.608854 0.534695 5 6 0 -1.589332 -1.549421 0.163484 6 6 0 -2.793821 -1.115866 -0.395258 7 1 0 -4.001993 0.579642 -0.970935 8 1 0 -2.344630 2.259685 -0.185891 9 1 0 -1.392063 -2.613309 0.277650 10 1 0 -3.525025 -1.847663 -0.737324 11 6 0 0.264834 1.701226 0.618751 12 1 0 0.684494 1.661736 1.639881 13 1 0 0.047263 2.754815 0.356430 14 6 0 0.768972 -0.995904 0.877422 15 1 0 0.939333 -2.083834 0.918823 16 1 0 1.097321 -0.620449 1.863431 17 16 0 1.810250 -0.263657 -0.480897 18 8 0 1.278571 1.339446 -0.338060 19 8 0 3.184008 -0.554259 -0.093961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397890 0.000000 3 C 2.417940 1.398696 0.000000 4 C 2.801115 2.436008 1.411476 0.000000 5 C 2.427697 2.809886 2.432911 1.401712 0.000000 6 C 1.399899 2.424549 2.793825 2.419399 1.396767 7 H 1.088648 2.158246 3.404618 3.889324 3.411854 8 H 2.160206 1.089092 2.162113 3.424465 3.898952 9 H 3.413011 3.897795 3.421559 2.163832 1.088029 10 H 2.159457 3.410007 3.883126 3.405881 2.155762 11 C 3.807260 2.548210 1.503092 2.474668 3.769868 12 H 4.553261 3.337175 2.192065 2.841664 4.202566 13 H 4.089911 2.714534 2.198750 3.433571 4.608917 14 C 4.268379 3.761190 2.471253 1.480745 2.525408 15 H 4.854867 4.604164 3.430552 2.179507 2.692635 16 H 4.877222 4.187881 2.831261 2.170261 3.312236 17 S 4.902045 4.219174 3.031067 2.655158 3.691283 18 O 4.481154 3.419657 2.369646 2.856012 4.101459 19 O 6.314952 5.594189 4.319155 3.854603 4.882766 6 7 8 9 10 6 C 0.000000 7 H 2.160053 0.000000 8 H 3.411737 2.487105 0.000000 9 H 2.158719 4.308786 4.986815 0.000000 10 H 1.089585 2.484730 4.309028 2.483125 0.000000 11 C 4.280140 4.689442 2.787226 4.634315 5.366245 12 H 4.894440 5.472700 3.587001 4.944064 5.973863 13 H 4.859934 4.784323 2.502082 5.558293 5.927929 14 C 3.785181 5.353585 4.628607 2.765104 4.665973 15 H 4.074335 5.923005 5.556164 2.475248 4.767504 16 H 4.526378 5.956244 4.933753 3.561351 5.443901 17 S 4.683061 5.893510 4.870041 4.043645 5.571354 18 O 4.755650 5.372354 3.741333 4.809954 5.778548 19 O 6.011707 7.327580 6.204238 5.031720 6.862794 11 12 13 14 15 11 C 0.000000 12 H 1.104708 0.000000 13 H 1.107338 1.802257 0.000000 14 C 2.756007 2.766140 3.854891 0.000000 15 H 3.856380 3.822847 4.952231 1.101966 0.000000 16 H 2.762687 2.329973 3.842666 1.104985 1.748925 17 S 2.730989 3.077687 3.594496 1.861579 2.455760 18 O 1.440151 2.090226 2.000425 2.681594 3.662469 19 O 3.757227 3.763564 4.581702 2.640272 2.898947 16 17 18 19 16 H 0.000000 17 S 2.476174 0.000000 18 O 2.953067 1.695000 0.000000 19 O 2.861823 1.456496 2.697480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003520 0.7343939 0.6075793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0896718696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714041487474E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000833886 0.000056197 0.002409365 2 6 0.000661089 -0.000127072 -0.000347562 3 6 0.001525679 -0.000365260 -0.003052427 4 6 0.000506937 -0.000609387 -0.002846898 5 6 -0.000173863 -0.000430923 -0.000896114 6 6 -0.001321168 -0.000035748 0.002021609 7 1 -0.000143651 0.000030357 0.000429102 8 1 0.000052546 -0.000008848 0.000011161 9 1 -0.000029387 -0.000037935 -0.000067685 10 1 -0.000208401 0.000034988 0.000369810 11 6 0.000813986 0.000364394 -0.001663755 12 1 -0.000152095 0.000099843 -0.000066726 13 1 0.000036209 0.000005261 -0.000207396 14 6 -0.000368636 -0.002159244 -0.001441353 15 1 -0.000095758 -0.000196842 -0.000207942 16 1 -0.000123000 -0.000321327 -0.000050016 17 16 -0.003775037 -0.003817254 0.000512075 18 8 0.004675781 0.001580810 0.002082205 19 8 -0.001047343 0.005937991 0.003012548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005937991 RMS 0.001615636 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003648282 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 5.37830 # 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 -3.068181 0.251755 -0.516013 2 6 0 -2.126862 1.195705 -0.094612 3 6 0 -0.890694 0.767891 0.399485 4 6 0 -0.617178 -0.611311 0.524436 5 6 0 -1.590533 -1.551101 0.160012 6 6 0 -2.799550 -1.115844 -0.387444 7 1 0 -4.010028 0.581506 -0.951332 8 1 0 -2.341893 2.259416 -0.186643 9 1 0 -1.393859 -2.615154 0.273793 10 1 0 -3.535938 -1.846434 -0.720839 11 6 0 0.267804 1.702069 0.612331 12 1 0 0.677976 1.665861 1.637769 13 1 0 0.049099 2.754801 0.346517 14 6 0 0.767210 -1.003966 0.871934 15 1 0 0.934814 -2.092723 0.909524 16 1 0 1.091939 -0.634301 1.861543 17 16 0 1.805706 -0.268631 -0.480428 18 8 0 1.291961 1.343312 -0.332189 19 8 0 3.181854 -0.537257 -0.085219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398107 0.000000 3 C 2.417847 1.398309 0.000000 4 C 2.799078 2.434681 1.411602 0.000000 5 C 2.427085 2.810236 2.434101 1.401225 0.000000 6 C 1.399650 2.425184 2.794897 2.418435 1.396739 7 H 1.088721 2.158129 3.404363 3.887433 3.411312 8 H 2.160250 1.089123 2.161983 3.423645 3.899327 9 H 3.412670 3.898161 3.422567 2.163664 1.088042 10 H 2.159432 3.410611 3.884217 3.405202 2.155857 11 C 3.808592 2.547665 1.503366 2.478436 3.773742 12 H 4.546666 3.330061 2.190987 2.846479 4.204611 13 H 4.089821 2.712965 2.198596 3.436028 4.611287 14 C 4.267723 3.761439 2.472111 1.480359 2.522924 15 H 4.853113 4.603902 3.431579 2.179806 2.689331 16 H 4.872830 4.187618 2.834535 2.170130 3.306265 17 S 4.901718 4.214051 3.019800 2.645288 3.686371 18 O 4.498458 3.430245 2.372854 2.863419 4.114445 19 O 6.314354 5.584417 4.303951 3.848351 4.885048 6 7 8 9 10 6 C 0.000000 7 H 2.159681 0.000000 8 H 3.412059 2.486524 0.000000 9 H 2.158966 4.308585 4.987203 0.000000 10 H 1.089579 2.484508 4.309189 2.483692 0.000000 11 C 4.283555 4.690474 2.785590 4.638334 5.370072 12 H 4.892092 5.464123 3.577764 4.947729 5.971292 13 H 4.861624 4.783736 2.499301 5.560920 5.929849 14 C 3.784221 5.353506 4.629986 2.761144 4.665165 15 H 4.072087 5.921634 5.556933 2.469778 4.765120 16 H 4.520345 5.951514 4.935572 3.553015 5.436471 17 S 4.683460 5.896375 4.866200 4.038840 5.574982 18 O 4.773988 5.392102 3.750376 4.821856 5.799495 19 O 6.016918 7.329730 6.192208 5.038223 6.873623 11 12 13 14 15 11 C 0.000000 12 H 1.105022 0.000000 13 H 1.107580 1.802389 0.000000 14 C 2.763951 2.778929 3.862652 0.000000 15 H 3.864411 3.837091 4.959835 1.102223 0.000000 16 H 2.774591 2.347805 3.856013 1.105183 1.748721 17 S 2.728172 3.082336 3.593139 1.856898 2.453106 18 O 1.438653 2.088481 1.999413 2.689794 3.670932 19 O 3.740701 3.753908 4.564887 2.639026 2.908294 16 17 18 19 16 H 0.000000 17 S 2.475481 0.000000 18 O 2.960308 1.698313 0.000000 19 O 2.857804 1.456755 2.677541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058643 0.7349170 0.6070983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1130532787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721850155122E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000951560 0.000133567 0.002200942 2 6 0.000503829 -0.000143413 -0.000460512 3 6 0.001140382 -0.000399281 -0.002534857 4 6 0.000193724 -0.000606508 -0.002233320 5 6 -0.000438449 -0.000356796 -0.000813038 6 6 -0.001428445 0.000023179 0.001820277 7 1 -0.000135624 0.000037850 0.000396512 8 1 0.000059537 -0.000007860 -0.000034973 9 1 -0.000045957 -0.000033719 -0.000086240 10 1 -0.000200417 0.000040662 0.000326467 11 6 0.000667500 0.000087364 -0.001483840 12 1 -0.000132401 0.000067604 -0.000069997 13 1 0.000039317 -0.000016316 -0.000188938 14 6 -0.000447242 -0.001797391 -0.001249672 15 1 -0.000087286 -0.000159613 -0.000178231 16 1 -0.000107678 -0.000256919 -0.000052531 17 16 -0.002051674 -0.002740495 0.000212718 18 8 0.003994287 0.000962824 0.001789083 19 8 -0.000571842 0.005165261 0.002640149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165261 RMS 0.001323802 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004427238 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.64723 