Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10027430/Gau-32412.inp" -scrdir="/home/scan-user-1/run/10027430/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32413. 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 3-Mar-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3767563.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=500,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=500,44=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=500,44=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=500,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71887 -1.13936 -0.45124 C -1.56583 -1.55526 0.12456 C -0.58476 -0.60654 0.64634 C -0.88532 0.81539 0.51382 C -2.13025 1.1975 -0.14341 C -3.0105 0.27186 -0.59301 H -3.45804 -1.8486 -0.82415 H -1.33739 -2.61444 0.23601 H -2.32751 2.26504 -0.24801 H -3.94742 0.55339 -1.06835 O 1.4595 1.18664 -0.55371 S 1.98398 -0.1685 -0.60383 O 3.25497 -0.65141 -0.16773 C 0.04307 1.76548 0.85123 H -0.06627 2.80503 0.56495 H 0.86729 1.59229 1.53355 C 0.63139 -1.04464 1.1057 H 1.24704 -0.46915 1.7892 H 0.88927 -2.09589 1.12557 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 = 500 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718871 -1.139362 -0.451237 2 6 0 -1.565831 -1.555261 0.124561 3 6 0 -0.584759 -0.606541 0.646341 4 6 0 -0.885320 0.815385 0.513817 5 6 0 -2.130249 1.197503 -0.143407 6 6 0 -3.010501 0.271861 -0.593008 7 1 0 -3.458039 -1.848599 -0.824152 8 1 0 -1.337387 -2.614443 0.236011 9 1 0 -2.327507 2.265042 -0.248014 10 1 0 -3.947421 0.553388 -1.068347 11 8 0 1.459496 1.186635 -0.553708 12 16 0 1.983984 -0.168497 -0.603831 13 8 0 3.254969 -0.651414 -0.167726 14 6 0 0.043066 1.765477 0.851230 15 1 0 -0.066274 2.805030 0.564946 16 1 0 0.867286 1.592291 1.533547 17 6 0 0.631390 -1.044643 1.105703 18 1 0 1.247035 -0.469154 1.789199 19 1 0 0.889267 -2.095887 1.125571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458253 1.461104 0.000000 4 C 2.848557 2.496914 1.459374 0.000000 5 C 2.429439 2.822780 2.503361 1.458700 0.000000 6 C 1.447998 2.437284 2.862132 2.457005 1.354178 7 H 1.090161 2.136950 3.458438 3.937747 3.391928 8 H 2.134636 1.089254 2.183229 3.470628 3.911971 9 H 3.432846 3.913269 3.476065 2.182154 1.090639 10 H 2.180725 3.397264 3.948808 3.456638 2.138343 11 O 4.783253 4.138918 2.972302 2.602998 3.613134 12 S 4.804447 3.880059 2.890200 3.232656 4.359456 13 O 6.000436 4.913500 3.925332 4.444996 5.693826 14 C 4.214594 3.760837 2.462237 1.370556 2.456663 15 H 4.860774 4.631927 3.451705 2.152240 2.710332 16 H 4.925629 4.220472 2.780365 2.171419 3.457347 17 C 3.695576 2.459909 1.371847 2.471931 3.770165 18 H 4.604035 3.444251 2.163439 2.797066 4.233055 19 H 4.052150 2.705883 2.149550 3.463944 4.644804 6 7 8 9 10 6 C 0.000000 7 H 2.179465 0.000000 8 H 3.437635 2.491511 0.000000 9 H 2.135011 4.304890 5.002399 0.000000 10 H 1.087669 2.463467 4.306830 2.495361 0.000000 11 O 4.562809 5.785148 4.784810 3.949405 5.468145 12 S 5.013872 5.699728 4.209453 4.963635 5.993201 13 O 6.347394 6.850447 5.010611 6.298905 7.357791 14 C 3.693370 5.303413 4.633340 2.660361 4.591070 15 H 4.052934 5.923675 5.576254 2.462857 4.775022 16 H 4.615518 6.008902 4.923494 3.719309 5.570509 17 C 4.228732 4.592833 2.663967 4.641297 5.314669 18 H 4.934635 5.556095 3.700526 4.939981 6.016106 19 H 4.875237 4.770916 2.453203 5.590355 5.935106 11 12 13 14 15 11 O 0.000000 12 S 1.453954 0.000000 13 O 2.598294 1.427865 0.000000 14 C 2.077302 3.102357 4.146800 0.000000 15 H 2.489691 3.796243 4.849172 1.083782 0.000000 16 H 2.207239 2.985929 3.691825 1.083923 1.811203 17 C 2.901380 2.349393 2.942689 2.882300 3.949574 18 H 2.876802 2.521920 2.809728 2.706086 3.734147 19 H 3.730964 2.811418 3.058703 3.962506 5.024574 16 17 18 19 16 H 0.000000 17 C 2.681813 0.000000 18 H 2.111663 1.085068 0.000000 19 H 3.710739 1.082594 1.792947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112587 0.6908323 0.5919290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3133901559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777214619E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-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 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02281 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22269 0.23447 0.27920 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795503 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142600 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069766 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221151 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839416 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856681 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845516 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638767 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801880 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633124 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089122 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852415 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543443 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821434 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823317 Mulliken charges: 1 1 C -0.055109 2 C -0.259790 3 C 0.204497 4 C -0.142600 5 C -0.069766 6 C -0.221151 7 H 0.141270 8 H 0.160584 9 H 0.143319 10 H 0.154484 11 O -0.638767 12 S 1.198120 13 O -0.633124 14 C -0.089122 15 H 0.147763 16 H 0.147585 17 C -0.543443 18 H 0.178566 19 H 0.176683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086162 2 C -0.099205 3 C 0.204497 4 C -0.142600 5 C 0.073553 6 C -0.066667 11 O -0.638767 12 S 1.198120 13 O -0.633124 14 C 0.206225 17 C -0.188194 APT charges: 1 1 C -0.055109 2 C -0.259790 3 C 0.204497 4 C -0.142600 5 C -0.069766 6 C -0.221151 7 H 0.141270 8 H 0.160584 9 H 0.143319 10 H 0.154484 11 O -0.638767 12 S 1.198120 13 O -0.633124 14 C -0.089122 15 H 0.147763 16 H 0.147585 17 C -0.543443 18 H 0.178566 19 H 0.176683 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086162 2 C -0.099205 3 C 0.204497 4 C -0.142600 5 C 0.073553 6 C -0.066667 11 O -0.638767 12 S 1.198120 13 O -0.633124 14 C 0.206225 17 C -0.188194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8193 Y= 0.5590 Z= -0.3807 Tot= 2.8993 N-N= 3.373133901559D+02 E-N=-6.031437189929D+02 KE=-3.430465698149D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.257 -14.942 106.603 18.813 -1.833 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001010 -0.000002162 0.000000566 2 6 -0.000001831 -0.000000819 -0.000001838 3 6 0.000013261 -0.000002445 -0.000003106 4 6 0.000005171 0.000010069 0.000004800 5 6 -0.000001807 -0.000000197 -0.000002368 6 6 0.000000804 0.000002665 0.000000359 7 1 -0.000000035 -0.000000023 0.000000018 8 1 0.000000015 0.000000086 0.000000048 9 1 -0.000000094 -0.000000155 -0.000000002 10 1 0.000000049 -0.000000039 0.000000059 11 8 -0.000003058 -0.000012979 0.000003936 12 16 -0.000009089 0.000000048 0.000014955 13 8 -0.000005049 -0.000000351 0.000000581 14 6 -0.000003444 -0.000001163 0.000001127 15 1 -0.000000811 -0.000002316 -0.000002163 16 1 -0.000000032 0.000000693 -0.000001983 17 6 -0.000003525 0.000004224 -0.000001175 18 1 0.000003388 -0.000000711 -0.000006870 19 1 0.000005075 0.000005576 -0.000006946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014955 RMS 0.000004441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766081 -1.139506 -0.433707 2 6 0 -1.614323 -1.555113 0.141538 3 6 0 -0.632145 -0.606742 0.667654 4 6 0 -0.934155 0.819649 0.535361 5 6 0 -2.180612 1.199011 -0.125837 6 6 0 -3.058416 0.273475 -0.575778 7 1 0 -3.505775 -1.847753 -0.807306 8 1 0 -1.385192 -2.614268 0.252725 9 1 0 -2.377747 2.266602 -0.230807 10 1 0 -3.995230 0.553156 -1.052589 11 8 0 1.424372 1.184784 -0.548056 12 16 0 1.942552 -0.165516 -0.591665 13 8 0 3.208443 -0.653142 -0.150533 14 6 0 -0.020869 1.772081 0.885008 15 1 0 -0.134444 2.813399 0.608286 16 1 0 0.820971 1.595447 1.544427 17 6 0 0.573244 -1.047593 1.138166 18 1 0 1.201524 -0.465061 1.803884 19 1 0 0.834124 -2.097917 1.157492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352842 0.000000 3 C 2.459780 1.463174 0.000000 4 C 2.851900 2.501443 1.464002 0.000000 5 C 2.430272 2.824424 2.507613 1.461079 0.000000 6 C 1.449883 2.437967 2.864908 2.458744 1.352629 7 H 1.090108 2.136243 3.460255 3.940940 3.391641 8 H 2.133767 1.089345 2.183897 3.474924 3.913707 9 H 3.434173 3.914966 3.480009 2.182807 1.090702 10 H 2.181497 3.396977 3.951575 3.458726 2.137484 11 O 4.793255 4.149245 2.986097 2.621023 3.629653 12 S 4.810908 3.888435 2.899936 3.242866 4.367999 13 O 6.000972 4.915071 3.927047 4.449795 5.698508 14 C 4.213376 3.763251 2.465704 1.365090 2.452490 15 H 4.861761 4.635924 3.456674 2.149394 2.707764 16 H 4.925436 4.221940 2.780272 2.168074 3.457809 17 C 3.691927 2.456887 1.367002 2.474312 3.772090 18 H 4.604734 3.446824 2.161812 2.796561 4.234596 19 H 4.051165 2.705862 2.147904 3.467859 4.648151 6 7 8 9 10 6 C 0.000000 7 H 2.180216 0.000000 8 H 3.438773 2.491602 0.000000 9 H 2.134214 4.304964 5.004184 0.000000 10 H 1.087745 2.462537 4.306822 2.495491 0.000000 11 O 4.574565 5.793948 4.792462 3.965739 5.479561 12 S 5.020225 5.706197 4.217020 4.970956 5.998850 13 O 6.349250 6.851216 5.010999 6.303719 7.359468 14 C 3.688687 5.302046 4.636940 2.654142 4.586459 15 H 4.050041 5.924197 5.581250 2.456720 4.772094 16 H 4.614382 6.008910 4.925174 3.719369 5.570157 17 C 4.227503 4.589500 2.659689 4.643956 5.313451 18 H 4.935111 5.557770 3.703550 4.940964 6.016847 19 H 4.876433 4.770507 2.451649 5.593972 5.935934 11 12 13 14 15 11 O 0.000000 12 S 1.446970 0.000000 13 O 2.592085 1.426483 0.000000 14 C 2.118328 3.128877 4.169234 0.000000 15 H 2.533657 3.824621 4.875203 1.083429 0.000000 16 H 2.216128 2.986942 3.691757 1.083848 1.809029 17 C 2.924256 2.376001 2.959832 2.892684 3.960916 18 H 2.881539 2.525372 2.807640 2.709867 3.736651 19 H 3.746119 2.832373 3.071757 3.972675 5.035948 16 17 18 19 16 H 0.000000 17 C 2.685531 0.000000 18 H 2.111357 1.085016 0.000000 19 H 3.713600 1.082410 1.794164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973073 0.6881738 0.5905090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9601094134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.090160 0.002148 0.034685 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387185033105E-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=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-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=2.27D-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 -0.000076984 0.000006789 -0.000123408 2 6 0.000053634 -0.000054705 -0.000017930 3 6 -0.000374549 0.000070054 0.000133015 4 6 -0.000479980 -0.000061745 0.000214522 5 6 -0.000126830 0.000081452 0.000057280 6 6 -0.000089415 -0.000127076 -0.000125347 7 1 0.000001547 -0.000001292 -0.000015626 8 1 -0.000000590 -0.000007198 -0.000016483 9 1 -0.000022687 0.000002190 -0.000011783 10 1 0.000001267 -0.000012147 -0.000024835 11 8 0.001259293 0.000154100 -0.001505159 12 16 0.001732022 0.000020801 -0.001554479 13 8 0.000155605 -0.000419746 -0.000114692 14 6 -0.000926005 0.000625096 0.001409547 15 1 -0.000208143 0.000047750 0.000264234 16 1 -0.000164413 0.000090453 -0.000074220 17 6 -0.000573034 -0.000324184 0.001382050 18 1 -0.000077542 -0.000062693 -0.000026503 19 1 -0.000083194 -0.000027897 0.000149817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732022 RMS 0.000526811 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 = 0.000003318 at pt 18 Maximum DWI gradient std dev = 0.071532177 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.26925 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765917 -1.140611 -0.434786 2 6 0 -1.615147 -1.555822 0.140458 3 6 0 -0.632889 -0.607527 0.670706 4 6 0 -0.936413 0.822255 0.538877 5 6 0 -2.183695 1.199297 -0.125909 6 6 0 -3.059033 0.273529 -0.577017 7 1 0 -3.505544 -1.848273 -0.809478 8 1 0 -1.385156 -2.614937 0.250916 9 1 0 -2.380975 2.266846 -0.231493 10 1 0 -3.995350 0.551681 -1.055851 11 8 0 1.436253 1.183226 -0.560677 12 16 0 1.949378 -0.163965 -0.598236 13 8 0 3.209865 -0.656902 -0.151557 14 6 0 -0.036168 1.777259 0.900302 15 1 0 -0.157086 2.820713 0.635974 16 1 0 0.819827 1.598639 1.539820 17 6 0 0.563026 -1.050819 1.152879 18 1 0 1.201276 -0.462636 1.803255 19 1 0 0.825080 -2.100632 1.173829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351879 0.000000 3 C 2.460915 1.464669 0.000000 4 C 2.854461 2.504928 1.467577 0.000000 5 C 2.430959 2.825752 2.510818 1.462810 0.000000 6 C 1.451186 2.438463 2.866923 2.460048 1.351578 7 H 1.090058 2.135769 3.461581 3.943376 3.391494 8 H 2.133150 1.089414 2.184451 3.478302 3.915105 9 H 3.435152 3.916328 3.483072 2.183363 1.090747 10 H 2.181990 3.396776 3.953594 3.460269 2.136889 11 O 4.803572 4.159930 3.000742 2.639860 3.645998 12 S 4.818149 3.897277 2.911196 3.254757 4.377655 13 O 6.002013 4.916713 3.930053 4.456033 5.704088 14 C 4.212833 3.765629 2.469007 1.361287 2.449289 15 H 4.862573 4.639561 3.461275 2.147234 2.704921 16 H 4.925457 4.223498 2.780811 2.165419 3.457639 17 C 3.689255 2.454478 1.363529 2.476635 3.773963 18 H 4.605117 3.448505 2.160514 2.796303 4.235767 19 H 4.050252 2.705436 2.146665 3.471208 4.650976 6 7 8 9 10 6 C 0.000000 7 H 2.180700 0.000000 8 H 3.439560 2.491637 0.000000 9 H 2.133650 4.304988 5.005615 0.000000 10 H 1.087814 2.461786 4.306765 2.495508 0.000000 11 O 4.586438 5.802865 4.800529 3.981686 5.490569 12 S 5.027527 5.712940 4.224623 4.979488 6.005110 13 O 6.351834 6.851930 5.010998 6.309690 7.361626 14 C 3.685293 5.301358 4.640352 2.649297 4.582979 15 H 4.047319 5.924604 5.585939 2.450501 4.768967 16 H 4.613293 6.009096 4.927215 3.718761 5.569520 17 C 4.226789 4.586942 2.656203 4.646561 5.312747 18 H 4.935369 5.558823 3.705643 4.941942 6.017329 19 H 4.877339 4.769853 2.449780 5.597194 5.936563 11 12 13 14 15 11 O 0.000000 12 S 1.442093 0.000000 13 O 2.588272 1.425250 0.000000 14 C 2.157628 3.155371 4.191454 0.000000 15 H 2.579159 3.856004 4.904117 1.083183 0.000000 16 H 2.228146 2.992314 3.696012 1.083336 1.806864 17 C 2.947839 2.403099 2.976992 2.901871 3.971713 18 H 2.890026 2.532986 2.809530 2.713618 3.740062 19 H 3.763744 2.855685 3.086779 3.981784 5.047135 16 17 18 19 16 H 0.000000 17 C 2.689851 0.000000 18 H 2.112760 1.084579 0.000000 19 H 3.717335 1.082228 1.794639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828644 0.6852790 0.5889581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5779900289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000380 0.000093 0.000332 Rot= 1.000000 -0.000050 0.000035 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422904633785E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=8.72D-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=2.31D-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 -0.000042728 -0.000073508 -0.000187578 2 6 -0.000021249 -0.000079752 -0.000084888 3 6 -0.000354259 0.000027612 0.000337156 4 6 -0.000536476 0.000120126 0.000423248 5 6 -0.000333427 0.000067418 0.000063570 6 6 -0.000119487 -0.000100753 -0.000189148 7 1 0.000004354 -0.000005161 -0.000028145 8 1 0.000000699 -0.000007734 -0.000023036 9 1 -0.000038771 0.000001837 -0.000009238 10 1 0.000001152 -0.000018558 -0.000039082 11 8 0.002051427 -0.000005489 -0.002300959 12 16 0.002647119 0.000332719 -0.002444622 13 8 0.000258824 -0.000716440 -0.000190694 14 6 -0.001748922 0.000805019 0.002085426 15 1 -0.000285872 0.000048101 0.000369603 16 1 -0.000131137 0.000087805 -0.000062821 17 6 -0.001160202 -0.000416548 0.002058201 18 1 -0.000065826 -0.000028445 -0.000001467 19 1 -0.000125220 -0.000038250 0.000224474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647119 RMS 0.000819819 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 = 0.000002069 at pt 14 Maximum DWI gradient std dev = 0.038851399 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.53849 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765797 -1.141670 -0.436089 2 6 0 -1.615948 -1.556402 0.139483 3 6 0 -0.634077 -0.608045 0.673847 4 6 0 -0.939109 0.824584 0.542505 5 6 0 -2.186937 1.199492 -0.125679 6 6 0 -3.059775 0.273386 -0.578357 7 1 0 -3.505053 -1.848926 -0.812135 8 1 0 -1.384987 -2.615459 0.249046 9 1 0 -2.384501 2.266966 -0.231856 10 1 0 -3.995442 0.550142 -1.059407 11 8 0 1.447929 1.182214 -0.573240 12 16 0 1.956528 -0.162476 -0.605018 13 8 0 3.211430 -0.661089 -0.152613 14 6 0 -0.050895 1.782097 0.915319 15 1 0 -0.180109 2.827612 0.664289 16 1 0 0.817560 1.602147 1.536724 17 6 0 0.552918 -1.053560 1.167735 18 1 0 1.199898 -0.460366 1.804113 19 1 0 0.815216 -2.103086 1.191523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351087 0.000000 3 C 2.461898 1.465946 0.000000 4 C 2.856675 2.507914 1.470619 0.000000 5 C 2.431558 2.826887 2.513525 1.464275 0.000000 6 C 1.452256 2.438864 2.868615 2.461174 1.350717 7 H 1.090010 2.135384 3.462721 3.945476 3.391387 8 H 2.132627 1.089472 2.184956 3.481210 3.916299 9 H 3.435972 3.917488 3.485681 2.183864 1.090782 10 H 2.182379 3.396594 3.955293 3.461591 2.136397 11 O 4.814014 4.170772 3.015792 2.659086 3.662358 12 S 4.825734 3.906392 2.923227 3.267385 4.387827 13 O 6.003212 4.918382 3.933671 4.462890 5.710066 14 C 4.212530 3.767876 2.472082 1.358214 2.446586 15 H 4.863313 4.642912 3.465533 2.145468 2.702255 16 H 4.925543 4.225006 2.781502 2.163091 3.457270 17 C 3.686988 2.452373 1.360649 2.478806 3.775708 18 H 4.605368 3.449823 2.159346 2.796087 4.236730 19 H 4.049332 2.704850 2.145597 3.474209 4.653489 6 7 8 9 10 6 C 0.000000 7 H 2.181086 0.000000 8 H 3.440195 2.491658 0.000000 9 H 2.133171 4.304990 5.006833 0.000000 10 H 1.087876 2.461128 4.306687 2.495487 0.000000 11 O 4.598412 5.811791 4.808730 3.997594 5.501469 12 S 5.035274 5.719780 4.232289 4.988584 6.011675 13 O 6.354724 6.852523 5.010782 6.316188 7.363991 14 C 3.682477 5.300909 4.643514 2.645152 4.580034 15 H 4.044839 5.924955 5.590276 2.444738 4.766001 16 H 4.612256 6.009329 4.929252 3.717937 5.568806 17 C 4.226249 4.584716 2.653110 4.648998 5.312212 18 H 4.935522 5.559624 3.707329 4.942816 6.017677 19 H 4.878079 4.769064 2.447791 5.600139 5.937064 11 12 13 14 15 11 O 0.000000 12 S 1.438010 0.000000 13 O 2.585465 1.424101 0.000000 14 C 2.195938 3.181593 4.213360 0.000000 15 H 2.624752 3.888056 4.933650 1.082966 0.000000 16 H 2.241798 2.999700 3.702257 1.082931 1.805063 17 C 2.971654 2.430392 2.994167 2.910198 3.981744 18 H 2.900241 2.542664 2.813419 2.717182 3.743584 19 H 3.782579 2.880298 3.102885 3.990123 5.057710 16 17 18 19 16 H 0.000000 17 C 2.694247 0.000000 18 H 2.114625 1.084177 0.000000 19 H 3.721279 1.082068 1.794930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684403 0.6822779 0.5873593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1879829244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000053 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470596396758E-02 A.U. after 15 cycles NFock= 14 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=1.42D-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=6.63D-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 -0.000030209 -0.000112658 -0.000254458 2 6 -0.000057830 -0.000074864 -0.000107067 3 6 -0.000396421 0.000034919 0.000455958 4 6 -0.000628168 0.000192119 0.000557146 5 6 -0.000472334 0.000048201 0.000110280 6 6 -0.000154231 -0.000113845 -0.000238976 7 1 0.000009194 -0.000008929 -0.000040680 8 1 0.000003170 -0.000006146 -0.000027187 9 1 -0.000051488 0.000000186 -0.000003772 10 1 0.000001338 -0.000022873 -0.000050587 11 8 0.002432894 0.000010001 -0.002718432 12 16 0.003259547 0.000465373 -0.002989750 13 8 0.000339490 -0.000964623 -0.000236314 14 6 -0.002117694 0.000857478 0.002421852 15 1 -0.000329581 0.000044313 0.000427687 16 1 -0.000128832 0.000088911 -0.000041815 17 6 -0.001454731 -0.000390558 0.002440908 18 1 -0.000072149 -0.000012348 0.000022583 19 1 -0.000151965 -0.000034656 0.000272622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259547 RMS 0.000986518 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 = 0.021750845 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.80776 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765684 -1.142710 -0.437663 2 6 0 -1.616723 -1.556837 0.138609 3 6 0 -0.635698 -0.608278 0.677119 4 6 0 -0.942288 0.826689 0.546314 5 6 0 -2.190429 1.199586 -0.125092 6 6 0 -3.060663 0.273040 -0.579817 7 1 0 -3.504230 -1.849751 -0.815374 8 1 0 -1.384651 -2.615807 0.247146 9 1 0 -2.388464 2.266954 -0.231746 10 1 0 -3.995529 0.548502 -1.063282 11 8 0 1.459406 1.181680 -0.585714 12 16 0 1.964030 -0.161021 -0.611994 13 8 0 3.213114 -0.665815 -0.153717 14 6 0 -0.065075 1.786548 0.930045 15 1 0 -0.203142 2.833953 0.692774 16 1 0 0.814170 1.605810 1.535215 17 6 0 0.542949 -1.055658 1.182657 18 1 0 1.197454 -0.457990 1.806344 19 1 0 0.804839 -2.105038 1.210249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350445 0.000000 3 C 2.462762 1.467027 0.000000 4 C 2.858587 2.510435 1.473173 0.000000 5 C 2.432071 2.827816 2.515771 1.465502 0.000000 6 C 1.453124 2.439170 2.870028 2.462156 1.350025 7 H 1.089964 2.135080 3.463707 3.947287 3.391315 8 H 2.132189 1.089520 2.185401 3.483671 3.917277 9 H 3.436642 3.918434 3.487862 2.184300 1.090810 10 H 2.182685 3.396426 3.956716 3.462726 2.136000 11 O 4.824531 4.181709 3.031197 2.678738 3.678830 12 S 4.833663 3.915801 2.936058 3.280843 4.398620 13 O 6.004505 4.920030 3.937887 4.470456 5.716539 14 C 4.212418 3.769907 2.474828 1.355758 2.444375 15 H 4.863987 4.645896 3.469338 2.144038 2.699884 16 H 4.925644 4.226356 2.782199 2.161041 3.456769 17 C 3.685114 2.450591 1.358281 2.480744 3.777260 18 H 4.605526 3.450854 2.158282 2.795813 4.237423 19 H 4.048497 2.704237 2.144683 3.476821 4.655675 6 7 8 9 10 6 C 0.000000 7 H 2.181394 0.000000 8 H 3.440686 2.491667 0.000000 9 H 2.132768 4.304976 5.007827 0.000000 10 H 1.087930 2.460579 4.306594 2.495434 0.000000 11 O 4.610497 5.820653 4.816972 4.013629 5.512286 12 S 5.043509 5.726695 4.240019 4.998385 6.018590 13 O 6.357931 6.852897 5.010250 6.323361 7.366574 14 C 3.680208 5.300655 4.646327 2.641719 4.577617 15 H 4.042671 5.925266 5.594143 2.439643 4.763321 16 H 4.611286 6.009555 4.931124 3.717005 5.568060 17 C 4.225845 4.582834 2.650450 4.651179 5.311812 18 H 4.935557 5.560237 3.708711 4.943474 6.017877 19 H 4.878698 4.768270 2.445878 5.602753 5.937487 11 12 13 14 15 11 O 0.000000 12 S 1.434636 0.000000 13 O 2.583670 1.423041 0.000000 14 C 2.233256 3.207519 4.234991 0.000000 15 H 2.669945 3.920322 4.963439 1.082783 0.000000 16 H 2.257113 3.009049 3.710486 1.082575 1.803598 17 C 2.995449 2.457768 3.011255 2.917472 3.990704 18 H 2.911886 2.554249 2.819205 2.720262 3.746811 19 H 3.802164 2.905769 3.119544 3.997462 5.067291 16 17 18 19 16 H 0.000000 17 C 2.698383 0.000000 18 H 2.116527 1.083776 0.000000 19 H 3.725061 1.081917 1.795061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541265 0.6791696 0.5857144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7923280206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524206412985E-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=6.77D-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=3.54D-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 -0.000016180 -0.000134906 -0.000314304 2 6 -0.000077192 -0.000056928 -0.000108421 3 6 -0.000441639 0.000057779 0.000535040 4 6 -0.000704222 0.000221603 0.000643115 5 6 -0.000571827 0.000025348 0.000167292 6 6 -0.000182584 -0.000132548 -0.000271368 7 1 0.000015034 -0.000012167 -0.000051939 8 1 0.000005932 -0.000003569 -0.000028564 9 1 -0.000061601 -0.000001770 0.000004247 10 1 0.000001280 -0.000025679 -0.000057877 11 8 0.002579052 0.000054992 -0.002875134 12 16 0.003612346 0.000538151 -0.003265990 13 8 0.000383653 -0.001150142 -0.000266065 14 6 -0.002243635 0.000824704 0.002523116 15 1 -0.000341569 0.000033685 0.000445405 16 1 -0.000127755 0.000085560 -0.000015121 17 6 -0.001584209 -0.000299947 0.002593180 18 1 -0.000079328 0.000001524 0.000045770 19 1 -0.000165556 -0.000025689 0.000297617 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612346 RMS 0.001063015 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 = 0.015062717 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.07705 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765538 -1.143751 -0.439529 2 6 0 -1.617476 -1.557138 0.137839 3 6 0 -0.637728 -0.608247 0.680575 4 6 0 -0.945939 0.828620 0.550333 5 6 0 -2.194208 1.199585 -0.124148 6 6 0 -3.061692 0.272511 -0.581385 7 1 0 -3.503031 -1.850746 -0.819246 8 1 0 -1.384151 -2.615987 0.245264 9 1 0 -2.392923 2.266820 -0.231079 10 1 0 -3.995639 0.546746 -1.067422 11 8 0 1.470745 1.181518 -0.598070 12 16 0 1.971861 -0.159567 -0.619129 13 8 0 3.214873 -0.671071 -0.154886 14 6 0 -0.078769 1.790597 0.944458 15 1 0 -0.225804 2.839641 0.720941 16 1 0 0.809770 1.609467 1.535211 17 6 0 0.533110 -1.057085 1.197560 18 1 0 1.194076 -0.455354 1.809749 19 1 0 0.794163 -2.106399 1.229679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.463528 1.467945 0.000000 4 C 2.860247 2.512559 1.475311 0.000000 5 C 2.432510 2.828565 2.517632 1.466532 0.000000 6 C 1.453832 2.439397 2.871215 2.463017 1.349466 7 H 1.089920 2.134839 3.464568 3.948857 3.391268 8 H 2.131818 1.089560 2.185786 3.485744 3.918067 9 H 3.437192 3.919193 3.489675 2.184671 1.090831 10 H 2.182929 3.396269 3.957912 3.463706 2.135677 11 O 4.835091 4.192721 3.046942 2.698839 3.695513 12 S 4.841882 3.925499 2.949661 3.295104 4.410038 13 O 6.005811 4.921626 3.942649 4.478701 5.723501 14 C 4.212427 3.771682 2.477201 1.353780 2.442601 15 H 4.864602 4.648486 3.472642 2.142874 2.697884 16 H 4.925712 4.227477 2.782789 2.159218 3.456207 17 C 3.683564 2.449098 1.356315 2.482412 3.778589 18 H 4.605614 3.451672 2.157294 2.795421 4.237836 19 H 4.047767 2.703666 2.143895 3.479052 4.657547 6 7 8 9 10 6 C 0.000000 7 H 2.181646 0.000000 8 H 3.441062 2.491672 0.000000 9 H 2.132425 4.304955 5.008625 0.000000 10 H 1.087978 2.460127 4.306494 2.495361 0.000000 11 O 4.622722 5.829408 4.825214 4.029950 5.523096 12 S 5.052204 5.733636 4.247822 5.008919 6.025853 13 O 6.361408 6.852974 5.009375 6.331223 7.369348 14 C 3.678397 5.300529 4.648750 2.638936 4.575664 15 H 4.040850 5.925549 5.597491 2.435338 4.761016 16 H 4.610385 6.009726 4.932719 3.716065 5.567319 17 C 4.225525 4.581249 2.648194 4.653066 5.311496 18 H 4.935470 5.560715 3.709879 4.943862 6.017929 19 H 4.879219 4.767529 2.444137 5.605032 5.937850 11 12 13 14 15 11 O 0.000000 12 S 1.431806 0.000000 13 O 2.582727 1.422054 0.000000 14 C 2.269662 3.233114 4.256342 0.000000 15 H 2.714303 3.952311 4.993038 1.082622 0.000000 16 H 2.273965 3.020119 3.720458 1.082266 1.802436 17 C 3.019071 2.485136 3.028196 2.923654 3.998448 18 H 2.924635 2.567467 2.826650 2.722712 3.749474 19 H 3.822150 2.931760 3.136403 4.003741 5.075673 16 17 18 19 16 H 0.000000 17 C 2.702046 0.000000 18 H 2.118148 1.083389 0.000000 19 H 3.728439 1.081777 1.795094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400061 0.6759675 0.5840310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3939922238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579764024394E-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 0.000001236 -0.000146780 -0.000365584 2 6 -0.000085473 -0.000035382 -0.000097379 3 6 -0.000483114 0.000085236 0.000587640 4 6 -0.000763144 0.000226945 0.000695008 5 6 -0.000641905 0.000003987 0.000223850 6 6 -0.000203821 -0.000150771 -0.000289032 7 1 0.000021230 -0.000014677 -0.000061680 8 1 0.000008485 -0.000000828 -0.000027854 9 1 -0.000069685 -0.000003595 0.000013405 10 1 0.000000847 -0.000027465 -0.000061497 11 8 0.002585573 0.000102675 -0.002864070 12 16 0.003773762 0.000573286 -0.003351360 13 8 0.000397363 -0.001278343 -0.000285778 14 6 -0.002223639 0.000747948 0.002478738 15 1 -0.000331857 0.000021979 0.000434389 16 1 -0.000126767 0.000078844 0.000011227 17 6 -0.001605379 -0.000182336 0.002591527 18 1 -0.000085361 0.000013470 0.000064435 19 1 -0.000168352 -0.000014193 0.000304014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773762 RMS 0.001080155 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 = 0.011750220 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.34634 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765318 -1.144807 -0.441704 2 6 0 -1.618211 -1.557319 0.137177 3 6 0 -0.640154 -0.607973 0.684262 4 6 0 -0.950060 0.830417 0.554585 5 6 0 -2.198308 1.199499 -0.122845 6 6 0 -3.062858 0.271813 -0.583050 7 1 0 -3.501414 -1.851911 -0.823801 8 1 0 -1.383492 -2.616011 0.243443 9 1 0 -2.397937 2.266577 -0.229787 10 1 0 -3.995801 0.544858 -1.071772 11 8 0 1.482014 1.181653 -0.610281 12 16 0 1.979995 -0.158095 -0.626389 13 8 0 3.216669 -0.676845 -0.156134 14 6 0 -0.092029 1.794256 0.958533 15 1 0 -0.247799 2.844649 0.748374 16 1 0 0.804454 1.613004 1.536624 17 6 0 0.523406 -1.057829 1.212364 18 1 0 1.189878 -0.452351 1.814153 19 1 0 0.783394 -2.107107 1.249489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464206 1.468725 0.000000 4 C 2.861690 2.514346 1.477100 0.000000 5 C 2.432888 2.829164 2.519171 1.467398 0.000000 6 C 1.454415 2.439561 2.872211 2.463771 1.349013 7 H 1.089876 2.134647 3.465320 3.950220 3.391243 8 H 2.131504 1.089594 2.186112 3.487483 3.918700 9 H 3.437648 3.919798 3.491178 2.184982 1.090845 10 H 2.183127 3.396122 3.958919 3.464552 2.135415 11 O 4.845685 4.203814 3.063038 2.719423 3.712504 12 S 4.850330 3.935472 2.964013 3.310147 4.422084 13 O 6.007055 4.923142 3.947923 4.487604 5.730947 14 C 4.212509 3.773183 2.479188 1.352175 2.441214 15 H 4.865178 4.650689 3.475436 2.141928 2.696299 16 H 4.925706 4.228321 2.783191 2.157582 3.455634 17 C 3.682284 2.447864 1.354671 2.483797 3.779688 18 H 4.605645 3.452327 2.156361 2.794877 4.237969 19 H 4.047162 2.703185 2.143216 3.480919 4.659130 6 7 8 9 10 6 C 0.000000 7 H 2.181856 0.000000 8 H 3.441350 2.491677 0.000000 9 H 2.132134 4.304934 5.009263 0.000000 10 H 1.088019 2.459758 4.306395 2.495281 0.000000 11 O 4.635128 5.838035 4.833448 4.046709 5.533980 12 S 5.061330 5.740542 4.255702 5.020220 6.033460 13 O 6.365114 6.852678 5.008145 6.339792 7.372291 14 C 3.676973 5.300486 4.650773 2.636741 4.574119 15 H 4.039398 5.925827 5.600318 2.431885 4.759149 16 H 4.609546 6.009804 4.933963 3.715195 5.566607 17 C 4.225251 4.579925 2.646318 4.654645 5.311225 18 H 4.935257 5.561096 3.710901 4.943954 6.017829 19 H 4.879663 4.766890 2.442644 5.606981 5.938171 11 12 13 14 15 11 O 0.000000 12 S 1.429394 0.000000 13 O 2.582497 1.421128 0.000000 14 C 2.305227 3.258364 4.277419 0.000000 15 H 2.757491 3.983655 5.022111 1.082476 0.000000 16 H 2.292237 3.032707 3.731973 1.082000 1.801534 17 C 3.042407 2.512406 3.044931 2.928751 4.004919 18 H 2.938230 2.582076 2.835545 2.724449 3.751401 19 H 3.842233 2.957941 3.153134 4.008947 5.082751 16 17 18 19 16 H 0.000000 17 C 2.705084 0.000000 18 H 2.119261 1.083023 0.000000 19 H 3.731235 1.081645 1.795074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261322 0.6726835 0.5823131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9950428910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634752950856E-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 0.000021867 -0.000152366 -0.000407061 2 6 -0.000087209 -0.000015296 -0.000079712 3 6 -0.000516422 0.000110695 0.000621830 4 6 -0.000804252 0.000220263 0.000722613 5 6 -0.000689598 -0.000013897 0.000273900 6 6 -0.000217874 -0.000165283 -0.000294634 7 1 0.000027328 -0.000016377 -0.000069720 8 1 0.000010584 0.000001646 -0.000025711 9 1 -0.000076014 -0.000005141 0.000022571 10 1 0.000000108 -0.000028521 -0.000062186 11 8 0.002514388 0.000141869 -0.002749133 12 16 0.003795680 0.000582824 -0.003305855 13 8 0.000388045 -0.001356053 -0.000298586 14 6 -0.002122299 0.000654260 0.002347913 15 1 -0.000308967 0.000012097 0.000404763 16 1 -0.000124520 0.000070096 0.000034228 17 6 -0.001558744 -0.000062095 0.002490669 18 1 -0.000089097 0.000023639 0.000077708 19 1 -0.000163002 -0.000002359 0.000296404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795680 RMS 0.001059317 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= -0.0000079171 Current lowest Hessian eigenvalue = 0.0000445825 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 = 0.009888672 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.61564 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764992 -1.145890 -0.444203 2 6 0 -1.618929 -1.557396 0.136632 3 6 0 -0.642965 -0.607477 0.688215 4 6 0 -0.954647 0.832114 0.559090 5 6 0 -2.202753 1.199338 -0.121183 6 6 0 -3.064157 0.270959 -0.584798 7 1 0 -3.499340 -1.853239 -0.829080 8 1 0 -1.382682 -2.615895 0.241721 9 1 0 -2.403553 2.266235 -0.227825 10 1 0 -3.996036 0.542824 -1.076281 11 8 0 1.493281 1.182030 -0.622320 12 16 0 1.988402 -0.156600 -0.633742 13 8 0 3.218470 -0.683117 -0.157473 14 6 0 -0.104906 1.797556 0.972244 15 1 0 -0.268925 2.849007 0.774738 16 1 0 0.798309 1.616352 1.539344 17 6 0 0.513849 -1.057905 1.226993 18 1 0 1.184964 -0.448921 1.819400 19 1 0 0.772718 -2.107133 1.269370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464804 1.469386 0.000000 4 C 2.862944 2.515850 1.478595 0.000000 5 C 2.433218 2.829647 2.520446 1.468126 0.000000 6 C 1.454898 2.439678 2.873045 2.464429 1.348646 7 H 1.089835 2.134495 3.465975 3.951405 3.391236 8 H 2.131241 1.089622 2.186385 3.488940 3.919211 9 H 3.438031 3.920284 3.492424 2.185238 1.090854 10 H 2.183288 3.395986 3.959763 3.465282 2.135202 11 O 4.856319 4.215011 3.079511 2.740533 3.729894 12 S 4.858948 3.945699 2.979085 3.325949 4.434756 13 O 6.008177 4.924560 3.953680 4.497143 5.738868 14 C 4.212630 3.774416 2.480799 1.350864 2.440166 15 H 4.865734 4.652535 3.477740 2.141162 2.695138 16 H 4.925602 4.228868 2.783363 2.156104 3.455087 17 C 3.681228 2.446860 1.353287 2.484904 3.780562 18 H 4.605629 3.452860 2.155469 2.794167 4.237835 19 H 4.046692 2.702828 2.142631 3.482450 4.660452 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441572 2.491686 0.000000 9 H 2.131890 4.304919 5.009775 0.000000 10 H 1.088055 2.459457 4.306303 2.495201 0.000000 11 O 4.647764 5.846527 4.841690 4.064043 5.545023 12 S 5.070854 5.747352 4.263657 5.032312 6.041402 13 O 6.369009 6.851950 5.006555 6.349076 7.375381 14 C 3.675874 5.300496 4.652411 2.635072 4.572931 15 H 4.038316 5.926123 5.602652 2.429278 4.757742 16 H 4.608765 6.009766 4.934822 3.714452 5.565942 17 C 4.224997 4.578830 2.644792 4.655925 5.310976 18 H 4.934920 5.561409 3.711827 4.943749 6.017582 19 H 4.880048 4.766386 2.441444 5.608622 5.938465 11 12 13 14 15 11 O 0.000000 12 S 1.427307 0.000000 13 O 2.582853 1.420253 0.000000 14 C 2.340024 3.283269 4.298235 0.000000 15 H 2.799278 4.014102 5.050430 1.082340 0.000000 16 H 2.311798 3.046635 3.744853 1.081774 1.800847 17 C 3.065379 2.539485 3.061402 2.932817 4.010141 18 H 2.952465 2.597858 2.845702 2.725453 3.752525 19 H 3.862162 2.984007 3.169449 4.013116 5.088517 16 17 18 19 16 H 0.000000 17 C 2.707422 0.000000 18 H 2.119737 1.082684 0.000000 19 H 3.733347 1.081521 1.795034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125369 0.6693298 0.5805631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5969243771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687648060813E-02 A.U. after 14 cycles NFock= 13 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=1.42D-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 0.000044102 -0.000153914 -0.000438024 2 6 -0.000085207 0.000001289 -0.000059178 3 6 -0.000539901 0.000131282 0.000641571 4 6 -0.000828499 0.000208074 0.000732388 5 6 -0.000719480 -0.000027975 0.000314805 6 6 -0.000225390 -0.000175184 -0.000290852 7 1 0.000032982 -0.000017270 -0.000075897 8 1 0.000012152 0.000003685 -0.000022708 9 1 -0.000080730 -0.000006425 0.000030946 10 1 -0.000000786 -0.000029022 -0.000060727 11 8 0.002403953 0.000170827 -0.002574180 12 16 0.003718550 0.000572496 -0.003175161 13 8 0.000363165 -0.001391129 -0.000306065 14 6 -0.001980293 0.000560806 0.002170264 15 1 -0.000279667 0.000005313 0.000364966 16 1 -0.000120805 0.000060784 0.000052460 17 6 -0.001471606 0.000046212 0.002330268 18 1 -0.000090378 0.000031865 0.000085967 19 1 -0.000152161 0.000008286 0.000279158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718550 RMS 0.001015190 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 = 0.008546624 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.88494 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764533 -1.147006 -0.447027 2 6 0 -1.619633 -1.557386 0.136210 3 6 0 -0.646147 -0.606779 0.692457 4 6 0 -0.959692 0.833740 0.563858 5 6 0 -2.207560 1.199111 -0.119164 6 6 0 -3.065584 0.269958 -0.586614 7 1 0 -3.496784 -1.854721 -0.835101 8 1 0 -1.381731 -2.615653 0.240129 9 1 0 -2.409805 2.265803 -0.225164 10 1 0 -3.996363 0.540632 -1.080901 11 8 0 1.504617 1.182613 -0.634157 12 16 0 1.997046 -0.155088 -0.641157 13 8 0 3.220248 -0.689855 -0.158910 14 6 0 -0.117451 1.800546 0.985567 15 1 0 -0.289084 2.852787 0.799792 16 1 0 0.791420 1.619496 1.543240 17 6 0 0.504457 -1.057346 1.241375 18 1 0 1.179433 -0.445044 1.825349 19 1 0 0.762290 -2.106482 1.289043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465326 1.469946 0.000000 4 C 2.864035 2.517120 1.479845 0.000000 5 C 2.433512 2.830044 2.521503 1.468738 0.000000 6 C 1.455302 2.439761 2.873737 2.464999 1.348347 7 H 1.089795 2.134373 3.466544 3.952436 3.391247 8 H 2.131021 1.089645 2.186610 3.490162 3.919632 9 H 3.438361 3.920681 3.493457 2.185449 1.090858 10 H 2.183420 3.395863 3.960467 3.465908 2.135029 11 O 4.867010 4.226346 3.096387 2.762204 3.747766 12 S 4.867671 3.956148 2.994832 3.342475 4.448039 13 O 6.009126 4.925866 3.959891 4.507286 5.747249 14 C 4.212770 3.775403 2.482064 1.349785 2.439408 15 H 4.866287 4.654066 3.479599 2.140544 2.694379 16 H 4.925393 4.229124 2.783295 2.154761 3.454590 17 C 3.680359 2.446056 1.352114 2.485753 3.781231 18 H 4.605574 3.453298 2.154610 2.793296 4.237464 19 H 4.046359 2.702608 2.142130 3.483679 4.661545 6 7 8 9 10 6 C 0.000000 7 H 2.182187 0.000000 8 H 3.441746 2.491704 0.000000 9 H 2.131687 4.304912 5.010194 0.000000 10 H 1.088087 2.459210 4.306223 2.495129 0.000000 11 O 4.660680 5.854895 4.849970 4.082067 5.556303 12 S 5.080735 5.754002 4.271672 5.045205 6.049657 13 O 6.373057 6.850742 5.004612 6.359072 7.378593 14 C 3.675043 5.300538 4.653697 2.633860 4.572049 15 H 4.037584 5.926453 5.604546 2.427456 4.756783 16 H 4.608038 6.009608 4.935299 3.713866 5.565333 17 C 4.224746 4.577935 2.643581 4.656928 5.310733 18 H 4.934467 5.561672 3.712685 4.943270 6.017201 19 H 4.880387 4.766035 2.440554 5.609981 5.938739 11 12 13 14 15 11 O 0.000000 12 S 1.425475 0.000000 13 O 2.583676 1.419422 0.000000 14 C 2.374122 3.307844 4.318814 0.000000 15 H 2.839552 4.043518 5.077876 1.082211 0.000000 16 H 2.332504 3.061743 3.758938 1.081584 1.800336 17 C 3.087938 2.566285 3.077559 2.935942 4.014205 18 H 2.967184 2.614616 2.856946 2.725769 3.752865 19 H 3.881739 3.009690 3.185115 4.016330 5.093044 16 17 18 19 16 H 0.000000 17 C 2.709050 0.000000 18 H 2.119543 1.082373 0.000000 19 H 3.734752 1.081404 1.794995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992367 0.6659186 0.5787818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2005979063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737596014443E-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=9.28D-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 0.000065969 -0.000152655 -0.000458042 2 6 -0.000081150 0.000014057 -0.000038479 3 6 -0.000552981 0.000146272 0.000648744 4 6 -0.000837491 0.000193874 0.000728644 5 6 -0.000734864 -0.000038773 0.000345803 6 6 -0.000227381 -0.000180670 -0.000280146 7 1 0.000037934 -0.000017432 -0.000080083 8 1 0.000013214 0.000005268 -0.000019316 9 1 -0.000083934 -0.000007527 0.000038042 10 1 -0.000001693 -0.000029081 -0.000057836 11 8 0.002277641 0.000190868 -0.002369034 12 16 0.003573796 0.000546260 -0.002993255 13 8 0.000328972 -0.001391632 -0.000309058 14 6 -0.001823116 0.000477368 0.001972317 15 1 -0.000248778 0.000001621 0.000321390 16 1 -0.000115876 0.000052111 0.000065511 17 6 -0.001362597 0.000135190 0.002138665 18 1 -0.000089500 0.000037982 0.000090043 19 1 -0.000138165 0.000016900 0.000256088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573796 RMS 0.000957835 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 = 0.007519755 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.15424 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763923 -1.148160 -0.450168 2 6 0 -1.620321 -1.557302 0.135913 3 6 0 -0.649678 -0.605896 0.696991 4 6 0 -0.965178 0.835317 0.568891 5 6 0 -2.212737 1.198823 -0.116796 6 6 0 -3.067132 0.268819 -0.588480 7 1 0 -3.493735 -1.856346 -0.841855 8 1 0 -1.380649 -2.615300 0.238691 9 1 0 -2.416710 2.265284 -0.221798 10 1 0 -3.996792 0.538277 -1.085592 11 8 0 1.516091 1.183378 -0.645767 12 16 0 2.005888 -0.153572 -0.648607 13 8 0 3.221980 -0.697023 -0.160449 14 6 0 -0.129717 1.803288 0.998480 15 1 0 -0.308267 2.856085 0.823394 16 1 0 0.783870 1.622462 1.548158 17 6 0 0.495249 -1.056205 1.255448 18 1 0 1.173377 -0.440740 1.831878 19 1 0 0.752233 -2.105189 1.308270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465777 1.470418 0.000000 4 C 2.864986 2.518195 1.480893 0.000000 5 C 2.433778 2.830378 2.522383 1.469254 0.000000 6 C 1.455643 2.439820 2.874308 2.465490 1.348104 7 H 1.089757 2.134276 3.467034 3.953334 3.391272 8 H 2.130839 1.089664 2.186793 3.491190 3.919985 9 H 3.438650 3.921014 3.494317 2.185622 1.090857 10 H 2.183529 3.395752 3.961048 3.466443 2.134886 11 O 4.877791 4.237857 3.113688 2.784463 3.766193 12 S 4.876441 3.966778 3.011190 3.359678 4.461905 13 O 6.009866 4.927047 3.966515 4.517997 5.756066 14 C 4.212917 3.776173 2.483027 1.348892 2.438891 15 H 4.866846 4.655331 3.481071 2.140049 2.693971 16 H 4.925088 4.229122 2.783007 2.153539 3.454157 17 C 3.679644 2.445423 1.351114 2.486375 3.781718 18 H 4.605487 3.453659 2.153782 2.792288 4.236894 19 H 4.046154 2.702520 2.141704 3.484646 4.662441 6 7 8 9 10 6 C 0.000000 7 H 2.182319 0.000000 8 H 3.441886 2.491731 0.000000 9 H 2.131520 4.304914 5.010547 0.000000 10 H 1.088115 2.459002 4.306156 2.495066 0.000000 11 O 4.673931 5.863167 4.858325 4.100877 5.567897 12 S 5.090929 5.760437 4.279724 5.058894 6.058199 13 O 6.377224 6.849027 5.002329 6.369761 7.381905 14 C 3.674431 5.300601 4.654679 2.633032 4.571420 15 H 4.037161 5.926826 5.606063 2.426315 4.756226 16 H 4.607363 6.009340 4.935431 3.713446 5.564785 17 C 4.224490 4.577214 2.642644 4.657687 5.310487 18 H 4.933916 5.561899 3.713490 4.942558 6.016706 19 H 4.880689 4.765837 2.439959 5.611091 5.939000 11 12 13 14 15 11 O 0.000000 12 S 1.423848 0.000000 13 O 2.584860 1.418632 0.000000 14 C 2.407596 3.332117 4.339187 0.000000 15 H 2.878310 4.071872 5.104427 1.082089 0.000000 16 H 2.354198 3.077890 3.774087 1.081427 1.799964 17 C 3.110059 2.592721 3.093354 2.938250 4.017253 18 H 2.982270 2.632175 2.869115 2.725485 3.752515 19 H 3.900821 3.034770 3.199955 4.018706 5.096470 16 17 18 19 16 H 0.000000 17 C 2.710026 0.000000 18 H 2.118730 1.082094 0.000000 19 H 3.735496 1.081295 1.794970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862376 0.6624621 0.5769694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8066698767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784191233834E-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 0.000085674 -0.000149369 -0.000467171 2 6 -0.000075874 0.000023517 -0.000019571 3 6 -0.000555787 0.000156043 0.000644413 4 6 -0.000833177 0.000179522 0.000714344 5 6 -0.000738373 -0.000047062 0.000367079 6 6 -0.000225076 -0.000182357 -0.000264549 7 1 0.000041985 -0.000016981 -0.000082198 8 1 0.000013853 0.000006451 -0.000015908 9 1 -0.000085738 -0.000008537 0.000043611 10 1 -0.000002516 -0.000028787 -0.000054076 11 8 0.002148995 0.000203973 -0.002153690 12 16 0.003385866 0.000507768 -0.002784777 13 8 0.000290216 -0.001365377 -0.000308137 14 6 -0.001666308 0.000408314 0.001771649 15 1 -0.000219355 0.000000364 0.000278431 16 1 -0.000110168 0.000044803 0.000073692 17 6 -0.001244473 0.000202510 0.001935682 18 1 -0.000086871 0.000042005 0.000090908 19 1 -0.000122874 0.000023200 0.000230270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385866 RMS 0.000894102 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 = 0.006716097 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.42355 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763153 -1.149354 -0.453603 2 6 0 -1.620991 -1.557152 0.135740 3 6 0 -0.653528 -0.604846 0.701803 4 6 0 -0.971081 0.836863 0.574180 5 6 0 -2.218282 1.198478 -0.114090 6 6 0 -3.068794 0.267550 -0.590379 7 1 0 -3.490199 -1.858102 -0.849295 8 1 0 -1.379441 -2.614847 0.237417 9 1 0 -2.424271 2.264679 -0.217745 10 1 0 -3.997330 0.535755 -1.090318 11 8 0 1.527768 1.184308 -0.657123 12 16 0 2.014886 -0.152070 -0.656068 13 8 0 3.223648 -0.704578 -0.162089 14 6 0 -0.141760 1.805853 1.010970 15 1 0 -0.326544 2.859010 0.845493 16 1 0 0.775737 1.625314 1.553938 17 6 0 0.486243 -1.054544 1.269157 18 1 0 1.166885 -0.436054 1.838880 19 1 0 0.742631 -2.103310 1.326863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348390 0.000000 3 C 2.466164 1.470816 0.000000 4 C 2.865819 2.519111 1.481773 0.000000 5 C 2.434023 2.830666 2.523116 1.469691 0.000000 6 C 1.455934 2.439861 2.874773 2.465911 1.347906 7 H 1.089721 2.134198 3.467456 3.954121 3.391310 8 H 2.130689 1.089680 2.186940 3.492058 3.920288 9 H 3.438908 3.921301 3.495035 2.185764 1.090853 10 H 2.183619 3.395654 3.961525 3.466902 2.134769 11 O 4.888701 4.249579 3.131422 2.807324 3.785231 12 S 4.885204 3.977540 3.028078 3.377498 4.476319 13 O 6.010373 4.928095 3.973506 4.529225 5.765287 14 C 4.213066 3.776766 2.483739 1.348147 2.438567 15 H 4.867412 4.656376 3.482221 2.139654 2.693852 16 H 4.924707 4.228910 2.782543 2.152429 3.453788 17 C 3.679057 2.444931 1.350258 2.486806 3.782054 18 H 4.605374 3.453954 2.152984 2.791179 4.236171 19 H 4.046061 2.702549 2.141344 3.485392 4.663170 6 7 8 9 10 6 C 0.000000 7 H 2.182434 0.000000 8 H 3.442002 2.491767 0.000000 9 H 2.131382 4.304925 5.010850 0.000000 10 H 1.088141 2.458826 4.306102 2.495011 0.000000 11 O 4.687567 5.871386 4.866790 4.120542 5.579873 12 S 5.101392 5.766614 4.287779 5.073354 6.066994 13 O 6.381481 6.846796 4.999716 6.381111 7.385294 14 C 3.673993 5.300679 4.655408 2.632512 4.570994 15 H 4.036995 5.927239 5.607269 2.425730 4.756002 16 H 4.606738 6.008987 4.935280 3.713179 5.564297 17 C 4.224227 4.576640 2.641933 4.658241 5.310235 18 H 4.933289 5.562098 3.714243 4.941666 6.016123 19 H 4.880959 4.765778 2.439621 5.611988 5.939247 11 12 13 14 15 11 O 0.000000 12 S 1.422389 0.000000 13 O 2.586303 1.417881 0.000000 14 C 2.440528 3.356128 4.359392 0.000000 15 H 2.915639 4.099217 5.130131 1.081974 0.000000 16 H 2.376727 3.094949 3.790174 1.081299 1.799701 17 C 3.131739 2.618721 3.108750 2.939883 4.019455 18 H 2.997640 2.650382 2.882058 2.724726 3.751613 19 H 3.919321 3.059083 3.213857 4.020384 5.098968 16 17 18 19 16 H 0.000000 17 C 2.710451 0.000000 18 H 2.117410 1.081844 0.000000 19 H 3.735678 1.081192 1.794964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735391 0.6589724 0.5751255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4154909538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827318672594E-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=9.45D-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 0.000101910 -0.000144598 -0.000465912 2 6 -0.000069710 0.000030428 -0.000003822 3 6 -0.000549021 0.000161455 0.000629640 4 6 -0.000817740 0.000165977 0.000691686 5 6 -0.000732216 -0.000053527 0.000379213 6 6 -0.000219766 -0.000181021 -0.000245620 7 1 0.000045014 -0.000016060 -0.000082284 8 1 0.000014193 0.000007313 -0.000012773 9 1 -0.000086271 -0.000009514 0.000047574 10 1 -0.000003221 -0.000028218 -0.000049848 11 8 0.002025185 0.000211899 -0.001941192 12 16 0.003173627 0.000460783 -0.002567051 13 8 0.000250259 -0.001319636 -0.000303801 14 6 -0.001518702 0.000354231 0.001579522 15 1 -0.000193018 0.000000686 0.000238777 16 1 -0.000104119 0.000039136 0.000077764 17 6 -0.001125746 0.000249230 0.001734678 18 1 -0.000083017 0.000044129 0.000089457 19 1 -0.000107643 0.000027307 0.000203992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173627 RMS 0.000828582 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 = 0.006100525 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.69285 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762224 -1.150587 -0.457293 2 6 0 -1.621636 -1.556946 0.135680 3 6 0 -0.657657 -0.603643 0.706859 4 6 0 -0.977368 0.838393 0.579703 5 6 0 -2.224185 1.198076 -0.111066 6 6 0 -3.070568 0.266159 -0.592291 7 1 0 -3.486203 -1.859977 -0.857342 8 1 0 -1.378109 -2.614302 0.236303 9 1 0 -2.432473 2.263985 -0.213041 10 1 0 -3.997985 0.533066 -1.095044 11 8 0 1.539707 1.185395 -0.668207 12 16 0 2.023998 -0.150602 -0.663519 13 8 0 3.225237 -0.712475 -0.163827 14 6 0 -0.153639 1.808309 1.023040 15 1 0 -0.344036 2.861665 0.866115 16 1 0 0.767087 1.628129 1.560425 17 6 0 0.477454 -1.052431 1.282462 18 1 0 1.160036 -0.431047 1.846266 19 1 0 0.733532 -2.100916 1.344688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466496 1.471152 0.000000 4 C 2.866551 2.519898 1.482515 0.000000 5 C 2.434251 2.830917 2.523728 1.470063 0.000000 6 C 1.456183 2.439889 2.875150 2.466274 1.347743 7 H 1.089687 2.134135 3.467820 3.954814 3.391357 8 H 2.130566 1.089694 2.187059 3.492796 3.920553 9 H 3.439142 3.921552 3.495637 2.185884 1.090846 10 H 2.183694 3.395566 3.961913 3.467294 2.134671 11 O 4.899786 4.261544 3.149582 2.830787 3.804924 12 S 4.893917 3.988379 3.045399 3.395866 4.491235 13 O 6.010637 4.928997 3.980804 4.540915 5.774875 14 C 4.213213 3.777216 2.484254 1.347522 2.438389 15 H 4.867978 4.657244 3.483114 2.139340 2.693951 16 H 4.924275 4.228545 2.781955 2.151423 3.453481 17 C 3.678573 2.444550 1.349521 2.487085 3.782268 18 H 4.605241 3.454193 2.152218 2.790010 4.235344 19 H 4.046057 2.702669 2.141042 3.485960 4.663760 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442099 2.491812 0.000000 9 H 2.131268 4.304942 5.011116 0.000000 10 H 1.088165 2.458674 4.306061 2.494962 0.000000 11 O 4.701637 5.879611 4.875396 4.141105 5.592294 12 S 5.112081 5.772508 4.295792 5.088546 6.076010 13 O 6.385802 6.844059 4.996784 6.393076 7.388740 14 C 3.673689 5.300768 4.655940 2.632228 4.570724 15 H 4.037026 5.927683 5.608226 2.425566 4.756035 16 H 4.606164 6.008574 4.934916 3.713042 5.563865 17 C 4.223960 4.576185 2.641402 4.658629 5.309981 18 H 4.932612 5.562272 3.714938 4.940654 6.015480 19 H 4.881200 4.765832 2.439490 5.612706 5.939479 11 12 13 14 15 11 O 0.000000 12 S 1.421073 0.000000 13 O 2.587918 1.417169 0.000000 14 C 2.473006 3.379929 4.379476 0.000000 15 H 2.951697 4.125666 5.155091 1.081867 0.000000 16 H 2.399949 3.112818 3.807095 1.081196 1.799520 17 C 3.152992 2.644227 3.123721 2.940989 4.020988 18 H 3.013239 2.669101 2.895640 2.723630 3.750318 19 H 3.937195 3.082518 3.226760 4.021514 5.100725 16 17 18 19 16 H 0.000000 17 C 2.710453 0.000000 18 H 2.115732 1.081624 0.000000 19 H 3.735431 1.081096 1.794979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611368 0.6554604 0.5732500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0272410469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867044000461E-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=9.79D-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 0.000113921 -0.000138763 -0.000455281 2 6 -0.000062712 0.000035484 0.000007956 3 6 -0.000533935 0.000163472 0.000605829 4 6 -0.000793496 0.000153668 0.000662496 5 6 -0.000718292 -0.000058630 0.000382978 6 6 -0.000212690 -0.000177442 -0.000224489 7 1 0.000046970 -0.000014829 -0.000080514 8 1 0.000014361 0.000007936 -0.000010116 9 1 -0.000085677 -0.000010476 0.000049961 10 1 -0.000003827 -0.000027450 -0.000045404 11 8 0.001909390 0.000215962 -0.001739637 12 16 0.002951352 0.000409060 -0.002351695 13 8 0.000211286 -0.001260866 -0.000296562 14 6 -0.001384599 0.000313383 0.001402628 15 1 -0.000170361 0.000001817 0.000203775 16 1 -0.000098078 0.000035020 0.000078707 17 6 -0.001011865 0.000278376 0.001544103 18 1 -0.000078413 0.000044693 0.000086460 19 1 -0.000093336 0.000029589 0.000178804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951352 RMS 0.000764262 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 = 0.005659132 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.96217 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761148 -1.151856 -0.461192 2 6 0 -1.622245 -1.556685 0.135716 3 6 0 -0.662018 -0.602299 0.712114 4 6 0 -0.984002 0.839919 0.585429 5 6 0 -2.230427 1.197617 -0.107753 6 6 0 -3.072452 0.264653 -0.594190 7 1 0 -3.481791 -1.861958 -0.865888 8 1 0 -1.376649 -2.613671 0.235329 9 1 0 -2.441286 2.263199 -0.207749 10 1 0 -3.998766 0.530214 -1.099730 11 8 0 1.551959 1.186629 -0.679002 12 16 0 2.033186 -0.149190 -0.670941 13 8 0 3.226733 -0.720670 -0.165655 14 6 0 -0.165414 1.810720 1.034704 15 1 0 -0.360893 2.864143 0.885351 16 1 0 0.757976 1.630990 1.567484 17 6 0 0.468891 -1.049934 1.295339 18 1 0 1.152900 -0.425782 1.853961 19 1 0 0.724955 -2.098080 1.361665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348067 0.000000 3 C 2.466781 1.471436 0.000000 4 C 2.867199 2.520576 1.483143 0.000000 5 C 2.434462 2.831137 2.524239 1.470382 0.000000 6 C 1.456399 2.439905 2.875453 2.466588 1.347609 7 H 1.089655 2.134084 3.468134 3.955427 3.391412 8 H 2.130466 1.089706 2.187153 3.493426 3.920785 9 H 3.439353 3.921774 3.496143 2.185985 1.090838 10 H 2.183756 3.395486 3.962228 3.467633 2.134588 11 O 4.911095 4.273770 3.168148 2.854836 3.825296 12 S 4.902548 3.999239 3.063049 3.414707 4.506602 13 O 6.010656 4.929740 3.988342 4.553005 5.784788 14 C 4.213360 3.777559 2.484620 1.346993 2.438316 15 H 4.868537 4.657970 3.483806 2.139089 2.694202 16 H 4.923819 4.228082 2.781298 2.150514 3.453228 17 C 3.678172 2.444253 1.348883 2.487251 3.782390 18 H 4.605094 3.454380 2.151488 2.788821 4.234459 19 H 4.046117 2.702852 2.140788 3.486390 4.664235 6 7 8 9 10 6 C 0.000000 7 H 2.182625 0.000000 8 H 3.442180 2.491862 0.000000 9 H 2.131172 4.304964 5.011350 0.000000 10 H 1.088187 2.458542 4.306030 2.494917 0.000000 11 O 4.716186 5.887907 4.884161 4.162582 5.605215 12 S 5.122958 5.778109 4.303715 5.104416 6.085219 13 O 6.390167 6.840845 4.993532 6.405598 7.392229 14 C 3.673485 5.300865 4.656321 2.632113 4.570568 15 H 4.037195 5.928142 5.608987 2.425703 4.756247 16 H 4.605637 6.008128 4.934410 3.713006 5.563482 17 C 4.223692 4.575825 2.641006 4.658890 5.309726 18 H 4.931911 5.562422 3.715568 4.939578 6.014805 19 H 4.881412 4.765969 2.439509 5.613278 5.939692 11 12 13 14 15 11 O 0.000000 12 S 1.419879 0.000000 13 O 2.589630 1.416495 0.000000 14 C 2.505124 3.403573 4.399484 0.000000 15 H 2.986680 4.151365 5.179436 1.081767 0.000000 16 H 2.423750 3.131413 3.824766 1.081113 1.799400 17 C 3.173842 2.669197 3.138249 2.941703 4.022018 18 H 3.029029 2.688222 2.909741 2.722328 3.748784 19 H 3.954437 3.105016 3.238650 4.022235 5.101921 16 17 18 19 16 H 0.000000 17 C 2.710163 0.000000 18 H 2.113846 1.081431 0.000000 19 H 3.734891 1.081008 1.795013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490252 0.6519363 0.5713430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6420008852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903538283086E-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=9.91D-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 0.000121472 -0.000132227 -0.000436750 2 6 -0.000054877 0.000039193 0.000015511 3 6 -0.000512175 0.000162971 0.000574784 4 6 -0.000762715 0.000142719 0.000628422 5 6 -0.000698236 -0.000062625 0.000379276 6 6 -0.000204911 -0.000172332 -0.000201974 7 1 0.000047874 -0.000013435 -0.000077182 8 1 0.000014471 0.000008388 -0.000008058 9 1 -0.000084106 -0.000011407 0.000050880 10 1 -0.000004379 -0.000026553 -0.000040898 11 8 0.001802449 0.000217049 -0.001553619 12 16 0.002729489 0.000356057 -0.002146005 13 8 0.000174520 -0.001194468 -0.000286984 14 6 -0.001265350 0.000282953 0.001244325 15 1 -0.000151327 0.000003192 0.000173841 16 1 -0.000092293 0.000032150 0.000077515 17 6 -0.000906026 0.000293778 0.001368748 18 1 -0.000073462 0.000044096 0.000082526 19 1 -0.000080417 0.000030502 0.000155643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729489 RMS 0.000702987 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 = 0.005380725 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 3.23148 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759943 -1.153161 -0.465242 2 6 0 -1.622804 -1.556373 0.135821 3 6 0 -0.666562 -0.600823 0.717511 4 6 0 -0.990943 0.841450 0.591319 5 6 0 -2.236984 1.197099 -0.104191 6 6 0 -3.074449 0.263038 -0.596053 7 1 0 -3.477020 -1.864034 -0.874804 8 1 0 -1.375045 -2.612957 0.234459 9 1 0 -2.450661 2.262318 -0.201951 10 1 0 -3.999684 0.527201 -1.104335 11 8 0 1.564564 1.188006 -0.689502 12 16 0 2.042416 -0.147848 -0.678323 13 8 0 3.228126 -0.729124 -0.167563 14 6 0 -0.177139 1.813136 1.045992 15 1 0 -0.377271 2.866518 0.903329 16 1 0 0.748442 1.633965 1.575010 17 6 0 0.460561 -1.047111 1.307774 18 1 0 1.145535 -0.420314 1.861907 19 1 0 0.716900 -2.094869 1.377757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467027 1.471678 0.000000 4 C 2.867778 2.521166 1.483678 0.000000 5 C 2.434659 2.831330 2.524667 1.470659 0.000000 6 C 1.456586 2.439911 2.875695 2.466862 1.347497 7 H 1.089624 2.134042 3.468406 3.955974 3.391470 8 H 2.130382 1.089718 2.187229 3.493968 3.920989 9 H 3.439545 3.921968 3.496569 2.186074 1.090828 10 H 2.183807 3.395412 3.962482 3.467927 2.134518 11 O 4.922673 4.286268 3.187087 2.879448 3.846354 12 S 4.911079 4.010064 3.080926 3.433943 4.522363 13 O 6.010439 4.930305 3.996050 4.565429 5.794978 14 C 4.213505 3.777823 2.484882 1.346544 2.438316 15 H 4.869079 4.658582 3.484347 2.138889 2.694548 16 H 4.923359 4.227568 2.780616 2.149696 3.453018 17 C 3.677836 2.444019 1.348329 2.487335 3.782443 18 H 4.604937 3.454519 2.150796 2.787648 4.233556 19 H 4.046220 2.703072 2.140576 3.486715 4.664617 6 7 8 9 10 6 C 0.000000 7 H 2.182705 0.000000 8 H 3.442247 2.491916 0.000000 9 H 2.131091 4.304988 5.011557 0.000000 10 H 1.088207 2.458428 4.306006 2.494875 0.000000 11 O 4.731251 5.896342 4.893090 4.184959 5.618684 12 S 5.133994 5.783430 4.311493 5.120895 6.094600 13 O 6.394562 6.837191 4.989953 6.418607 7.395751 14 C 3.673353 5.300967 4.656594 2.632115 4.570492 15 H 4.037453 5.928602 5.609598 2.426036 4.756575 16 H 4.605155 6.007672 4.933825 3.713042 5.563140 17 C 4.223427 4.575538 2.640706 4.659056 5.309474 18 H 4.931206 5.562547 3.716126 4.938487 6.014122 19 H 4.881595 4.766160 2.439627 5.613733 5.939882 11 12 13 14 15 11 O 0.000000 12 S 1.418793 0.000000 13 O 2.591379 1.415862 0.000000 14 C 2.536978 3.427119 4.419460 0.000000 15 H 3.020800 4.176470 5.203300 1.081674 0.000000 16 H 2.448050 3.150672 3.843121 1.081047 1.799325 17 C 3.194321 2.693607 3.152325 2.942143 4.022690 18 H 3.044991 2.707656 2.924260 2.720934 3.747142 19 H 3.971066 3.126555 3.249543 4.022670 5.102710 16 17 18 19 16 H 0.000000 17 C 2.709698 0.000000 18 H 2.111885 1.081262 0.000000 19 H 3.734181 1.080927 1.795066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371990 0.6484086 0.5694048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2598102685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937027646938E-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 0.000124760 -0.000125293 -0.000412095 2 6 -0.000046258 0.000041896 0.000019081 3 6 -0.000485565 0.000160650 0.000538541 4 6 -0.000727485 0.000133096 0.000591061 5 6 -0.000673443 -0.000065623 0.000369169 6 6 -0.000197209 -0.000166298 -0.000178757 7 1 0.000047804 -0.000012009 -0.000072656 8 1 0.000014595 0.000008721 -0.000006629 9 1 -0.000081719 -0.000012266 0.000050500 10 1 -0.000004930 -0.000025584 -0.000036429 11 8 0.001703940 0.000215835 -0.001385280 12 16 0.002515255 0.000304619 -0.001954147 13 8 0.000140563 -0.001124722 -0.000275626 14 6 -0.001160563 0.000259946 0.001105594 15 1 -0.000135507 0.000004460 0.000148787 16 1 -0.000086903 0.000030154 0.000075037 17 6 -0.000809795 0.000299214 0.001210807 18 1 -0.000068482 0.000042718 0.000078085 19 1 -0.000069059 0.000030485 0.000134957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515255 RMS 0.000645800 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 = 0.005246364 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 3.50080 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758630 -1.154497 -0.469383 2 6 0 -1.623298 -1.556010 0.135969 3 6 0 -0.671242 -0.599226 0.722993 4 6 0 -0.998151 0.842992 0.597331 5 6 0 -2.243824 1.196524 -0.100424 6 6 0 -3.076562 0.261319 -0.597849 7 1 0 -3.471954 -1.866196 -0.883954 8 1 0 -1.373280 -2.612163 0.233644 9 1 0 -2.460541 2.261338 -0.195748 10 1 0 -4.000757 0.524030 -1.108813 11 8 0 1.577549 1.189520 -0.699707 12 16 0 2.051660 -0.146589 -0.685653 13 8 0 3.229404 -0.737801 -0.169540 14 6 0 -0.188864 1.815595 1.056944 15 1 0 -0.393312 2.868845 0.920202 16 1 0 0.738512 1.637107 1.582934 17 6 0 0.452462 -1.044013 1.319767 18 1 0 1.137984 -0.414690 1.870059 19 1 0 0.709349 -2.091340 1.392968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347828 0.000000 3 C 2.467240 1.471885 0.000000 4 C 2.868297 2.521682 1.484135 0.000000 5 C 2.434842 2.831498 2.525025 1.470901 0.000000 6 C 1.456749 2.439908 2.875888 2.467102 1.347402 7 H 1.089595 2.134007 3.468643 3.956465 3.391531 8 H 2.130312 1.089728 2.187289 3.494437 3.921166 9 H 3.439718 3.922137 3.496928 2.186152 1.090817 10 H 2.183850 3.395344 3.962687 3.468185 2.134457 11 O 4.934564 4.299037 3.206362 2.904586 3.868085 12 S 4.919507 4.020803 3.098930 3.453501 4.538462 13 O 6.009999 4.930671 4.003855 4.578124 5.805395 14 C 4.213646 3.778031 2.485070 1.346159 2.438363 15 H 4.869595 4.659103 3.484775 2.138728 2.694945 16 H 4.922911 4.227039 2.779944 2.148960 3.452845 17 C 3.677550 2.443829 1.347844 2.487364 3.782448 18 H 4.604770 3.454615 2.150143 2.786517 4.232664 19 H 4.046345 2.703308 2.140398 3.486962 4.664923 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491972 0.000000 9 H 2.131020 4.305012 5.011739 0.000000 10 H 1.088226 2.458328 4.305988 2.494833 0.000000 11 O 4.746861 5.904984 4.902177 4.208199 5.632739 12 S 5.145169 5.788496 4.319072 5.137906 6.104142 13 O 6.398976 6.833144 4.986029 6.432028 7.399302 14 C 3.673271 5.301071 4.656791 2.632193 4.570467 15 H 4.037760 5.929050 5.610093 2.426488 4.756965 16 H 4.604715 6.007220 4.933208 3.713127 5.562833 17 C 4.223169 4.575305 2.640472 4.659154 5.309229 18 H 4.930514 5.562643 3.716610 4.937415 6.013446 19 H 4.881750 4.766379 2.439802 5.614092 5.940048 11 12 13 14 15 11 O 0.000000 12 S 1.417803 0.000000 13 O 2.593119 1.415268 0.000000 14 C 2.568659 3.450617 4.439442 0.000000 15 H 3.054265 4.201131 5.226806 1.081589 0.000000 16 H 2.472806 3.170555 3.862110 1.080995 1.799283 17 C 3.214463 2.717447 3.165945 2.942402 4.023114 18 H 3.061112 2.727334 2.939116 2.719531 3.745491 19 H 3.987118 3.147146 3.259475 4.022914 5.103216 16 17 18 19 16 H 0.000000 17 C 2.709148 0.000000 18 H 2.109950 1.081115 0.000000 19 H 3.733397 1.080853 1.795132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256539 0.6448844 0.5674365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8807056243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967760695721E-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 0.000124281 -0.000118214 -0.000383195 2 6 -0.000037060 0.000043792 0.000019311 3 6 -0.000455883 0.000157048 0.000499186 4 6 -0.000689605 0.000124642 0.000551887 5 6 -0.000645130 -0.000067675 0.000353882 6 6 -0.000190040 -0.000159824 -0.000155488 7 1 0.000046892 -0.000010642 -0.000067333 8 1 0.000014771 0.000008975 -0.000005784 9 1 -0.000078678 -0.000013001 0.000049037 10 1 -0.000005509 -0.000024590 -0.000032077 11 8 0.001612950 0.000212746 -0.001235098 12 16 0.002313285 0.000256888 -0.001778096 13 8 0.000109511 -0.001054724 -0.000263061 14 6 -0.001068875 0.000241791 0.000985804 15 1 -0.000122377 0.000005450 0.000128116 16 1 -0.000081973 0.000028688 0.000071922 17 6 -0.000723644 0.000297866 0.001070642 18 1 -0.000063675 0.000040886 0.000073485 19 1 -0.000059240 0.000029899 0.000116863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313285 RMS 0.000593183 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 = 0.005232988 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 3.77012 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757237 -1.155862 -0.473554 2 6 0 -1.623712 -1.555599 0.136127 3 6 0 -0.676012 -0.597516 0.728503 4 6 0 -1.005585 0.844551 0.603421 5 6 0 -2.250914 1.195892 -0.096504 6 6 0 -3.078799 0.259503 -0.599553 7 1 0 -3.466664 -1.868437 -0.893206 8 1 0 -1.371333 -2.611289 0.232832 9 1 0 -2.470856 2.260260 -0.189248 10 1 0 -4.002001 0.520706 -1.113116 11 8 0 1.590932 1.191165 -0.709622 12 16 0 2.060899 -0.145419 -0.692927 13 8 0 3.230557 -0.746673 -0.171575 14 6 0 -0.200630 1.818118 1.067608 15 1 0 -0.409141 2.871162 0.936130 16 1 0 0.728201 1.640442 1.591216 17 6 0 0.444590 -1.040679 1.331328 18 1 0 1.130282 -0.408941 1.878383 19 1 0 0.702281 -2.087541 1.407326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467426 1.472063 0.000000 4 C 2.868765 2.522135 1.484528 0.000000 5 C 2.435011 2.831643 2.525325 1.471114 0.000000 6 C 1.456893 2.439897 2.876040 2.467315 1.347323 7 H 1.089567 2.133978 3.468850 3.956905 3.391591 8 H 2.130253 1.089738 2.187337 3.494844 3.921320 9 H 3.439875 3.922283 3.497230 2.186223 1.090805 10 H 2.183887 3.395278 3.962851 3.468412 2.134405 11 O 4.946801 4.312069 3.225929 2.930209 3.890464 12 S 4.927834 4.031413 3.116975 3.473310 4.554839 13 O 6.009351 4.930818 4.011691 4.591025 5.815987 14 C 4.213784 3.778199 2.485209 1.345829 2.438439 15 H 4.870081 4.659550 3.485119 2.138596 2.695365 16 H 4.922486 4.226518 2.779306 2.148301 3.452701 17 C 3.677304 2.443670 1.347420 2.487358 3.782419 18 H 4.604596 3.454673 