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073013 0.252475 -0.505925 2 6 0 -2.124739 1.195181 -0.096909 3 6 0 -0.885902 0.765857 0.388273 4 6 0 -0.616653 -0.614165 0.514632 5 6 0 -1.593020 -1.552740 0.156444 6 6 0 -2.806676 -1.115516 -0.379043 7 1 0 -4.019212 0.584116 -0.930379 8 1 0 -2.338460 2.259160 -0.189391 9 1 0 -1.396931 -2.617065 0.268845 10 1 0 -3.548410 -1.844700 -0.703525 11 6 0 0.270517 1.701981 0.605631 12 1 0 0.671222 1.669077 1.635254 13 1 0 0.051131 2.753855 0.336057 14 6 0 0.765041 -1.011846 0.865993 15 1 0 0.930177 -2.101265 0.899693 16 1 0 1.086316 -0.647560 1.858916 17 16 0 1.803125 -0.272820 -0.480167 18 8 0 1.305179 1.346012 -0.326371 19 8 0 3.180926 -0.520010 -0.076102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.417976 1.398012 0.000000 4 C 2.797554 2.433524 1.411709 0.000000 5 C 2.426502 2.810334 2.435088 1.400897 0.000000 6 C 1.399440 2.425687 2.796017 2.417894 1.396737 7 H 1.088779 2.158032 3.404336 3.886045 3.410828 8 H 2.160220 1.089165 2.161844 3.422902 3.899469 9 H 3.412299 3.898295 3.423387 2.163528 1.088060 10 H 2.159442 3.411114 3.885355 3.404897 2.156001 11 C 3.809963 2.547088 1.503621 2.481911 3.777266 12 H 4.539902 3.323005 2.189840 2.850896 4.206396 13 H 4.089757 2.711334 2.198384 3.438223 4.613268 14 C 4.267474 3.761512 2.472662 1.480096 2.521206 15 H 4.851947 4.603507 3.432213 2.180005 2.686972 16 H 4.868528 4.187102 2.837285 2.169866 3.301000 17 S 4.904419 4.210704 3.010632 2.638459 3.684734 18 O 4.516263 3.440892 2.376580 2.871065 4.127399 19 O 6.316110 5.576056 4.290477 3.844403 4.889905 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.412276 2.485913 0.000000 9 H 2.159118 4.308371 4.987387 0.000000 10 H 1.089572 2.484404 4.309290 2.484132 0.000000 11 C 4.286839 4.691558 2.783750 4.641978 5.373735 12 H 4.889491 5.455253 3.568713 4.951297 5.968400 13 H 4.863174 4.783233 2.496189 5.563109 5.931621 14 C 3.783917 5.353796 4.630878 2.758159 4.665072 15 H 4.070742 5.920885 5.557283 2.465654 4.763808 16 H 4.514736 5.946731 4.936970 3.545955 5.429543 17 S 4.687284 5.902257 4.862941 4.036937 5.582080 18 O 4.792624 5.412435 3.758817 4.833390 5.820671 19 O 6.024765 7.334226 6.180634 5.047119 6.887120 11 12 13 14 15 11 C 0.000000 12 H 1.105338 0.000000 13 H 1.107808 1.802545 0.000000 14 C 2.770775 2.790682 3.869237 0.000000 15 H 3.871215 3.850141 4.966145 1.102379 0.000000 16 H 2.785066 2.364134 3.867858 1.105359 1.748642 17 S 2.725378 3.086613 3.591165 1.853625 2.451380 18 O 1.437313 2.086683 1.998366 2.696845 3.677986 19 O 3.724579 3.744256 4.547932 2.639308 2.918633 16 17 18 19 16 H 0.000000 17 S 2.474986 0.000000 18 O 2.966093 1.700654 0.000000 19 O 2.854463 1.456951 2.657649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126686 0.7347638 0.6062448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1139136133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728437376038E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998546 0.000203716 0.001964944 2 6 0.000341843 -0.000139706 -0.000487709 3 6 0.000816974 -0.000416342 -0.002119714 4 6 0.000016842 -0.000587227 -0.001851181 5 6 -0.000619146 -0.000282203 -0.000681099 6 6 -0.001458599 0.000088670 0.001663466 7 1 -0.000121814 0.000043012 0.000355275 8 1 0.000057144 -0.000007421 -0.000055752 9 1 -0.000062337 -0.000027923 -0.000083779 10 1 -0.000188459 0.000045872 0.000293479 11 6 0.000493921 -0.000090154 -0.001293580 12 1 -0.000116897 0.000041715 -0.000069605 13 1 0.000033931 -0.000028614 -0.000164000 14 6 -0.000420507 -0.001472279 -0.001190836 15 1 -0.000072922 -0.000128326 -0.000164773 16 1 -0.000095438 -0.000210090 -0.000058105 17 16 -0.000672953 -0.001919264 0.000150377 18 8 0.003229128 0.000539328 0.001465121 19 8 -0.000162166 0.004347236 0.002327471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004347236 RMS 0.001089843 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005368531 