2.149530 2.785445 4.231802 19 H 4.046480 2.703545 2.140249 3.487153 4.665168 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011895 0.000000 10 H 1.088244 2.458241 4.305971 2.494792 0.000000 11 O 4.763034 5.913894 4.911404 4.232242 5.647408 12 S 5.156469 5.793345 4.326402 5.155364 6.113840 13 O 6.403399 6.828753 4.981739 6.445779 7.402881 14 C 3.673223 5.301175 4.656935 2.632319 4.570477 15 H 4.038089 5.929478 5.610500 2.427003 4.757383 16 H 4.604315 6.006785 4.932592 3.713245 5.562556 17 C 4.222919 4.575111 2.640281 4.659203 5.308993 18 H 4.929843 5.562710 3.717021 4.936388 6.012790 19 H 4.881879 4.766608 2.440004 5.614376 5.940190 11 12 13 14 15 11 O 0.000000 12 S 1.416900 0.000000 13 O 2.594818 1.414713 0.000000 14 C 2.600251 3.474114 4.459458 0.000000 15 H 3.087261 4.225480 5.250060 1.081511 0.000000 16 H 2.498001 3.191032 3.881692 1.080954 1.799265 17 C 3.234301 2.740721 3.179114 2.942546 4.023374 18 H 3.077387 2.747203 2.954242 2.718175 3.743894 19 H 4.002635 3.166819 3.268491 4.023037 5.103530 16 17 18 19 16 H 0.000000 17 C 2.708576 0.000000 18 H 2.108105 1.080988 0.000000 19 H 3.732605 1.080787 1.795209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143858 0.6413695 0.5654397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5047413712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995988192551E-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=6.01D-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=2.42D-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 0.000120734 -0.000111178 -0.000351876 2 6 -0.000027580 0.000045022 0.000017075 3 6 -0.000424727 0.000152534 0.000458644 4 6 -0.000650550 0.000117163 0.000512272 5 6 -0.000614359 -0.000068827 0.000334732 6 6 -0.000183546 -0.000153266 -0.000132827 7 1 0.000045300 -0.000009397 -0.000061585 8 1 0.000014989 0.000009178 -0.000005411 9 1 -0.000075146 -0.000013566 0.000046736 10 1 -0.000006111 -0.000023599 -0.000027925 11 8 0.001528451 0.000208137 -0.001102461 12 16 0.002126117 0.000214221 -0.001618402 13 8 0.000081235 -0.000986544 -0.000249804 14 6 -0.000988553 0.000226555 0.000883328 15 1 -0.000111410 0.000006103 0.000111188 16 1 -0.000077510 0.000027492 0.000068602 17 6 -0.000647310 0.000292151 0.000947548 18 1 -0.000059177 0.000038825 0.000068907 19 1 -0.000050847 0.000028998 0.000101258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126117 RMS 0.000545240 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 = 0.005311207 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.03944 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755790 -1.157256 -0.477701 2 6 0 -1.624032 -1.555140 0.136269 3 6 0 -0.680832 -0.595700 0.733991 4 6 0 -1.013209 0.846128 0.609548 5 6 0 -2.258215 1.195203 -0.092481 6 6 0 -3.081165 0.257593 -0.601141 7 1 0 -3.461215 -1.870748 -0.902438 8 1 0 -1.369182 -2.610337 0.231973 9 1 0 -2.481533 2.259085 -0.182562 10 1 0 -4.003433 0.517234 -1.117204 11 8 0 1.604716 1.192935 -0.719257 12 16 0 2.070115 -0.144339 -0.700139 13 8 0 3.231573 -0.755715 -0.173653 14 6 0 -0.212469 1.820717 1.078033 15 1 0 -0.424855 2.873490 0.951266 16 1 0 0.717517 1.643981 1.599838 17 6 0 0.436939 -1.037140 1.342473 18 1 0 1.122451 -0.403090 1.886854 19 1 0 0.695667 -2.083508 1.420877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467589 1.472217 0.000000 4 C 2.869188 2.522535 1.484867 0.000000 5 C 2.435167 2.831766 2.525575 1.471304 0.000000 6 C 1.457019 2.439879 2.876158 2.467505 1.347254 7 H 1.089540 2.133954 3.469031 3.957303 3.391651 8 H 2.130203 1.089748 2.187376 3.495201 3.921452 9 H 3.440016 3.922406 3.497484 2.186289 1.090793 10 H 2.183917 3.395214 3.962982 3.468614 2.134358 11 O 4.959411 4.325350 3.245747 2.956270 3.913449 12 S 4.936074 4.041863 3.134990 3.493307 4.571440 13 O 6.008510 4.930724 4.019495 4.604073 5.826701 14 C 4.213918 3.778338 2.485316 1.345543 2.438533 15 H 4.870535 4.659936 3.485400 2.138488 2.695786 16 H 4.922089 4.226022 2.778713 2.147710 3.452583 17 C 3.677088 2.443533 1.347045 2.487330 3.782368 18 H 4.604415 3.454698 2.148958 2.784439 4.230982 19 H 4.046615 2.703774 2.140124 3.487302 4.665363 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492084 0.000000 9 H 2.130900 4.305057 5.012029 0.000000 10 H 1.088262 2.458167 4.305957 2.494751 0.000000 11 O 4.779779 5.923121 4.920751 4.257011 5.662708 12 S 5.167884 5.798018 4.333445 5.173184 6.123692 13 O 6.407823 6.824063 4.977058 6.459774 7.406484 14 C 3.673199 5.301275 4.657042 2.632473 4.570507 15 H 4.038423 5.929881 5.610838 2.427546 4.757807 16 H 4.603951 6.006372 4.931997 3.713384 5.562306 17 C 4.222680 4.574946 2.640120 4.659218 5.308766 18 H 4.929199 5.562748 3.717366 4.935418 6.012158 19 H 4.881984 4.766836 2.440214 5.614599 5.940308 11 12 13 14 15 11 O 0.000000 12 S 1.416074 0.000000 13 O 2.596457 1.414197 0.000000 14 C 2.631828 3.497646 4.479525 0.000000 15 H 3.119947 4.249624 5.273144 1.081439 0.000000 16 H 2.523641 3.212087 3.901832 1.080921 1.799264 17 C 3.253870 2.763443 3.191837 2.942619 4.023526 18 H 3.093815 2.767228 2.969585 2.716895 3.742386 19 H 4.017664 3.185622 3.276642 4.023086 5.103717 16 17 18 19 16 H 0.000000 17 C 2.708020 0.000000 18 H 2.106383 1.080878 0.000000 19 H 3.731847 1.080728 1.795295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033899 0.6378689 0.5634163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1319968400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102195094211E-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=5.57D-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 0.000114934 -0.000104347 -0.000319747 2 6 -0.000018247 0.000045671 0.000013346 3 6 -0.000393372 0.000147387 0.000418558 4 6 -0.000611446 0.000110462 0.000473355 5 6 -0.000582076 -0.000069155 0.000313075 6 6 -0.000177621 -0.000146820 -0.000111455 7 1 0.000043203 -0.000008304 -0.000055725 8 1 0.000015216 0.000009344 -0.000005371 9 1 -0.000071285 -0.000013935 0.000043853 10 1 -0.000006717 -0.000022631 -0.000024041 11 8 0.001449479 0.000202309 -0.000986080 12 16 0.001954800 0.000177280 -0.001474749 13 8 0.000055460 -0.000921385 -0.000236294 14 6 -0.000917810 0.000212944 0.000796037 15 1 -0.000102147 0.000006435 0.000097350 16 1 -0.000073474 0.000026390 0.000065307 17 6 -0.000580134 0.000283737 0.000840196 18 1 -0.000055046 0.000036671 0.000064464 19 1 -0.000043717 0.000027949 0.000087923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954800 RMS 0.000501837 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 = 0.005451666 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 4.30877 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754313 -1.158674 -0.481777 2 6 0 -1.624249 -1.554634 0.136374 3 6 0 -0.685670 -0.593788 0.739416 4 6 0 -1.020989 0.847723 0.615677 5 6 0 -2.265690 1.194461 -0.088405 6 6 0 -3.083661 0.255597 -0.602595 7 1 0 -3.455669 -1.873123 -0.911548 8 1 0 -1.366815 -2.609309 0.231026 9 1 0 -2.492497 2.257816 -0.175792 10 1 0 -4.005064 0.513620 -1.121045 11 8 0 1.618896 1.194824 -0.728627 12 16 0 2.079298 -0.143347 -0.707289 13 8 0 3.232442 -0.764906 -0.175766 14 6 0 -0.224404 1.823392 1.088267 15 1 0 -0.440529 2.875839 0.965750 16 1 0 0.706469 1.647720 1.608797 17 6 0 0.429499 -1.033423 1.353222 18 1 0 1.114510 -0.397152 1.895451 19 1 0 0.689477 -2.079270 1.433676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467731 1.472351 0.000000 4 C 2.869573 2.522890 1.485161 0.000000 5 C 2.435311 2.831871 2.525784 1.471475 0.000000 6 C 1.457131 2.439855 2.876249 2.467674 1.347195 7 H 1.089514 2.133934 3.469190 3.957662 3.391708 8 H 2.130160 1.089757 2.187407 3.495514 3.921566 9 H 3.440143 3.922510 3.497696 2.186350 1.090781 10 H 2.183943 3.395152 3.963085 3.468794 2.134317 11 O 4.972408 4.338864 3.265778 2.982721 3.936990 12 S 4.944243 4.052131 3.152920 3.513437 4.588210 13 O 6.007490 4.930371 4.027213 4.617210 5.837483 14 C 4.214047 3.778456 2.485401 1.345295 2.438639 15 H 4.870958 4.660274 3.485632 2.138397 2.696199 16 H 4.921723 4.225558 2.778169 2.147182 3.452486 17 C 3.676897 2.443412 1.346714 2.487287 3.782300 18 H 4.604228 3.454695 2.148424 2.783503 4.230209 19 H 4.046746 2.703991 2.140020 3.487421 4.665518 6 7 8 9 10 6 C 0.000000 7 H 2.182955 0.000000 8 H 3.442407 2.492139 0.000000 9 H 2.130849 4.305078 5.012143 0.000000 10 H 1.088278 2.458102 4.305942 2.494711 0.000000 11 O 4.797090 5.932703 4.930196 4.282421 5.678640 12 S 5.179408 5.802561 4.340173 5.191280 6.133699 13 O 6.412236 6.819117 4.971968 6.473931 7.410107 14 C 3.673193 5.301373 4.657124 2.632645 4.570552 15 H 4.038753 5.930258 5.611121 2.428095 4.758225 16 H 4.603623 6.005986 4.931435 3.713537 5.562082 17 C 4.222450 4.574802 2.639978 4.659207 5.308548 18 H 4.928585 5.562757 3.717650 4.934512 6.011554 19 H 4.882067 4.767055 2.440420 5.614773 5.940404 11 12 13 14 15 11 O 0.000000 12 S 1.415318 0.000000 13 O 2.598024 1.413717 0.000000 14 C 2.663448 3.521239 4.499650 0.000000 15 H 3.152452 4.273649 5.296112 1.081372 0.000000 16 H 2.549743 3.233703 3.922495 1.080896 1.799275 17 C 3.273201 2.785639 3.204122 2.942649 4.023607 18 H 3.110398 2.787380 2.985099 2.715705 3.740984 19 H 4.032253 3.203613 3.283980 4.023090 5.103820 16 17 18 19 16 H 0.000000 17 C 2.707500 0.000000 18 H 2.104797 1.080783 0.000000 19 H 3.731140 1.080675 1.795385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926603 0.6343865 0.5613692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7625751059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104587294533E-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 0.000107654 -0.000097806 -0.000288116 2 6 -0.000009441 0.000045823 0.000009014 3 6 -0.000362848 0.000141778 0.000380236 4 6 -0.000573134 0.000104357 0.000436085 5 6 -0.000549088 -0.000068770 0.000290114 6 6 -0.000172009 -0.000140597 -0.000091919 7 1 0.000040779 -0.000007364 -0.000050005 8 1 0.000015403 0.000009480 -0.000005513 9 1 -0.000067233 -0.000014104 0.000040619 10 1 -0.000007270 -0.000021689 -0.000020509 11 8 0.001375254 0.000195534 -0.000884299 12 16 0.001799241 0.000146181 -0.001346328 13 8 0.000031912 -0.000859805 -0.000222897 14 6 -0.000854983 0.000200167 0.000721613 15 1 -0.000094201 0.000006494 0.000085992 16 1 -0.000069816 0.000025291 0.000062139 17 6 -0.000521241 0.000273680 0.000746969 18 1 -0.000051292 0.000034509 0.000060219 19 1 -0.000037685 0.000026843 0.000076586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799241 RMS 0.000462689 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 = 0.005636048 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 4.57809 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752827 -1.160117 -0.485746 2 6 0 -1.624358 -1.554085 0.136429 3 6 0 -0.690500 -0.591787 0.744750 4 6 0 -1.028894 0.849333 0.621782 5 6 0 -2.273301 1.193667 -0.084318 6 6 0 -3.086285 0.253518 -0.603906 7 1 0 -3.450078 -1.875557 -0.920456 8 1 0 -1.364226 -2.608207 0.229965 9 1 0 -2.503679 2.256459 -0.169031 10 1 0 -4.006895 0.509870 -1.124621 11 8 0 1.633460 1.196824 -0.737747 12 16 0 2.088443 -0.142434 -0.714381 13 8 0 3.233151 -0.774228 -0.177900 14 6 0 -0.236448 1.826137 1.098353 15 1 0 -0.456212 2.878211 0.979699 16 1 0 0.695063 1.651640 1.618095 17 6 0 0.422258 -1.029550 1.363601 18 1 0 1.106474 -0.391141 1.904157 19 1 0 0.683682 -2.074853 1.445784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467856 1.472468 0.000000 4 C 2.869923 2.523206 1.485416 0.000000 5 C 2.435444 2.831960 2.525957 1.471629 0.000000 6 C 1.457230 2.439827 2.876317 2.467826 1.347143 7 H 1.089489 2.133918 3.469330 3.957987 3.391764 8 H 2.130123 1.089766 2.187432 3.495791 3.921662 9 H 3.440258 3.922595 3.497874 2.186407 1.090769 10 H 2.183966 3.395091 3.963165 3.468956 2.134281 11 O 4.985799 4.352593 3.285988 3.009517 3.961030 12 S 4.952358 4.062207 3.170727 3.533655 4.605101 13 O 6.006299 4.929744 4.034800 4.630386 5.848281 14 C 4.214173 3.778558 2.485470 1.345079 2.438750 15 H 4.871351 4.660571 3.485826 2.138320 2.696597 16 H 4.921389 4.225130 2.777676 2.146710 3.452410 17 C 3.676724 2.443303 1.346419 2.487236 3.782222 18 H 4.604038 3.454670 2.147928 2.782635 4.229483 19 H 4.046869 2.704193 2.139932 3.487516 4.665639 6 7 8 9 10 6 C 0.000000 7 H 2.183005 0.000000 8 H 3.442426 2.492193 0.000000 9 H 2.130802 4.305098 5.012237 0.000000 10 H 1.088294 2.458046 4.305928 2.494671 0.000000 11 O 4.814949 5.942665 4.939721 4.308385 5.695189 12 S 5.191030 5.807013 4.346579 5.209575 6.143854 13 O 6.416621 6.813947 4.966458 6.488171 7.413735 14 C 3.673199 5.301467 4.657187 2.632826 4.570607 15 H 4.039072 5.930610 5.611361 2.428637 4.758630 16 H 4.603328 6.005627 4.930910 3.713701 5.561883 17 C 4.222230 4.574673 2.639851 4.659176 5.308340 18 H 4.928001 5.562741 3.717883 4.933669 6.010978 19 H 4.882130 4.767262 2.440617 5.614905 5.940480 11 12 13 14 15 11 O 0.000000 12 S 1.414626 0.000000 13 O 2.599517 1.413271 0.000000 14 C 2.695153 3.544911 4.519828 0.000000 15 H 3.184872 4.297612 5.318999 1.081311 0.000000 16 H 2.576322 3.255864 3.943644 1.080876 1.799294 17 C 3.292327 2.807340 3.215981 2.942652 4.023641 18 H 3.127140 2.807643 3.000746 2.714605 3.739688 19 H 4.046450 3.220856 3.290558 4.023068 5.103865 16 17 18 19 16 H 0.000000 17 C 2.707022 0.000000 18 H 2.103341 1.080702 0.000000 19 H 3.730492 1.080627 1.795479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7821884 0.6309258 0.5593012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3965922513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106795787371E-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 0.000099630 -0.000091611 -0.000257969 2 6 -0.000001538 0.000045546 0.000004843 3 6 -0.000333855 0.000135822 0.000344577 4 6 -0.000536185 0.000098679 0.000401123 5 6 -0.000516073 -0.000067806 0.000266869 6 6 -0.000166387 -0.000134608 -0.000074654 7 1 0.000038184 -0.000006565 -0.000044596 8 1 0.000015496 0.000009591 -0.000005708 9 1 -0.000063114 -0.000014085 0.000037238 10 1 -0.000007723 -0.000020771 -0.000017377 11 8 0.001305113 0.000188069 -0.000795297 12 16 0.001658692 0.000120659 -0.001232062 13 8 0.000010317 -0.000801928 -0.000209904 14 6 -0.000798605 0.000187808 0.000657808 15 1 -0.000087269 0.000006334 0.000076594 16 1 -0.000066465 0.000024148 0.000059107 17 6 -0.000469724 0.000262617 0.000666228 18 1 -0.000047898 0.000032379 0.000056202 19 1 -0.000032595 0.000025724 0.000066978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658692 RMS 0.000427429 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 = 0.005852319 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 4.84742 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751350 -1.161582 -0.489580 2 6 0 -1.624360 -1.553496 0.136429 3 6 0 -0.695305 -0.589710 0.749976 4 6 0 -1.036897 0.850957 0.627841 5 6 0 -2.281014 1.192824 -0.080256 6 6 0 -3.089031 0.251362 -0.605072 7 1 0 -3.444484 -1.878043 -0.929104 8 1 0 -1.361418 -2.607034 0.228781 9 1 0 -2.515012 2.255018 -0.162350 10 1 0 -4.008921 0.505994 -1.127933 11 8 0 1.648388 1.198929 -0.746631 12 16 0 2.097545 -0.141590 -0.721421 13 8 0 3.233688 -0.783662 -0.180048 14 6 0 -0.248604 1.828943 1.108326 15 1 0 -0.471934 2.880601 0.993210 16 1 0 0.683315 1.655720 1.627730 17 6 0 0.415205 -1.025542 1.373638 18 1 0 1.098353 -0.385068 1.912959 19 1 0 0.678249 -2.070281 1.457264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467966 1.472571 0.000000 4 C 2.870242 2.523488 1.485639 0.000000 5 C 2.435567 2.832035 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876366 2.467964 1.347098 7 H 1.089465 2.133904 3.469452 3.958282 3.391818 8 H 2.130091 1.089776 2.187452 3.496036 3.921745 9 H 3.440361 3.922666 3.498021 2.186462 1.090756 10 H 2.183984 3.395032 3.963226 3.469102 2.134250 11 O 4.999578 4.366522 3.306352 3.036612 3.985511 12 S 4.960434 4.072095 3.188390 3.553925 4.622070 13 O 6.004940 4.928837 4.042221 4.643551 5.859044 14 C 4.214294 3.778648 2.485526 1.344890 2.438866 15 H 4.871718 4.660833 3.485988 2.138254 2.696978 16 H 4.921088 4.224737 2.777229 2.146287 3.452353 17 C 3.676568 2.443203 1.346156 2.487179 3.782136 18 H 4.603844 3.454627 2.147468 2.781830 4.228803 19 H 4.046985 2.704382 2.139859 3.487592 4.665733 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.442439 2.492246 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088310 2.457998 4.305913 2.494633 0.000000 11 O 4.833328 5.953016 4.949315 4.334813 5.712328 12 S 5.202741 5.811410 4.352669 5.227999 6.154148 13 O 6.420958 6.808578 4.960527 6.502418 7.417350 14 C 3.673216 5.301558 4.657236 2.633014 4.570670 15 H 4.039381 5.930939 5.611566 2.429165 4.759020 16 H 4.603066 6.005298 4.930422 3.713872 5.561710 17 C 4.222019 4.574557 2.639735 4.659131 5.308139 18 H 4.927445 5.562704 3.718073 4.932887 6.010430 19 H 4.882177 4.767456 2.440803 5.615005 5.940538 11 12 13 14 15 11 O 0.000000 12 S 1.413991 0.000000 13 O 2.600935 1.412856 0.000000 14 C 2.726969 3.568668 4.540042 0.000000 15 H 3.217270 4.321553 5.341816 1.081255 0.000000 16 H 2.603385 3.278548 3.965230 1.080861 1.799319 17 C 3.311277 2.828588 3.227429 2.942638 4.023642 18 H 3.144043 2.828007 3.016490 2.713591 3.738493 19 H 4.060303 3.237425 3.296430 4.023029 5.103871 16 17 18 19 16 H 0.000000 17 C 2.706587 0.000000 18 H 2.102006 1.080633 0.000000 19 H 3.729902 1.080586 1.795575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719631 0.6274897 0.5572160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0341688852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108838764082E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000091451 -0.000085788 -0.000229958 2 6 0.000005175 0.000044888 0.000001374 3 6 -0.000306865 0.000129600 0.000312164 4 6 -0.000500946 0.000093292 0.000368837 5 6 -0.000483577 -0.000066410 0.000244115 6 6 -0.000160461 -0.000128802 -0.000059903 7 1 0.000035553 -0.000005883 -0.000039610 8 1 0.000015461 0.000009666 -0.000005854 9 1 -0.000059023 -0.000013910 0.000033866 10 1 -0.000008029 -0.000019873 -0.000014678 11 8 0.001238512 0.000180149 -0.000717241 12 16 0.001532000 0.000100225 -0.001130753 13 8 -0.000009543 -0.000747613 -0.000197537 14 6 -0.000747402 0.000175671 0.000602582 15 1 -0.000081118 0.000006015 0.000068716 16 1 -0.000063355 0.000022947 0.000056176 17 6 -0.000424691 0.000250921 0.000596433 18 1 -0.000044832 0.000030294 0.000052426 19 1 -0.000028310 0.000024609 0.000058845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532000 RMS 0.000395656 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 = 0.006100242 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 5.11675 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749891 -1.163066 -0.493265 2 6 0 -1.624260 -1.552869 0.136380 3 6 0 -0.700075 -0.587567 0.755089 4 6 0 -1.044977 0.852588 0.633845 5 6 0 -2.288797 1.191936 -0.076248 6 6 0 -3.091885 0.249136 -0.606101 7 1 0 -3.438916 -1.880575 -0.937459 8 1 0 -1.358408 -2.605796 0.227484 9 1 0 -2.526439 2.253500 -0.155808 10 1 0 -4.011122 0.502003 -1.130995 11 8 0 1.663658 1.201134 -0.755291 12 16 0 2.106603 -0.140804 -0.728419 13 8 0 3.234039 -0.793192 -0.182203 14 6 0 -0.260870 1.831795 1.118213 15 1 0 -0.487708 2.882999 1.006356 16 1 0 0.671244 1.659932 1.637694 17 6 0 0.408322 -1.021420 1.383363 18 1 0 1.090159 -0.378947 1.921848 19 1 0 0.673143 -2.065576 1.468180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468063 1.472661 0.000000 4 C 2.870535 2.523740 1.485834 0.000000 5 C 2.435682 2.832097 2.526220 1.471896 0.000000 6 C 1.457398 2.439759 2.876399 2.468088 1.347059 7 H 1.089442 2.133892 3.469560 3.958551 3.391870 8 H 2.130063 1.089785 2.187469 3.496253 3.921816 9 H 3.440456 3.922722 3.498143 2.186513 1.090744 10 H 2.184000 3.394973 3.963270 3.469234 2.134221 11 O 5.013732 4.380641 3.326850 3.063965 4.010372 12 S 4.968486 4.081807 3.205906 3.574219 4.639080 13 O 6.003415 4.927645 4.049451 4.656662 5.869726 14 C 4.214413 3.778727 2.485572 1.344724 2.438984 15 H 4.872061 4.661067 3.486124 2.138196 2.697341 16 H 4.920820 4.224378 2.776824 2.145910 3.452312 17 C 3.676425 2.443112 1.345920 2.487118 3.782044 18 H 4.603650 3.454571 2.147041 2.781085 4.228168 19 H 4.047092 2.704556 2.139798 3.487654 4.665804 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130720 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305898 2.494597 0.000000 11 O 4.852190 5.963755 4.958976 4.361624 5.730014 12 S 5.214527 5.815779 4.358467 5.246490 6.164562 13 O 6.425221 6.803025 4.954185 6.516606 7.420923 14 C 3.673243 5.301647 4.657274 2.633205 4.570740 15 H 4.039678 5.931247 5.611740 2.429675 4.759397 16 H 4.602837 6.004999 4.929970 3.714048 5.561563 17 C 4.221816 4.574451 2.639628 4.659074 5.307946 18 H 4.926917 5.562648 3.718226 4.932162 6.009908 19 H 4.882210 4.767637 2.440977 5.615076 5.940581 11 12 13 14 15 11 O 0.000000 12 S 1.413407 0.000000 13 O 2.602281 1.412471 0.000000 14 C 2.758905 3.592509 4.560267 0.000000 15 H 3.249684 4.345489 5.364556 1.081202 0.000000 16 H 2.630923 3.301725 3.987200 1.080849 1.799348 17 C 3.330084 2.849433 3.238482 2.942611 4.023617 18 H 3.161113 2.848470 3.032301 2.712654 3.737390 19 H 4.073860 3.253398 3.301653 4.022978 5.103847 16 17 18 19 16 H 0.000000 17 C 2.706189 0.000000 18 H 2.100776 1.080574 0.000000 19 H 3.729362 1.080549 1.795670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619703 0.6240807 0.5551170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6754146567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110732239878E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-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 0.000083546 -0.000080333 -0.000204441 2 6 0.000010555 0.000043902 -0.000001066 3 6 -0.000282127 0.000123154 0.000283248 4 6 -0.000467601 0.000088075 0.000339368 5 6 -0.000451979 -0.000064718 0.000222374 6 6 -0.000154028 -0.000123121 -0.000047727 7 1 0.000032989 -0.000005292 -0.000035099 8 1 0.000015272 0.000009699 -0.000005884 9 1 -0.000055033 -0.000013612 0.000030617 10 1 -0.000008159 -0.000018984 -0.000012413 11 8 0.001175002 0.000171980 -0.000648372 12 16 0.001417857 0.000084282 -0.001041164 13 8 -0.000027868 -0.000696580 -0.000185968 14 6 -0.000700324 0.000163703 0.000554161 15 1 -0.000075560 0.000005588 0.000062011 16 1 -0.000060417 0.000021692 0.000053298 17 6 -0.000385355 0.000238804 0.000536193 18 1 -0.000042058 0.000028261 0.000048900 19 1 -0.000024713 0.000023501 0.000051964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417857 RMS 0.000366963 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 = 0.006381969 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 5.38608 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748457 -1.164570 -0.496793 2 6 0 -1.624070 -1.552212 0.136292 3 6 0 -0.704804 -0.585369 0.760095 4 6 0 -1.053114 0.854220 0.639788 5 6 0 -2.296621 1.191004 -0.072314 6 6 0 -3.094831 0.246845 -0.607009 7 1 0 -3.433394 -1.883147 -0.945506 8 1 0 -1.355219 -2.604497 0.226094 9 1 0 -2.537912 2.251912 -0.149444 10 1 0 -4.013473 0.497907 -1.133835 11 8 0 1.679243 1.203433 -0.763737 12 16 0 2.115620 -0.140060 -0.735387 13 8 0 3.234193 -0.802801 -0.184360 14 6 0 -0.273235 1.834678 1.128029 15 1 0 -0.503532 2.885396 1.019191 16 1 0 0.658877 1.664247 1.647966 17 6 0 0.401592 -1.017205 1.392813 18 1 0 1.081898 -0.372794 1.930818 19 1 0 0.668329 -2.060759 1.478597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468148 1.472740 0.000000 4 C 2.870804 2.523967 1.486004 0.000000 5 C 2.435789 2.832150 2.526318 1.472013 0.000000 6 C 1.457469 2.439722 2.876418 2.468201 1.347024 7 H 1.089420 2.133883 3.469655 3.958796 3.391920 8 H 2.130040 1.089794 2.187482 3.496446 3.921876 9 H 3.440541 3.922768 3.498243 2.186562 1.090732 10 H 2.184014 3.394916 3.963300 3.469355 2.134196 11 O 5.028243 4.394941 3.347470 3.091538 4.035556 12 S 4.976524 4.091366 3.223284 3.594519 4.656099 13 O 6.001716 4.926170 4.056473 4.669682 5.880281 14 C 4.214529 3.778799 2.485610 1.344578 2.439104 15 H 4.872383 4.661275 3.486238 2.138145 2.697687 16 H 4.920581 4.224052 2.776457 2.145572 3.452287 17 C 3.676294 2.443027 1.345707 2.487055 3.781948 18 H 4.603458 3.454506 2.146645 2.780395 4.227575 19 H 4.047191 2.704718 2.139747 3.487703 4.665857 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130684 4.305150 5.012434 0.000000 10 H 1.088339 2.457921 4.305884 2.494562 0.000000 11 O 4.871489 5.974870 4.968708 4.388742 5.748196 12 S 5.226373 5.820142 4.364014 5.264999 6.175074 13 O 6.429380 6.797294 4.947452 6.530672 7.424419 14 C 3.673278 5.301733 4.657301 2.633397 4.570817 15 H 4.039964 5.931537 5.611890 2.430166 4.759760 16 H 4.602637 6.004730 4.929552 3.714228 5.561441 17 C 4.221621 4.574353 2.639529 4.659008 5.307760 18 H 4.926417 5.562577 3.718349 4.931490 6.009411 19 H 4.882230 4.767804 2.441140 5.615125 5.940610 11 12 13 14 15 11 O 0.000000 12 S 1.412870 0.000000 13 O 2.603559 1.412113 0.000000 14 C 2.790953 3.616426 4.580470 0.000000 15 H 3.282124 4.369426 5.387200 1.081153 0.000000 16 H 2.658911 3.325356 4.009488 1.080839 1.799378 17 C 3.348781 2.869932 3.249165 2.942573 4.023573 18 H 3.178355 2.869041 3.048157 2.711787 3.736370 19 H 4.087170 3.268862 3.306288 4.022918 5.103800 16 17 18 19 16 H 0.000000 17 C 2.705824 0.000000 18 H 2.099640 1.080523 0.000000 19 H 3.728867 1.080516 1.795764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7521935 0.6207006 0.5530079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3204187871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112490157223E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 0.000076207 -0.000075240 -0.000181546 2 6 0.000014542 0.000042617 -0.000002353 3 6 -0.000259697 0.000116508 0.000257848 4 6 -0.000436203 0.000082950 0.000312655 5 6 -0.000421556 -0.000062852 0.000201969 6 6 -0.000146967 -0.000117500 -0.000038025 7 1 0.000030560 -0.000004767 -0.000031073 8 1 0.000014924 0.000009678 -0.000005765 9 1 -0.000051189 -0.000013228 0.000027559 10 1 -0.000008105 -0.000018098 -0.000010561 11 8 0.001114206 0.000163724 -0.000587081 12 16 0.001314940 0.000072244 -0.000962070 13 8 -0.000044813 -0.000648518 -0.000175321 14 6 -0.000656509 0.000151913 0.000511051 15 1 -0.000070456 0.000005097 0.000056199 16 1 -0.000057591 0.000020393 0.000050427 17 6 -0.000351036 0.000226401 0.000484301 18 1 -0.000039548 0.000026278 0.000045630 19 1 -0.000021708 0.000022399 0.000046157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314940 RMS 0.000340968 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 = 0.006707982 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 5.65541 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747051 -1.166090 -0.500164 2 6 0 -1.623802 -1.551528 0.136184 3 6 0 -0.709496 -0.583130 0.765007 4 6 0 -1.061293 0.855846 0.645669 5 6 0 -2.304460 1.190031 -0.068467 6 6 0 -3.097847 0.244497 -0.607815 7 1 0 -3.427927 -1.885752 -0.953246 8 1 0 -1.351880 -2.603147 0.224644 9 1 0 -2.549388 2.250258 -0.143282 10 1 0 -4.015944 0.493719 -1.136491 11 8 0 1.695118 1.205822 -0.771973 12 16 0 2.124598 -0.139343 -0.742343 13 8 0 3.234135 -0.812473 -0.186517 14 6 0 -0.285682 1.837577 1.137783 15 1 0 -0.519393 2.887780 1.031745 16 1 0 0.646248 1.668637 1.658516 17 6 0 0.394994 -1.012917 1.402028 18 1 0 1.073572 -0.366624 1.939871 19 1 0 0.663767 -2.055855 1.488586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347289 0.000000 3 C 2.468224 1.472810 0.000000 4 C 2.871052 2.524172 1.486154 0.000000 5 C 2.435889 2.832194 2.526398 1.472119 0.000000 6 C 1.457533 2.439682 2.876426 2.468304 1.346994 7 H 1.089398 2.133876 3.469738 3.959021 3.391969 8 H 2.130020 1.089803 2.187492 3.496618 3.921929 9 H 3.440620 3.922804 3.498325 2.186608 1.090719 10 H 2.184025 3.394861 3.963318 3.469466 2.134175 11 O 5.043085 4.409417 3.368208 3.119293 4.061009 12 S 4.984559 4.100803 3.240547 3.614813 4.673104 13 O 5.999834 4.924419 4.063278 4.682576 5.890670 14 C 4.214643 3.778862 2.485639 1.344449 2.439225 15 H 4.872686 4.661460 3.486331 2.138099 2.698015 16 H 4.920371 4.223753 2.776122 2.145270 3.452276 17 C 3.676172 2.442949 1.345515 2.486991 3.781849 18 H 4.603268 3.454434 2.146279 2.779755 4.227020 19 H 4.047281 2.704868 2.139705 3.487742 4.665893 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012478 0.000000 10 H 1.088352 2.457890 4.305869 2.494529 0.000000 11 O 4.891176 5.986341 4.978523 4.416099 5.766818 12 S 5.238260 5.824514 4.369359 5.283485 6.185659 13 O 6.433403 6.791382 4.940354 6.544565 7.427801 14 C 3.673321 5.301819 4.657320 2.633590 4.570900 15 H 4.040239 5.931810 5.612017 2.430638 4.760109 16 H 4.602464 6.004489 4.929163 3.714411 5.561342 17 C 4.221433 4.574262 2.639437 4.658935 5.307579 18 H 4.925943 5.562497 3.718448 4.930866 6.008940 19 H 4.882239 4.767959 2.441292 5.615155 5.940627 11 12 13 14 15 11 O 0.000000 12 S 1.412374 0.000000 13 O 2.604774 1.411779 0.000000 14 C 2.823092 3.640403 4.600614 0.000000 15 H 3.314580 4.393354 5.409715 1.081107 0.000000 16 H 2.687303 3.349393 4.032024 1.080832 1.799408 17 C 3.367403 2.890154 3.259506 2.942526 4.023512 18 H 3.195779 2.889738 3.064040 2.710981 3.735422 19 H 4.100286 3.283914 3.310402 4.022851 5.103734 16 17 18 19 16 H 0.000000 17 C 2.705485 0.000000 18 H 2.098584 1.080481 0.000000 19 H 3.728408 1.080487 1.795857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426139 0.6173511 0.5508922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9692419331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114124567218E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069577 -0.000070493 -0.000161226 2 6 0.000017190 0.000041062 -0.000002505 3 6 -0.000239539 0.000109690 0.000235811 4 6 -0.000406696 0.000077841 0.000288495 5 6 -0.000392461 -0.000060909 0.000183038 6 6 -0.000139288 -0.000111891 -0.000030571 7 1 0.000028311 -0.000004286 -0.000027513 8 1 0.000014426 0.000009595 -0.000005492 9 1 -0.000047517 -0.000012789 0.000024732 10 1 -0.000007875 -0.000017212 -0.000009082 11 8 0.001055812 0.000155567 -0.000531962 12 16 0.001222033 0.000063491 -0.000892262 13 8 -0.000060526 -0.000603113 -0.000165702 14 6 -0.000615270 0.000140361 0.000472047 15 1 -0.000065703 0.000004574 0.000051069 16 1 -0.000054828 0.000019075 0.000047526 17 6 -0.000321156 0.000213790 0.000439706 18 1 -0.000037274 0.000024352 0.000042621 19 1 -0.000019217 0.000021295 0.000041269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222033 RMS 0.000317321 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 = 0.007088862 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 5.92475 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745671 -1.167625 -0.503385 2 6 0 -1.623474 -1.550826 0.136076 3 6 0 -0.714156 -0.580863 0.769846 4 6 0 -1.069500 0.857458 0.651491 5 6 0 -2.312293 1.189017 -0.064717 6 6 0 -3.100913 0.242097 -0.608541 7 1 0 -3.422518 -1.888384 -0.960692 8 1 0 -1.348425 -2.601755 0.223174 9 1 0 -2.560834 2.248543 -0.137337 10 1 0 -4.018498 0.489453 -1.139005 11 8 0 1.711255 1.208300 -0.779995 12 16 0 2.133545 -0.138636 -0.749306 13 8 0 3.233854 -0.822192 -0.188675 14 6 0 -0.298191 1.840475 1.147472 15 1 0 -0.535269 2.890140 1.044036 16 1 0 0.633397 1.673075 1.669300 17 6 0 0.388502 -1.008579 1.411052 18 1 0 1.065179 -0.360455 1.949016 19 1 0 0.659412 -2.050887 1.498218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871280 2.524356 1.486285 0.000000 5 C 2.435982 2.832231 2.526463 1.472217 0.000000 6 C 1.457591 2.439642 2.876425 2.468398 1.346968 7 H 1.089378 2.133871 3.469813 3.959227 3.392015 8 H 2.130003 1.089811 2.187499 3.496771 3.921973 9 H 3.440692 3.922832 3.498391 2.186652 1.090707 10 H 2.184035 3.394806 3.963327 3.469567 2.134155 11 O 5.058234 4.424068 3.389060 3.147196 4.086678 12 S 4.992599 4.110155 3.257728 3.635097 4.690075 13 O 5.997757 4.922398 4.069863 4.695312 5.900854 14 C 4.214755 3.778918 2.485660 1.344335 2.439346 15 H 4.872971 4.661626 3.486408 2.138058 2.698327 16 H 4.920187 4.223480 2.775815 2.145000 3.452277 17 C 3.676058 2.442876 1.345340 2.486924 3.781748 18 H 4.603083 3.454358 2.145939 2.779161 4.226501 19 H 4.047365 2.705007 2.139670 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492449 0.000000 9 H 2.130620 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 O 4.911202 5.998144 4.988437 4.443632 5.785819 12 S 5.250173 5.828906 4.374561 5.301917 6.196288 13 O 6.437256 6.785283 4.932925 6.558237 7.431026 14 C 3.673369 5.301902 4.657330 2.633782 4.570987 15 H 4.040503 5.932068 5.612124 2.431091 4.760446 16 H 4.602317 6.004273 4.928800 3.714595 5.561265 17 C 4.221251 4.574178 2.639352 4.658856 5.307404 18 H 4.925493 5.562409 3.718526 4.930286 6.008493 19 H 4.882238 4.768103 2.441435 5.615170 5.940632 11 12 13 14 15 11 O 0.000000 12 S 1.411916 0.000000 13 O 2.605929 1.411466 0.000000 14 C 2.855284 3.664421 4.620652 0.000000 15 H 3.347020 4.417253 5.432060 1.081064 0.000000 16 H 2.716035 3.373781 4.054727 1.080825 1.799439 17 C 3.385988 2.910176 3.269541 2.942470 4.023439 18 H 3.213396 2.910594 3.079948 2.710230 3.734540 19 H 4.113263 3.298657 3.314069 4.022776 5.103654 16 17 18 19 16 H 0.000000 17 C 2.705168 0.000000 18 H 2.097599 1.080445 0.000000 19 H 3.727980 1.080461 1.795947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332113 0.6140331 0.5487733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6219115236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115645866105E-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 0.000063700 -0.000066065 -0.000143331 2 6 0.000018618 0.000039262 -0.000001631 3 6 -0.000221510 0.000102715 0.000216839 4 6 -0.000378999 0.000072717 0.000266610 5 6 -0.000364763 -0.000058954 0.000165602 6 6 -0.000131068 -0.000106295 -0.000025051 7 1 0.000026255 -0.000003835 -0.000024381 8 1 0.000013798 0.000009443 -0.000005078 9 1 -0.000044032 -0.000012322 0.000022146 10 1 -0.000007491 -0.000016323 -0.000007923 11 8 0.000999605 0.000147614 -0.000481830 12 16 0.001138004 0.000057546 -0.000830611 13 8 -0.000075102 -0.000560121 -0.000157168 14 6 -0.000576075 0.000129114 0.000436180 15 1 -0.000061221 0.000004048 0.000046462 16 1 -0.000052090 0.000017753 0.000044586 17 6 -0.000295242 0.000201040 0.000401520 18 1 -0.000035217 0.000022483 0.000039885 19 1 -0.000017172 0.000020181 0.000037173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138004 RMS 0.000295718 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 = 0.007543507 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 6.19408 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744316 -1.169174 -0.506465 2 6 0 -1.623102 -1.550112 0.135989 3 6 0 -0.718793 -0.578582 0.774636 4 6 0 -1.077723 0.859047 0.657258 5 6 0 -2.320102 1.187965 -0.061069 6 6 0 -3.104005 0.239652 -0.609210 7 1 0 -3.417166 -1.891036 -0.967864 8 1 0 -1.344891 -2.600329 0.221724 9 1 0 -2.572221 2.246772 -0.131616 10 1 0 -4.021100 0.485121 -1.141422 11 8 0 1.727630 1.210866 -0.787797 12 16 0 2.142468 -0.137921 -0.756299 13 8 0 3.233337 -0.831946 -0.190839 14 6 0 -0.310735 1.843359 1.157085 15 1 0 -0.551128 2.892463 1.056063 16 1 0 0.620369 1.677534 1.680267 17 6 0 0.382088 -1.004213 1.419935 18 1 0 1.056710 -0.354308 1.958271 19 1 0 0.655217 -2.045878 1.507573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468352 1.472928 0.000000 4 C 2.871492 2.524521 1.486400 0.000000 5 C 2.436070 2.832262 2.526515 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 1.089358 2.133867 3.469879 3.959416 3.392060 8 H 2.129989 1.089820 2.187504 3.496906 3.922012 9 H 3.440759 3.922853 3.498445 2.186694 1.090695 10 H 2.184042 3.394753 3.963328 3.469660 2.134138 11 O 5.073661 4.438894 3.410031 3.175211 4.112517 12 S 5.000655 4.119463 3.274868 3.655368 4.707000 13 O 5.995471 4.920119 4.076232 4.707862 5.910801 14 C 4.214863 3.778967 2.485674 1.344235 2.439466 15 H 4.873239 4.661774 3.486468 2.138019 2.698623 16 H 4.920025 4.223228 2.775532 2.144757 3.452288 17 C 3.675952 2.442808 1.345181 2.486857 3.781646 18 H 4.602904 3.454280 2.145624 2.778609 4.226014 19 H 4.047441 2.705136 2.139640 3.487794 4.665930 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130592 4.305195 5.012543 0.000000 10 H 1.088379 2.457840 4.305840 2.494469 0.000000 11 O 4.931516 6.010253 4.998473 4.471286 5.805140 12 S 5.262097 5.833326 4.379687 5.320271 6.206937 13 O 6.440905 6.778984 4.925196 6.571645 7.434052 14 C 3.673422 5.301984 4.657333 2.633973 4.571078 15 H 4.040757 5.932311 5.612214 2.431525 4.760771 16 H 4.602191 6.004080 4.928459 3.714779 5.561205 17 C 4.221074 4.574098 2.639272 4.658772 5.307233 18 H 4.925068 5.562317 3.718588 4.929746 6.008069 19 H 4.882229 4.768235 2.441568 5.615171 5.940628 11 12 13 14 15 11 O 0.000000 12 S 1.411492 0.000000 13 O 2.607028 1.411174 0.000000 14 C 2.887481 3.688456 4.640539 0.000000 15 H 3.379397 4.441097 5.454187 1.081024 0.000000 16 H 2.745022 3.398458 4.077515 1.080820 1.799469 17 C 3.404576 2.930084 3.279312 2.942407 4.023354 18 H 3.231221 2.931652 3.095886 2.709529 3.733717 19 H 4.126158 3.313206 3.317369 4.022695 5.103562 16 17 18 19 16 H 0.000000 17 C 2.704869 0.000000 18 H 2.096679 1.080415 0.000000 19 H 3.727578 1.080438 1.796033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7239648 0.6107472 0.5466540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2784212678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117063063398E-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 0.000058539 -0.000061948 -0.000127620 2 6 0.000019002 0.000037248 0.000000076 3 6 -0.000205447 0.000095598 0.000200633 4 6 -0.000352982 0.000067544 0.000246659 5 6 -0.000338496 -0.000057044 0.000149629 6 6 -0.000122447 -0.000100707 -0.000021133 7 1 0.000024398 -0.000003403 -0.000021638 8 1 0.000013066 0.000009222 -0.000004552 9 1 -0.000040736 -0.000011841 0.000019799 10 1 -0.000006982 -0.000015435 -0.000007029 11 8 0.000945427 0.000140005 -0.000435729 12 16 0.001061946 0.000053905 -0.000776048 13 8 -0.000088672 -0.000519326 -0.000149776 14 6 -0.000538537 0.000118256 0.000402718 15 1 -0.000056957 0.000003544 0.000042252 16 1 -0.000049348 0.000016444 0.000041605 17 6 -0.000272886 0.000188215 0.000368972 18 1 -0.000033364 0.000020667 0.000037413 19 1 -0.000015524 0.000019057 0.000033767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061946 RMS 0.000275908 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 = 0.008076535 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 6.46341 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742980 -1.170737 -0.509414 2 6 0 -1.622703 -1.549395 0.135946 3 6 0 -0.723421 -0.576301 0.779405 4 6 0 -1.085950 0.860605 0.662973 5 6 0 -2.327869 1.186873 -0.057525 6 6 0 -3.107103 0.237166 -0.609845 7 1 0 -3.411865 -1.893703 -0.974788 8 1 0 -1.341314 -2.598883 0.220334 9 1 0 -2.583526 2.244948 -0.126118 10 1 0 -4.023716 0.480735 -1.143782 11 8 0 1.744218 1.213522 -0.795364 12 16 0 2.151376 -0.137180 -0.763345 13 8 0 3.232570 -0.841723 -0.193014 14 6 0 -0.323285 1.846214 1.166603 15 1 0 -0.566933 2.894739 1.067811 16 1 0 0.607214 1.681989 1.691353 17 6 0 0.375718 -0.999842 1.428733 18 1 0 1.048151 -0.348204 1.967662 19 1 0 0.651127 -2.040856 1.516732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468406 1.472977 0.000000 4 C 2.871687 2.524671 1.486500 0.000000 5 C 2.436153 2.832287 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468562 1.346924 7 H 1.089339 2.133864 3.469938 3.959589 3.392103 8 H 2.129977 1.089828 2.187507 3.497027 3.922046 9 H 3.440820 3.922869 3.498487 2.186733 1.090683 10 H 2.184048 3.394701 3.963322 3.469745 2.134123 11 O 5.089342 4.453898 3.431123 3.203303 4.138479 12 S 5.008736 4.128771 3.292015 3.675628 4.723868 13 O 5.992959 4.917591 4.082391 4.720196 5.920476 14 C 4.214968 3.779009 2.485682 1.344146 2.439586 15 H 4.873491 4.661905 3.486516 2.137984 2.698904 16 H 4.919880 4.222993 2.775269 2.144538 3.452307 17 C 3.675853 2.442743 1.345035 2.486790 3.781543 18 H 4.602731 3.454201 2.145332 2.778096 4.225559 19 H 4.047510 2.705256 2.139615 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442438 2.492544 0.000000 9 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 O 4.952071 6.022643 5.008651 4.499011 5.824726 12 S 5.274021 5.837784 4.384802 5.338528 6.217581 13 O 6.444315 6.772470 4.917203 6.584754 7.436837 14 C 3.673479 5.302062 4.657327 2.634162 4.571171 15 H 4.041001 5.932539 5.612287 2.431942 4.761083 16 H 4.602084 6.003905 4.928136 3.714962 5.561162 17 C 4.220904 4.574023 2.639197 4.658685 5.307067 18 H 4.924665 5.562222 3.718636 4.929241 6.007666 19 H 4.882213 4.768357 2.441693 5.615162 5.940616 11 12 13 14 15 11 O 0.000000 12 S 1.411098 0.000000 13 O 2.608073 1.410900 0.000000 14 C 2.919620 3.712478 4.660222 0.000000 15 H 3.411647 4.464848 5.476044 1.080986 0.000000 16 H 2.774167 3.423354 4.100300 1.080814 1.799497 17 C 3.423212 2.949975 3.288871 2.942338 4.023260 18 H 3.249278 2.952970 3.111876 2.708874 3.732948 19 H 4.139035 3.327684 3.320392 4.022608 5.103459 16 17 18 19 16 H 0.000000 17 C 2.704585 0.000000 18 H 2.095818 1.080390 0.000000 19 H 3.727197 1.080418 1.796117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148531 0.6074938 0.5445371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9387369576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118384059345E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054015 -0.000058126 -0.000113842 2 6 0.000018524 0.000035044 0.000002396 3 6 -0.000191145 0.000088356 0.000186839 4 6 -0.000328526 0.000062331 0.000228338 5 6 -0.000313648 -0.000055207 0.000135015 6 6 -0.000113603 -0.000095170 -0.000018457 7 1 0.000022726 -0.000002984 -0.000019233 8 1 0.000012258 0.000008937 -0.000003943 9 1 -0.000037630 -0.000011361 0.000017677 10 1 -0.000006384 -0.000014551 -0.000006342 11 8 0.000893230 0.000132839 -0.000392931 12 16 0.000993024 0.000052162 -0.000727621 13 8 -0.000101308 -0.000480578 -0.000143540 14 6 -0.000502390 0.000107864 0.000371126 15 1 -0.000052870 0.000003078 0.000038355 16 1 -0.000046590 0.000015163 0.000038602 17 6 -0.000253743 0.000175376 0.000341380 18 1 -0.000031715 0.000018908 0.000035218 19 1 -0.000014223 0.000017918 0.000030961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993024 RMS 0.000257687 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 = 0.008701004 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 6.73275 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741661 -1.172313 -0.512243 2 6 0 -1.622296 -1.548684 0.135967 3 6 0 -0.728051 -0.574037 0.784179 4 6 0 -1.094171 0.862122 0.668637 5 6 0 -2.335578 1.185741 -0.054088 6 6 0 -3.110187 0.234645 -0.610465 7 1 0 -3.406608 -1.896379 -0.981489 8 1 0 -1.337728 -2.597428 0.219042 9 1 0 -2.594725 2.243072 -0.120843 10 1 0 -4.026315 0.476308 -1.146122 11 8 0 1.760997 1.216272 -0.802676 12 16 0 2.160281 -0.136392 -0.770467 13 8 0 3.231541 -0.851511 -0.195212 14 6 0 -0.335807 1.849027 1.176001 15 1 0 -0.582640 2.896960 1.079254 16 1 0 0.593987 1.686420 1.702490 17 6 0 0.369356 -0.995491 1.437504 18 1 0 1.039477 -0.342165 1.977226 19 1 0 0.647085 -2.035845 1.525784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468454 1.473021 0.000000 4 C 2.871868 2.524805 1.486589 0.000000 5 C 2.436231 2.832309 2.526589 1.472465 0.000000 6 C 1.457734 2.439517 2.876381 2.468633 1.346907 7 H 1.089320 2.133862 3.469991 3.959749 3.392144 8 H 2.129967 1.089837 2.187509 3.497133 3.922075 9 H 3.440877 3.922880 3.498519 2.186770 1.090671 10 H 2.184053 3.394651 3.963311 3.469823 2.134110 11 O 5.105253 4.469083 3.452343 3.231434 4.164522 12 S 5.016856 4.138125 3.309217 3.695877 4.740673 13 O 5.990205 4.914821 4.088346 4.732288 5.929850 14 C 4.215067 3.779043 2.485683 1.344067 2.439703 15 H 4.873727 4.662020 3.486551 2.137952 2.699171 16 H 4.919750 4.222773 2.775023 2.144341 3.452333 17 C 3.675759 2.442683 1.344901 2.486723 3.781440 18 H 4.602565 3.454122 2.145060 2.777618 4.225130 19 H 4.047573 2.705367 2.139594 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 2.183298 0.000000 8 H 3.442431 2.492591 0.000000 9 H 2.130542 4.305220 5.012584 0.000000 10 H 1.088403 2.457801 4.305813 2.494415 0.000000 11 O 4.972823 6.035289 5.018994 4.526757 5.844526 12 S 5.285934 5.842289 4.389976 5.356673 6.228201 13 O 6.447455 6.765723 4.908976 6.597526 7.439342 14 C 3.673537 5.302136 4.657314 2.634347 4.571265 15 H 4.041233 5.932753 5.612346 2.432342 4.761381 16 H 4.601991 6.003745 4.927829 3.715143 5.561129 17 C 4.220738 4.573951 2.639126 4.658595 5.306905 18 H 4.924283 5.562126 3.718672 4.928769 6.007283 19 H 4.882190 4.768469 2.441810 5.615144 5.940595 11 12 13 14 15 11 O 0.000000 12 S 1.410732 0.000000 13 O 2.609068 1.410642 0.000000 14 C 2.951631 3.736453 4.679647 0.000000 15 H 3.443691 4.488464 5.497570 1.080949 0.000000 16 H 2.803356 3.448396 4.122991 1.080810 1.799523 17 C 3.441942 2.969949 3.298272 2.942265 4.023160 18 H 3.267593 2.974619 3.127949 2.708263 3.732231 19 H 4.151962 3.342222 3.323234 4.022519 5.103350 16 17 18 19 16 H 0.000000 17 C 2.704316 0.000000 18 H 2.095017 1.080369 0.000000 19 H 3.726836 1.080400 1.796197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7058557 0.6042730 0.5424246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6028015387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000124 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119615911710E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050042 -0.000054597 -0.000101760 2 6 0.000017364 0.000032677 0.000005146 3 6 -0.000178404 0.000081030 0.000175112 4 6 -0.000305530 0.000057077 0.000211387 5 6 -0.000290208 -0.000053461 0.000121674 6 6 -0.000104719 -0.000089719 -0.000016722 7 1 0.000021224 -0.000002577 -0.000017120 8 1 0.000011401 0.000008595 -0.000003282 9 1 -0.000034708 -0.000010886 0.000015767 10 1 -0.000005730 -0.000013679 -0.000005814 11 8 0.000843026 0.000126173 -0.000352924 12 16 0.000930586 0.000051988 -0.000684459 13 8 -0.000113103 -0.000443779 -0.000138466 14 6 -0.000467466 0.000098004 0.000341029 15 1 -0.000048943 0.000002663 0.000034715 16 1 -0.000043810 0.000013929 0.000035595 17 6 -0.000237532 0.000162594 0.000318160 18 1 -0.000030256 0.000017207 0.000033282 19 1 -0.000013233 0.000016762 0.000028679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930586 RMS 0.000240901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009424774 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 7.00208 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740355 -1.173902 -0.514963 2 6 0 -1.621898 -1.547989 0.136072 3 6 0 -0.732700 -0.571805 0.788987 4 6 0 -1.102371 0.863588 0.674249 5 6 0 -2.343216 1.184568 -0.050758 6 6 0 -3.113240 0.232093 -0.611088 7 1 0 -3.401390 -1.899061 -0.987992 8 1 0 -1.334165 -2.595977 0.217880 9 1 0 -2.605801 2.241146 -0.115785 10 1 0 -4.028871 0.471849 -1.148472 11 8 0 1.777944 1.219122 -0.809707 12 16 0 2.169194 -0.135537 -0.777689 13 8 0 3.230235 -0.861301 -0.197445 14 6 0 -0.348264 1.851786 1.185243 15 1 0 -0.598200 2.899117 1.090353 16 1 0 0.580746 1.690807 1.713603 17 6 0 0.362960 -0.991185 1.446312 18 1 0 1.030660 -0.336217 1.987008 19 1 0 0.643028 -2.030875 1.534821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347120 0.000000 3 C 2.468498 1.473060 0.000000 4 C 2.872034 2.524925 1.486666 0.000000 5 C 2.436305 2.832326 2.526614 1.472535 0.000000 6 C 1.457774 2.439475 2.876357 2.468698 1.346891 7 H 1.089302 2.133861 3.470038 3.959894 3.392183 8 H 2.129959 1.089845 2.187509 3.497226 3.922100 9 H 3.440930 3.922886 3.498544 2.186805 1.090659 10 H 2.184057 3.394601 3.963294 3.469895 2.134098 11 O 5.121373 4.484453 3.473697 3.259562 4.190603 12 S 5.025027 4.147572 3.326529 3.716115 4.757410 13 O 5.987193 4.911819 4.094107 4.744109 5.938893 14 C 4.215161 3.779070 2.485679 1.343996 2.439818 15 H 4.873946 4.662120 3.486576 2.137921 2.699425 16 H 4.919631 4.222563 2.774791 2.144162 3.452362 17 C 3.675670 2.442626 1.344778 2.486657 3.781336 18 H 4.602405 3.454044 2.144807 2.777173 4.224727 19 H 4.047629 2.705470 2.139575 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088414 2.457784 4.305800 2.494390 0.000000 11 O 4.993732 6.048169 5.029527 4.554479 5.864492 12 S 5.297831 5.846849 4.395276 5.374692 6.238782 13 O 6.450293 6.758724 4.900545 6.609928 7.441529 14 C 3.673595 5.302205 4.657294 2.634529 4.571358 15 H 4.041453 5.932950 5.612389 2.432726 4.761667 16 H 4.601909 6.003596 4.927533 3.715322 5.561106 17 C 4.220577 4.573883 2.639060 4.658503 5.306746 18 H 4.923920 5.562030 3.718700 4.928325 6.006918 19 H 4.882161 4.768572 2.441919 5.615118 5.940566 11 12 13 14 15 11 O 0.000000 12 S 1.410391 0.000000 13 O 2.610014 1.410399 0.000000 14 C 2.983429 3.760339 4.698757 0.000000 15 H 3.475439 4.511893 5.518703 1.080914 0.000000 16 H 2.832466 3.473505 4.145498 1.080805 1.799547 17 C 3.460817 2.990116 3.307578 2.942189 4.023057 18 H 3.286202 2.996678 3.144149 2.707696 3.731563 19 H 4.165012 3.356961 3.326002 4.022427 5.103236 16 17 18 19 16 H 0.000000 17 C 2.704062 0.000000 18 H 2.094277 1.080351 0.000000 19 H 3.726494 1.080383 1.796273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6969532 0.6010848 0.5403188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2705480756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120765074303E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046522 -0.000051353 -0.000091133 2 6 0.000015690 0.000030186 0.000008138 3 6 -0.000167046 0.000073643 0.000165170 4 6 -0.000283903 0.000051804 0.000195572 5 6 -0.000268151 -0.000051817 0.000109498 6 6 -0.000095979 -0.000084415 -0.000015638 7 1 0.000019875 -0.000002184 -0.000015262 8 1 0.000010522 0.000008206 -0.000002605 9 1 -0.000031967 -0.000010421 0.000014045 10 1 -0.000005049 -0.000012826 -0.000005399 11 8 0.000794907 0.000120057 -0.000315378 12 16 0.000874074 0.000053064 -0.000645803 13 8 -0.000124143 -0.000408845 -0.000134536 14 6 -0.000433688 0.000088734 0.000312215 15 1 -0.000045159 0.000002312 0.000031281 16 1 -0.000041019 0.000012750 0.000032618 17 6 -0.000223978 0.000149950 0.000298763 18 1 -0.000028992 0.000015565 0.000031601 19 1 -0.000012515 0.000015591 0.000026853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874074 RMS 0.000225435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010260789 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 7.27141 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739060 -1.175505 -0.517583 2 6 0 -1.621524 -1.547319 0.136276 3 6 0 -0.737382 -0.569621 0.793855 4 6 0 -1.110537 0.864995 0.679804 5 6 0 -2.350768 1.183352 -0.047536 6 6 0 -3.116247 0.229513 -0.611727 7 1 0 -3.396205 -1.901743 -0.994321 8 1 0 -1.330657 -2.594543 0.216877 9 1 0 -2.616732 2.239171 -0.110942 10 1 0 -4.031360 0.467370 -1.150855 11 8 0 1.795039 1.222080 -0.816430 12 16 0 2.178128 -0.134593 -0.785034 13 8 0 3.228638 -0.871084 -0.199727 14 6 0 -0.360615 1.854479 1.194290 15 1 0 -0.613556 2.901203 1.101061 16 1 0 0.567551 1.695129 1.724614 17 6 0 0.356487 -0.986950 1.455221 18 1 0 1.021666 -0.330387 1.997061 19 1 0 0.638888 -2.025976 1.543937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468538 1.473096 0.000000 4 C 2.872188 2.525033 1.486733 0.000000 5 C 2.436375 2.832340 2.526632 1.472599 0.000000 6 C 1.457810 2.439434 2.876330 2.468757 1.346877 7 H 1.089284 2.133860 3.470081 3.960027 3.392220 8 H 2.129953 1.089853 2.187508 3.497308 3.922121 9 H 3.440979 3.922889 3.498560 2.186838 1.090647 10 H 2.184059 3.394553 3.963274 3.469960 2.134088 11 O 5.137682 4.500013 3.495191 3.287643 4.216682 12 S 5.033265 4.157157 3.343999 3.736341 4.774074 13 O 5.983906 4.908591 4.099683 4.755627 5.947575 14 C 4.215248 3.779089 2.485671 1.343933 2.439929 15 H 4.874148 4.662205 3.486592 2.137894 2.699665 16 H 4.919519 4.222362 2.774573 2.143999 3.452394 17 C 3.675585 2.442572 1.344663 2.486591 3.781233 18 H 4.602251 3.453968 2.144571 2.776760 4.224345 19 H 4.047678 2.705565 2.139559 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442413 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 O 5.014760 6.061264 5.040269 4.582129 5.884585 12 S 5.309709 5.851478 4.400767 5.392572 6.249313 13 O 6.452800 6.751458 4.891937 6.621927 7.443365 14 C 3.673652 5.302266 4.657265 2.634708 4.571448 15 H 4.041662 5.933131 5.612418 2.433095 4.761937 16 H 4.601836 6.003454 4.927246 3.715496 5.561088 17 C 4.220420 4.573817 2.638998 4.658407 5.306589 18 H 4.923574 5.561933 3.718720 4.927905 6.006568 19 H 4.882126 4.768664 2.442020 5.615083 5.940529 11 12 13 14 15 11 O 0.000000 12 S 1.410073 0.000000 13 O 2.610913 1.410169 0.000000 14 C 3.014923 3.784091 4.717490 0.000000 15 H 3.506787 4.535076 5.539373 1.080880 0.000000 16 H 2.861364 3.498595 4.167723 1.080800 1.799569 17 C 3.479891 3.010586 3.316855 2.942114 4.022952 18 H 3.305146 3.019236 3.160531 2.707172 3.730943 19 H 4.178263 3.372045 3.328805 4.022336 5.103121 16 17 18 19 16 H 0.000000 17 C 2.703825 0.000000 18 H 2.093601 1.080337 0.000000 19 H 3.726172 1.080368 1.796347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881276 0.5979293 0.5382213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9419109236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121837595706E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043378 -0.000048396 -0.000081765 2 6 0.000013652 0.000027600 0.000011222 3 6 -0.000156891 0.000066248 0.000156749 4 6 -0.000263596 0.000046540 0.000180748 5 6 -0.000247462 -0.000050272 0.000098412 6 6 -0.000087527 -0.000079310 -0.000015005 7 1 0.000018661 -0.000001808 -0.000013621 8 1 0.000009640 0.000007778 -0.000001933 9 1 -0.000029402 -0.000009967 0.000012500 10 1 -0.000004372 -0.000011999 -0.000005061 11 8 0.000749007 0.000114503 -0.000280121 12 16 0.000823005 0.000055130 -0.000610972 13 8 -0.000134500 -0.000375732 -0.000131723 14 6 -0.000401042 0.000080097 0.000284552 15 1 -0.000041520 0.000002027 0.000028034 16 1 -0.000038228 0.000011638 0.000029703 17 6 -0.000212847 0.000137532 0.000282706 18 1 -0.000027916 0.000013982 0.000030153 19 1 -0.000012040 0.000014409 0.000025422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823005 RMS 0.000211204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011217544 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 7.54075 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737775 -1.177125 -0.520111 2 6 0 -1.621190 -1.546686 0.136595 3 6 0 -0.742111 -0.567502 0.798808 4 6 0 -1.118653 0.866332 0.685294 5 6 0 -2.358220 1.182092 -0.044425 6 6 0 -3.119195 0.226909 -0.612392 7 1 0 -3.391049 -1.904423 -1.000498 8 1 0 -1.327230 -2.593141 0.216054 9 1 0 -2.627501 2.237148 -0.106311 10 1 0 -4.033765 0.462880 -1.153286 11 8 0 1.812260 1.225156 -0.822813 12 16 0 2.187093 -0.133539 -0.792520 13 8 0 3.226737 -0.880850 -0.202074 14 6 0 -0.372813 1.857095 1.203095 15 1 0 -0.628647 2.903211 1.111320 16 1 0 0.554468 1.699371 1.735440 17 6 0 0.349892 -0.982815 1.464298 18 1 0 1.012454 -0.324705 2.007441 19 1 0 0.634594 -2.021179 1.553227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473128 0.000000 4 C 2.872329 2.525128 1.486792 0.000000 5 C 2.436441 2.832351 2.526644 1.472658 0.000000 6 C 1.457843 2.439393 2.876300 2.468809 1.346865 7 H 1.089266 2.133860 3.470119 3.960147 3.392254 8 H 2.129948 1.089860 2.187506 3.497377 3.922140 9 H 3.441024 3.922889 3.498570 2.186869 1.090634 10 H 2.184060 3.394506 3.963249 3.470019 2.134078 11 O 5.154163 4.515767 3.516829 3.315629 4.242718 12 S 5.041587 4.166924 3.361679 3.756545 4.790658 13 O 5.980328 4.905143 4.105083 4.766811 5.955865 14 C 4.215326 3.779099 2.485659 1.343877 2.440036 15 H 4.874333 4.662275 3.486601 2.137868 2.699892 16 H 4.919411 4.222165 2.774367 2.143851 3.452427 17 C 3.675503 2.442521 1.344557 2.486527 3.781129 18 H 4.602103 3.453893 2.144351 2.776375 4.223983 19 H 4.047719 2.705652 2.139543 3.487823 4.665874 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130479 4.305251 5.012616 0.000000 10 H 1.088434 2.457754 4.305775 2.494346 0.000000 11 O 5.035874 6.074559 5.051241 4.609662 5.904768 12 S 5.321565 5.856189 4.406510 5.410300 6.259787 13 O 6.454947 6.743906 4.883174 6.633489 7.444817 14 C 3.673706 5.302319 4.657227 2.634882 4.571535 15 H 4.041857 5.933295 5.612433 2.433451 4.762193 16 H 4.601767 6.003315 4.926965 3.715666 5.561073 17 C 4.220265 4.573753 2.638940 4.658308 5.306433 18 H 4.923243 5.561838 3.718735 4.927505 6.006231 19 H 4.882083 4.768747 2.442115 5.615041 5.940483 11 12 13 14 15 11 O 0.000000 12 S 1.409776 0.000000 13 O 2.611766 1.409951 0.000000 14 C 3.046014 3.807653 4.735779 0.000000 15 H 3.537622 4.557943 5.559506 1.080848 0.000000 16 H 2.889910 3.523578 4.189573 1.080795 1.799587 17 C 3.499219 3.031469 3.326173 2.942043 4.022850 18 H 3.324469 3.042384 3.177153 2.706693 3.730373 19 H 4.191796 3.387620 3.331761 4.022247 5.103007 16 17 18 19 16 H 0.000000 17 C 2.703607 0.000000 18 H 2.092993 1.080324 0.000000 19 H 3.725872 1.080354 1.796417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6793632 0.5948071 0.5361339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6168401662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122839267585E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040545 -0.000045725 -0.000073481 2 6 0.000011356 0.000024947 0.000014277 3 6 -0.000147770 0.000058888 0.000149648 4 6 -0.000244548 0.000041329 0.000166788 5 6 -0.000228128 -0.000048824 0.000088327 6 6 -0.000079489 -0.000074451 -0.000014639 7 1 0.000017569 -0.000001448 -0.000012173 8 1 0.000008777 0.000007323 -0.000001290 9 1 -0.000027013 -0.000009525 0.000011119 10 1 -0.000003723 -0.000011207 -0.000004769 11 8 0.000705486 0.000109497 -0.000247094 12 16 0.000776953 0.000057953 -0.000579379 13 8 -0.000144241 -0.000344402 -0.000129967 14 6 -0.000369578 0.000072114 0.000258030 15 1 -0.000038025 0.000001812 0.000024958 16 1 -0.000035462 0.000010600 0.000026882 17 6 -0.000203916 0.000125431 0.000269521 18 1 -0.000027021 0.000012463 0.000028911 19 1 -0.000011772 0.000013225 0.000024331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776953 RMS 0.000198149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012309544 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 7.81007 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736500 -1.178761 -0.522553 2 6 0 -1.620909 -1.546100 0.137040 3 6 0 -0.746902 -0.565466 0.803868 4 6 0 -1.126701 0.867590 0.690711 5 6 0 -2.365558 1.180786 -0.041424 6 6 0 -3.122074 0.224282 -0.613089 7 1 0 -3.385921 -1.907097 -1.006540 8 1 0 -1.323910 -2.591786 0.215430 9 1 0 -2.638086 2.235077 -0.101889 10 1 0 -4.036073 0.458388 -1.155773 11 8 0 1.829588 1.228359 -0.828826 12 16 0 2.196099 -0.132351 -0.800164 13 8 0 3.224517 -0.890590 -0.204505 14 6 0 -0.384811 1.859624 1.211611 15 1 0 -0.643405 2.905136 1.121068 16 1 0 0.541562 1.703517 1.745999 17 6 0 0.343128 -0.978808 1.473606 18 1 0 1.002982 -0.319201 2.018207 19 1 0 0.630077 -2.016519 1.562784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872458 2.525211 1.486842 0.000000 5 C 2.436503 2.832359 2.526650 1.472712 0.000000 6 C 1.457874 2.439352 2.876266 2.468856 1.346854 7 H 1.089249 2.133860 3.470154 3.960255 3.392287 8 H 2.129945 1.089868 2.187503 3.497436 3.922155 9 H 3.441066 3.922886 3.498573 2.186898 1.090622 10 H 2.184060 3.394459 3.963220 3.470071 2.134070 11 O 5.170802 4.531716 3.538615 3.343470 4.268667 12 S 5.050008 4.176912 3.379610 3.776717 4.807154 13 O 5.976447 4.901479 4.110315 4.777625 5.963735 14 C 4.215395 3.779100 2.485644 1.343827 2.440139 15 H 4.874500 4.662330 3.486603 2.137844 2.700108 16 H 4.919304 4.221971 2.774173 2.143714 3.452460 17 C 3.675424 2.442472 1.344458 2.486464 3.781024 18 H 4.601960 3.453821 2.144146 2.776017 4.223637 19 H 4.047754 2.705731 2.139528 3.487816 4.665841 6 7 8 9 10 6 C 0.000000 7 H 2.183391 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130461 4.305259 5.012619 0.000000 10 H 1.088442 2.457740 4.305762 2.494326 0.000000 11 O 5.057042 6.088037 5.062462 4.637028 5.925009 12 S 5.333400 5.860995 4.412563 5.427859 6.270199 13 O 6.456709 6.736054 4.874279 6.644579 7.445859 14 C 3.673756 5.302361 4.657181 2.635051 4.571617 15 H 4.042039 5.933438 5.612434 2.433795 4.762434 16 H 4.601702 6.003176 4.926688 3.715832 5.561059 17 C 4.220112 4.573691 2.638886 4.658205 5.306276 18 H 4.922924 5.561742 3.718746 4.927121 6.005904 19 H 4.882033 4.768819 2.442204 5.614989 5.940427 11 12 13 14 15 11 O 0.000000 12 S 1.409498 0.000000 13 O 2.612575 1.409744 0.000000 14 C 3.076595 3.830966 4.753557 0.000000 15 H 3.567823 4.580419 5.579022 1.080816 0.000000 16 H 2.917963 3.548358 4.210950 1.080790 1.799603 17 C 3.518855 3.052871 3.335602 2.941978 4.022753 18 H 3.344222 3.066213 3.194081 2.706261 3.729852 19 H 4.205694 3.403827 3.334988 4.022164 5.102896 16 17 18 19 16 H 0.000000 17 C 2.703413 0.000000 18 H 2.092461 1.080314 0.000000 19 H 3.725597 1.080341 1.796484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6706467 0.5917187 0.5340584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2953179264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123775717249E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037963 -0.000043331 -0.000066123 2 6 0.000008953 0.000022281 0.000017202 3 6 -0.000139569 0.000051612 0.000143673 4 6 -0.000226746 0.000036185 0.000153665 5 6 -0.000210121 -0.000047468 0.000079165 6 6 -0.000071972 -0.000069883 -0.000014407 7 1 0.000016580 -0.000001112 -0.000010890 8 1 0.000007940 0.000006853 -0.000000679 9 1 -0.000024790 -0.000009092 0.000009878 10 1 -0.000003111 -0.000010453 -0.000004517 11 8 0.000664533 0.000104997 -0.000216310 12 16 0.000735449 0.000061346 -0.000550475 13 8 -0.000153395 -0.000314850 -0.000129219 14 6 -0.000339367 0.000064806 0.000232668 15 1 -0.000034686 0.000001662 0.000022051 16 1 -0.000032742 0.000009640 0.000024180 17 6 -0.000196934 0.000113751 0.000258763 18 1 -0.000026301 0.000011010 0.000027852 19 1 -0.000011686 0.000012044 0.000023524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735449 RMS 0.000186217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013535260 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.07940 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735237 -1.180417 -0.524913 2 6 0 -1.620696 -1.545573 0.137620 3 6 0 -0.751767 -0.563530 0.809054 4 6 0 -1.134661 0.868758 0.696041 5 6 0 -2.372767 1.179432 -0.038537 6 6 0 -3.124875 0.221636 -0.613821 7 1 0 -3.380821 -1.909761 -1.012460 8 1 0 -1.320719 -2.590490 0.215017 9 1 0 -2.648467 2.232960 -0.097674 10 1 0 -4.038274 0.453903 -1.158320 11 8 0 1.847002 1.231701 -0.834439 12 16 0 2.205153 -0.131009 -0.807975 13 8 0 3.221964 -0.900292 -0.207039 14 6 0 -0.396556 1.862056 1.219784 15 1 0 -0.657760 2.906973 1.130239 16 1 0 0.528901 1.707550 1.756210 17 6 0 0.336152 -0.974958 1.483204 18 1 0 0.993209 -0.313908 2.029418 19 1 0 0.625266 -2.012028 1.572697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872575 2.525284 1.486886 0.000000 5 C 2.436562 2.832365 2.526652 1.472762 0.000000 6 C 1.457902 2.439312 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960351 3.392317 8 H 2.129944 1.089875 2.187499 3.497484 3.922169 9 H 3.441106 3.922880 3.498569 2.186925 1.090610 10 H 2.184059 3.394414 3.963188 3.470118 2.134062 11 O 5.187584 4.547865 3.560551 3.371114 4.294489 12 S 5.058541 4.187155 3.397828 3.796836 4.823551 13 O 5.972249 4.897605 4.115385 4.788035 5.971152 14 C 4.215452 3.779092 2.485627 1.343781 2.440237 15 H 4.874648 4.662371 3.486601 2.137822 2.700311 16 H 4.919195 4.221778 2.773990 2.143588 3.452492 17 C 3.675347 2.442427 1.344365 2.486404 3.780917 18 H 4.601821 3.453751 2.143954 2.775685 4.223304 19 H 4.047779 2.705803 2.139513 3.487807 4.665800 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442383 2.492813 0.000000 9 H 2.130445 4.305266 5.012620 0.000000 10 H 1.088450 2.457728 4.305750 2.494308 0.000000 11 O 5.078234 6.101689 5.073949 4.664181 5.945278 12 S 5.345209 5.865909 4.418975 5.445228 6.280545 13 O 6.458062 6.727890 4.865272 6.655163 7.446465 14 C 3.673800 5.302392 4.657124 2.635217 4.571693 15 H 4.042206 5.933561 5.612418 2.434128 4.762659 16 H 4.601637 6.003033 4.926410 3.715994 5.561043 17 C 4.219959 4.573629 2.638837 4.658097 5.306118 18 H 4.922615 5.561647 3.718755 4.926750 6.005583 19 H 4.881974 4.768881 2.442288 5.614926 5.940359 11 12 13 14 15 11 O 0.000000 12 S 1.409237 0.000000 13 O 2.613340 1.409548 0.000000 14 C 3.106563 3.853960 4.770753 0.000000 15 H 3.597267 4.602421 5.597842 1.080785 0.000000 16 H 2.945384 3.572837 4.231758 1.080785 1.799616 17 C 3.538853 3.074885 3.345207 2.941921 4.022665 18 H 3.364453 3.090803 3.211376 2.705878 3.729383 19 H 4.220038 3.420801 3.338602 4.022089 5.102793 16 17 18 19 16 H 0.000000 17 C 2.703245 0.000000 18 H 2.092013 1.080306 0.000000 19 H 3.725350 1.080329 1.796549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6619686 0.5886657 0.5319968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9773677574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124652441918E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035606 -0.000041214 -0.000059582 2 6 0.000006487 0.000019617 0.000019962 3 6 -0.000132101 0.000044499 0.000138665 4 6 -0.000210140 0.000031181 0.000141299 5 6 -0.000193437 -0.000046192 0.000070906 6 6 -0.000065009 -0.000065640 -0.000014258 7 1 0.000015688 -0.000000802 -0.000009751 8 1 0.000007146 0.000006372 -0.000000122 9 1 -0.000022738 -0.000008671 0.000008775 10 1 -0.000002555 -0.000009746 -0.000004281 11 8 0.000626264 0.000100929 -0.000187814 12 16 0.000698091 0.000065118 -0.000523814 13 8 -0.000162008 -0.000287034 -0.000129357 14 6 -0.000310528 0.000058151 0.000208559 15 1 -0.000031510 0.000001571 0.000019311 16 1 -0.000030087 0.000008758 0.000021617 17 6 -0.000191678 0.000102591 0.000250003 18 1 -0.000025743 0.000009628 0.000026940 19 1 -0.000011747 0.000010884 0.000022941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698091 RMS 0.000175358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014903169 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.34872 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733987 -1.182094 -0.527193 2 6 0 -1.620561 -1.545115 0.138343 3 6 0 -0.756716 -0.561711 0.814382 4 6 0 -1.142513 0.869829 0.701269 5 6 0 -2.379831 1.178029 -0.035766 6 6 0 -3.127590 0.218973 -0.614590 7 1 0 -3.375752 -1.912413 -1.018271 8 1 0 -1.317678 -2.589268 0.214825 9 1 0 -2.658624 2.230798 -0.093665 10 1 0 -4.040361 