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.91616 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.078852 0.253650 -0.495386 2 6 0 -2.123106 1.194653 -0.099573 3 6 0 -0.881904 0.763432 0.377161 4 6 0 -0.616763 -0.617353 0.504794 5 6 0 -1.596750 -1.554274 0.153027 6 6 0 -2.815096 -1.114791 -0.369919 7 1 0 -4.029281 0.587449 -0.908652 8 1 0 -2.334764 2.258978 -0.193360 9 1 0 -1.401498 -2.618963 0.263592 10 1 0 -3.562366 -1.842414 -0.685052 11 6 0 0.272718 1.701101 0.598790 12 1 0 0.664174 1.671316 1.632381 13 1 0 0.052988 2.752163 0.325500 14 6 0 0.762747 -1.019495 0.859142 15 1 0 0.925662 -2.109476 0.888637 16 1 0 1.080406 -0.660597 1.855387 17 16 0 1.802702 -0.276196 -0.479886 18 8 0 1.317533 1.347700 -0.320924 19 8 0 3.181395 -0.503137 -0.066499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398430 0.000000 3 C 2.418222 1.397787 0.000000 4 C 2.796585 2.432631 1.411792 0.000000 5 C 2.426036 2.810241 2.435775 1.400691 0.000000 6 C 1.399263 2.425998 2.796977 2.417692 1.396776 7 H 1.088819 2.157965 3.404448 3.885185 3.410476 8 H 2.160145 1.089212 2.161701 3.422313 3.899428 9 H 3.411960 3.898240 3.423956 2.163431 1.088077 10 H 2.159454 3.411456 3.886336 3.404862 2.156165 11 C 3.811214 2.546403 1.503826 2.485003 3.780354 12 H 4.532926 3.315992 2.188650 2.854865 4.207694 13 H 4.089602 2.709596 2.198123 3.440109 4.614843 14 C 4.267731 3.761613 2.473058 1.479976 2.520280 15 H 4.851393 4.603131 3.432565 2.180101 2.685504 16 H 4.864299 4.186444 2.839661 2.169413 3.296036 17 S 4.910249 4.209513 3.003742 2.634349 3.686507 18 O 4.533826 3.451147 2.380381 2.878323 4.139942 19 O 6.320392 5.569678 4.279186 3.842580 4.897321 6 7 8 9 10 6 C 0.000000 7 H 2.159190 0.000000 8 H 3.412361 2.485366 0.000000 9 H 2.159197 4.308188 4.987394 0.000000 10 H 1.089568 2.484399 4.309314 2.484413 0.000000 11 C 4.289782 4.692526 2.781670 4.645246 5.377045 12 H 4.886401 5.446113 3.559819 4.954501 5.964934 13 H 4.864447 4.782682 2.492751 5.564922 5.933139 14 C 3.784261 5.354521 4.631492 2.756253 4.665655 15 H 4.070212 5.920736 5.557381 2.462911 4.763424 16 H 4.509236 5.941922 4.938084 3.539613 5.422717 17 S 4.694613 5.911155 4.860847 4.038343 5.592772 18 O 4.810912 5.432479 3.766427 4.844502 5.841475 19 O 6.035237 7.341148 6.170363 5.058516 6.903230 11 12 13 14 15 11 C 0.000000 12 H 1.105638 0.000000 13 H 1.108016 1.802697 0.000000 14 C 2.776609 2.801442 3.874782 0.000000 15 H 3.876963 3.862113 4.971339 1.102483 0.000000 16 H 2.794461 2.379243 3.878540 1.105541 1.748657 17 S 2.722884 3.090424 3.589025 1.851215 2.450096 18 O 1.436107 2.084947 1.997362 2.702583 3.683567 19 O 3.709673 3.735082 4.531839 2.640700 2.929325 16 17 18 19 16 H 0.000000 17 S 2.474465 0.000000 18 O 2.970827 1.702262 0.000000 19 O 2.851771 1.457115 2.638998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207348 0.7339476 0.6050036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0924348103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734008129418E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990380 0.000252896 0.001725753 2 6 0.000187699 -0.000123968 -0.000453465 3 6 0.000554130 -0.000408611 -0.001782927 4 6 -0.000076491 -0.000548343 -0.001605602 5 6 -0.000721899 -0.000211372 -0.000540567 6 6 -0.001425706 0.000140752 0.001536012 7 1 -0.000105876 0.000045087 0.000310831 8 1 0.000048117 -0.000007185 -0.000058616 9 1 -0.000073931 -0.000021731 -0.000071131 10 1 -0.000172754 0.000049933 0.000268533 11 6 0.000325138 -0.000191715 -0.001110127 12 1 -0.000103063 0.000021699 -0.000066610 13 1 0.000025425 -0.000033726 -0.000137796 14 6 -0.000360163 -0.001212110 -0.001183293 15 1 -0.000059264 -0.000103458 -0.000161062 16 1 -0.000085583 -0.000178995 -0.000064345 17 16 0.000393114 -0.001268504 0.000170469 18 8 0.002483380 0.000261752 0.001129116 19 8 0.000158107 0.003537597 0.002094829 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537597 