0.449433 -1.160922 11 8 0 1.864480 1.235189 -0.839630 12 16 0 2.214260 -0.129493 -0.815958 13 8 0 3.219068 -0.909944 -0.209695 14 6 0 -0.407997 1.864383 1.227563 15 1 0 -0.671643 2.908719 1.138767 16 1 0 0.516551 1.711458 1.765995 17 6 0 0.328923 -0.971293 1.493144 18 1 0 0.983096 -0.308855 2.041122 19 1 0 0.620095 -2.007740 1.583043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347011 0.000000 3 C 2.468664 1.473208 0.000000 4 C 2.872681 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526648 1.472808 0.000000 6 C 1.457928 2.439273 2.876191 2.468933 1.346836 7 H 1.089213 2.133861 3.470211 3.960435 3.392345 8 H 2.129944 1.089882 2.187495 3.497522 3.922179 9 H 3.441142 3.922871 3.498559 2.186950 1.090597 10 H 2.184057 3.394369 3.963151 3.470160 2.134054 11 O 5.204496 4.564212 3.582635 3.398509 4.320144 12 S 5.067198 4.197680 3.416360 3.816876 4.839833 13 O 5.967725 4.893525 4.120298 4.798004 5.978089 14 C 4.215498 3.779072 2.485610 1.343740 2.440330 15 H 4.874776 4.662395 3.486595 2.137802 2.700504 16 H 4.919081 4.221583 2.773819 2.143473 3.452523 17 C 3.675271 2.442385 1.344279 2.486346 3.780806 18 H 4.601684 3.453685 2.143775 2.775377 4.222980 19 H 4.047797 2.705868 2.139497 3.487795 4.665750 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442373 2.492856 0.000000 9 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 O 5.099422 6.115500 5.085713 4.691073 5.965550 12 S 5.356990 5.870942 4.425786 5.462387 6.290822 13 O 6.458984 6.719405 4.856173 6.665207 7.446614 14 C 3.673838 5.302408 4.657055 2.635379 4.571762 15 H 4.042359 5.933661 5.612387 2.434452 4.762869 16 H 4.601572 6.002883 4.926131 3.716152 5.561025 17 C 4.219805 4.573569 2.638794 4.657980 5.305956 18 H 4.922312 5.561551 3.718764 4.926386 6.005265 19 H 4.881905 4.768933 2.442368 5.614851 5.940277 11 12 13 14 15 11 O 0.000000 12 S 1.408994 0.000000 13 O 2.614063 1.409361 0.000000 14 C 3.135814 3.876564 4.787296 0.000000 15 H 3.625834 4.623863 5.615885 1.080755 0.000000 16 H 2.972041 3.596914 4.251905 1.080780 1.799626 17 C 3.559260 3.097591 3.355051 2.941877 4.022587 18 H 3.385209 3.116221 3.229095 2.705546 3.728966 19 H 4.234906 3.438659 3.342712 4.022024 5.102699 16 17 18 19 16 H 0.000000 17 C 2.703110 0.000000 18 H 2.091655 1.080300 0.000000 19 H 3.725134 1.080318 1.796613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6533228 0.5856498 0.5299514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6630748158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125474785895E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033447 -0.000039356 -0.000053739 2 6 0.000004060 0.000017002 0.000022504 3 6 -0.000125264 0.000037600 0.000134480 4 6 -0.000194710 0.000026340 0.000129734 5 6 -0.000178019 -0.000044988 0.000063441 6 6 -0.000058661 -0.000061743 -0.000014095 7 1 0.000014881 -0.000000520 -0.000008741 8 1 0.000006401 0.000005893 0.000000384 9 1 -0.000020845 -0.000008260 0.000007793 10 1 -0.000002058 -0.000009089 -0.000004061 11 8 0.000590803 0.000097236 -0.000161666 12 16 0.000664339 0.000069101 -0.000498906 13 8 -0.000170054 -0.000260960 -0.000130298 14 6 -0.000283159 0.000052137 0.000185749 15 1 -0.000028509 0.000001520 0.000016744 16 1 -0.000027524 0.000007954 0.000019215 17 6 -0.000187875 0.000092047 0.000242781 18 1 -0.000025329 0.000008324 0.000026146 19 1 -0.000011924 0.000009763 0.000022534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664339 RMS 0.000165510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016409792 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.61804 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732753 -1.183794 -0.529396 2 6 0 -1.620513 -1.544736 0.139212 3 6 0 -0.761755 -0.560024 0.819862 4 6 0 -1.150236 0.870794 0.706382 5 6 0 -2.386736 1.176574 -0.033112 6 6 0 -3.130215 0.216295 -0.615394 7 1 0 -3.370718 -1.915050 -1.023979 8 1 0 -1.314801 -2.588133 0.214858 9 1 0 -2.668535 2.228592 -0.089860 10 1 0 -4.042332 0.444985 -1.163572 11 8 0 1.882005 1.238832 -0.844380 12 16 0 2.223416 -0.127788 -0.824105 13 8 0 3.215819 -0.919533 -0.212490 14 6 0 -0.419084 1.866596 1.234902 15 1 0 -0.684985 2.910371 1.146593 16 1 0 0.504575 1.715227 1.775284 17 6 0 0.321407 -0.967837 1.503466 18 1 0 0.972611 -0.304069 2.053359 19 1 0 0.614511 -2.003684 1.593886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468688 1.473230 0.000000 4 C 2.872776 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526639 1.472850 0.000000 6 C 1.457952 2.439234 2.876149 2.468963 1.346829 7 H 1.089195 2.133862 3.470235 3.960507 3.392370 8 H 2.129946 1.089889 2.187491 3.497550 3.922188 9 H 3.441177 3.922860 3.498541 2.186973 1.090584 10 H 2.184055 3.394325 3.963109 3.470196 2.134047 11 O 5.221525 4.580757 3.604865 3.425609 4.345593 12 S 5.075984 4.208504 3.435215 3.836806 4.855979 13 O 5.962866 4.889241 4.125057 4.807497 5.984519 14 C 4.215530 3.779041 2.485592 1.343703 2.440419 15 H 4.874882 4.662403 3.486587 2.137783 2.700687 16 H 4.918960 4.221384 2.773660 2.143366 3.452553 17 C 3.675196 2.442346 1.344198 2.486291 3.780690 18 H 4.601550 3.453621 2.143608 2.775091 4.222663 19 H 4.047804 2.705926 2.139480 3.487781 4.665688 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442363 2.492900 0.000000 9 H 2.130416 4.305277 5.012613 0.000000 10 H 1.088464 2.457705 4.305728 2.494279 0.000000 11 O 5.120583 6.129463 5.097766 4.717663 5.985803 12 S 5.368735 5.876103 4.433026 5.479309 6.301023 13 O 6.459457 6.710591 4.846996 6.674681 7.446289 14 C 3.673869 5.302408 4.656974 2.635539 4.571824 15 H 4.042498 5.933736 5.612338 2.434771 4.763062 16 H 4.601504 6.002723 4.925847 3.716307 5.561003 17 C 4.219649 4.573509 2.638759 4.657855 5.305787 18 H 4.922012 5.561454 3.718775 4.926024 6.004946 19 H 4.881823 4.768975 2.442446 5.614762 5.940179 11 12 13 14 15 11 O 0.000000 12 S 1.408766 0.000000 13 O 2.614744 1.409184 0.000000 14 C 3.164255 3.898703 4.803122 0.000000 15 H 3.653416 4.644658 5.633076 1.080725 0.000000 16 H 2.997816 3.620489 4.271306 1.080774 1.799632 17 C 3.580117 3.121043 3.365183 2.941848 4.022522 18 H 3.406528 3.142513 3.247284 2.705268 3.728602 19 H 4.250364 3.457491 3.347414 4.021971 5.102616 16 17 18 19 16 H 0.000000 17 C 2.703011 0.000000 18 H 2.091397 1.080294 0.000000 19 H 3.724955 1.080307 1.796675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447078 0.5826735 0.5279244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3525772161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126247867311E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031474 -0.000037746 -0.000048505 2 6 0.000001736 0.000014466 0.000024811 3 6 -0.000118913 0.000030986 0.000130968 4 6 -0.000180384 0.000021729 0.000118932 5 6 -0.000163851 -0.000043846 0.000056751 6 6 -0.000052918 -0.000058209 -0.000013913 7 1 0.000014146 -0.000000271 -0.000007840 8 1 0.000005708 0.000005422 0.000000839 9 1 -0.000019112 -0.000007859 0.000006923 10 1 -0.000001624 -0.000008484 -0.000003848 11 8 0.000558208 0.000093737 -0.000137888 12 16 0.000633674 0.000073183 -0.000475280 13 8 -0.000177561 -0.000236565 -0.000131938 14 6 -0.000257371 0.000046719 0.000164332 15 1 -0.000025689 0.000001498 0.000014352 16 1 -0.000025077 0.000007222 0.000016981 17 6 -0.000185219 0.000082224 0.000236670 18 1 -0.000025035 0.000007098 0.000025406 19 1 -0.000012194 0.000008696 0.000022249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633674 RMS 0.000156594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018058490 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.88735 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731538 -1.185519 -0.531521 2 6 0 -1.620558 -1.544445 0.140231 3 6 0 -0.766889 -0.558481 0.825498 4 6 0 -1.157809 0.871648 0.711364 5 6 0 -2.393471 1.175069 -0.030577 6 6 0 -3.132746 0.213604 -0.616229 7 1 0 -3.365721 -1.917671 -1.029588 8 1 0 -1.312102 -2.587095 0.215118 9 1 0 -2.678186 2.226345 -0.086257 10 1 0 -4.044185 0.440564 -1.166261 11 8 0 1.899561 1.242637 -0.848678 12 16 0 2.232615 -0.125879 -0.832406 13 8 0 3.212209 -0.929047 -0.215445 14 6 0 -0.429772 1.868690 1.241757 15 1 0 -0.697728 2.911927 1.153665 16 1 0 0.493028 1.718848 1.784016 17 6 0 0.313582 -0.964611 1.514196 18 1 0 0.961731 -0.299573 2.066151 19 1 0 0.608468 -1.999884 1.605270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872860 2.525437 1.486982 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439196 2.876103 2.468988 1.346822 7 H 1.089177 2.133863 3.470255 3.960567 3.392394 8 H 2.129949 1.089896 2.187486 3.497566 3.922194 9 H 3.441210 3.922847 3.498515 2.186996 1.090570 10 H 2.184052 3.394281 3.963062 3.470227 2.134041 11 O 5.238664 4.597499 3.627236 3.452372 4.370810 12 S 5.084897 4.219632 3.454390 3.856587 4.871967 13 O 5.957668 4.884758 4.129661 4.816486 5.990420 14 C 4.215546 3.778997 2.485574 1.343669 2.440503 15 H 4.874967 4.662394 3.486576 2.137766 2.700861 16 H 4.918830 4.221179 2.773513 2.143267 3.452582 17 C 3.675121 2.442312 1.344122 2.486238 3.780568 18 H 4.601417 3.453562 2.143451 2.774826 4.222348 19 H 4.047802 2.705979 2.139461 3.487764 4.665615 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 H 2.130404 4.305282 5.012606 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 O 5.141697 6.143571 5.110116 4.743915 6.006022 12 S 5.380435 5.881392 4.440710 5.495968 6.311144 13 O 6.459468 6.701445 4.837757 6.683557 7.445478 14 C 3.673893 5.302390 4.656878 2.635698 4.571879 15 H 4.042621 5.933785 5.612270 2.435086 4.763241 16 H 4.601432 6.002548 4.925554 3.716460 5.560976 17 C 4.219488 4.573449 2.638732 4.657717 5.305610 18 H 4.921713 5.561357 3.718790 4.925660 6.004622 19 H 4.881728 4.769006 2.442525 5.614656 5.940063 11 12 13 14 15 11 O 0.000000 12 S 1.408554 0.000000 13 O 2.615385 1.409015 0.000000 14 C 3.191810 3.920301 4.818174 0.000000 15 H 3.679921 4.664724 5.649350 1.080697 0.000000 16 H 3.022612 3.643465 4.289887 1.080768 1.799634 17 C 3.601450 3.145266 3.375642 2.941835 4.022472 18 H 3.428434 3.169692 3.265971 2.705046 3.728293 19 H 4.266464 3.477356 3.352784 4.021933 5.102546 16 17 18 19 16 H 0.000000 17 C 2.702953 0.000000 18 H 2.091245 1.080290 0.000000 19 H 3.724814 1.080297 1.796737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6361271 0.5797397 0.5259184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0460717084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126976467878E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029672 -0.000036360 -0.000043784 2 6 -0.000000437 0.000012038 0.000026867 3 6 -0.000112915 0.000024740 0.000127963 4 6 -0.000167100 0.000017395 0.000108902 5 6 -0.000150871 -0.000042755 0.000050764 6 6 -0.000047769 -0.000055042 -0.000013676 7 1 0.000013474 -0.000000055 -0.000007033 8 1 0.000005075 0.000004964 0.000001240 9 1 -0.000017529 -0.000007471 0.000006151 10 1 -0.000001251 -0.000007932 -0.000003646 11 8 0.000528454 0.000090351 -0.000116461 12 16 0.000605480 0.000077197 -0.000452481 13 8 -0.000184476 -0.000213822 -0.000134145 14 6 -0.000233252 0.000041848 0.000144350 15 1 -0.000023059 0.000001483 0.000012139 16 1 -0.000022760 0.000006560 0.000014918 17 6 -0.000183389 0.000073198 0.000231214 18 1 -0.000024830 0.000005959 0.000024691 19 1 -0.000012518 0.000007704 0.000022027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605480 RMS 0.000148510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019832731 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.15666 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730343 -1.187272 -0.533567 2 6 0 -1.620701 -1.544248 0.141399 3 6 0 -0.772117 -0.557091 0.831287 4 6 0 -1.165217 0.872387 0.716203 5 6 0 -2.400026 1.173512 -0.028161 6 6 0 -3.135181 0.210899 -0.617090 7 1 0 -3.360769 -1.920278 -1.035097 8 1 0 -1.309586 -2.586164 0.215604 9 1 0 -2.687564 2.224057 -0.082852 10 1 0 -4.045924 0.436173 -1.168975 11 8 0 1.917139 1.246606 -0.852523 12 16 0 2.241845 -0.123758 -0.840835 13 8 0 3.208232 -0.938475 -0.218578 14 6 0 -0.440025 1.870660 1.248097 15 1 0 -0.709826 2.913388 1.159948 16 1 0 0.481957 1.722313 1.792143 17 6 0 0.305435 -0.961627 1.525340 18 1 0 0.950448 -0.295380 2.079500 19 1 0 0.601941 -1.996356 1.617216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346965 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872932 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439159 2.876053 2.469007 1.346816 7 H 1.089159 2.133864 3.470272 3.960615 3.392415 8 H 2.129955 1.089903 2.187482 3.497573 3.922199 9 H 3.441241 3.922832 3.498482 2.187017 1.090557 10 H 2.184049 3.394238 3.963009 3.470253 2.134035 11 O 5.255909 4.614440 3.649744 3.478772 4.395774 12 S 5.093930 4.231056 3.473865 3.876176 4.887772 13 O 5.952125 4.880076 4.134108 4.824945 5.995775 14 C 4.215546 3.778938 2.485556 1.343638 2.440585 15 H 4.875027 4.662366 3.486563 2.137750 2.701027 16 H 4.918687 4.220966 2.773379 2.143176 3.452610 17 C 3.675046 2.442282 1.344052 2.486187 3.780437 18 H 4.601284 3.453508 2.143305 2.774580 4.222032 19 H 4.047790 2.706026 2.139440 3.487744 4.665527 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442345 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305708 2.494261 0.000000 11 O 5.162757 6.157823 5.122770 4.769810 6.026198 12 S 5.392075 5.886807 4.448839 5.512336 6.321174 13 O 6.459007 6.691966 4.828465 6.691819 7.444172 14 C 3.673907 5.302351 4.656765 2.635857 4.571925 15 H 4.042729 5.933805 5.612181 2.435401 4.763406 16 H 4.601355 6.002357 4.925249 3.716614 5.560943 17 C 4.219320 4.573390 2.638716 4.657564 5.305422 18 H 4.921411 5.561258 3.718811 4.925288 6.004290 19 H 4.881617 4.769027 2.442606 5.614532 5.939925 11 12 13 14 15 11 O 0.000000 12 S 1.408356 0.000000 13 O 2.615987 1.408855 0.000000 14 C 3.218426 3.941290 4.832407 0.000000 15 H 3.705286 4.683989 5.664659 1.080669 0.000000 16 H 3.046359 3.665755 4.307594 1.080761 1.799632 17 C 3.623274 3.170251 3.386446 2.941840 4.022438 18 H 3.450937 3.197736 3.285167 2.704880 3.728039 19 H 4.283241 3.498275 3.358870 4.021910 5.102491 16 17 18 19 16 H 0.000000 17 C 2.702939 0.000000 18 H 2.091206 1.080287 0.000000 19 H 3.724714 1.080288 1.796799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275886 0.5768516 0.5239356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7437958891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127664904877E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028024 -0.000035183 -0.000039484 2 6 -0.000002405 0.000009743 0.000028666 3 6 -0.000107148 0.000018931 0.000125290 4 6 -0.000154777 0.000013401 0.000099618 5 6 -0.000139008 -0.000041709 0.000045414 6 6 -0.000043186 -0.000052220 -0.000013372 7 1 0.000012854 0.000000124 -0.000006304 8 1 0.000004499 0.000004527 0.000001591 9 1 -0.000016089 -0.000007099 0.000005470 10 1 -0.000000940 -0.000007435 -0.000003446 11 8 0.000501453 0.000086969 -0.000097313 12 16 0.000579100 0.000080992 -0.000430047 13 8 -0.000190741 -0.000192680 -0.000136787 14 6 -0.000210867 0.000037467 0.000125827 15 1 -0.000020626 0.000001456 0.000010109 16 1 -0.000020588 0.000005961 0.000013023 17 6 -0.000182020 0.000065036 0.000225970 18 1 -0.000024673 0.000004914 0.000023956 19 1 -0.000012861 0.000006806 0.000021819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579100 RMS 0.000141135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021715939 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.42597 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729171 -1.189054 -0.535531 2 6 0 -1.620941 -1.544150 0.142713 3 6 0 -0.777433 -0.555858 0.837223 4 6 0 -1.172445 0.873010 0.720886 5 6 0 -2.406396 1.171904 -0.025864 6 6 0 -3.137522 0.208180 -0.617971 7 1 0 -3.355864 -1.922872 -1.040501 8 1 0 -1.307255 -2.585345 0.216312 9 1 0 -2.696662 2.221731 -0.079642 10 1 0 -4.047556 0.431811 -1.171701 11 8 0 1.934739 1.250740 -0.855920 12 16 0 2.251088 -0.121423 -0.849363 13 8 0 3.203886 -0.947812 -0.221905 14 6 0 -0.449817 1.872507 1.253898 15 1 0 -0.721247 2.914756 1.165419 16 1 0 0.471393 1.725621 1.799632 17 6 0 0.296966 -0.958889 1.536888 18 1 0 0.938765 -0.291491 2.093384 19 1 0 0.594922 -1.993108 1.629723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468739 1.473286 0.000000 4 C 2.872993 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439123 2.875998 2.469021 1.346811 7 H 1.089140 2.133866 3.470285 3.960651 3.392435 8 H 2.129962 1.089909 2.187477 3.497569 3.922203 9 H 3.441271 3.922815 3.498440 2.187037 1.090543 10 H 2.184045 3.394196 3.962949 3.470274 2.134030 11 O 5.273264 4.631581 3.672385 3.504796 4.420483 12 S 5.103069 4.242756 3.493601 3.895531 4.903367 13 O 5.946237 4.875195 4.138391 4.832859 6.000574 14 C 4.215527 3.778863 2.485539 1.343610 2.440663 15 H 4.875064 4.662320 3.486550 2.137736 2.701188 16 H 4.918529 4.220740 2.773256 2.143092 3.452638 17 C 3.674970 2.442258 1.343986 2.486138 3.780296 18 H 4.601149 3.453458 2.143168 2.774352 4.221711 19 H 4.047767 2.706069 2.139416 3.487722 4.665423 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494257 0.000000 11 O 5.183762 6.172226 5.135733 4.795343 6.046339 12 S 5.403638 5.892340 4.457396 5.528388 6.331104 13 O 6.458068 6.682153 4.819123 6.699456 7.442370 14 C 3.673913 5.302289 4.656632 2.636020 4.571964 15 H 4.042823 5.933796 5.612069 2.435719 4.763557 16 H 4.601272 6.002146 4.924928 3.716769 5.560905 17 C 4.219144 4.573332 2.638713 4.657395 5.305221 18 H 4.921102 5.561158 3.718840 4.924902 6.003944 19 H 4.881489 4.769039 2.442694 5.614385 5.939764 11 12 13 14 15 11 O 0.000000 12 S 1.408173 0.000000 13 O 2.616551 1.408704 0.000000 14 C 3.244077 3.961609 4.845796 0.000000 15 H 3.729481 4.702394 5.678976 1.080642 0.000000 16 H 3.069015 3.687284 4.324393 1.080754 1.799627 17 C 3.645585 3.195956 3.397596 2.941865 4.022421 18 H 3.474023 3.226589 3.304859 2.704771 3.727838 19 H 4.300708 3.520222 3.365690 4.021903 5.102451 16 17 18 19 16 H 0.000000 17 C 2.702972 0.000000 18 H 2.091284 1.080285 0.000000 19 H 3.724658 1.080280 1.796861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191048 0.5740127 0.5219780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4460081762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128316911101E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026508 -0.000034191 -0.000035519 2 6 -0.000004132 0.000007602 0.000030200 3 6 -0.000101507 0.000013638 0.000122749 4 6 -0.000143318 0.000009792 0.000091044 5 6 -0.000128187 -0.000040699 0.000040628 6 6 -0.000039130 -0.000049729 -0.000012983 7 1 0.000012275 0.000000267 -0.000005635 8 1 0.000003981 0.000004115 0.000001895 9 1 -0.000014782 -0.000006746 0.000004867 10 1 -0.000000685 -0.000006990 -0.000003248 11 8 0.000477064 0.000083452 -0.000080308 12 16 0.000553871 0.000084431 -0.000407523 13 8 -0.000196307 -0.000173051 -0.000139746 14 6 -0.000190246 0.000033522 0.000108758 15 1 -0.000018392 0.000001401 0.000008260 16 1 -0.000018571 0.000005422 0.000011292 17 6 -0.000180732 0.000057778 0.000220529 18 1 -0.000024524 0.000003968 0.000023166 19 1 -0.000013186 0.000006017 0.000021575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553871 RMS 0.000134334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023696457 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.69528 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728024 -1.190872 -0.537408 2 6 0 -1.621275 -1.544154 0.144170 3 6 0 -0.782829 -0.554781 0.843289 4 6 0 -1.179487 0.873520 0.725404 5 6 0 -2.412581 1.170243 -0.023683 6 6 0 -3.139773 0.205444 -0.618865 7 1 0 -3.351012 -1.925460 -1.045791 8 1 0 -1.305103 -2.584640 0.217237 9 1 0 -2.705485 2.219365 -0.076622 10 1 0 -4.049088 0.427473 -1.174423 11 8 0 1.952375 1.255041 -0.858882 12 16 0 2.260322 -0.118873 -0.857951 13 8 0 3.199169 -0.957054 -0.225447 14 6 0 -0.459136 1.874233 1.259149 15 1 0 -0.731982 2.916034 1.170076 16 1 0 0.461355 1.728776 1.806464 17 6 0 0.288192 -0.956392 1.548808 18 1 0 0.926704 -0.287898 2.107761 19 1 0 0.587422 -1.990135 1.642765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873043 2.525501 1.487036 0.000000 5 C 2.436859 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875938 2.469029 1.346806 7 H 1.089122 2.133868 3.470294 3.960674 3.392452 8 H 2.129972 1.089915 2.187474 3.497554 3.922206 9 H 3.441300 3.922797 3.498389 2.187056 1.090528 10 H 2.184041 3.394153 3.962881 3.470289 2.134025 11 O 5.290744 4.648934 3.695157 3.530450 4.444951 12 S 5.112292 4.254700 3.513546 3.914606 4.918724 13 O 5.940000 4.870111 4.142503 4.840221 6.004818 14 C 4.215488 3.778771 2.485523 1.343583 2.440739 15 H 4.875076 4.662253 3.486536 2.137723 2.701344 16 H 4.918355 4.220502 2.773144 2.143015 3.452666 17 C 3.674893 2.442240 1.343925 2.486092 3.780143 18 H 4.601013 3.453414 2.143040 2.774138 4.221381 19 H 4.047735 2.706109 2.139390 3.487697 4.665303 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442331 2.493090 0.000000 9 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457671 4.305693 2.494256 0.000000 11 O 5.204732 6.186795 5.149015 4.820530 6.066464 12 S 5.415106 5.897975 4.466352 5.544102 6.340923 13 O 6.456652 6.672004 4.809727 6.706468 7.440073 14 C 3.673909 5.302203 4.656478 2.636187 4.571995 15 H 4.042904 5.933755 5.611933 2.436045 4.763697 16 H 4.601182 6.001911 4.924589 3.716929 5.560860 17 C 4.218958 4.573274 2.638724 4.657205 5.305004 18 H 4.920784 5.561057 3.718881 4.924499 6.003582 19 H 4.881343 4.769043 2.442789 5.614215 5.939579 11 12 13 14 15 11 O 0.000000 12 S 1.408003 0.000000 13 O 2.617079 1.408560 0.000000 14 C 3.268767 3.981210 4.858333 0.000000 15 H 3.752511 4.719898 5.692297 1.080615 0.000000 16 H 3.090572 3.707991 4.340273 1.080747 1.799618 17 C 3.668367 3.222302 3.409072 2.941911 4.022422 18 H 3.497662 3.256157 3.325015 2.704719 3.727691 19 H 4.318854 3.543134 3.373232 4.021912 5.102426 16 17 18 19 16 H 0.000000 17 C 2.703054 0.000000 18 H 2.091484 1.080283 0.000000 19 H 3.724645 1.080273 1.796926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106919 0.5712261 0.5200470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1529658427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128935549728E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025102 -0.000033356 -0.000031800 2 6 -0.000005593 0.000005630 0.000031449 3 6 -0.000095903 0.000008924 0.000120152 4 6 -0.000132632 0.000006609 0.000083108 5 6 -0.000118313 -0.000039711 0.000036332 6 6 -0.000035566 -0.000047550 -0.000012489 7 1 0.000011725 0.000000373 -0.000005013 8 1 0.000003522 0.000003731 0.000002155 9 1 -0.000013595 -0.000006415 0.000004329 10 1 -0.000000481 -0.000006597 -0.000003047 11 8 0.000455084 0.000079695 -0.000065263 12 16 0.000529163 0.000087375 -0.000384509 13 8 -0.000201118 -0.000154838 -0.000142901 14 6 -0.000171385 0.000029970 0.000093123 15 1 -0.000016357 0.000001309 0.000006593 16 1 -0.000016716 0.000004936 0.000009713 17 6 -0.000179143 0.000051440 0.000214524 18 1 -0.000024339 0.000003128 0.000022294 19 1 -0.000013455 0.000005346 0.000021252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529163 RMS 0.000127963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025764805 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.96459 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726902 -1.192729 -0.539193 2 6 0 -1.621696 -1.544260 0.145766 3 6 0 -0.788293 -0.553854 0.849467 4 6 0 -1.186337 0.873920 0.729749 5 6 0 -2.418585 1.168529 -0.021617 6 6 0 -3.141939 0.202684 -0.619762 7 1 0 -3.346216 -1.928051 -1.050953 8 1 0 -1.303121 -2.584051 0.218373 9 1 0 -2.714039 2.216959 -0.073786 10 1 0 -4.050534 0.423149 -1.177126 11 8 0 1.970071 1.259508 -0.861424 12 16 0 2.269520 -0.116114 -0.866556 13 8 0 3.194078 -0.966209 -0.229223 14 6 0 -0.467982 1.875844 1.263851 15 1 0 -0.742039 2.917229 1.173932 16 1 0 0.451843 1.731784 1.812636 17 6 0 0.279138 -0.954122 1.561056 18 1 0 0.914299 -0.284581 2.122566 19 1 0 0.579474 -1.987421 1.656292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468754 1.473316 0.000000 4 C 2.873081 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 1.089103 2.133870 3.470300 3.960684 3.392468 8 H 2.129985 1.089921 2.187470 3.497529 3.922208 9 H 3.441329 3.922778 3.498328 2.187075 1.090514 10 H 2.184038 3.394111 3.962805 3.470301 2.134021 11 O 5.308376 4.666512 3.718064 3.555759 4.469212 12 S 5.121572 4.266844 3.533634 3.933358 4.933818 13 O 5.933413 4.864816 4.146430 4.847034 6.008510 14 C 4.215427 3.778661 2.485507 1.343559 2.440815 15 H 4.875062 4.662167 3.486521 2.137711 2.701498 16 H 4.918160 4.220247 2.773044 2.142944 3.452695 17 C 3.674814 2.442228 1.343869 2.486047 3.779976 18 H 4.600874 3.453375 2.142921 2.773939 4.221039 19 H 4.047692 2.706146 2.139361 3.487670 4.665164 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 H 2.130375 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494260 0.000000 11 O 5.225698 6.201561 5.162624 4.845408 6.086612 12 S 5.426457 5.903695 4.475661 5.559459 6.350617 13 O 6.454761 6.661518 4.800266 6.712866 7.437286 14 C 3.673896 5.302091 4.656301 2.636362 4.572020 15 H 4.042971 5.933682 5.611772 2.436382 4.763826 16 H 4.601085 6.001649 4.924226 3.717095 5.560809 17 C 4.218760 4.573218 2.638751 4.656992 5.304769 18 H 4.920454 5.560954 3.718933 4.924074 6.003200 19 H 4.881178 4.769040 2.442896 5.614019 5.939366 11 12 13 14 15 11 O 0.000000 12 S 1.407847 0.000000 13 O 2.617573 1.408425 0.000000 14 C 3.292532 4.000056 4.870032 0.000000 15 H 3.774420 4.736480 5.704642 1.080590 0.000000 16 H 3.111054 3.727833 4.355250 1.080739 1.799605 17 C 3.691588 3.249181 3.420836 2.941977 4.022440 18 H 3.521798 3.286313 3.345582 2.704724 3.727593 19 H 4.337649 3.566904 3.381448 4.021938 5.102416 16 17 18 19 16 H 0.000000 17 C 2.703185 0.000000 18 H 2.091806 1.080282 0.000000 19 H 3.724677 1.080267 1.796992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6023690 0.5684948 0.5181433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8649088536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129523184629E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023769 -0.000032654 -0.000028256 2 6 -0.000006759 0.000003837 0.000032414 3 6 -0.000090274 0.000004835 0.000117303 4 6 -0.000122630 0.000003881 0.000075746 5 6 -0.000109299 -0.000038740 0.000032452 6 6 -0.000032450 -0.000045655 -0.000011879 7 1 0.000011193 0.000000442 -0.000004424 8 1 0.000003118 0.000003381 0.000002373 9 1 -0.000012516 -0.000006106 0.000003843 10 1 -0.000000322 -0.000006254 -0.000002842 11 8 0.000435283 0.000075551 -0.000051951 12 16 0.000504434 0.000089722 -0.000360671 13 8 -0.000205149 -0.000137899 -0.000146162 14 6 -0.000154240 0.000026774 0.000078867 15 1 -0.000014518 0.000001176 0.000005103 16 1 -0.000015025 0.000004502 0.000008279 17 6 -0.000176905 0.000046014 0.000207671 18 1 -0.000024075 0.000002398 0.000021318 19 1 -0.000013635 0.000004797 0.000020816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504434 RMS 0.000121893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027928366 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.23391 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725807 -1.194634 -0.540878 2 6 0 -1.622194 -1.544466 0.147493 3 6 0 -0.793807 -0.553067 0.855730 4 6 0 -1.192999 0.874218 0.733916 5 6 0 -2.424420 1.166761 -0.019663 6 6 0 -3.144031 0.199892 -0.620655 7 1 0 -3.341481 -1.930659 -1.055968 8 1 0 -1.301290 -2.583574 0.219714 9 1 0 -2.722343 2.214511 -0.071131 10 1 0 -4.051909 0.418824 -1.179793 11 8 0 1.987866 1.264140 -0.863561 12 16 0 2.278652 -0.113154 -0.875130 13 8 0 3.188611 -0.975286 -0.233254 14 6 0 -0.476370 1.877349 1.268012 15 1 0 -0.751447 2.918346 1.177010 16 1 0 0.442849 1.734660 1.818155 17 6 0 0.269845 -0.952056 1.573571 18 1 0 0.901597 -0.281509 2.137718 19 1 0 0.571126 -1.984941 1.670239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873108 2.525496 1.487056 0.000000 5 C 2.436942 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439021 2.875798 2.469029 1.346799 7 H 1.089085 2.133873 3.470302 3.960681 3.392483 8 H 2.130001 1.089927 2.187468 3.497493 3.922210 9 H 3.441358 3.922758 3.498259 2.187094 1.090499 10 H 2.184035 3.394070 3.962721 3.470307 2.134017 11 O 5.326200 4.684339 3.741111 3.580765 4.493319 12 S 5.130880 4.279136 3.553787 3.951745 4.948624 13 O 5.926473 4.859298 4.150157 4.853307 6.011664 14 C 4.215345 3.778531 2.485491 1.343536 2.440890 15 H 4.875023 4.662060 3.486506 2.137700 2.701651 16 H 4.917945 4.219974 2.772954 2.142880 3.452726 17 C 3.674734 2.442224 1.343816 2.486003 3.779794 18 H 4.600732 3.453343 2.142809 2.773752 4.220683 19 H 4.047640 2.706183 2.139329 3.487640 4.665007 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442324 2.493200 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494267 0.000000 11 O 5.246713 6.216567 5.176576 4.870033 6.106836 12 S 5.437669 5.909477 4.485269 5.574440 6.360174 13 O 6.452401 6.650692 4.790718 6.718665 7.434017 14 C 3.673873 5.301950 4.656099 2.636546 4.572037 15 H 4.043025 5.933576 5.611584 2.436734 4.763946 16 H 4.600980 6.001358 4.923838 3.717270 5.560752 17 C 4.218549 4.573163 2.638796 4.656756 5.304515 18 H 4.920109 5.560849 3.718999 4.923624 6.002797 19 H 4.880992 4.769030 2.443015 5.613796 5.939126 11 12 13 14 15 11 O 0.000000 12 S 1.407703 0.000000 13 O 2.618034 1.408298 0.000000 14 C 3.315432 4.018122 4.880923 0.000000 15 H 3.795282 4.752133 5.716054 1.080566 0.000000 16 H 3.130506 3.746782 4.369359 1.080731 1.799589 17 C 3.715203 3.276461 3.432834 2.942063 4.022476 18 H 3.546363 3.316908 3.366492 2.704783 3.727544 19 H 4.357043 3.591397 3.390267 4.021980 5.102421 16 17 18 19 16 H 0.000000 17 C 2.703367 0.000000 18 H 2.092250 1.080281 0.000000 19 H 3.724751 1.080263 1.797062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5941575 0.5658215 0.5162669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5820532915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130081517269E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022484 -0.000032061 -0.000024830 2 6 -0.000007621 0.000002229 0.000033087 3 6 -0.000084581 0.000001405 0.000114040 4 6 -0.000113234 0.000001614 0.000068872 5 6 -0.000101051 -0.000037771 0.000028915 6 6 -0.000029743 -0.000044015 -0.000011142 7 1 0.000010665 0.000000473 -0.000003855 8 1 0.000002766 0.000003064 0.000002553 9 1 -0.000011535 -0.000005821 0.000003402 10 1 -0.000000207 -0.000005957 -0.000002626 11 8 0.000417403 0.000070882 -0.000040121 12 16 0.000479255 0.000091407 -0.000335804 13 8 -0.000208375 -0.000122093 -0.000149435 14 6 -0.000138741 0.000023913 0.000065928 15 1 -0.000012870 0.000001007 0.000003784 16 1 -0.000013495 0.000004115 0.000006978 17 6 -0.000173724 0.000041464 0.000199778 18 1 -0.000023698 0.000001779 0.000020232 19 1 -0.000013696 0.000004364 0.000020247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479255 RMS 0.000116012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030201567 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.50322 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724740 -1.196595 -0.542453 2 6 0 -1.622757 -1.544770 0.149346 3 6 0 -0.799353 -0.552406 0.862052 4 6 0 -1.199477 0.874423 0.737898 5 6 0 -2.430098 1.164935 -0.017821 6 6 0 -3.146061 0.197058 -0.621532 7 1 0 -3.336812 -1.933300 -1.060814 8 1 0 -1.299592 -2.583205 0.221254 9 1 0 -2.730418 2.212016 -0.068654 10 1 0 -4.053233 0.414478 -1.182408 11 8 0 2.005813 1.268936 -0.865304 12 16 0 2.287683 -0.110003 -0.883625 13 8 0 3.182763 -0.984304 -0.237564 14 6 0 -0.484322 1.878762 1.271646 15 1 0 -0.760247 2.919396 1.179346 16 1 0 0.434347 1.737423 1.823036 17 6 0 0.260360 -0.950163 1.586282 18 1 0 0.888655 -0.278641 2.153123 19 1 0 0.562441 -1.982663 1.684525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436982 2.832357 2.526414 1.473069 0.000000 6 C 1.458093 2.438990 2.875719 2.469020 1.346795 7 H 1.089067 2.133876 3.470301 3.960666 3.392496 8 H 2.130019 1.089933 2.187466 3.497447 3.922213 9 H 3.441388 3.922739 3.498179 2.187112 1.090484 10 H 2.184032 3.394029 3.962628 3.470309 2.134014 11 O 5.344268 4.702444 3.764306 3.605521 4.517338 12 S 5.140181 4.291518 3.573919 3.969725 4.963118 13 O 5.919174 4.853540 4.153666 4.859056 6.014293 14 C 4.215239 3.778381 2.485475 1.343514 2.440966 15 H 4.874958 4.661932 3.486491 2.137690 2.701804 16 H 4.917706 4.219682 2.772873 2.142820 3.452759 17 C 3.674651 2.442227 1.343767 2.485960 3.779596 18 H 4.600586 3.453317 2.142704 2.773575 4.220311 19 H 4.047579 2.706219 2.139294 3.487607 4.664831 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442324 2.493259 0.000000 9 H 2.130374 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305683 2.494280 0.000000 11 O 5.267841 6.231869 5.190886 4.894479 6.127209 12 S 5.448720 5.915298 4.495111 5.589032 6.369581 13 O 6.449579 6.639518 4.781057 6.723891 7.430273 14 C 3.673840 5.301781 4.655871 2.636742 4.572049 15 H 4.043068 5.933437 5.611368 2.437102 4.764059 16 H 4.600866 6.001037 4.923421 3.717455 5.560689 17 C 4.218324 4.573109 2.638859 4.656495 5.304241 18 H 4.919749 5.560743 3.719080 4.923145 6.002369 19 H 4.880786 4.769015 2.443150 5.613546 5.938859 11 12 13 14 15 11 O 0.000000 12 S 1.407573 0.000000 13 O 2.618466 1.408178 0.000000 