RMS 0.000908465 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006380173 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.18503 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085531 0.255252 -0.484599 2 6 0 -2.122136 1.194184 -0.102315 3 6 0 -0.878770 0.760721 0.366207 4 6 0 -0.617317 -0.620747 0.494657 5 6 0 -1.601569 -1.555645 0.149927 6 6 0 -2.824587 -1.113662 -0.360041 7 1 0 -4.039941 0.591370 -0.886722 8 1 0 -2.331267 2.258905 -0.197767 9 1 0 -1.407498 -2.620762 0.258593 10 1 0 -3.577553 -1.839624 -0.665290 11 6 0 0.274254 1.699594 0.591938 12 1 0 0.656943 1.672547 1.629172 13 1 0 0.054437 2.749940 0.315236 14 6 0 0.760482 -1.026927 0.851093 15 1 0 0.921350 -2.117415 0.875758 16 1 0 1.074248 -0.673839 1.850857 17 16 0 1.804524 -0.278681 -0.479486 18 8 0 1.328463 1.348547 -0.316219 19 8 0 3.183264 -0.487305 -0.056210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.418505 1.397627 0.000000 4 C 2.796140 2.432042 1.411847 0.000000 5 C 2.425720 2.810013 2.436138 1.400580 0.000000 6 C 1.399119 2.426110 2.797668 2.417749 1.396850 7 H 1.088841 2.157929 3.404631 3.884815 3.410275 8 H 2.160049 1.089256 2.161566 3.421911 3.899250 9 H 3.411684 3.898047 3.424260 2.163370 1.088092 10 H 2.159454 3.411623 3.887057 3.405016 2.156325 11 C 3.812245 2.545606 1.503962 2.487639 3.782944 12 H 4.525801 3.309103 2.187447 2.858332 4.208357 13 H 4.089328 2.707802 2.197832 3.441653 4.616031 14 C 4.268475 3.761889 2.473449 1.479987 2.520013 15 H 4.851311 4.602838 3.432745 2.180080 2.684685 16 H 4.860178 4.185840 2.841906 2.168754 3.291009 17 S 4.919121 4.210730 2.999270 2.632732 3.691648 18 O 4.550493 3.460667 2.383930 2.884736 4.151712 19 O 6.327140 5.565680 4.270377 3.842614 4.906982 6 7 8 9 10 6 C 0.000000 7 H 2.159077 0.000000 8 H 3.412317 2.484934 0.000000 9 H 2.159213 4.308050 4.987260 0.000000 10 H 1.089567 2.484465 4.309263 2.484528 0.000000 11 C 4.292258 4.693279 2.779425 4.648105 5.379879 12 H 4.882723 5.436855 3.551187 4.957106 5.960777 13 H 4.865408 4.782056 2.489151 5.566408 5.934381 14 C 3.785114 5.355647 4.632031 2.755268 4.666738 15 H 4.070228 5.921001 5.557351 2.461256 4.763625 16 H 4.503602 5.937173 4.939168 3.533395 5.415654 17 S 4.705329 5.922888 4.860399 4.043165 5.606944 18 O 4.828272 5.451472 3.773116 4.855028 5.861337 19 O 6.048049 7.350372 6.162123 5.072064 6.921589 11 12 13 14 15 11 C 0.000000 12 H 1.105911 0.000000 13 H 1.108201 1.802836 0.000000 14 C 2.781635 2.811278 3.879480 0.000000 15 H 3.881860 3.873158 4.975627 1.102565 0.000000 16 H 2.803221 2.393494 3.888496 1.105734 1.748745 17 S 2.720891 3.093650 3.587050 1.849415 2.449005 18 O 1.435039 2.083377 1.996441 2.707045 3.687742 19 O 3.696614 3.726629 4.517442 2.642775 2.939741 16 17 18 19 16 H 0.000000 17 S 2.473854 0.000000 18 O 2.975044 1.703280 0.000000 19 O 2.849500 1.457261 2.622640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298549 0.7325206 0.6033906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491131937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738761179865E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946542 0.000276317 0.001506791 2 6 0.000054958 -0.000104414 -0.000382090 3 6 0.000349653 -0.000379849 -0.001502944 4 6 -0.000123105 -0.000494658 -0.001430257 5 6 -0.000759970 -0.000148910 -0.000415309 6 6 -0.001346122 0.000171037 0.001421084 7 1 -0.000090893 0.000044408 0.000268268 8 1 0.000036171 -0.000006730 -0.000051463 9 1 -0.000079135 -0.000015958 -0.000056218 10 1 -0.000154085 0.000052218 0.000247350 11 6 0.000185023 -0.000240871 -0.000947522 12 1 -0.000089086 0.000006883 -0.000061866 13 1 0.000017053 -0.000033934 -0.000113617 14 6 -0.000295957 -0.001010891 -0.001193228 15 1 -0.000048153 -0.000083424 -0.000162832 16 1 -0.000076669 -0.000159560 -0.000070967 17 16 0.001159028 -0.000753999 0.000198104 18 8 0.001831193 0.000091791 0.000799664 19 8 0.000376635 0.002790544 0.001947052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790544 RMS 0.000776225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007331799 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.45386 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092821 0.257185 -0.473741 2 6 0 -2.121921 1.193806 -0.104841 3 6 0 -0.876503 0.757877 0.355577 4 6 0 -0.618178 -0.624186 0.484191 5 6 0 -1.607207 -1.556816 0.147222 6 6 0 -2.834797 -1.112200 -0.349545 7 1 0 -4.050884 0.595667 -0.865065 8 1 0 -2.328341 2.258946 -0.201945 9 1 0 -1.414604 -2.622389 0.254129 10 1 0 -3.593489 -1.836461 -0.644485 11 6 0 0.275114 1.697637 0.585178 12 1 0 0.649821 1.672799 1.625628 13 1 0 0.055394 2.747402 0.305569 14 6 0 0.758336 -1.034128 0.841735 15 1 0 0.917270 -2.125097 0.860691 16 1 0 1.068011 -0.687583 1.845282 17 16 0 1.808464 -0.280230 -0.478976 18 8 0 1.337629 1.348750 -0.312622 19 8 0 3.186324 -0.473090 -0.045002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.418787 1.397528 0.000000 4 C 2.796124 2.431727 1.411867 0.000000 5 C 2.425540 2.809695 2.436214 1.400545 0.000000 6 C 1.399006 2.426054 2.798089 2.417990 1.396939 7 H 1.088847 2.157918 3.404846 3.884843 3.410201 8 H 2.159942 1.089294 2.161452 3.421679 3.898973 9 H 3.411474 3.897756 3.424331 2.163340 1.088105 10 H 2.159439 3.411634 3.887509 3.405290 2.156460 11 C 3.813030 2.544749 1.504024 2.489785 3.785023 12 H 4.518704 3.302500 2.186270 2.861265 4.208357 13 H 4.088981 2.706067 2.197531 3.442848 4.616882 14 C 4.269587 3.762389 2.473929 1.480094 2.520187 15 H 4.851475 4.602613 3.432826 2.179928 2.684206 16 H 4.856231 4.185483 2.844241 2.167907 3.285690 17 S 4.930664 4.214343 2.997197 2.633360 3.699811 18 O 4.565782 3.469246 2.387049 2.890081 4.162431 19 O 6.335992 5.564135 4.264072 3.844101 4.918267 6 7 8 9 10 6 C 0.000000 7 H 2.159037 0.000000 8 H 3.412171 2.484629 0.000000 9 H 2.159176 4.307952 4.987018 0.000000 10 H 1.089567 2.484575 4.309153 2.484498 0.000000 11 C 4.294234 4.693805 2.777159 4.650523 5.382194 12 H 4.878534 5.427743 3.543027 4.958982 5.956005 13 H 4.866098 4.781408 2.485629 5.567602 5.935381 14 C 3.786271 5.357051 4.632621 2.754909 4.668079 15 H 4.070459 5.921431 5.557249 2.460255 4.764012 16 H 4.497719 5.932605 4.940484 3.526843 5.408183 17 S 4.718984 5.937021 4.861822 4.051089 5.624086 18 O 4.844253 5.468858 3.778895 4.864766 5.879765 19 O 6.062600 7.361517 6.156313 5.086994 6.941472 11 12 13 14 15 11 C 0.000000 12 H 1.106146 0.000000 13 H 1.108361 1.802962 0.000000 14 C 2.786012 2.820233 3.883499 0.000000 15 H 3.886073 3.883384 4.979180 1.102648 0.000000 16 H 2.811729 2.407184 3.898106 1.105938 1.748883 17 S 2.719474 3.096148 3.585431 1.848083 2.447952 18 O 1.434121 2.082042 1.995623 2.710393 3.690661 19 O 3.685692 3.718830 4.505240 2.645032 2.949240 16 17 18 19 16 H 0.000000 17 S 2.473132 0.000000 18 O 2.979244 1.703800 0.000000 19 O 2.847180 1.457404 2.609290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396915 0.7305910 0.6014664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9865351694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742884529315E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883252 0.000277266 0.001322806 2 6 -0.000047268 -0.000085590 -0.000293109 3 6 0.000200020 -0.000338788 -0.001267624 4 6 -0.000144289 -0.000434308 -0.001288903 5 6 -0.000749270 -0.000098391 -0.000317239 6 6 -0.001236858 0.000180867 0.001308158 7 1 -0.000078441 0.000041788 0.000231244 8 1 0.000024324 -0.000005887 -0.000039998 9 1 -0.000078545 -0.000011095 -0.000043463 10 1 -0.000134290 0.000052336 0.000226825 11 6 0.000084653 -0.000256510 -0.000813675 12 1 -0.000074489 -0.000003457 -0.000056206 13 1 0.000010323 -0.000031296 -0.000093152 14 6 -0.000239025 -0.000856565 -0.001201986 15 1 -0.000039709 -0.000066659 -0.000166244 16 1 -0.000067970 -0.000147329 -0.000077602 17 16 0.001650941 -0.000363370 0.000203766 