14 C 3.337546 4.035392 4.891051 0.000000 15 H 3.815193 4.766863 5.726591 1.080544 0.000000 16 H 3.148993 3.764818 4.382655 1.080723 1.799570 17 C 3.739155 3.303990 3.445000 2.942169 4.022527 18 H 3.571266 3.347769 3.387665 2.704895 3.727541 19 H 4.376968 3.616450 3.399593 4.022037 5.102440 16 17 18 19 16 H 0.000000 17 C 2.703598 0.000000 18 H 2.092813 1.080279 0.000000 19 H 3.724867 1.080260 1.797133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5860803 0.5632087 0.5144172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3045983152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130611685682E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021214 -0.000031556 -0.000021474 2 6 -0.000008175 0.000000807 0.000033463 3 6 -0.000078812 -0.000001360 0.000110248 4 6 -0.000104381 -0.000000192 0.000062406 5 6 -0.000093486 -0.000036796 0.000025663 6 6 -0.000027409 -0.000042598 -0.000010277 7 1 0.000010133 0.000000467 -0.000003302 8 1 0.000002466 0.000002783 0.000002694 9 1 -0.000010638 -0.000005559 0.000002995 10 1 -0.000000129 -0.000005701 -0.000002401 11 8 0.000401182 0.000065521 -0.000029516 12 16 0.000453356 0.000092432 -0.000309837 13 8 -0.000210805 -0.000107255 -0.000152650 14 6 -0.000124797 0.000021372 0.000054232 15 1 -0.000011406 0.000000810 0.000002630 16 1 -0.000012119 0.000003775 0.000005798 17 6 -0.000169396 0.000037736 0.000190760 18 1 -0.000023180 0.000001272 0.000019035 19 1 -0.000013619 0.000004042 0.000019533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453356 RMS 0.000110241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032618244 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.77253 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723702 -1.198623 -0.543905 2 6 0 -1.623372 -1.545169 0.151319 3 6 0 -0.804909 -0.551854 0.868401 4 6 0 -1.205780 0.874546 0.741688 5 6 0 -2.435635 1.163049 -0.016088 6 6 0 -3.148043 0.194167 -0.622383 7 1 0 -3.332214 -1.935995 -1.065462 8 1 0 -1.298001 -2.582937 0.222986 9 1 0 -2.738289 2.209469 -0.066356 10 1 0 -4.054527 0.410087 -1.184953 11 8 0 2.023971 1.273896 -0.866661 12 16 0 2.296579 -0.106673 -0.891992 13 8 0 3.176529 -0.993286 -0.242179 14 6 0 -0.491870 1.880096 1.274769 15 1 0 -0.768492 2.920389 1.180980 16 1 0 0.426310 1.740096 1.827300 17 6 0 0.250739 -0.948407 1.599113 18 1 0 0.875540 -0.275932 2.168676 19 1 0 0.553495 -1.980545 1.699063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468742 1.473351 0.000000 4 C 2.873128 2.525458 1.487067 0.000000 5 C 2.437021 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469006 1.346793 7 H 1.089048 2.133880 3.470295 3.960638 3.392509 8 H 2.130040 1.089939 2.187464 3.497391 3.922217 9 H 3.441418 3.922720 3.498090 2.187131 1.090468 10 H 2.184030 3.393989 3.962526 3.470306 2.134012 11 O 5.362641 4.720860 3.787658 3.630090 4.541348 12 S 5.149441 4.303926 3.593938 3.987257 4.977273 13 O 5.911508 4.847521 4.156933 4.864300 6.016417 14 C 4.215111 3.778210 2.485459 1.343493 2.441043 15 H 4.874868 4.661784 3.486475 2.137680 2.701959 16 H 4.917445 4.219369 2.772800 2.142767 3.452795 17 C 3.674566 2.442238 1.343722 2.485917 3.779382 18 H 4.600435 3.453296 2.142605 2.773407 4.219922 19 H 4.047509 2.706255 2.139257 3.487572 4.664636 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493323 0.000000 9 H 2.130377 4.305326 5.012515 0.000000 10 H 1.088494 2.457665 4.305685 2.494297 0.000000 11 O 5.289159 6.247531 5.205573 4.918831 6.147813 12 S 5.459588 5.921134 4.505116 5.603221 6.378825 13 O 6.446301 6.627988 4.771246 6.728568 7.426065 14 C 3.673798 5.301584 4.655616 2.636950 4.572054 15 H 4.043101 5.933266 5.611126 2.437489 4.764166 16 H 4.600743 6.000685 4.922976 3.717651 5.560619 17 C 4.218085 4.573057 2.638941 4.656207 5.303946 18 H 4.919372 5.560635 3.719176 4.922636 6.001917 19 H 4.880560 4.768996 2.443300 5.613267 5.938563 11 12 13 14 15 11 O 0.000000 12 S 1.407454 0.000000 13 O 2.618870 1.408067 0.000000 14 C 3.358966 4.051858 4.900470 0.000000 15 H 3.834269 4.780688 5.736325 1.080522 0.000000 16 H 3.166589 3.781932 4.395204 1.080715 1.799548 17 C 3.763379 3.331604 3.457256 2.942294 4.022593 18 H 3.596405 3.378711 3.409013 2.705057 3.727580 19 H 4.397343 3.641882 3.409312 4.022109 5.102472 16 17 18 19 16 H 0.000000 17 C 2.703876 0.000000 18 H 2.093493 1.080278 0.000000 19 H 3.725022 1.080259 1.797208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5781617 0.5606592 0.5125933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0327443378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131114410021E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019935 -0.000031111 -0.000018173 2 6 -0.000008418 -0.000000432 0.000033546 3 6 -0.000072978 -0.000003468 0.000105859 4 6 -0.000096022 -0.000001560 0.000056275 5 6 -0.000086524 -0.000035803 0.000022650 6 6 -0.000025416 -0.000041380 -0.000009282 7 1 0.000009590 0.000000424 -0.000002761 8 1 0.000002211 0.000002537 0.000002799 9 1 -0.000009816 -0.000005319 0.000002617 10 1 -0.000000086 -0.000005485 -0.000002164 11 8 0.000386358 0.000059299 -0.000019878 12 16 0.000426633 0.000092853 -0.000282856 13 8 -0.000212459 -0.000093226 -0.000155743 14 6 -0.000112300 0.000019146 0.000043698 15 1 -0.000010114 0.000000596 0.000001627 16 1 -0.000010888 0.000003478 0.000004732 17 6 -0.000163804 0.000034760 0.000180635 18 1 -0.000022508 0.000000874 0.000017741 19 1 -0.000013392 0.000003818 0.000018678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426633 RMS 0.000104540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035220990 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.04185 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722696 -1.200729 -0.545222 2 6 0 -1.624022 -1.545657 0.153404 3 6 0 -0.810451 -0.551391 0.874742 4 6 0 -1.211916 0.874597 0.745281 5 6 0 -2.441050 1.161099 -0.014465 6 6 0 -3.149992 0.191206 -0.623196 7 1 0 -3.327694 -1.938765 -1.069881 8 1 0 -1.296492 -2.582764 0.224905 9 1 0 -2.745986 2.206864 -0.064238 10 1 0 -4.055814 0.405624 -1.187408 11 8 0 2.042406 1.279016 -0.867625 12 16 0 2.305301 -0.103175 -0.900183 13 8 0 3.169898 -1.002257 -0.247128 14 6 0 -0.499048 1.881368 1.277400 15 1 0 -0.776244 2.921337 1.181951 16 1 0 0.418702 1.742706 1.830965 17 6 0 0.241045 -0.946750 1.611982 18 1 0 0.862325 -0.273329 2.184270 19 1 0 0.544369 -1.978544 1.713756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346899 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873123 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875539 2.468986 1.346790 7 H 1.089031 2.133884 3.470286 3.960599 3.392521 8 H 2.130065 1.089945 2.187464 3.497327 3.922221 9 H 3.441450 3.922701 3.497992 2.187150 1.090453 10 H 2.184028 3.393949 3.962414 3.470299 2.134010 11 O 5.381383 4.739618 3.811171 3.654536 4.565432 12 S 5.158622 4.316292 3.613746 4.004298 4.991065 13 O 5.903466 4.841217 4.159933 4.869060 6.018054 14 C 4.214960 3.778020 2.485443 1.343473 2.441122 15 H 4.874754 4.661617 3.486458 2.137670 2.702116 16 H 4.917160 4.219036 2.772736 2.142718 3.452834 17 C 3.674479 2.442256 1.343679 2.485875 3.779152 18 H 4.600280 3.453282 2.142513 2.773247 4.219515 19 H 4.047431 2.706291 2.139216 3.487535 4.664422 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493390 0.000000 9 H 2.130383 4.305339 5.012501 0.000000 10 H 1.088497 2.457668 4.305689 2.494318 0.000000 11 O 5.310751 6.263626 5.220652 4.943180 6.168741 12 S 5.470246 5.926957 4.515207 5.616990 6.387891 13 O 6.442576 6.616092 4.761245 6.732724 7.421399 14 C 3.673747 5.301358 4.655335 2.637171 4.572055 15 H 4.043124 5.933064 5.610858 2.437897 4.764268 16 H 4.600613 6.000303 4.922501 3.717861 5.560545 17 C 4.217831 4.573006 2.639042 4.655894 5.303631 18 H 4.918978 5.560525 3.719286 4.922098 6.001440 19 H 4.880314 4.768973 2.443467 5.612961 5.938241 11 12 13 14 15 11 O 0.000000 12 S 1.407347 0.000000 13 O 2.619248 1.407962 0.000000 14 C 3.379785 4.067511 4.909240 0.000000 15 H 3.852631 4.793628 5.745336 1.080501 0.000000 16 H 3.183365 3.798118 4.407082 1.080707 1.799524 17 C 3.787795 3.359129 3.469517 2.942437 4.022673 18 H 3.621661 3.409543 3.430440 2.705267 3.727659 19 H 4.418070 3.667502 3.419298 4.022194 5.102516 16 17 18 19 16 H 0.000000 17 C 2.704199 0.000000 18 H 2.094283 1.080277 0.000000 19 H 3.725215 1.080260 1.797286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704274 0.5581757 0.5107942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7667203733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131590160781E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018634 -0.000030704 -0.000014925 2 6 -0.000008366 -0.000001497 0.000033340 3 6 -0.000067108 -0.000004945 0.000100860 4 6 -0.000088125 -0.000002513 0.000050443 5 6 -0.000080107 -0.000034788 0.000019842 6 6 -0.000023730 -0.000040334 -0.000008176 7 1 0.000009030 0.000000347 -0.000002233 8 1 0.000002000 0.000002325 0.000002870 9 1 -0.000009062 -0.000005100 0.000002264 10 1 -0.000000074 -0.000005304 -0.000001915 11 8 0.000372680 0.000052002 -0.000010981 12 16 0.000399153 0.000092819 -0.000255076 13 8 -0.000213387 -0.000079848 -0.000158666 14 6 -0.000101128 0.000017229 0.000034231 15 1 -0.000008984 0.000000376 0.000000767 16 1 -0.000009795 0.000003225 0.000003767 17 6 -0.000156942 0.000032454 0.000169527 18 1 -0.000021677 0.000000581 0.000016370 19 1 -0.000013011 0.000003675 0.000017691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399153 RMS 0.000098906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038074247 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.31116 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721725 -1.202926 -0.546388 2 6 0 -1.624690 -1.546230 0.155595 3 6 0 -0.815952 -0.550998 0.881040 4 6 0 -1.217894 0.874591 0.748665 5 6 0 -2.446361 1.159079 -0.012953 6 6 0 -3.151924 0.188157 -0.623960 7 1 0 -3.323260 -1.941635 -1.074037 8 1 0 -1.295033 -2.582677 0.227003 9 1 0 -2.753537 2.204192 -0.062304 10 1 0 -4.057121 0.401061 -1.189753 11 8 0 2.061186 1.284293 -0.868183 12 16 0 2.313809 -0.099520 -0.908151 13 8 0 3.162859 -1.011244 -0.252440 14 6 0 -0.505892 1.882598 1.279553 15 1 0 -0.783565 2.922252 1.182298 16 1 0 0.411488 1.745283 1.834050 17 6 0 0.231344 -0.945149 1.624804 18 1 0 0.849089 -0.270779 2.199791 19 1 0 0.535157 -1.976610 1.728506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873107 2.525390 1.487073 0.000000 5 C 2.437098 2.832358 2.526227 1.473135 0.000000 6 C 1.458150 2.438903 2.875438 2.468960 1.346788 7 H 1.089013 2.133888 3.470273 3.960548 3.392533 8 H 2.130092 1.089951 2.187465 3.497253 3.922228 9 H 3.441482 3.922683 3.497886 2.187169 1.090437 10 H 2.184027 3.393909 3.962294 3.470289 2.134009 11 O 5.400560 4.758747 3.834840 3.678916 4.589671 12 S 5.167686 4.328545 3.633241 4.020804 5.004465 13 O 5.895038 4.834598 4.162636 4.873355 6.019220 14 C 4.214787 3.777811 2.485426 1.343453 2.441203 15 H 4.874619 4.661432 3.486441 2.137661 2.702276 16 H 4.916853 4.218684 2.772678 2.142674 3.452877 17 C 3.674389 2.442281 1.343640 2.485833 3.778906 18 H 4.600120 3.453274 2.142426 2.773095 4.219090 19 H 4.047346 2.706329 2.139173 3.487495 4.664191 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442339 2.493460 0.000000 9 H 2.130391 4.305353 5.012488 0.000000 10 H 1.088499 2.457674 4.305695 2.494344 0.000000 11 O 5.332699 6.280227 5.236133 4.967616 6.190087 12 S 5.480672 5.932744 4.525305 5.630323 6.396767 13 O 6.438407 6.603817 4.751008 6.736388 7.416284 14 C 3.673687 5.301104 4.655028 2.637405 4.572051 15 H 4.043138 5.932832 5.610564 2.438326 4.764367 16 H 4.600474 5.999890 4.921997 3.718082 5.560466 17 C 4.217562 4.572957 2.639161 4.655555 5.303295 18 H 4.918567 5.560415 3.719412 4.921531 6.000939 19 H 4.880049 4.768947 2.443650 5.612630 5.937892 11 12 13 14 15 11 O 0.000000 12 S 1.407251 0.000000 13 O 2.619602 1.407865 0.000000 14 C 3.400093 4.082347 4.917425 0.000000 15 H 3.870399 4.805706 5.753706 1.080482 0.000000 16 H 3.199387 3.813370 4.418362 1.080698 1.799497 17 C 3.812312 3.386386 3.481694 2.942596 4.022766 18 H 3.646901 3.440063 3.451848 2.705521 3.727774 19 H 4.439037 3.693106 3.429417 4.022292 5.102570 16 17 18 19 16 H 0.000000 17 C 2.704563 0.000000 18 H 2.095177 1.080275 0.000000 19 H 3.725443 1.080263 1.797366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629046 0.5557617 0.5090191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5068131754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132039325615E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017308 -0.000030316 -0.000011753 2 6 -0.000008038 -0.000002395 0.000032858 3 6 -0.000061249 -0.000005827 0.000095297 4 6 -0.000080669 -0.000003083 0.000044861 5 6 -0.000074188 -0.000033747 0.000017224 6 6 -0.000022320 -0.000039434 -0.000006969 7 1 0.000008454 0.000000238 -0.000001721 8 1 0.000001829 0.000002147 0.000002903 9 1 -0.000008366 -0.000004902 0.000001932 10 1 -0.000000090 -0.000005154 -0.000001655 11 8 0.000359903 0.000043455 -0.000002623 12 16 0.000371141 0.000092498 -0.000226825 13 8 -0.000213650 -0.000066984 -0.000161389 14 6 -0.000091172 0.000015614 0.000025749 15 1 -0.000008004 0.000000161 0.000000037 16 1 -0.000008826 0.000003013 0.000002893 17 6 -0.000148881 0.000030729 0.000157634 18 1 -0.000020694 0.000000385 0.000014947 19 1 -0.000012489 0.000003600 0.000016600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371141 RMS 0.000093373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041247133 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.58048 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720789 -1.205226 -0.547387 2 6 0 -1.625357 -1.546883 0.157883 3 6 0 -0.821383 -0.550651 0.887258 4 6 0 -1.223722 0.874540 0.751831 5 6 0 -2.451586 1.156986 -0.011554 6 6 0 -3.153858 0.185004 -0.624661 7 1 0 -3.318920 -1.944628 -1.077892 8 1 0 -1.293594 -2.582665 0.229272 9 1 0 -2.760972 2.201446 -0.060558 10 1 0 -4.058473 0.396366 -1.191963 11 8 0 2.080371 1.289718 -0.868307 12 16 0 2.322063 -0.095721 -0.915852 13 8 0 3.155403 -1.020274 -0.258146 14 6 0 -0.512439 1.883806 1.281239 15 1 0 -0.790520 2.923150 1.182054 16 1 0 0.404634 1.747860 1.836566 17 6 0 0.221708 -0.943561 1.637493 18 1 0 0.835917 -0.268225 2.215125 19 1 0 0.525952 -1.974695 1.743213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468688 1.473377 0.000000 4 C 2.873082 2.525346 1.487074 0.000000 5 C 2.437136 2.832361 2.526154 1.473155 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 1.088996 2.133893 3.470257 3.960487 3.392544 8 H 2.130123 1.089958 2.187467 3.497173 3.922236 9 H 3.441516 3.922666 3.497771 2.187188 1.090421 10 H 2.184027 3.393870 3.962166 3.470274 2.134009 11 O 5.420228 4.778262 3.858645 3.703276 4.614139 12 S 5.176593 4.340610 3.652316 4.036727 5.017445 13 O 5.886212 4.827635 4.165011 4.877203 6.019933 14 C 4.214594 3.777585 2.485408 1.343434 2.441286 15 H 4.874463 4.661230 3.486424 2.137652 2.702439 16 H 4.916525 4.218314 2.772627 2.142634 3.452923 17 C 3.674297 2.442313 1.343603 2.485791 3.778645 18 H 4.599957 3.453271 2.142344 2.772950 4.218650 19 H 4.047253 2.706367 2.139128 3.487454 4.663944 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493535 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088501 2.457683 4.305705 2.494375 0.000000 11 O 5.355083 6.297402 5.252016 4.992225 6.211944 12 S 5.490838 5.938468 4.535325 5.643204 6.405437 13 O 6.433801 6.591151 4.740487 6.739585 7.410728 14 C 3.673620 5.300826 4.654697 2.637654 4.572043 15 H 4.043146 5.932573 5.610247 2.438774 4.764464 16 H 4.600329 5.999450 4.921466 3.718317 5.560383 17 C 4.217279 4.572909 2.639297 4.655194 5.302941 18 H 4.918140 5.560302 3.719552 4.920937 6.000416 19 H 4.879767 4.768918 2.443848 5.612274 5.937520 11 12 13 14 15 11 O 0.000000 12 S 1.407166 0.000000 13 O 2.619933 1.407775 0.000000 14 C 3.419964 4.096356 4.925084 0.000000 15 H 3.887685 4.816945 5.761517 1.080463 0.000000 16 H 3.214704 3.827679 4.429121 1.080690 1.799468 17 C 3.836821 3.413194 3.493694 2.942770 4.022870 18 H 3.671975 3.470072 3.473134 2.705817 3.727922 19 H 4.460117 3.718492 3.439530 4.022401 5.102635 16 17 18 19 16 H 0.000000 17 C 2.704966 0.000000 18 H 2.096166 1.080273 0.000000 19 H 3.725702 1.080268 1.797449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556221 0.5534214 0.5072676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2533938357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132462353360E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015972 -0.000029927 -0.000008680 2 6 -0.000007454 -0.000003134 0.000032121 3 6 -0.000055470 -0.000006166 0.000089229 4 6 -0.000073649 -0.000003308 0.000039532 5 6 -0.000068727 -0.000032676 0.000014789 6 6 -0.000021162 -0.000038652 -0.000005681 7 1 0.000007865 0.000000101 -0.000001236 8 1 0.000001695 0.000002000 0.000002907 9 1 -0.000007727 -0.000004724 0.000001622 10 1 -0.000000127 -0.000005031 -0.000001388 11 8 0.000347786 0.000033471 0.000005355 12 16 0.000342918 0.000092163 -0.000198537 13 8 -0.000213290 -0.000054560 -0.000163854 14 6 -0.000082317 0.000014289 0.000018156 15 1 -0.000007156 -0.000000040 -0.000000582 16 1 -0.000007971 0.000002840 0.000002101 17 6 -0.000139770 0.000029499 0.000145212 18 1 -0.000019577 0.000000277 0.000013506 19 1 -0.000011839 0.000003578 0.000015431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347786 RMS 0.000087998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044812467 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.84979 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719892 -1.207641 -0.548204 2 6 0 -1.626001 -1.547608 0.160260 3 6 0 -0.826712 -0.550329 0.893357 4 6 0 -1.229405 0.874459 0.754764 5 6 0 -2.456744 1.154815 -0.010271 6 6 0 -3.155809 0.181729 -0.625285 7 1 0 -3.314683 -1.947771 -1.081410 8 1 0 -1.292141 -2.582720 0.231703 9 1 0 -2.768320 2.198620 -0.059005 10 1 0 -4.059900 0.391509 -1.194014 11 8 0 2.100012 1.295274 -0.867954 12 16 0 2.330021 -0.091790 -0.923244 13 8 0 3.147514 -1.029372 -0.264277 14 6 0 -0.518720 1.885014 1.282465 15 1 0 -0.797170 2.924045 1.181248 16 1 0 0.398111 1.750472 1.838518 17 6 0 0.212211 -0.941942 1.649964 18 1 0 0.822895 -0.265611 2.230159 19 1 0 0.516855 -1.972749 1.757775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 1.088980 2.133898 3.470237 3.960416 3.392556 8 H 2.130157 1.089965 2.187469 3.497086 3.922246 9 H 3.441551 3.922651 3.497650 2.187208 1.090405 10 H 2.184027 3.393832 3.962031 3.470256 2.134009 11 O 5.440431 4.798164 3.882548 3.727643 4.638897 12 S 5.185306 4.352413 3.670866 4.052020 5.029976 13 O 5.876976 4.820296 4.167022 4.880619 6.020208 14 C 4.214383 3.777342 2.485390 1.343415 2.441371 15 H 4.874289 4.661015 3.486407 2.137644 2.702606 16 H 4.916179 4.217928 2.772581 2.142599 3.452973 17 C 3.674202 2.442350 1.343568 2.485750 3.778371 18 H 4.599789 3.453273 2.142267 2.772812 4.218195 19 H 4.047154 2.706406 2.139081 3.487413 4.663682 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493612 0.000000 9 H 2.130415 4.305389 5.012466 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 5.377967 6.315206 5.268281 5.017079 6.234390 12 S 5.500720 5.944103 4.545184 5.655613 6.413890 13 O 6.428762 6.578082 4.729633 6.742341 7.404738 14 C 3.673545 5.300524 4.654345 2.637914 4.572031 15 H 4.043147 5.932291 5.609910 2.439242 4.764559 16 H 4.600177 5.998985 4.920910 3.718563 5.560297 17 C 4.216984 4.572863 2.639449 4.654811 5.302569 18 H 4.917699 5.560189 3.719704 4.920318 5.999872 19 H 4.879469 4.768887 2.444060 5.611896 5.937126 11 12 13 14 15 11 O 0.000000 12 S 1.407092 0.000000 13 O 2.620242 1.407691 0.000000 14 C 3.439455 4.109529 4.932275 0.000000 15 H 3.904585 4.827367 5.768846 1.080446 0.000000 16 H 3.229344 3.841033 4.439426 1.080683 1.799437 17 C 3.861196 3.439371 3.505420 2.942957 4.022984 18 H 3.696714 3.499371 3.494195 2.706149 3.728100 19 H 4.481162 3.743453 3.449496 4.022521 5.102709 16 17 18 19 16 H 0.000000 17 C 2.705403 0.000000 18 H 2.097240 1.080271 0.000000 19 H 3.725989 1.080275 1.797534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486103 0.5511598 0.5055404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0069459334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132859860284E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014643 -0.000029515 -0.000005757 2 6 -0.000006636 -0.000003717 0.000031156 3 6 -0.000049833 -0.000006036 0.000082794 4 6 -0.000067058 -0.000003234 0.000034450 5 6 -0.000063706 -0.000031584 0.000012546 6 6 -0.000020213 -0.000037972 -0.000004345 7 1 0.000007265 -0.000000059 -0.000000780 8 1 0.000001594 0.000001889 0.000002879 9 1 -0.000007142 -0.000004563 0.000001339 10 1 -0.000000184 -0.000004933 -0.000001114 11 8 0.000336114 0.000021912 0.000013076 12 16 0.000314953 0.000091987 -0.000170623 13 8 -0.000212426 -0.000042437 -0.000166082 14 6 -0.000074456 0.000013245 0.000011355 15 1 -0.000006432 -0.000000218 -0.000001103 16 1 -0.000007220 0.000002703 0.000001385 17 6 -0.000129837 0.000028689 0.000132548 18 1 -0.000018347 0.000000243 0.000012069 19 1 -0.000011078 0.000003600 0.000014208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336114 RMS 0.000082864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048890352 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.11909 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766766 -1.137025 -0.432298 2 6 0 -1.612444 -1.553216 0.144054 3 6 0 -0.632478 -0.604147 0.661497 4 6 0 -0.931590 0.813314 0.528743 5 6 0 -2.174991 1.198187 -0.124507 6 6 0 -3.057690 0.272439 -0.573768 7 1 0 -3.505408 -1.847253 -0.804528 8 1 0 -1.384687 -2.612426 0.255767 9 1 0 -2.372371 2.265675 -0.228751 10 1 0 -3.994717 0.555813 -1.047635 11 8 0 1.399515 1.190679 -0.522890 12 16 0 1.930311 -0.169285 -0.579527 13 8 0 3.206391 -0.647493 -0.148449 14 6 0 0.011896 1.761066 0.853921 15 1 0 -0.093209 2.798854 0.558076 16 1 0 0.818497 1.591328 1.559137 17 6 0 0.594431 -1.039500 1.109710 18 1 0 1.197442 -0.471054 1.810984 19 1 0 0.849305 -2.091664 1.130120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355675 0.000000 3 C 2.456732 1.459045 0.000000 4 C 2.845223 2.492391 1.454747 0.000000 5 C 2.428611 2.821136 2.499112 1.456334 0.000000 6 C 1.446112 2.436601 2.859360 2.455276 1.355730 7 H 1.090216 2.137657 3.456627 3.934561 3.392218 8 H 2.135505 1.089164 2.182571 3.466339 3.910238 9 H 3.431522 3.911573 3.472125 2.181513 1.090576 10 H 2.179955 3.397551 3.946048 3.454565 2.139208 11 O 4.773292 4.128641 2.958576 2.585032 3.596645 12 S 4.797992 3.871685 2.880474 3.222459 4.350922 13 O 5.999901 4.911930 3.923621 4.440206 5.689145 14 C 4.215952 3.758572 2.458959 1.376278 2.461022 15 H 4.860030 4.628175 3.447017 2.155484 2.713276 16 H 4.925833 4.219015 2.780503 2.174815 3.456904 17 C 3.699317 2.463066 1.376856 2.469652 3.768320 18 H 4.603343 3.441684 2.165095 2.797591 4.231524 19 H 4.053203 2.706004 2.151277 3.460078 4.641506 6 7 8 9 10 6 C 0.000000 7 H 2.178714 0.000000 8 H 3.436497 2.491420 0.000000 9 H 2.135810 4.304819 5.000614 0.000000 10 H 1.087598 2.464396 4.306837 2.495236 0.000000 11 O 4.551092 5.776385 4.777206 3.933099 5.456753 12 S 5.007525 5.693263 4.201888 4.956324 5.987557 13 O 6.345540 6.849679 5.010224 6.294091 7.356115 14 C 3.698198 5.304889 4.629866 2.666748 4.595813 15 H 4.056105 5.923352 5.571468 2.469404 4.778211 16 H 4.616663 6.008902 4.921822 3.719264 5.570868 17 C 4.230044 4.596243 2.668374 4.638704 5.315961 18 H 4.934164 5.554423 3.697507 4.939005 6.015369 19 H 4.874098 4.771386 2.454874 5.586782 5.934332 11 12 13 14 15 11 O 0.000000 12 S 1.460977 0.000000 13 O 2.604588 1.429297 0.000000 14 C 2.036280 3.075930 4.124402 0.000000 15 H 2.446005 3.768106 4.823261 1.084240 0.000000 16 H 2.198395 2.984924 3.691911 1.084778 1.814235 17 C 2.878757 2.322794 2.925571 2.871923 3.938288 18 H 2.872135 2.518473 2.811829 2.702563 3.732005 19 H 3.716040 2.790521 3.045689 3.952350 5.013256 16 17 18 19 16 H 0.000000 17 C 2.678329 0.000000 18 H 2.111977 1.085605 0.000000 19 H 3.708023 1.082787 1.791969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252609 0.6934748 0.5933385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6667711389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.021078 -0.003765 -0.017993 Rot= 0.999996 -0.000249 -0.001393 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392443843486E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-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=1.12D-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=2.73D-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 -0.000158983 0.000279150 0.000023259 2 6 0.000265212 0.000149977 0.000258255 3 6 -0.000433215 0.000338965 -0.000531322 4 6 -0.000232763 -0.000741704 -0.000496369 5 6 0.000479772 -0.000002374 0.000209515 6 6 -0.000014456 -0.000250491 0.000088286 7 1 0.000005198 0.000003284 0.000008811 8 1 0.000003948 0.000009037 0.000010114 9 1 0.000025615 -0.000005831 0.000005989 10 1 0.000005920 0.000011833 0.000018408 11 8 -0.002295107 0.001027169 0.002082900 12 16 -0.001725408 -0.001075862 0.001873153 13 8 -0.000133508 0.000377912 0.000184147 14 6 0.002605421 -0.000548421 -0.001914339 15 1 0.000152955 -0.000077046 -0.000176199 16 1 -0.000187021 0.000058325 0.000051275 17 6 0.001698420 0.000537851 -0.001638518 18 1 -0.000113813 -0.000117179 0.000036321 19 1 0.000051813 0.000025406 -0.000093686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605421 RMS 0.000808918 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 = 0.000003838 at pt 41 Maximum DWI gradient std dev = 0.066471615 at pt 43 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 0.26926 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767344 -1.135603 -0.431893 2 6 0 -1.611373 -1.552085 0.145497 3 6 0 -0.633583 -0.602434 0.658318 4 6 0 -0.931267 0.809562 0.525556 5 6 0 -2.172326 1.197707 -0.123341 6 6 0 -3.057549 0.271452 -0.572967 7 1 0 -3.504918 -1.847212 -0.803770 8 1 0 -1.384219 -2.611337 0.256939 9 1 0 -2.370052 2.265039 -0.227662 10 1 0 -3.994290 0.557035 -1.045909 11 8 0 1.386607 1.195158 -0.510465 12 16 0 1.924874 -0.171593 -0.573997 13 8 0 3.205790 -0.645440 -0.147362 14 6 0 0.029291 1.755444 0.838278 15 1 0 -0.075312 2.792039 0.536285 16 1 0 0.814891 1.590740 1.568924 17 6 0 0.605364 -1.034940 1.096147 18 1 0 1.193136 -0.475012 1.817388 19 1 0 0.855251 -2.088470 1.119195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357610 0.000000 3 C 2.454744 1.456330 0.000000 4 C 2.841048 2.486839 1.449129 0.000000 5 C 2.427670 2.819272 2.493838 1.453255 0.000000 6 C 1.443580 2.435755 2.855758 2.453037 1.357840 7 H 1.090273 2.138625 3.454235 3.930551 3.392686 8 H 2.136660 1.089052 2.181801 3.461196 3.908266 9 H 3.429856 3.909638 3.467374 2.180791 1.090493 10 H 2.178861 3.397959 3.942475 3.451866 2.140361 11 O 4.763814 4.118922 2.945939 2.567988 3.579927 12 S 4.792329 3.863738 2.872268 3.213911 4.343400 13 O 5.999963 4.910483 3.923233 4.436789 5.685236 14 C 4.218134 3.756524 2.455885 1.383893 2.466353 15 H 4.859092 4.624242 3.442238 2.159395 2.715598 16 H 4.926319 4.217849 2.781598 2.178973 3.455677 17 C 3.704079 2.466799 1.383382 2.467590 3.766620 18 H 4.602287 3.438107 2.167159 2.798580 4.229746 19 H 4.054260 2.705556 2.153447 3.455813 4.637788 6 7 8 9 10 6 C 0.000000 7 H 2.177647 0.000000 8 H 3.435004 2.491256 0.000000 9 H 2.136884 4.304698 4.998575 0.000000 10 H 1.087527 2.465465 4.306793 2.494986 0.000000 11 O 4.539566 5.767933 4.770303 3.916262 5.444994 12 S 5.002082 5.687102 4.194389 4.950102 5.982483 13 O 6.344388 6.848995 5.009630 6.290259 7.354896 14 C 3.704379 5.307173 4.626526 2.674465 4.601690 15 H 4.059253 5.922887 5.566664 2.475314 4.780896 16 H 4.617793 6.009154 4.920858 3.718369 5.570828 17 C 4.231966 4.600422 2.673525 4.636317 5.317857 18 H 4.933490 5.552037 3.693460 4.938260 6.014397 19 H 4.872643 4.771485 2.456033 5.582978 5.933331 11 12 13 14 15 11 O 0.000000 12 S 1.470298 0.000000 13 O 2.613250 1.430838 0.000000 14 C 1.993824 3.049791 4.101936 0.000000 15 H 2.404771 3.743873 4.800966 1.084745 0.000000 16 H 2.192533 2.988308 3.696286 1.085421 1.817120 17 C 2.857425 2.296923 2.908649 2.860874 3.927154 18 H 2.871549 2.519172 2.817812 2.699652 3.731462 19 H 3.704098 2.772257 3.035052 3.941674 5.002510 16 17 18 19 16 H 0.000000 17 C 2.676119 0.000000 18 H 2.114741 1.085903 0.000000 19 H 3.706814 1.083005 1.790220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384380 0.6958695 0.5945952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9843718036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000206 -0.000075 -0.000124 Rot= 1.000000 0.000030 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464540150801E-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=1.00D-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=8.73D-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=1.69D-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=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317219 0.000586603 0.000061884 2 6 0.000516027 0.000379353 0.000574271 3 6 -0.000800851 0.000664353 -0.001174518 4 6 -0.000319179 -0.001527733 -0.001144046 5 6 0.001004453 -0.000076985 0.000500212 6 6 -0.000018938 -0.000514413 0.000222787 7 1 0.000016208 0.000003524 0.000016140 8 1 0.000012129 0.000025650 0.000026026 9 1 0.000060032 -0.000016168 0.000024346 10 1 0.000012247 0.000030918 0.000040062 11 8 -0.005698061 0.002444046 0.005289399 12 16 -0.004322813 -0.002410174 0.004567197 13 8 -0.000242439 0.000820216 0.000461468 14 6 0.006157019 -0.001622414 -0.004914876 15 1 0.000425471 -0.000160410 -0.000502893 16 1 -0.000296810 0.000064805 0.000184702 17 6 0.003896203 0.001435736 -0.004123704 18 1 -0.000218670 -0.000199459 0.000138388 19 1 0.000135192 0.000072553 -0.000246845 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157019 RMS 0.001970946 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 = 0.000005245 at pt 68 Maximum DWI gradient std dev = 0.038608550 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53846 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768115 -1.134022 -0.431647 2 6 0 -1.610181 -1.550910 0.147081 3 6 0 -0.635359 -0.600605 0.655025 4 6 0 -0.931598 0.805457 0.522314 5 6 0 -2.169673 1.197271 -0.121903 6 6 0 -3.057540 0.270138 -0.572263 7 1 0 -3.504291 -1.847258 -0.803329 8 1 0 -1.383703 -2.610255 0.257861 9 1 0 -2.367917 2.264364 -0.226674 10 1 0 -3.993779 0.558199 -1.044571 11 8 0 1.373487 1.200748 -0.498212 12 16 0 1.919871 -0.174239 -0.568830 13 8 0 3.205454 -0.643751 -0.146264 14 6 0 0.047300 1.749964 0.822702 15 1 0 -0.059368 2.785909 0.516977 16 1 0 0.809653 1.591257 1.579816 17 6 0 0.616503 -1.030344 1.083222 18 1 0 1.187374 -0.479799 1.825344 19 1 0 0.860107 -2.085520 1.110079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359976 0.000000 3 C 2.452354 1.453054 0.000000 4 C 2.836267 2.480673 1.443045 0.000000 5 C 2.426726 2.817425 2.487990 1.449608 0.000000 6 C 1.440557 2.434855 2.851559 2.450366 1.360407 7 H 1.090325 2.139803 3.451335 3.925936 3.393332 8 H 2.138056 1.088934 2.180929 3.455636 3.906306 9 H 3.428003 3.907707 3.462253 2.180001 1.090397 10 H 2.177508 3.398517 3.938330 3.448654 2.141749 11 O 4.754834 4.109781 2.934330 2.551695 3.563089 12 S 4.787193 3.856037 2.865102 3.206443 4.336492 13 O 6.000445 4.909106 3.923744 4.434231 5.681721 14 C 4.221058 3.754927 2.453429 1.393043 2.472392 15 H 4.858298 4.620589 3.437921 2.164026 2.717596 16 H 4.926820 4.216817 2.783443 2.183518 3.453615 17 C 3.709611 2.470925 1.391110 2.466049 3.765285 18 H 4.600860 3.433680 2.169469 2.799966 4.227777 19 H 4.055399 2.704717 2.156030 3.451582 4.634012 6 7 8 9 10 6 C 0.000000 7 H 2.176314 0.000000 8 H 3.433293 2.491021 0.000000 9 H 2.138212 4.304569 4.996536 0.000000 10 H 1.087473 2.466581 4.306731 2.494671 0.000000 11 O 4.528302 5.759875 4.764188 3.899117 5.433131 12 S 4.997210 5.681155 4.187027 4.944592 5.977797 13 O 6.343640 6.848419 5.009073 6.286976 7.353951 14 C 3.711583 5.310159 4.623670 2.683109 4.608398 15 H 4.062584 5.922579 5.562337 2.480811 4.783379 16 H 4.618656 6.009400 4.920476 3.716642 5.570240 17 C 4.234439 4.605146 2.679210 4.634403 5.320308 18 H 4.932567 5.549017 3.688669 4.937742 6.013169 19 H 4.871074 4.771359 2.456889 5.579296 5.932283 11 12 13 14 15 11 O 0.000000 12 S 1.481254 0.000000 13 O 2.623385 1.432385 0.000000 14 C 1.950698 3.024143 4.079547 0.000000 15 H 2.365674 3.722747 4.781372 1.085370 0.000000 16 H 2.188289 2.994369 3.703306 1.086090 1.819895 17 C 2.837557 2.271774 2.892016 2.849908 3.916787 18 H 2.873637 2.522298 2.826087 2.697573 3.732430 19 H 3.694553 2.755872 3.026177 3.931180 4.992797 16 17 18 19 16 H 0.000000 17 C 2.675202 0.000000 18 H 2.119488 1.086158 0.000000 19 H 3.707005 1.083264 1.788029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507761 0.6980894 0.5957247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2727950711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610844140738E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-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=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-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 -0.000590643 0.001039530 0.000069788 2 6 0.000866884 0.000710580 0.001040591 3 6 -0.001424404 0.001086518 -0.002073400 4 6 -0.000581113 -0.002605493 -0.002015707 5 6 0.001680099 -0.000181856 0.000983253 6 6 -0.000062746 -0.000964193 0.000376846 7 1 0.000035837 0.000000370 0.000016248 8 1 0.000025445 0.000049391 0.000039298 9 1 0.000102908 -0.000032961 0.000045057 10 1 0.000024911 0.000056002 0.000055647 11 8 -0.010460899 0.004920919 0.009605249 12 16 -0.007492844 -0.004563891 0.007895083 13 8 -0.000234847 0.001236876 0.000863454 14 6 0.011142118 -0.003100159 -0.009044372 15 1 0.000732471 -0.000277373 -0.000868532 16 1 -0.000466197 0.000105106 0.000414307 17 6 0.006866098 0.002707816 -0.007321468 18 1 -0.000385394 -0.000323930 0.000333492 19 1 0.000222317 0.000136748 -0.000414836 ------------------------------------------------------------------- Cartesian Forces: Max 0.011142118 RMS 0.003556433 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016216785 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80771 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769064 -1.132317 -0.431529 2 6 0 -1.608869 -1.549717 0.148783 3 6 0 -0.637641 -0.598816 0.651617 4 6 0 -0.932462 0.801194 0.519004 5 6 0 -2.167032 1.196903 -0.120235 6 6 0 -3.057641 0.268545 -0.571635 7 1 0 -3.503557 -1.847377 -0.803136 8 1 0 -1.383176 -2.609216 0.258563 9 1 0 -2.365945 2.263684 -0.225793 10 1 0 -3.993192 0.559323 -1.043581 11 8 0 1.360226 1.207258 -0.486104 12 16 0 1.915231 -0.177176 -0.563971 13 8 0 3.205315 -0.642345 -0.145150 14 6 0 0.065769 1.744632 0.807224 15 1 0 -0.045117 2.780415 0.499862 16 1 0 0.803097 1.592772 1.591108 17 6 0 0.627754 -1.025761 1.070910 18 1 0 1.180571 -0.485191 1.834154 19 1 0 0.864277 -2.082760 1.102165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362732 0.000000 3 C 2.449652 1.449255 0.000000 4 C 2.831092 2.474141 1.436849 0.000000 5 C 2.425821 2.815642 2.481813 1.445467 0.000000 6 C 1.437123 2.433932 2.846940 2.447365 1.363376 7 H 1.090360 2.141167 3.447998 3.920908 3.394156 8 H 2.139660 1.088819 2.179914 3.449909 3.904415 9 H 3.426026 3.905829 3.456992 2.179099 1.090289 10 H 2.175946 3.399232 3.933791 3.445032 2.143347 11 O 4.746327 4.101160 2.923659 2.536050 3.546197 12 S 4.782515 3.848527 2.858773 3.199906 4.330111 13 O 6.001274 4.907758 3.924926 4.432393 5.678518 14 C 4.224644 3.753757 2.451682 1.403428 2.479029 15 H 4.857658 4.617210 3.434140 2.169116 2.719293 16 H 4.927221 4.215818 2.785934 2.188188 3.450663 17 C 3.715784 2.475345 1.399755 2.465084 3.764291 18 H 4.599098 3.428508 2.171911 2.801663 4.225579 19 H 4.056689 2.703613 2.158898 3.447541 4.630257 6 7 8 9 10 6 C 0.000000 7 H 2.174756 0.000000 8 H 3.431410 2.490707 0.000000 9 H 2.139773 4.304452 4.994556 0.000000 10 H 1.087446 2.467745 4.306670 2.494304 0.000000 11 O 4.517305 5.752190 4.758809 3.881771 5.421225 12 S 4.992813 5.675389 4.179817 4.939699 5.973434 13 O 6.343204 6.847921 5.008575 6.284143 7.353210 14 C 3.719647 5.313745 4.621305 2.692541 4.615799 15 H 4.066067 5.922422 5.558485 2.485926 4.785683 16 H 4.619128 6.009518 4.920586 3.714039 5.569021 17 C 4.237373 4.610297 2.685345 4.632939 5.323224 18 H 4.931367 5.545440 3.683309 4.937355 6.011671 19 H 4.869465 4.771117 2.457614 5.575785 5.931259 11 12 13 14 15 11 O 0.000000 12 S 1.493571 0.000000 13 O 2.634699 1.433915 0.000000 14 C 1.907115 2.999005 4.057269 0.000000 15 H 2.328506 3.704329 4.764100 1.086101 0.000000 16 H 2.184908 3.002319 3.712276 1.086825 1.822302 17 C 2.819075 2.247338 2.875697 2.839090 3.907151 18 H 2.877544 2.526975 2.835830 2.696197 3.734546 19 H 3.686839 2.740759 3.018451 3.920909 4.983998 16 17 18 19 16 H 0.000000 17 C 2.675456 0.000000 18 H 2.125909 1.086445 0.000000 19 H 3.708415 1.083589 1.785518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623254 0.7001603 0.5967387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5373108084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852676191437E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=9.01D-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=8.86D-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 -0.000995478 0.001634389 0.000043386 2 6 0.001327330 0.001104126 0.001653509 3 6 -0.002308184 0.001484022 -0.003218564 4 6 -0.001055318 -0.003864391 -0.003122481 5 6 0.002480049 -0.000269845 0.001658368 6 6 -0.000151872 -0.001615423 0.000547149 7 1 0.000063502 -0.000006523 0.000008875 8 1 0.000040669 0.000075627 0.000046642 9 1 0.000150285 -0.000053056 0.000063979 10 1 0.000044347 0.000086232 0.000062454 11 8 -0.016354973 0.008544915 0.014802918 12 16 -0.010994108 -0.007604664 0.011625140 13 8 -0.000105543 0.001615950 0.001374027 14 6 0.017367688 -0.004864707 -0.014078908 15 1 0.001037435 -0.000400732 -0.001223530 16 1 -0.000709001 0.000195163 0.000707709 17 6 0.010471191 0.004228558 -0.010968760 18 1 -0.000615757 -0.000493815 0.000602145 19 1 0.000307739 0.000204174 -0.000584057 ------------------------------------------------------------------- Cartesian Forces: Max 0.017367688 RMS 0.005492589 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 = 0.000003982 at pt 69 Maximum DWI gradient std dev = 0.008371624 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.07699 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770157 -1.130534 -0.431495 2 6 0 -1.607468 -1.548534 0.150577 3 6 0 -0.640192 -0.597236 0.648113 4 6 0 -0.933656 0.797013 0.515608 5 6 0 -2.164417 1.196612 -0.118388 6 6 0 -3.057822 0.266752 -0.571049 7 1 0 -3.502739 -1.847555 -0.803122 8 1 0 -1.382676 -2.608251 0.259081 9 1 0 -2.364101 2.263022 -0.225018 10 1 0 -3.992540 0.560430 -1.042872 11 8 0 1.346871 1.214538 -0.474080 12 16 0 1.910848 -0.180364 -0.559341 13 8 0 3.205327 -0.641128 -0.144015 14 6 0 0.084545 1.739368 0.791798 15 1 0 -0.032255 2.775439 0.484609 16 1 0 0.795505 1.595144 1.602199 17 6 0 0.638993 -1.021224 1.059123 18 1 0 1.173085 -0.491006 1.843248 19 1 0 0.868059 -2.080163 1.094949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365788 0.000000 3 C 2.446776 1.445038 0.000000 4 C 2.825806 2.467562 1.430947 0.000000 5 C 2.424988 2.813958 2.475617 1.440973 0.000000 6 C 1.433399 2.433009 2.842142 2.444194 1.366644 7 H 1.090368 2.142664 3.444352 3.915735 3.395132 8 H 2.141413 1.088717 2.178717 3.444306 3.902638 9 H 3.423994 3.904040 3.451855 2.178046 1.090172 10 H 2.174249 3.400091 3.929104 3.441163 2.145095 11 O 4.738259 4.093029 2.913805 2.520835 3.529303 12 S 4.778177 3.841148 2.852986 3.194054 4.324151 13 O 6.002381 4.906442 3.926501 4.431086 5.675570 14 C 4.228725 3.752916 2.450635 1.414584 2.486132 15 H 4.857158 4.614067 3.430926 2.174317 2.720738 16 H 4.927391 4.214760 2.788913 2.192645 3.446793 17 C 3.722391 2.479939 1.408903 2.464674 3.763567 18 H 4.597022 3.422715 2.174305 2.803565 4.223149 19 H 4.058134 2.702352 2.161841 3.443828 4.626592 6 7 8 9 10 6 C 0.000000 7 H 2.173040 0.000000 8 H 3.429413 2.490302 0.000000 9 H 2.141514 4.304364 4.992679 0.000000 10 H 1.087456 2.468963 4.306624 2.493896 0.000000 11 O 4.506553 5.744859 4.754121 3.864281 5.409315 12 S 4.988760 5.669734 4.172738 4.935291 5.969301 13 O 6.342999 6.847484 5.008176 6.281654 7.352617 14 C 3.728328 5.317744 4.619342 2.702591 4.623693 15 H 4.069642 5.922380 5.555053 2.490713 4.787830 16 H 4.619066 6.009381 4.921074 3.710511 5.567082 17 C 4.240611 4.615704 2.691814 4.631832 5.326453 18 H 4.929868 5.541374 3.677529 4.937011 6.009899 19 H 4.867865 4.770813 2.458325 5.572471 5.930298 11 12 13 14 15 11 O 0.000000 12 S 1.507014 0.000000 13 O 2.646941 1.435436 0.000000 14 C 1.863159 2.974278 4.035069 0.000000 15 H 2.292920 3.688122 4.748687 1.086945 0.000000 16 H 2.181697 3.011424 3.722555 1.087664 1.824086 17 C 2.801862 2.223530 2.859735 2.828382 3.898113 18 H 2.882549 2.532434 2.846359 2.695372 3.737432 19 H 3.680512 2.726412 3.011424 3.910833 4.975937 16 17 18 19 16 H 0.000000 17 C 2.676716 0.000000 18 H 2.133704 1.086847 0.000000 19 H 3.710856 1.084023 1.782810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731867 0.7021189 0.5976551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7844593203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120326699164E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-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=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001482680 0.002272833 0.000005934 2 6 0.001833181 0.001484076 0.002335961 3 6 -0.003211756 0.001658320 -0.004489671 4 6 -0.001582235 -0.004978273 -0.004380731 5 6 0.003293649 -0.000306141 0.002440120 6 6 -0.000269649 -0.002361994 0.000735433 7 1 0.000095032 -0.000016831 -0.000003360 8 1 0.000052190 0.000097750 0.000047767 9 1 0.000196000 -0.000071604 0.000079241 10 1 0.000068947 0.000119247 0.000061190 11 8 -0.022652741 0.012886181 0.020336004 12 16 -0.014541833 -0.011189557 0.015421987 13 8 0.000088400 0.001982399 0.001937056 14 6 0.024058784 -0.006765572 -0.019466488 15 1 0.001308603 -0.000512492 -0.001525024 16 1 -0.000992064 0.000325791 0.000980577 17 6 0.014206835 0.005789418 -0.014624141 18 1 -0.000868180 -0.000682882 0.000868914 19 1 0.000399515 0.000269331 -0.000760769 ------------------------------------------------------------------- Cartesian Forces: Max 0.024058784 RMS 0.007560422 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 = 0.000001698 at pt 25 Maximum DWI gradient std dev = 0.005514884 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.34628 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771353 -1.128733 -0.431496 2 6 0 -1.606030 -1.547391 0.152431 3 6 0 -0.642748 -0.596004 0.644533 4 6 0 -0.934940 0.793134 0.512106 5 6 0 -2.161858 1.196398 -0.116416 6 6 0 -3.058051 0.264849 -0.570467 7 1 0 -3.501861 -1.847782 -0.803219 8 1 0 -1.382237 -2.607381 0.259464 9 1 0 -2.362351 2.262398 -0.224320 10 1 0 -3.991832 0.561545 -1.042365 11 8 0 1.333461 1.222426 -0.462062 12 16 0 1.906602 -0.183759 -0.554842 13 8 0 3.205431 -0.640000 -0.142856 14 6 0 0.103486 1.734056 0.776338 15 1 0 -0.020440 2.770826 0.470838 16 1 0 0.787198 1.598200 1.612542 17 6 0 0.650101 -1.016733 1.047717 18 1 0 1.165285 -0.497048 1.852081 19 1 0 0.871755 -2.077675 1.087943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369022 0.000000 3 C 2.443890 1.440561 0.000000 4 C 2.820704 2.461257 1.425699 0.000000 5 C 2.424251 2.812402 2.469705 1.436311 0.000000 6 C 1.429538 2.432110 2.837426 2.441035 1.370076 7 H 1.090345 2.144219 3.440561 3.910703 3.396224 8 H 2.143238 1.088631 2.177329 3.439100 3.901004 9 H 3.421984 3.902366 3.447087 2.176824 1.090045 10 H 2.172503 3.401059 3.924527 3.437238 2.146911 11 O 4.730579 4.085352 2.904590 2.505781 3.512464 12 S 4.774039 3.833838 2.847390 3.188582 4.318497 13 O 6.003676 4.905172 3.928155 4.430070 5.672817 14 C 4.233098 3.752279 2.450187 1.426002 2.493565 15 H 4.856777 4.611126 3.428262 2.179284 2.722014 16 H 4.927224 4.213575 2.792189 2.196554 3.442045 17 C 3.729203 2.484605 1.418107 2.464722 3.763013 18 H 4.594656 3.416463 2.176452 2.805539 4.220500 19 H 4.059731 2.701074 2.164643 3.440534 4.623077 6 7 8 9 10 6 C 0.000000 7 H 2.171255 0.000000 8 H 3.427367 2.489797 0.000000 9 H 2.143366 4.304322 4.990934 0.000000 10 H 1.087503 2.470247 4.306604 2.493452 0.000000 11 O 4.496008 5.737848 4.750057 3.846699 5.397431 12 S 4.984904 5.664109 4.165753 4.931216 5.965289 13 O 6.342934 6.847086 5.007909 6.279391 7.352103 14 C 3.737348 5.321944 4.617641 2.713082 4.631856 15 H 4.073244 5.922419 5.551962 2.495254 4.789849 16 H 4.618365 6.008887 4.921807 3.706061 5.564379 17 C 4.243980 4.621189 2.698500 4.630945 5.329816 18 H 4.928062 5.536908 3.671485 4.936619 6.007852 19 H 4.866325 4.770520 2.459156 5.569355 5.929432 11 12 13 14 15 11 O 0.000000 12 S 1.521333 0.000000 13 O 2.659848 1.436958 0.000000 14 C 1.818857 2.949794 4.012870 0.000000 15 H 2.258516 3.673565 4.734617 1.087925 0.000000 16 H 2.177978 3.020926 3.733472 1.088649 1.825053 17 C 2.785722 2.200191 2.844136 2.817672 3.889476 18 H 2.887928 2.537909 2.856993 2.694896 3.740692 19 H 3.675099 2.712300 3.004633 3.900849 4.968379 16 17 18 19 16 H 0.000000 17 C 2.678750 0.000000 18 H 2.142520 1.087423 0.000000 19 H 3.714082 1.084594 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835242 0.7040093 0.5984983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0222047022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166114738934E-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=6.93D-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=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001953603 0.002809000 -0.000001064 2 6 0.002269424 0.001763052 0.002965032 3 6 -0.003786443 0.001475476 -0.005704318 4 6 -0.001886786 -0.005605417 -0.005638232 5 6 0.003968840 -0.000282263 0.003188932 6 6 -0.000382497 -0.003023483 0.000946248 7 1 0.000124277 -0.000029216 -0.000015750 8 1 0.000054648 0.000110098 0.000045300 9 1 0.000233563 -0.000083846 0.000091435 10 1 0.000095343 0.000151626 0.000055898 11 8 -0.028376302 0.017214023 0.025478403 12 16 -0.017869123 -0.014754747 0.018942579 13 8 0.000261337 0.002376755 0.002477952 14 6 0.030135685 -0.008638057 -0.024491678 15 1 0.001517894 -0.000600681 -0.001741512 16 1 -0.001257488 0.000469147 0.001143898 17 6 0.017430919 0.007172848 -0.017844564 18 1 -0.001084304 -0.000852819 0.001050996 19 1 0.000504618 0.000328503 -0.000949556 ------------------------------------------------------------------- Cartesian Forces: Max 0.030135685 RMS 0.009467107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004956 at pt 27 Maximum DWI gradient std dev = 0.004459809 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.61559 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772606 -1.126968 -0.431487 2 6 0 -1.604605 -1.546316 0.154309 3 6 0 -0.645079 -0.595189 0.640883 4 6 0 -0.936094 0.789707 0.508480 5 6 0 -2.159384 1.196254 -0.114367 6 6 0 -3.058302 0.262928 -0.569853 7 1 0 -3.500946 -1.848051 -0.803372 8 1 0 -1.381894 -2.606622 0.259764 9 1 0 -2.360673 2.261826 -0.223660 10 1 0 -3.991073 0.562688 -1.041984 11 8 0 1.320046 1.230777 -0.449987 12 16 0 1.902376 -0.187325 -0.550373 13 8 0 3.205572 -0.638873 -0.141669 14 6 0 0.122456 1.728590 0.760772 15 1 0 -0.009407 2.766456 0.458216 16 1 0 0.778500 1.601754 1.621705 17 6 0 0.660997 -1.012274 1.036536 18 1 0 1.157490 -0.503156 1.860218 19 1 0 0.875618 -2.075230 1.080752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372310 0.000000 3 C 2.441134 1.435997 0.000000 4 C 2.816018 2.455473 1.421322 0.000000 5 C 2.423627 2.810988 2.464303 1.431662 0.000000 6 C 1.425685 2.431256 2.833000 2.438045 1.373543 7 H 1.090293 2.145765 3.436788 3.906045 3.397397 8 H 2.145060 1.088563 2.175778 3.434479 3.899529 9 H 3.420059 3.900826 3.442852 2.175451 1.089911 10 H 2.170785 3.402095 3.920255 3.433420 2.148712 11 O 4.723251 4.078113 2.895836 2.490657 3.495749 12 S 4.769960 3.826533 2.841650 3.183186 4.313036 13 O 6.005068 4.903964 3.929608 4.429101 5.670202 14 C 4.237579 3.751740 2.450191 1.437248 2.501208 15 H 4.856500 4.608364 3.426092 2.183761 2.723194 16 H 4.926649 4.212218 2.795558 2.199664 3.436501 17 C 3.736024 2.489273 1.427003 2.465092 3.762542 18 H 4.592027 3.409909 2.178189 2.807452 4.217657 19 H 4.061478 2.699917 2.167147 3.437682 4.619756 6 7 8 9 10 6 C 0.000000 7 H 2.169492 0.000000 8 H 3.425335 2.489191 0.000000 9 H 2.145258 4.304344 4.989337 0.000000 10 H 1.087578 2.471603 4.306610 2.492976 0.000000 11 O 4.485647 5.731145 4.746562 3.829096 5.385609 12 S 4.981107 5.658437 4.158816 4.927339 5.961287 13 O 6.342925 6.846704 5.007797 6.277249 7.351600 14 C 3.746458 5.326157 4.616074 2.723853 4.640084 15 H 4.076805 5.922510 5.549150 2.499611 4.791749 16 H 4.616972 6.007979 4.922662 3.700739 5.560910 17 C 4.247330 4.626614 2.705313 4.630153 5.333152 18 H 4.925955 5.532132 3.665309 4.936106 6.005540 19 H 4.864895 4.770309 2.460235 5.566428 5.928685 11 12 13 14 15 11 O 0.000000 12 S 1.536294 0.000000 13 O 2.673174 1.438491 0.000000 14 C 1.774254 2.925397 3.990600 0.000000 15 H 2.224992 3.660190 4.721464 1.089079 0.000000 16 H 2.173201 3.030152 3.744406 1.089811 1.825113 17 C 2.770447 2.177118 2.828862 2.806851 3.881070 18 H 2.893094 2.542745 2.867161 2.694582 3.744012 19 H 3.670199 2.697960 2.997686 3.890847 4.961124 16 17 18 19 16 H 0.000000 17 C 2.681300 0.000000 18 H 2.152015 1.088191 0.000000 19 H 3.717831 1.085307 1.777199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935154 0.7058731 0.5992925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2580274106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220961569267E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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=5.63D-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=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002316991 0.003133692 0.000057332 2 6 0.002542352 0.001882689 0.003436294 3 6 -0.003809215 0.000964154 -0.006722728 4 6 -0.001769785 -0.005617285 -0.006755481 5 6 0.004399608 -0.000210894 0.003782938 6 6 -0.000460422 -0.003450652 0.001181263 7 1 0.000145865 -0.000041574 -0.000023492 8 1 0.000045509 0.000110125 0.000043449 9 1 0.000258715 -0.000087501 0.000102979 10 1 0.000119589 0.000180112 0.000051855 11 8 -0.032683341 0.020840712 0.029578543 12 16 -0.020790867 -0.017805830 0.021952617 13 8 0.000334111 0.002832441 0.002935349 14 6 0.034688830 -0.010296089 -0.028521002 15 1 0.001645771 -0.000658015 -0.001858578 16 1 -0.001451806 0.000594528 0.001151829 17 6 0.019698530 0.008225079 -0.020350114 18 1 -0.001219144 -0.000974084 0.001101919 19 1 0.000622687 0.000378393 -0.001144972 ------------------------------------------------------------------- Cartesian Forces: Max 0.034688830 RMS 0.010969836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006897 at pt 28 Maximum DWI gradient std dev = 0.003720259 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.88490 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773882 -1.125282 -0.431429 2 6 0 -1.603232 -1.545334 0.156188 3 6 0 -0.647025 -0.594796 0.637146 4 6 0 -0.936948 0.786789 0.504702 5 6 0 -2.157010 1.196171 -0.112274 6 6 0 -3.058554 0.261057 -0.569175 7 1 0 -3.500021 -1.848356 -0.803532 8 1 0 -1.381676 -2.605982 0.260035 9 1 0 -2.359051 2.261315 -0.222991 10 1 0 -3.990267 0.563873 -1.041658 11 8 0 1.306697 1.239472 -0.437834 12 16 0 1.898066 -0.191044 -0.545838 13 8 0 3.205698 -0.637670 -0.140449 14 6 0 0.141330 1.722918 0.745072 15 1 0 0.000997 2.762266 0.446508 16 1 0 0.769692 1.605640 1.629406 17 6 0 0.671658 -1.007830 1.025423 18 1 0 1.149944 -0.509223 1.867359 19 1 0 0.879839 -2.072774 1.073096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375557 0.000000 3 C 2.438603 1.431494 0.000000 4 C 2.811882 2.450346 1.417876 0.000000 5 C 2.423125 2.809732 2.459522 1.427167 0.000000 6 C 1.421952 2.430465 2.828987 2.435327 1.376945 7 H 1.090218 2.147252 3.433155 3.901898 3.398626 8 H 2.146819 1.088507 2.174120 3.430531 3.898221 9 H 3.418270 3.899438 3.439220 2.173969 1.089775 10 H 2.169151 3.403164 3.916397 3.429822 2.150439 11 O 4.716272 4.071326 2.887412 2.475326 3.479243 12 S 4.765814 3.819166 2.835481 3.177592 4.307666 13 O 6.006481 4.902822 3.930645 4.427959 5.667663 14 C 4.242034 3.751233 2.450499 1.448032 2.508958 15 H 4.856310 4.605785 3.424345 2.187610 2.724313 16 H 4.925636 4.210675 2.798855 2.201839 3.430263 17 C 3.742721 2.493914 1.435368 2.465648 3.762092 18 H 4.589157 3.403177 2.179414 2.809198 4.214648 19 H 4.063375 2.698992 2.169283 3.435242 4.616661 6 7 8 9 10 6 C 0.000000 7 H 2.167819 0.000000 8 H 3.423365 2.488485 0.000000 9 H 2.147133 4.304444 4.987902 0.000000 10 H 1.087671 2.473034 4.306639 2.492467 0.000000 11 O 4.475485 5.724767 4.743616 3.811565 5.373906 12 S 4.977250 5.652648 4.151875 4.923550 5.957198 13 O 6.342900 6.846321 5.007859 6.275138 7.351041 14 C 3.755468 5.330254 4.614562 2.734762 4.648213 15 H 4.080258 5.922631 5.546589 2.503798 4.793512 16 H 4.614881 6.006640 4.923548 3.694633 5.556714 17 C 4.250565 4.631897 2.712212 4.629367 5.336349 18 H 4.923564 5.527125 3.659097 4.935432 6.002973 19 H 4.863617 4.770249 2.461672 5.563684 5.928071 11 12 13 14 15 11 O 0.000000 12 S 1.551695 0.000000 13 O 2.686690 1.440041 0.000000 14 C 1.729470 2.901003 3.968233 0.000000 15 H 2.192217 3.647693 4.708948 1.090449 0.000000 16 H 2.167011 3.038584 3.754857 1.091165 1.824260 17 C 2.755859 2.154084 2.813830 2.795859 3.872797 18 H 2.897657 2.546457 2.876442 2.694305 3.747204 19 H 3.665527 2.683028 2.990290 3.880757 4.954048 16 17 18 19 16 H 0.000000 17 C 2.684145 0.000000 18 H 2.161911 1.089138 0.000000 19 H 3.721874 1.086149 1.774403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033145 0.7077445 0.6000579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4977910653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282170577975E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002526032 0.003214668 0.000195374 2 6 0.002621433 0.001830949 0.003701532 3 6 -0.003271094 0.000275493 -0.007496616 4 6 -0.001204493 -0.005123205 -0.007655762 5 6 0.004564246 -0.000113467 0.004161131 6 6 -0.000488758 -0.003584262 0.001437256 7 1 0.000156548 -0.000051730 -0.000023307 8 1 0.000025455 0.000098531 0.000046025 9 1 0.000270182 -0.000083065 0.000116634 10 1 0.000138568 0.000202411 0.000053407 11 8 -0.035062229 0.023333067 0.032193193 12 16 -0.023208919 -0.020082366 0.024341743 13 8 0.000262349 0.003361207 0.003280344 14 6 0.037211851 -0.011535711 -0.031124438 15 1 0.001681997 -0.000679211 -0.001876650 16 1 -0.001545672 0.000680660 0.001014537 17 6 0.020884763 0.008876430 -0.022054202 18 1 -0.001255865 -0.001035721 0.001022691 19 1 0.000745670 0.000415324 -0.001332892 ------------------------------------------------------------------- Cartesian Forces: Max 0.037211851 RMS 0.011934794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007642 at pt 19 Maximum DWI gradient std dev = 0.003120246 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.15421 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775158 -1.123697 -0.431287 2 6 0 -1.601933 -1.544464 0.158052 3 6 0 -0.648482 -0.594788 0.633272 4 6 0 -0.937379 0.784363 0.500727 5 6 0 -2.154735 1.196143 -0.110156 6 6 0 -3.058794 0.259287 -0.568399 7 1 0 -3.499111 -1.848690 -0.803652 8 1 0 -1.381610 -2.605473 0.260327 9 1 0 -2.357476 2.260872 -0.222261 10 1 0 -3.989417 0.565111 -1.041319 11 8 0 1.293520 1.248420 -0.425625 12 16 0 1.893570 -0.194925 -0.541146 13 8 0 3.205762 -0.636316 -0.139182 14 6 0 0.159978 1.717045 0.729265 15 1 0 0.010823 2.758247 0.435565 16 1 0 0.760997 1.609728 1.635505 17 6 0 0.682116 -1.003382 1.014216 18 1 0 1.142818 -0.515198 1.873319 19 1 0 0.884565 -2.070273 1.064762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378702 0.000000 3 C 2.436345 1.427161 0.000000 4 C 2.808340 2.445914 1.415305 0.000000 5 C 2.422748 2.808639 2.455385 1.422917 0.000000 6 C 1.418413 2.429752 2.825431 2.432928 1.380221 7 H 1.090128 2.148653 3.429738 3.898313 3.399896 8 H 2.148479 1.088459 2.172422 3.427262 3.897084 9 H 3.416645 3.898213 3.436189 2.172433 1.089642 10 H 2.167635 3.404244 3.912987 3.426501 2.152052 11 O 4.709683 4.065038 2.879245 2.459754 3.463050 12 S 4.761482 3.811651 2.828635 3.171558 4.302278 13 O 6.007851 4.901736 3.931108 4.426447 5.665128 14 C 4.246377 3.750741 2.450999 1.458190 2.516716 15 H 4.856193 4.603403 3.422954 2.190788 2.725366 16 H 4.924188 4.208947 2.801962 2.203050 3.423430 17 C 3.749226 2.498533 1.443107 2.466266 3.761628 18 H 4.586067 3.396349 2.180093 2.810709 4.211498 19 H 4.065432 2.698383 2.171053 3.433156 4.613810 6 7 8 9 10 6 C 0.000000 7 H 2.166285 0.000000 8 H 3.421488 2.487686 0.000000 9 H 2.148954 4.304631 4.986634 0.000000 10 H 1.087769 2.474535 4.306686 2.491926 0.000000 11 O 4.465581 5.718768 4.741239 3.794231 5.362408 12 S 4.973225 5.646668 4.144866 4.919758 5.952930 13 O 6.342792 6.845926 5.008111 6.272976 7.350367 14 C 3.764238 5.334157 4.613086 2.745674 4.656114 15 H 4.083540 5.922767 5.544283 2.507779 4.795097 16 H 4.612124 6.004886 4.924409 3.687839 5.551850 17 C 4.253636 4.637009 2.719193 4.628537 5.339346 18 H 4.920910 5.521945 3.652907 4.934580 6.000168 19 H 4.862525 4.770397 2.463556 5.561122 5.927607 11 12 13 14 15 11 O 0.000000 12 S 1.567370 0.000000 13 O 2.700176 1.441613 0.000000 14 C 1.684725 2.876615 3.945796 0.000000 15 H 2.160218 3.635922 4.696917 1.092067 0.000000 16 H 2.159255 3.045866 3.764453 1.092708 1.822557 17 C 2.741818 2.130815 2.798902 2.784699 3.864625 18 H 2.901414 2.548694 2.884540 2.694020 3.750199 19 H 3.660904 2.667201 2.982226 3.870576 4.947112 16 17 18 19 16 H 0.000000 17 C 2.687111 0.000000 18 H 2.172016 1.090242 0.000000 19 H 3.726046 1.087104 1.771642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130467 0.7096517 0.6008108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7456954104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346593519290E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=6.27D-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 -0.002575695 0.003079182 0.000409851 2 6 0.002529583 0.001631004 0.003761428 3 6 -0.002305207 -0.000420700 -0.008047096 4 6 -0.000299900 -0.004342562 -0.008318671 5 6 0.004501509 -0.000010586 0.004316684 6 6 -0.000466553 -0.003441737 0.001707421 7 1 0.000155188 -0.000057876 -0.000013430 8 1 -0.000002650 0.000078028 0.000055559 9 1 0.000268847 -0.000072622 0.000134575 10 1 0.000150345 0.000217250 0.000063239 11 8 -0.035281697 0.024504509 0.033062058 12 16 -0.025074827 -0.021534938 0.026066070 13 8 0.000038475 0.003955401 0.003513846 14 6 0.037528780 -0.012153724 -0.032045149 15 1 0.001624165 -0.000659929 -0.001804164 16 1 -0.001535421 0.000718976 0.000778634 17 6 0.021085036 0.009116526 -0.022987782 18 1 -0.001201021 -0.001042112 0.000843549 19 1 0.000861041 0.000435910 -0.001496623 ------------------------------------------------------------------- Cartesian Forces: Max 0.037528780 RMS 0.012315753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007781 at pt 29 Maximum DWI gradient std dev = 0.002780849 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.42352 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776421 -1.122226 -0.431020 2 6 0 -1.600715 -1.543722 0.159899 3 6 0 -0.649378 -0.595113 0.629173 4 6 0 -0.937302 0.782369 0.496482 5 6 0 -2.152539 1.196163 -0.108013 6 6 0 -3.059011 0.257648 -0.567486 7 1 0 -3.498242 -1.849043 -0.803680 8 1 0 -1.381723 -2.605103 0.260701 9 1 0 -2.355938 2.260500 -0.221407 10 1 0 -3.988526 0.566415 -1.040896 11 8 0 1.280667 1.257555 -0.413431 12 16 0 1.888780 -0.199004 -0.536194 13 8 0 3.205717 -0.634731 -0.137846 14 6 0 0.178245 1.711043 0.713440 15 1 0 0.020044 2.754440 0.425301 16 1 0 0.752571 1.613922 1.639982 17 6 0 0.692460 -0.998910 1.002720 18 1 0 1.136228 -0.521090 1.877989 19 1 0 0.889921 -2.067703 1.055559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381712 0.000000 3 C 2.434373 1.423067 0.000000 4 C 2.805370 2.442152 1.413494 0.000000 5 C 2.422497 2.807714 2.451858 1.418957 0.000000 6 C 1.415109 2.429126 2.822327 2.430846 1.383336 7 H 1.090029 2.149956 3.426577 3.895274 3.401198 8 H 2.150020 1.088415 2.170751 3.424627 3.896117 9 H 3.415198 3.897160 3.433709 2.170890 1.089515 10 H 2.166254 3.405323 3.910011 3.423468 2.153532 11 O 4.703577 4.059338 2.871320 2.443999 3.447310 12 S 4.756837 3.803865 2.820856 3.164847 4.296753 13 O 6.009124 4.900684 3.930858 4.424382 5.662505 14 C 4.250559 3.750280 2.451615 1.467635 2.524369 15 H 4.856135 4.601249 3.421870 2.193318 2.726310 16 H 4.922331 4.207056 2.804823 2.203348 3.416090 17 C 3.755523 2.503162 1.450213 2.466851 3.761129 18 H 4.582762 3.389464 2.180231 2.811956 4.208224 19 H 4.067667 2.698154 2.172503 3.431359 4.611213 6 7 8 9 10 6 C 0.000000 7 H 2.164915 0.000000 8 H 3.419727 2.486802 0.000000 9 H 2.150697 4.304908 4.985540 0.000000 10 H 1.087865 2.476103 4.306751 2.491350 0.000000 11 O 4.456047 5.713249 4.739505 3.777257 5.351241 12 S 4.968918 5.640406 4.137698 4.915880 5.948387 13 O 6.342535 6.845506 5.008574 6.270674 7.349516 14 C 3.772659 5.337829 4.611680 2.756434 4.663673 15 H 4.086585 5.922903 5.542269 2.511474 4.796438 16 H 4.608748 6.002751 4.925221 3.680443 5.546384 17 C 4.256527 4.641960 2.726295 4.627631 5.342119 18 H 4.918009 5.516622 3.646753 4.933552 5.997137 19 H 4.861646 4.770803 2.465961 5.558740 5.927306 11 12 13 14 15 11 O 0.000000 12 S 1.583173 0.000000 13 O 2.713395 1.443213 0.000000 14 C 1.640372 2.852331 3.923382 0.000000 15 H 2.129156 3.624842 4.685310 1.093951 0.000000 16 H 2.149973 3.051789 3.772935 1.094424 1.820117 17 C 2.728206 2.106962 2.783878 2.773435 3.856578 18 H 2.904316 2.549187 2.891244 2.693757 3.753035 19 H 3.656222 2.650177 2.973304 3.860369 4.940342 16 17 18 19 16 H 0.000000 17 C 2.690094 0.000000 18 H 2.182228 1.091484 0.000000 19 H 3.730252 1.088165 1.768918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228146 0.7116211 0.6015643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0046101622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410993233202E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=9.21D-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=6.62D-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 -0.002482859 0.002780049 0.000689657 2 6 0.002313784 0.001321960 0.003640132 3 6 -0.001085187 -0.001000205 -0.008422657 4 6 0.000778179 -0.003487026 -0.008749508 5 6 0.004269313 0.000080930 0.004269304 6 6 -0.000399999 -0.003078230 0.001983335 7 1 0.000141845 -0.000058773 0.000007158 8 1 -0.000034999 0.000051925 0.000073359 9 1 0.000256437 -0.000058543 0.000158238 10 1 0.000153863 0.000224010 0.000082778 11 8 -0.033269231 0.024320058 0.032037108 12 16 -0.026350587 -0.022229417 0.027088184 13 8 -0.000320479 0.004596978 0.003654732 14 6 0.035637298 -0.011969213 -0.031130125 15 1 0.001475690 -0.000597729 -0.001652104 16 1 -0.001434758 0.000710495 0.000502866 17 6 0.020469517 0.008961224 -0.023214596 18 1 -0.001073150 -0.001005382 0.000603136 19 1 0.000955324 0.000436890 -0.001620998 ------------------------------------------------------------------- Cartesian Forces: Max 0.035637298 RMS 0.012113401 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= -0.0010935392 Current lowest Hessian eigenvalue = 0.0002125378 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007741 at pt 29 Maximum DWI gradient std dev = 0.002571100 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.69282 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777668 -1.120869 -0.430579 2 6 0 -1.599570 -1.543123 0.161735 3 6 0 -0.649642 -0.595721 0.624705 4 6 0 -0.936641 0.780720 0.491855 5 6 0 -2.150388 1.196226 -0.105835 6 6 0 -3.059194 0.256161 -0.566382 7 1 0 -3.497444 -1.849398 -0.803544 8 1 0 -1.382044 -2.604885 0.261233 9 1 0 -2.354425 2.260199 -0.220341 10 1 0 -3.987597 0.567803 -1.040298 11 8 0 1.268367 1.266833 -0.401383 12 16 0 1.883553 -0.203363 -0.530861 13 8 0 3.205507 -0.632807 -0.136400 14 6 0 0.195916 1.705056 0.697764 15 1 0 0.028558 2.750932 0.415684 16 1 0 0.744506 1.618167 1.642919 17 6 0 0.702832 -0.994384 0.990687 18 1 0 1.130256 -0.526967 1.881288 19 1 0 0.896042 -2.065059 1.045257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384576 0.000000 3 C 2.432673 1.419252 0.000000 4 C 2.802910 2.438996 1.412306 0.000000 5 C 2.422368 2.806960 2.448877 1.415295 0.000000 6 C 1.412059 2.428596 2.819634 2.429046 1.386274 7 H 1.089925 2.151162 3.423680 3.892723 3.402526 8 H 2.151435 1.088373 2.169162 3.422556 3.895322 9 H 3.413935 3.896286 3.431715 2.169377 1.089395 10 H 2.165018 3.406401 3.907426 3.420697 2.154873 11 O 4.698124 4.054383 2.863691 2.428217 3.432232 12 S 4.751721 3.795628 2.811824 3.157192 4.290941 13 O 6.010252 4.899625 3.929736 4.421555 5.659673 14 C 4.254552 3.749902 2.452321 1.476306 2.531762 15 H 4.856121 4.599370 3.421072 2.195256 2.727069 16 H 4.920103 4.205039 2.807438 2.202843 3.408311 17 C 3.761632 2.507854 1.456729 2.467326 3.760584 18 H 4.579226 3.382511 2.179854 2.812940 4.204839 19 H 4.070102 2.698352 2.173696 3.429787 4.608875 6 7 8 9 10 6 C 0.000000 7 H 2.163720 0.000000 8 H 3.418093 2.485846 0.000000 9 H 2.152350 4.305276 4.984624 0.000000 10 H 1.087957 2.477734 4.306837 2.490739 0.000000 11 O 4.447074 5.708379 4.738559 3.760874 5.340601 12 S 4.964189 5.633730 4.130235 4.911824 5.943453 13 O 6.342052 6.845052 5.009274 6.268124 7.348418 14 C 3.780622 5.341253 4.610434 2.766829 4.670759 15 H 4.089323 5.923028 5.540617 2.514748 4.797442 16 H 4.604803 6.000277 4.925996 3.672508 5.540372 17 C 4.259245 4.646788 2.733592 4.626631 5.344666 18 H 4.914862 5.511148 3.640600 4.932357 5.993881 19 H 4.861001 4.771509 2.468963 5.556540 5.927178 11 12 13 14 15 11 O 0.000000 12 S 1.598967 0.000000 13 O 2.726052 1.444847 0.000000 14 C 1.596971 2.828374 3.901163 0.000000 15 H 2.099351 3.614528 4.674130 1.096100 0.000000 16 H 2.139401 3.056259 3.780130 1.096275 1.817098 17 C 2.714920 2.082047 2.768473 2.762199 3.848723 18 H 2.906438 2.547673 2.896366 2.693631 3.755843 19 H 3.651425 2.631585 2.963324 3.850285 4.933829 16 17 18 19 16 H 0.000000 17 C 2.693058 0.000000 18 H 2.192538 1.092859 0.000000 19 H 3.734477 1.089337 1.766220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327051 0.7136827 0.6023305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2763125950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472223121979E-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=8.