18 8 0.001309149 -0.000004274 0.000494595 19 8 0.000493994 0.002151262 0.001871809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151262 RMS 0.000684575 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008108796 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.72271 # 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 -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07056 -6.72271 2 -0.07015 -6.45386 3 -0.06967 -6.18503 4 -0.06912 -5.91616 5 -0.06846 -5.64723 6 -0.06768 -5.37830 7 -0.06675 -5.10947 8 -0.06564 -4.84090 9 -0.06427 -4.57263 10 -0.06254 -4.30440 11 -0.06032 -4.03621 12 -0.05743 -3.76814 13 -0.05369 -3.49965 14 -0.04900 -3.23072 15 -0.04349 -2.96158 16 -0.03736 -2.69235 17 -0.03092 -2.42310 18 -0.02448 -2.15384 19 -0.01836 -1.88457 20 -0.01288 -1.61530 21 -0.00830 -1.34604 22 -0.00480 -1.07679 23 -0.00238 -0.80756 24 -0.00092 -0.53836 25 -0.00020 -0.26921 26 0.00000 0.00000 27 -0.00015 0.26921 28 -0.00050 0.53840 29 -0.00098 0.80763 30 -0.00151 1.07687 31 -0.00207 1.34611 32 -0.00262 1.61536 33 -0.00315 1.88462 34 -0.00365 2.15387 35 -0.00411 2.42313 36 -0.00454 2.69239 37 -0.00494 2.96166 38 -0.00531 3.23092 39 -0.00564 3.50020 40 -0.00595 3.76947 41 -0.00623 4.03875 42 -0.00649 4.30802 43 -0.00673 4.57730 44 -0.00695 4.84659 45 -0.00716 5.11587 46 -0.00734 5.38515 47 -0.00752 5.65444 48 -0.00768 5.92372 49 -0.00784 6.19301 50 -0.00798 6.46230 51 -0.00811 6.73159 -------------------------------------------------------------------------- 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 -3.092821 0.257185 -0.473741 2 6 0 -2.121921 1.193806 -0.104841 3 6 0 -0.876503 0.757877 0.355577 4 6 0 -0.618178 -0.624186 0.484191 5 6 0 -1.607207 -1.556816 0.147222 6 6 0 -2.834797 -1.112200 -0.349545 7 1 0 -4.050884 0.595667 -0.865065 8 1 0 -2.328341 2.258946 -0.201945 9 1 0 -1.414604 -2.622389 0.254129 10 1 0 -3.593489 -1.836461 -0.644485 11 6 0 0.275114 1.697637 0.585178 12 1 0 0.649821 1.672799 1.625628 13 1 0 0.055394 2.747402 0.305569 14 6 0 0.758336 -1.034128 0.841735 15 1 0 0.917270 -2.125097 0.860691 16 1 0 1.068011 -0.687583 1.845282 17 16 0 1.808464 -0.280230 -0.478976 18 8 0 1.337629 1.348750 -0.312622 19 8 0 3.186324 -0.473090 -0.045002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.418787 1.397528 0.000000 4 C 2.796124 2.431727 1.411867 0.000000 5 C 2.425540 2.809695 2.436214 1.400545 0.000000 6 C 1.399006 2.426054 2.798089 2.417990 1.396939 7 H 1.088847 2.157918 3.404846 3.884843 3.410201 8 H 2.159942 1.089294 2.161452 3.421679 3.898973 9 H 3.411474 3.897756 3.424331 2.163340 1.088105 10 H 2.159439 3.411634 3.887509 3.405290 2.156460 11 C 3.813030 2.544749 1.504024 2.489785 3.785023 12 H 4.518704 3.302500 2.186270 2.861265 4.208357 13 H 4.088981 2.706067 2.197531 3.442848 4.616882 14 C 4.269587 3.762389 2.473929 1.480094 2.520187 15 H 4.851475 4.602613 3.432826 2.179928 2.684206 16 H 4.856231 4.185483 2.844241 2.167907 3.285690 17 S 4.930664 4.214343 2.997197 2.633360 3.699811 18 O 4.565782 3.469246 2.387049 2.890081 4.162431 19 O 6.335992 5.564135 4.264072 3.844101 4.918267 6 7 8 9 10 6 C 0.000000 7 H 2.159037 0.000000 8 H 3.412171 2.484629 0.000000 9 H 2.159176 4.307952 4.987018 0.000000 10 H 1.089567 2.484575 4.309153 2.484498 0.000000 11 C 4.294234 4.693805 2.777159 4.650523 5.382194 12 H 4.878534 5.427743 3.543027 4.958982 5.956005 13 H 4.866098 4.781408 2.485629 5.567602 5.935381 14 C 3.786271 5.357051 4.632621 2.754909 4.668079 15 H 4.070459 5.921431 5.557249 2.460255 4.764012 16 H 4.497719 5.932605 4.940484 3.526843 5.408183 17 S 4.718984 5.937021 4.861822 4.051089 5.624086 18 O 4.844253 5.468858 3.778895 4.864766 5.879765 19 O 6.062600 7.361517 6.156313 5.086994 6.941472 11 12 13 14 15 11 C 0.000000 12 H 1.106146 0.000000 13 H 1.108361 1.802962 0.000000 14 C 2.786012 2.820233 3.883499 0.000000 15 H 3.886073 3.883384 4.979180 1.102648 0.000000 16 H 2.811729 2.407184 3.898106 1.105938 1.748883 17 S 2.719474 3.096148 3.585431 1.848083 2.447952 18 O 1.434121 2.082042 1.995623 2.710393 3.690661 19 O 3.685692 3.718830 4.505240 2.645032 2.949240 16 17 18 19 16 H 0.000000 17 S 2.473132 0.000000 18 O 2.979244 1.703800 0.000000 19 O 2.847180 1.457404 2.609290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396915 0.7305910 0.6014664 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15719 -1.11809 -1.07346 -1.00584 -0.98038 Alpha occ. eigenvalues -- -0.91628 -0.87263 -0.80588 -0.78594 -0.71938 Alpha occ. eigenvalues -- -0.65277 -0.62599 -0.61207 -0.58876 -0.56362 Alpha occ. eigenvalues -- -0.54578 -0.53683 -0.52267 -0.51866 -0.49411 Alpha occ. eigenvalues -- -0.48178 -0.46904 -0.46201 -0.44941 -0.40863 Alpha occ. eigenvalues -- -0.39825 -0.36870 -0.36116 -0.32253 Alpha virt. eigenvalues -- -0.01095 -0.00560 0.00713 0.03291 0.04530 Alpha virt. eigenvalues -- 0.08074 0.11613 0.12086 0.13056 0.15492 Alpha virt. eigenvalues -- 0.16160 0.16648 0.17091 0.17292 0.18466 Alpha virt. eigenvalues -- 0.18911 0.19339 0.19765 0.20249 0.20683 Alpha virt. eigenvalues -- 0.21132 0.21236 0.21357 0.21590 0.21959 Alpha virt. eigenvalues -- 0.23032 0.23537 0.26871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169638 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.115056 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113580 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.918226 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.204998 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.108747 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 S 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 0.848112 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849984 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843835 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853268 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.004799 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869407 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847319 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.608850 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.807820 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.799068 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.781360 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582079 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 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.673854 Mulliken charges: 1 1 C -0.169638 2 C -0.115056 3 C -0.113580 4 C 0.081774 5 C -0.204998 6 C -0.108747 7 H 0.151888 8 H 0.150016 9 H 0.156165 10 H 0.146732 11 C -0.004799 12 H 0.130593 13 H 0.152681 14 C -0.608850 15 H 0.192180 16 H 0.200932 17 S 1.218640 18 O -0.582079 19 O -0.673854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017751 2 C 0.034961 3 C -0.113580 4 C 0.081774 5 C -0.048833 6 C 0.037984 11 C 0.278475 14 C -0.215737 17 S 1.218640 18 O -0.582079 19 O -0.673854 APT charges: 1 1 C -0.169638 2 C -0.115056 3 C -0.113580 4 C 0.081774 5 C -0.204998 6 C -0.108747 7 H 0.151888 8 H 0.150016 9 H 0.156165 10 H 0.146732 11 C -0.004799 12 H 0.130593 13 H 0.152681 14 C -0.608850 15 H 0.192180 16 H 0.200932 17 S 1.218640 18 O -0.582079 19 O -0.673854 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017751 2 C 0.034961 3 C -0.113580 4 C 0.081774 5 C -0.048833 6 C 0.037984 11 C 0.278475 14 C -0.215737 17 S 1.218640 18 O -0.582079 19 O -0.673854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2041 Y= -0.4287 Z= 0.2516 Tot= 4.2334 N-N= 3.419865351694D+02 E-N=-6.121021287017D+02 KE=-3.438384840442D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.528 -8.405 97.581 13.144 -2.922 34.467 This type of calculation cannot be archived. ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 4 minutes 23.8 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 17:00:14 2018.