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002271014 0.002372069 0.001022394 2 6 0.002024854 0.000945085 0.003365258 3 6 0.000232220 -0.001398579 -0.008669955 4 6 0.001861347 -0.002706588 -0.008953139 5 6 0.003917581 0.000147806 0.004043182 6 6 -0.000298424 -0.002557789 0.002255107 7 1 0.000116985 -0.000053663 0.000039582 8 1 -0.000067617 0.000023396 0.000099764 9 1 0.000234598 -0.000042863 0.000188430 10 1 0.000148263 0.000222242 0.000112811 11 8 -0.029047051 0.022826493 0.029055195 12 16 -0.026980835 -0.022264168 0.027337363 13 8 -0.000783716 0.005263502 0.003730186 14 6 0.031624202 -0.010848453 -0.028305207 15 1 0.001244690 -0.000492669 -0.001431936 16 1 -0.001266092 0.000661780 0.000242675 17 6 0.019188950 0.008427052 -0.022776195 18 1 -0.000894153 -0.000939677 0.000337516 19 1 0.001015213 0.000415025 -0.001693031 ------------------------------------------------------------------- Cartesian Forces: Max 0.031624202 RMS 0.011356182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007642 at pt 29 Maximum DWI gradient std dev = 0.002597748 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.96209 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778899 -1.119621 -0.429883 2 6 0 -1.598479 -1.542688 0.163572 3 6 0 -0.649166 -0.596576 0.619634 4 6 0 -0.935305 0.779311 0.486673 5 6 0 -2.148236 1.196323 -0.103598 6 6 0 -3.059331 0.254845 -0.565003 7 1 0 -3.496769 -1.849734 -0.803121 8 1 0 -1.382613 -2.604840 0.262035 9 1 0 -2.352924 2.259972 -0.218925 10 1 0 -3.986643 0.569301 -1.039390 11 8 0 1.257002 1.276217 -0.389716 12 16 0 1.877691 -0.208144 -0.524981 13 8 0 3.205057 -0.630380 -0.134770 14 6 0 0.212639 1.699336 0.682542 15 1 0 0.036170 2.747877 0.406744 16 1 0 0.736830 1.622443 1.644491 17 6 0 0.713430 -0.989777 0.977776 18 1 0 1.124973 -0.532978 1.883112 19 1 0 0.903090 -2.062355 1.033533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387288 0.000000 3 C 2.431219 1.415738 0.000000 4 C 2.800867 2.436364 1.411602 0.000000 5 C 2.422354 2.806385 2.446378 1.411921 0.000000 6 C 1.409275 2.428175 2.817300 2.427462 1.389018 7 H 1.089821 2.152274 3.421035 3.890571 3.403871 8 H 2.152729 1.088329 2.167705 3.420968 3.894703 9 H 3.412859 3.895602 3.430137 2.167918 1.089287 10 H 2.163932 3.407484 3.905174 3.418133 2.156062 11 O 4.693629 4.050447 2.856505 2.412713 3.418171 12 S 4.745910 3.786670 2.801077 3.148247 4.284645 13 O 6.011171 4.898496 3.927506 4.417693 5.656462 14 C 4.258322 3.749693 2.453137 1.484111 2.538655 15 H 4.856140 4.597842 3.420581 2.196680 2.727526 16 H 4.917550 4.202956 2.809869 2.201692 3.400147 17 C 3.767588 2.512679 1.462716 2.467627 3.759992 18 H 4.575402 3.375428 2.178988 2.813696 4.201356 19 H 4.072760 2.699024 2.174699 3.428384 4.606804 6 7 8 9 10 6 C 0.000000 7 H 2.162708 0.000000 8 H 3.416602 2.484834 0.000000 9 H 2.153907 4.305734 4.983896 0.000000 10 H 1.088041 2.479421 4.306954 2.490094 0.000000 11 O 4.438993 5.704456 4.738666 3.745465 5.330818 12 S 4.958845 5.626455 4.122272 4.907481 5.937967 13 O 6.341236 6.844559 5.010255 6.265171 7.346980 14 C 3.787969 5.344418 4.609510 2.776521 4.677178 15 H 4.091653 5.923129 5.539446 2.517396 4.797970 16 H 4.600329 5.997515 4.926778 3.664061 5.533852 17 C 4.261804 4.651548 2.741187 4.625526 5.346996 18 H 4.911448 5.505469 3.634348 4.931013 5.990380 19 H 4.860608 4.772554 2.472638 5.554528 5.927235 11 12 13 14 15 11 O 0.000000 12 S 1.614584 0.000000 13 O 2.737705 1.446529 0.000000 14 C 1.555462 2.805172 3.879451 0.000000 15 H 2.071367 3.605187 4.663443 1.098473 0.000000 16 H 2.128015 3.059284 3.785911 1.098196 1.813710 17 C 2.701895 2.055415 2.752296 2.751234 3.841200 18 H 2.907983 2.543818 2.899670 2.693872 3.758878 19 H 3.646499 2.610921 2.952039 3.840604 4.927752 16 17 18 19 16 H 0.000000 17 C 2.696062 0.000000 18 H 2.203051 1.094379 0.000000 19 H 3.738803 1.090643 1.763522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427856 0.7158741 0.6031211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5612104510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000012 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527390537691E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-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=4.76D-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=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001963343 0.001903279 0.001396540 2 6 0.001709648 0.000538593 0.002957164 3 6 0.001517110 -0.001597805 -0.008818638 4 6 0.002800978 -0.002082268 -0.008918345 5 6 0.003478219 0.000180052 0.003656235 6 6 -0.000174284 -0.001942967 0.002509629 7 1 0.000080924 -0.000042314 0.000085686 8 1 -0.000096489 -0.000004716 0.000134096 9 1 0.000204363 -0.000027187 0.000225156 10 1 0.000132295 0.000211210 0.000153901 11 8 -0.022776237 0.020145247 0.024198704 12 16 -0.026869632 -0.021715138 0.026680626 13 8 -0.001311332 0.005928687 0.003770685 14 6 0.025702146 -0.008748265 -0.023636452 15 1 0.000945599 -0.000350097 -0.001156376 16 1 -0.001054974 0.000582420 0.000042644 17 6 0.017334332 0.007513604 -0.021658797 18 1 -0.000686104 -0.000858693 0.000077620 19 1 0.001026782 0.000366356 -0.001700078 ------------------------------------------------------------------- Cartesian Forces: Max 0.026869632 RMS 0.010112642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002961297 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 3.23128 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780114 -1.118481 -0.428795 2 6 0 -1.597406 -1.542453 0.165415 3 6 0 -0.647765 -0.597661 0.613587 4 6 0 -0.933164 0.778027 0.480680 5 6 0 -2.146029 1.196447 -0.101280 6 6 0 -3.059403 0.253730 -0.563214 7 1 0 -3.496312 -1.850011 -0.802178 8 1 0 -1.383487 -2.605005 0.263287 9 1 0 -2.351432 2.259826 -0.216933 10 1 0 -3.985699 0.570936 -1.037935 11 8 0 1.247252 1.285652 -0.378852 12 16 0 1.870916 -0.213570 -0.518353 13 8 0 3.204251 -0.627184 -0.132828 14 6 0 0.227790 1.694327 0.668322 15 1 0 0.042514 2.745531 0.398626 16 1 0 0.729527 1.626769 1.644972 17 6 0 0.724470 -0.985106 0.963564 18 1 0 1.120480 -0.539382 1.883280 19 1 0 0.911241 -2.059667 1.019957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389833 0.000000 3 C 2.429964 1.412554 0.000000 4 C 2.799126 2.434181 1.411253 0.000000 5 C 2.422441 2.806009 2.444311 1.408827 0.000000 6 C 1.406782 2.427882 2.815267 2.426004 1.391528 7 H 1.089721 2.153294 3.418625 3.888707 3.405206 8 H 2.153902 1.088282 2.166432 3.419789 3.894280 9 H 3.411980 3.895134 3.428918 2.166535 1.089193 10 H 2.163011 3.408579 3.903198 3.415706 2.157075 11 O 4.690631 4.048022 2.850069 2.398060 3.405783 12 S 4.739088 3.776602 2.787932 3.137546 4.277609 13 O 6.011787 4.897200 3.923778 4.412393 5.652620 14 C 4.261811 3.749800 2.454140 1.490848 2.544639 15 H 4.856175 4.596796 3.420471 2.197670 2.727506 16 H 4.914721 4.200913 2.812255 2.200109 3.391665 17 C 3.773401 2.517695 1.468205 2.467705 3.759366 18 H 4.571179 3.368103 2.177661 2.814304 4.197816 19 H 4.075636 2.700197 2.175568 3.427121 4.605036 6 7 8 9 10 6 C 0.000000 7 H 2.161879 0.000000 8 H 3.415284 2.483799 0.000000 9 H 2.155355 4.306277 4.983383 0.000000 10 H 1.088119 2.481142 4.307120 2.489422 0.000000 11 O 4.432396 5.702016 4.740289 3.731724 5.322498 12 S 4.952618 5.618330 4.113522 4.902730 5.931724 13 O 6.339921 6.844040 5.011589 6.261590 7.345072 14 C 3.794422 5.347302 4.609178 2.784933 4.682607 15 H 4.093421 5.923194 5.538956 2.519087 4.797819 16 H 4.595357 5.994519 4.927656 3.655100 5.526855 17 C 4.264207 4.656276 2.749172 4.624319 5.349108 18 H 4.907727 5.499473 3.627814 4.929567 5.986599 19 H 4.860479 4.773956 2.477039 5.552743 5.927480 11 12 13 14 15 11 O 0.000000 12 S 1.629749 0.000000 13 O 2.747601 1.448271 0.000000 14 C 1.517528 2.783546 3.858830 0.000000 15 H 2.046243 3.597246 4.653410 1.100951 0.000000 16 H 2.116663 3.060979 3.790137 1.100067 1.810246 17 C 2.689186 2.026249 2.734867 2.741025 3.834302 18 H 2.909305 2.537154 2.900776 2.694898 3.762560 19 H 3.641528 2.587557 2.939186 3.831869 4.922465 16 17 18 19 16 H 0.000000 17 C 2.699303 0.000000 18 H 2.214011 1.096071 0.000000 19 H 3.743458 1.092129 1.760788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530612 0.7182423 0.6039460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8567585318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574201762848E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-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 -0.001585732 0.001416686 0.001797863 2 6 0.001412699 0.000139454 0.002426588 3 6 0.002645003 -0.001609139 -0.008869382 4 6 0.003472876 -0.001632487 -0.008612830 5 6 0.002968639 0.000172129 0.003120886 6 6 -0.000047153 -0.001299899 0.002726761 7 1 0.000033825 -0.000025328 0.000148176 8 1 -0.000117177 -0.000029634 0.000173703 9 1 0.000166127 -0.000012872 0.000266580 10 1 0.000103918 0.000189573 0.000206269 11 8 -0.014958766 0.016545276 0.017896995 12 16 -0.025860204 -0.020596655 0.024899341 13 8 -0.001850014 0.006556416 0.003808358 14 6 0.018405577 -0.005817488 -0.017526715 15 1 0.000605707 -0.000185051 -0.000845387 16 1 -0.000828037 0.000484622 -0.000069150 17 6 0.014931228 0.006193944 -0.019774008 18 1 -0.000472389 -0.000775091 -0.000146770 19 1 0.000973872 0.000285545 -0.001627278 ------------------------------------------------------------------- Cartesian Forces: Max 0.025860204 RMS 0.008533868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006462 at pt 29 Maximum DWI gradient std dev = 0.003690051 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 = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 3.50026 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781295 -1.117463 -0.427084 2 6 0 -1.596296 -1.542485 0.167215 3 6 0 -0.645159 -0.598963 0.606030 4 6 0 -0.930049 0.776752 0.473571 5 6 0 -2.143731 1.196579 -0.098897 6 6 0 -3.059396 0.252869 -0.560813 7 1 0 -3.496274 -1.850164 -0.800258 8 1 0 -1.384727 -2.605439 0.265258 9 1 0 -2.349993 2.259775 -0.214016 10 1 0 -3.984881 0.572701 -1.035523 11 8 0 1.240281 1.294989 -0.369497 12 16 0 1.862922 -0.219907 -0.510843 13 8 0 3.202915 -0.622804 -0.130361 14 6 0 0.240307 1.690757 0.656042 15 1 0 0.046983 2.744293 0.391669 16 1 0 0.722575 1.631180 1.644767 17 6 0 0.736009 -0.980572 0.947746 18 1 0 1.116941 -0.546575 1.881564 19 1 0 0.920494 -2.057268 1.004165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392142 0.000000 3 C 2.428837 1.409771 0.000000 4 C 2.797560 2.432405 1.411133 0.000000 5 C 2.422598 2.805881 2.442664 1.406057 0.000000 6 C 1.404647 2.427753 2.813483 2.424567 1.393699 7 H 1.089635 2.154203 3.416432 3.887008 3.406453 8 H 2.154951 1.088230 2.165418 3.418967 3.894102 9 H 3.411328 3.894942 3.428019 2.165265 1.089120 10 H 2.162284 3.409682 3.901441 3.413356 2.157852 11 O 4.690023 4.047898 2.844923 2.385302 3.396240 12 S 4.730896 3.764991 2.771562 3.124594 4.269590 13 O 6.011947 4.895588 3.917973 4.405097 5.647810 14 C 4.264896 3.750454 2.455476 1.496140 2.549074 15 H 4.856200 4.596434 3.420872 2.198299 2.726775 16 H 4.911692 4.199104 2.814819 2.198390 3.383039 17 C 3.778932 2.522819 1.473098 2.467545 3.758769 18 H 4.566400 3.360428 2.175942 2.814925 4.194376 19 H 4.078597 2.701799 2.176335 3.426034 4.603666 6 7 8 9 10 6 C 0.000000 7 H 2.161236 0.000000 8 H 3.414210 2.482820 0.000000 9 H 2.156663 4.306883 4.983146 0.000000 10 H 1.088193 2.482813 4.307366 2.488765 0.000000 11 O 4.428300 5.701973 4.744146 3.720894 5.316729 12 S 4.945223 5.609142 4.103696 4.897507 5.924552 13 O 6.337873 6.843560 5.013364 6.257079 7.342545 14 C 3.799513 5.349856 4.609853 2.791135 4.686540 15 H 4.094388 5.923208 5.539441 2.519346 4.796730 16 H 4.589950 5.991377 4.928764 3.645666 5.519464 17 C 4.266407 4.660893 2.757445 4.623088 5.350964 18 H 4.903683 5.493019 3.620733 4.928152 5.982538 19 H 4.860599 4.775634 2.482040 5.551298 5.927881 11 12 13 14 15 11 O 0.000000 12 S 1.643949 0.000000 13 O 2.754459 1.450060 0.000000 14 C 1.486039 2.764984 3.840317 0.000000 15 H 2.025788 3.591468 4.644325 1.103270 0.000000 16 H 2.106728 3.061628 3.792573 1.101684 1.807124 17 C 2.677237 1.993997 2.715868 2.732546 3.828654 18 H 2.910987 2.527213 2.899128 2.697414 3.767546 19 H 3.636872 2.561116 2.924771 3.825119 4.918654 16 17 18 19 16 H 0.000000 17 C 2.703196 0.000000 18 H 2.225807 1.097943 0.000000 19 H 3.748893 1.093843 1.758014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633233 0.7208232 0.6048034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1529606792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611630826155E-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=6.64D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-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 -0.001182181 0.000958294 0.002196643 2 6 0.001179504 -0.000208779 0.001784118 3 6 0.003454635 -0.001463956 -0.008773520 4 6 0.003786561 -0.001317176 -0.008002356 5 6 0.002411856 0.000127649 0.002462659 6 6 0.000049051 -0.000714657 0.002875784 7 1 -0.000023129 -0.000005276 0.000228804 8 1 -0.000124308 -0.000048138 0.000211002 9 1 0.000120835 -0.000001574 0.000306050 10 1 0.000061007 0.000155982 0.000268276 11 8 -0.006815344 0.012593992 0.011282617 12 16 -0.023754534 -0.018842735 0.021725349 13 8 -0.002319078 0.007088684 0.003872795 14 6 0.010947365 -0.002582177 -0.011060139 15 1 0.000278156 -0.000028684 -0.000539087 16 1 -0.000614049 0.000385041 -0.000091869 17 6 0.011986958 0.004436226 -0.016987714 18 1 -0.000283192 -0.000700615 -0.000300350 19 1 0.000839888 0.000167897 -0.001459062 ------------------------------------------------------------------- Cartesian Forces: Max 0.023754534 RMS 0.006886856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004926 at pt 33 Maximum DWI gradient std dev = 0.004422898 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 = 0.26853 NET REACTION COORDINATE UP TO THIS POINT = 3.76879 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782406 -1.116613 -0.424454 2 6 0 -1.595069 -1.542864 0.168785 3 6 0 -0.641143 -0.600430 0.596477 4 6 0 -0.925867 0.775420 0.465192 5 6 0 -2.141372 1.196690 -0.096576 6 6 0 -3.059323 0.252318 -0.557588 7 1 0 -3.497015 -1.850105 -0.796600 8 1 0 -1.386311 -2.606193 0.268204 9 1 0 -2.348750 2.259828 -0.209808 10 1 0 -3.984476 0.574472 -1.031538 11 8 0 1.237515 1.303945 -0.362407 12 16 0 1.853670 -0.227253 -0.502730 13 8 0 3.200867 -0.616748 -0.127089 14 6 0 0.249004 1.689465 0.646753 15 1 0 0.048946 2.744569 0.386291 16 1 0 0.716003 1.635705 1.644366 17 6 0 0.747475 -0.976857 0.930814 18 1 0 1.114453 -0.555032 1.878008 19 1 0 0.930135 -2.055852 0.986551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394057 0.000000 3 C 2.427705 1.407507 0.000000 4 C 2.796068 2.431075 1.411122 0.000000 5 C 2.422767 2.806069 2.441445 1.403747 0.000000 6 C 1.402989 2.427826 2.811875 2.423087 1.395352 7 H 1.089573 2.154940 3.414433 3.885396 3.407457 8 H 2.155854 1.088178 2.164745 3.418496 3.894239 9 H 3.410936 3.895104 3.427404 2.164184 1.089077 10 H 2.161780 3.410742 3.899834 3.411110 2.158319 11 O 4.692837 4.050928 2.841735 2.375811 3.391025 12 S 4.721260 3.751742 2.751656 3.109349 4.260626 13 O 6.011476 4.893489 3.909585 4.395322 5.641720 14 C 4.267436 3.751934 2.457339 1.499588 2.551326 15 H 4.856191 4.596975 3.421903 2.198644 2.725176 16 H 4.908578 4.197820 2.817839 2.196880 3.374642 17 C 3.783694 2.527560 1.477071 2.467255 3.758360 18 H 4.560945 3.352426 2.174052 2.815858 4.191410 19 H 4.081185 2.703433 2.176999 3.425297 4.602863 6 7 8 9 10 6 C 0.000000 7 H 2.160759 0.000000 8 H 3.413500 2.482045 0.000000 9 H 2.157768 4.307481 4.983267 0.000000 10 H 1.088264 2.484228 4.307716 2.488225 0.000000 11 O 4.427961 5.705465 4.750927 3.714606 5.314985 12 S 4.936649 5.599093 4.092820 4.892005 5.916617 13 O 6.334871 6.843321 5.015611 6.251382 7.339359 14 C 3.802744 5.352054 4.611967 2.794161 4.688521 15 H 4.094333 5.923184 5.541170 2.517788 4.794586 16 H 4.584262 5.988214 4.930238 3.635960 5.511913 17 C 4.268246 4.664999 2.765290 4.622094 5.352458 18 H 4.899424 5.486017 3.612832 4.927088 5.978321 19 H 4.860843 4.777198 2.486931 5.550447 5.928296 11 12 13 14 15 11 O 0.000000 12 S 1.656473 0.000000 13 O 2.756662 1.451810 0.000000 14 C 1.464303 2.751377 3.825042 0.000000 15 H 2.012124 3.588748 4.636444 1.105037 0.000000 16 H 2.099803 3.061848 3.792907 1.102819 1.804798 17 C 2.667323 1.959750 2.695918 2.727350 3.825370 18 H 2.913829 2.514318 2.894365 2.702363 3.774638 19 H 3.633511 2.532716 2.909886 3.821885 4.917402 16 17 18 19 16 H 0.000000 17 C 2.708436 0.000000 18 H 2.238902 1.099903 0.000000 19 H 3.755817 1.095765 1.755314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729176 0.7235780 0.6056583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4276231695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640502087762E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 -0.000839007 0.000578593 0.002528101 2 6 0.001039068 -0.000455250 0.001068787 3 6 0.003741957 -0.001219461 -0.008412766 4 6 0.003728437 -0.001052144 -0.007126125 5 6 0.001873079 0.000066903 0.001758676 6 6 0.000067187 -0.000294728 0.002926174 7 1 -0.000084526 0.000012038 0.000321487 8 1 -0.000113142 -0.000056775 0.000229652 9 1 0.000073618 0.000004309 0.000328308 10 1 0.000005421 0.000112476 0.000333155 11 8 -0.000303586 0.009149105 0.006170280 12 16 -0.020497641 -0.016385381 0.017125764 13 8 -0.002607964 0.007445473 0.003968635 14 6 0.005198442 0.000015850 -0.005982919 15 1 0.000041419 0.000077689 -0.000304724 16 1 -0.000442485 0.000304012 -0.000063688 17 6 0.008651601 0.002319097 -0.013325620 18 1 -0.000156315 -0.000642810 -0.000346058 19 1 0.000624436 0.000021004 -0.001197118 ------------------------------------------------------------------- Cartesian Forces: Max 0.020497641 RMS 0.005433434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002998 at pt 33 Maximum DWI gradient std dev = 0.004154844 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 = 0.26812 NET REACTION COORDINATE UP TO THIS POINT = 4.03692 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783471 -1.115982 -0.420673 2 6 0 -1.593643 -1.543628 0.169783 3 6 0 -0.635959 -0.601961 0.584912 4 6 0 -0.920734 0.774084 0.455687 5 6 0 -2.139020 1.196757 -0.094543 6 6 0 -3.059284 0.252044 -0.553408 7 1 0 -3.498995 -1.849808 -0.790315 8 1 0 -1.388023 -2.607249 0.272025 9 1 0 -2.347891 2.259957 -0.204272 10 1 0 -3.984934 0.576000 -1.025318 11 8 0 1.239469 1.312369 -0.357396 12 16 0 1.843669 -0.235281 -0.494952 13 8 0 3.198053 -0.608640 -0.122749 14 6 0 0.253971 1.690602 0.640366 15 1 0 0.048597 2.746325 0.382252 16 1 0 0.709764 1.640438 1.644040 17 6 0 0.757516 -0.975147 0.914496 18 1 0 1.112602 -0.565196 1.873485 19 1 0 0.938461 -2.056494 0.968745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395425 0.000000 3 C 2.426361 1.405783 0.000000 4 C 2.794664 2.430296 1.411133 0.000000 5 C 2.422899 2.806602 2.440541 1.402008 0.000000 6 C 1.401851 2.428075 2.810267 2.421610 1.396397 7 H 1.089546 2.155436 3.412528 3.883911 3.408107 8 H 2.156614 1.088129 2.164412 3.418407 3.894719 9 H 3.410795 3.895647 3.426966 2.163363 1.089064 10 H 2.161461 3.411651 3.898213 3.409096 2.158490 11 O 4.699461 4.057235 2.840745 2.370091 3.390670 12 S 4.710794 3.737480 2.729307 3.092646 4.251220 13 O 6.010389 4.890820 3.898778 4.383026 5.634235 14 C 4.269517 3.754380 2.459857 1.501347 2.551545 15 H 4.856203 4.598455 3.423552 2.198802 2.722895 16 H 4.905464 4.197307 2.821538 2.195740 3.366763 17 C 3.786965 2.530952 1.479752 2.467152 3.758357 18 H 4.554768 3.344203 2.172381 2.817495 4.189351 19 H 4.082624 2.704241 2.177565 3.425202 4.602729 6 7 8 9 10 6 C 0.000000 7 H 2.160383 0.000000 8 H 3.413211 2.481630 0.000000 9 H 2.158631 4.307976 4.983764 0.000000 10 H 1.088336 2.485138 4.308146 2.487918 0.000000 11 O 4.431928 5.713128 4.760598 3.713559 5.318152 12 S 4.927459 5.589097 4.081461 4.886705 5.908645 13 O 6.330916 6.843727 5.018204 6.244436 7.335755 14 C 3.804235 5.354074 4.615555 2.794148 4.688833 15 H 4.093387 5.923239 5.544077 2.514700 4.791757 16 H 4.578442 5.985111 4.932138 3.626198 5.504424 17 C 4.269508 4.667901 2.771257 4.621806 5.353482 18 H 4.895133 5.478402 3.603857 4.926822 5.974133 19 H 4.860891 4.777869 2.490236 5.550480 5.928417 11 12 13 14 15 11 O 0.000000 12 S 1.667094 0.000000 13 O 2.753432 1.453371 0.000000 14 C 1.452513 2.743194 3.812673 0.000000 15 H 2.005364 3.589115 4.629243 1.106052 0.000000 16 H 2.096178 3.062572 3.790973 1.103460 1.803396 17 C 2.661337 1.927090 2.677017 2.726706 3.825598 18 H 2.918592 2.500560 2.887203 2.710435 3.784449 19 H 3.632974 2.505719 2.897136 3.823231 4.919645 16 17 18 19 16 H 0.000000 17 C 2.715842 0.000000 18 H 2.253829 1.101728 0.000000 19 H 3.765054 1.097723 1.752955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809889 0.7263704 0.6064445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6574795660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662744783372E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-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 -0.000663249 0.000301312 0.002708038 2 6 0.000948191 -0.000575608 0.000362471 3 6 0.003414047 -0.000958504 -0.007646823 4 6 0.003402411 -0.000778949 -0.006150612 5 6 0.001444846 0.000017657 0.001122008 6 6 -0.000019852 -0.000093754 0.002885230 7 1 -0.000140077 0.000020982 0.000405510 8 1 -0.000085221 -0.000054978 0.000210125 9 1 0.000035745 0.000003233 0.000314914 10 1 -0.000052344 0.000068533 0.000389742 11 8 0.003389647 0.006703598 0.003572375 12 16 -0.016462548 -0.013364926 0.011757456 13 8 -0.002638813 0.007572036 0.004038943 14 6 0.002198743 0.001309717 -0.003284467 15 1 -0.000059433 0.000117851 -0.000192159 16 1 -0.000328044 0.000251122 -0.000039742 17 6 0.005359828 0.000179990 -0.009281064 18 1 -0.000111954 -0.000597565 -0.000285659 19 1 0.000368078 -0.000121745 -0.000886286 ------------------------------------------------------------------- Cartesian Forces: Max 0.016462548 RMS 0.004217742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001738 at pt 33 Maximum DWI gradient std dev = 0.003463633 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 = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.30515 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784727 -1.115598 -0.415659 2 6 0 -1.592025 -1.544744 0.169843 3 6 0 -0.630325 -0.603499 0.571873 4 6 0 -0.914856 0.772860 0.445212 5 6 0 -2.136650 1.196774 -0.092990 6 6 0 -3.059486 0.251901 -0.548151 7 1 0 -3.502655 -1.849356 -0.780758 8 1 0 -1.389525 -2.608535 0.276004 9 1 0 -2.347422 2.260084 -0.197934 10 1 0 -3.986711 0.577121 -1.016253 11 8 0 1.245444 1.320390 -0.353173 12 16 0 1.833667 -0.243432 -0.488600 13 8 0 3.194587 -0.598194 -0.117135 14 6 0 0.256877 1.693334 0.635386 15 1 0 0.047194 2.748967 0.378262 16 1 0 0.703593 1.645583 1.643655 17 6 0 0.764803 -0.976517 0.900711 18 1 0 1.110363 -0.577414 1.869387 19 1 0 0.943687 -2.060077 0.952587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396251 0.000000 3 C 2.424646 1.404434 0.000000 4 C 2.793526 2.430160 1.411158 0.000000 5 C 2.423052 2.807423 2.439681 1.400766 0.000000 6 C 1.401106 2.428352 2.808377 2.420249 1.396991 7 H 1.089550 2.155676 3.410579 3.882747 3.408505 8 H 2.157278 1.088084 2.164276 3.418739 3.895476 9 H 3.410846 3.896486 3.426534 2.162803 1.089067 10 H 2.161198 3.412281 3.896323 3.407416 2.158497 11 O 4.709588 4.066173 2.841755 2.367299 3.394339 12 S 4.700591 3.723214 2.706568 3.075587 4.241948 13 O 6.009078 4.887736 3.886478 4.368472 5.625352 14 C 4.271551 3.757701 2.463048 1.502131 2.550701 15 H 4.856434 4.600699 3.425718 2.198868 2.720397 16 H 4.902374 4.197639 2.826026 2.194832 3.359218 17 C 3.788316 2.532131 1.481101 2.467601 3.758865 18 H 4.547834 3.335727 2.171225 2.820111 4.188288 19 H 4.082304 2.703348 2.178090 3.425952 4.603128 6 7 8 9 10 6 C 0.000000 7 H 2.160043 0.000000 8 H 3.413223 2.481616 0.000000 9 H 2.159280 4.308335 4.984540 0.000000 10 H 1.088409 2.485470 4.308562 2.487826 0.000000 11 O 4.439832 5.724908 4.772356 3.716963 5.326121 12 S 4.918521 5.580384 4.070295 4.881966 5.901570 13 O 6.326284 6.845353 5.020967 6.236196 7.332177 14 C 3.804833 5.356324 4.620160 2.792490 4.688484 15 H 4.092071 5.923625 5.547743 2.511015 4.788943 16 H 4.572431 5.982048 4.934484 3.616318 5.496878 17 C 4.270058 4.669089 2.773964 4.622613 5.354010 18 H 4.890796 5.470013 3.593572 4.927625 5.969927 19 H 4.860334 4.776908 2.490472 5.551476 5.927897 11 12 13 14 15 11 O 0.000000 12 S 1.676271 0.000000 13 O 2.745147 1.454628 0.000000 14 C 1.446929 2.738737 3.800991 0.000000 15 H 2.002906 3.591293 4.621145 1.106544 0.000000 16 H 2.094439 3.064630 3.786815 1.103830 1.802646 17 C 2.660643 1.900018 2.661388 2.730658 3.829771 18 H 2.925693 2.488938 2.879356 2.721671 3.797182 19 H 3.636430 2.483804 2.889283 3.828893 4.925490 16 17 18 19 16 H 0.000000 17 C 2.726008 0.000000 18 H 2.271152 1.103189 0.000000 19 H 3.777186 1.099451 1.751169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871869 0.7290406 0.6070969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8345659237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680026683463E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-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 -0.000700251 0.000107827 0.002694127 2 6 0.000795359 -0.000595839 -0.000243449 3 6 0.002640872 -0.000755966 -0.006454748 4 6 0.002947538 -0.000530656 -0.005231646 5 6 0.001155145 -0.000015338 0.000602196 6 6 -0.000194688 -0.000045904 0.002799613 7 1 -0.000181037 0.000023142 0.000454366 8 1 -0.000051255 -0.000047666 0.000147131 9 1 0.000017735 -0.000002540 0.000259499 10 1 -0.000099357 0.000036578 0.000429548 11 8 0.004899799 0.004974923 0.002730054 12 16 -0.012334609 -0.010198524 0.006806031 13 8 -0.002425426 0.007464813 0.003986980 14 6 0.001183370 0.001513511 -0.002292909 15 1 -0.000057953 0.000108821 -0.000178187 16 1 -0.000258132 0.000214324 -0.000038430 17 6 0.002648215 -0.001484395 -0.005690952 18 1 -0.000123395 -0.000548634 -0.000181127 19 1 0.000138070 -0.000218477 -0.000598098 ------------------------------------------------------------------- Cartesian Forces: Max 0.012334609 RMS 0.003223095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001003 at pt 33 Maximum DWI gradient std dev = 0.003492987 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.57343 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786621 -1.115472 -0.409552 2 6 0 -1.590476 -1.546139 0.168716 3 6 0 -0.625178 -0.605087 0.558469 4 6 0 -0.908522 0.771785 0.433975 5 6 0 -2.134201 1.196727 -0.092109 6 6 0 -3.060221 0.251762 -0.541711 7 1 0 -3.508291 -1.848839 -0.768058 8 1 0 -1.390584 -2.609982 0.278867 9 1 0 -2.347027 2.260125 -0.191935 10 1 0 -3.990118 0.577927 -1.004000 11 8 0 1.254544 1.327858 -0.348629 12 16 0 1.824418 -0.251103 -0.484329 13 8 0 3.190773 -0.585357 -0.110267 14 6 0 0.259318 1.696529 0.630442 15 1 0 0.046154 2.751672 0.372916 16 1 0 0.697303 1.651098 1.642956 17 6 0 0.768719 -0.981176 0.890436 18 1 0 1.106926 -0.591445 1.866594 19 1 0 0.944989 -2.066605 0.939134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396649 0.000000 3 C 2.422683 1.403313 0.000000 4 C 2.792944 2.430679 1.411226 0.000000 5 C 2.423363 2.808377 2.438633 1.399867 0.000000 6 C 1.400590 2.428437 2.806069 2.419131 1.397360 7 H 1.089569 2.155733 3.408655 3.882184 3.408886 8 H 2.157868 1.088049 2.164169 3.419472 3.896359 9 H 3.411050 3.897447 3.425976 2.162456 1.089072 10 H 2.160874 3.412506 3.894053 3.406110 2.158445 11 O 4.722773 4.076965 2.844725 2.366546 3.400969 12 S 4.691951 3.710133 2.685750 3.059173 4.233286 13 O 6.008313 4.884801 3.874156 4.352270 5.615291 14 C 4.273953 3.761625 2.466769 1.502531 2.549669 15 H 4.857126 4.603416 3.428257 2.198883 2.718097 16 H 4.899432 4.198767 2.831156 2.193970 3.351764 17 C 3.787935 2.530982 1.481417 2.468678 3.759734 18 H 4.540391 3.327193 2.170613 2.823619 4.187957 19 H 4.080259 2.700558 2.178615 3.427411 4.603716 6 7 8 9 10 6 C 0.000000 7 H 2.159751 0.000000 8 H 3.413299 2.481948 0.000000 9 H 2.159749 4.308601 4.985417 0.000000 10 H 1.088486 2.485362 4.308838 2.487767 0.000000 11 O 4.451119 5.740376 4.785085 3.723572 5.338387 12 S 4.910791 5.574141 4.059928 4.877778 5.896284 13 O 6.321538 6.848834 5.023880 6.226610 7.329200 14 C 3.805343 5.359133 4.625128 2.790516 4.688323 15 H 4.090924 5.924576 5.551611 2.507587 4.786705 16 H 4.566169 5.979095 4.937288 3.606340 5.489079 17 C 4.269891 4.668646 2.773016 4.624440 5.354085 18 H 4.886312 5.461013 3.582308 4.929381 5.965534 19 H 4.858954 4.774267 2.487190 5.553133 5.926601 11 12 13 14 15 11 O 0.000000 12 S 1.684129 0.000000 13 O 2.732434 1.455532 0.000000 14 C 1.443944 2.735968 3.788019 0.000000 15 H 2.002018 3.593570 4.610624 1.106836 0.000000 16 H 2.093182 3.068240 3.780597 1.104119 1.802293 17 C 2.665136 1.880820 2.650363 2.738100 3.837197 18 H 2.934745 2.481424 2.872357 2.735203 3.812183 19 H 3.643698 2.468944 2.887712 3.837526 4.933994 16 17 18 19 16 H 0.000000 17 C 2.738660 0.000000 18 H 2.290591 1.104155 0.000000 19 H 3.791837 1.100726 1.750001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918367 0.7313872 0.6075443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9599108601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693673919664E-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=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-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 -0.000895472 -0.000013946 0.002517394 2 6 0.000516447 -0.000559854 -0.000666347 3 6 0.001752888 -0.000645851 -0.005052469 4 6 0.002452233 -0.000379749 -0.004410413 5 6 0.000961185 -0.000049249 0.000186514 6 6 -0.000419124 -0.000039861 0.002699136 7 1 -0.000203750 0.000025055 0.000454675 8 1 -0.000026407 -0.000041963 0.000059841 9 1 0.000021268 -0.000007940 0.000174359 10 1 -0.000129087 0.000022689 0.000449076 11 8 0.005298862 0.003583226 0.002500467 12 16 -0.008747511 -0.007413040 0.003282671 13 8 -0.002036449 0.007134985 0.003762690 14 6 0.000967157 0.001191118 -0.001981638 15 1 -0.000017654 0.000074970 -0.000199561 16 1 -0.000212080 0.000177588 -0.000048295 17 6 0.000871223 -0.002326889 -0.003240378 18 1 -0.000140124 -0.000481219 -0.000098516 19 1 -0.000013607 -0.000250070 -0.000389206 ------------------------------------------------------------------- Cartesian Forces: Max 0.008747511 RMS 0.002491753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003273100 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 = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 4.84174 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789595 -1.115551 -0.402698 2 6 0 -1.589482 -1.547710 0.166459 3 6 0 -0.621227 -0.606846 0.545911 4 6 0 -0.902153 0.770731 0.422408 5 6 0 -2.131676 1.196570 -0.092074 6 6 0 -3.061786 0.251639 -0.534125 7 1 0 -3.515869 -1.848230 -0.753267 8 1 0 -1.391340 -2.611561 0.279461 9 1 0 -2.346159 2.260033 -0.187640 10 1 0 -3.995212 0.578752 -0.988761 11 8 0 1.265915 1.334309 -0.343454 12 16 0 1.816502 -0.257876 -0.481993 13 8 0 3.187082 -0.570542 -0.102473 14 6 0 0.261990 1.699277 0.624990 15 1 0 0.046236 2.753723 0.365677 16 1 0 0.690933 1.656545 1.641797 17 6 0 0.769731 -0.988143 0.883123 18 1 0 1.102385 -0.606239 1.864872 19 1 0 0.943023 -2.075009 0.928168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396772 0.000000 3 C 2.420838 1.402401 0.000000 4 C 2.793080 2.431687 1.411343 0.000000 5 C 2.423890 2.809250 2.437373 1.399199 0.000000 6 C 1.400203 2.428200 2.803534 2.418352 1.397644 7 H 1.089583 2.155731 3.407030 3.882355 3.409395 8 H 2.158356 1.088029 2.164013 3.420473 3.897177 9 H 3.411371 3.898314 3.425271 2.162252 1.089078 10 H 2.160473 3.412317 3.891610 3.405182 2.158359 11 O 4.738404 4.088929 2.849623 2.367421 3.409660 12 S 4.685938 3.699309 2.668499 3.044184 4.225583 13 O 6.008979 4.882903 3.863280 4.335476 5.604638 14 C 4.276865 3.765784 2.470735 1.502820 2.548829 15 H 4.858355 4.606255 3.430949 2.198845 2.716167 16 H 4.896789 4.200496 2.836488 2.193057 3.344399 17 C 3.786603 2.528360 1.481169 2.470038 3.760603 18 H 4.533076 3.319205 2.170368 2.827529 4.187948 19 H 4.077279 2.696633 2.179106 3.429097 4.604117 6 7 8 9 10 6 C 0.000000 7 H 2.159552 0.000000 8 H 3.413243 2.482503 0.000000 9 H 2.160051 4.308826 4.986210 0.000000 10 H 1.088568 2.485049 4.308901 2.487544 0.000000 11 O 4.465145 5.758642 4.797803 3.732066 5.354133 12 S 4.905101 5.571085 4.050913 4.873833 5.893452 13 O 6.317488 6.854602 5.027283 6.215799 7.327463 14 C 3.806139 5.362520 4.629927 2.788773 4.688660 15 H 4.090216 5.926095 5.555207 2.504684 4.785217 16 H 4.559747 5.976367 4.940501 3.596520 5.481005 17 C 4.269212 4.667321 2.769498 4.626656 5.353857 18 H 4.881748 5.452106 3.571206 4.931610 5.960949 19 H 4.856963 4.770783 2.481524 5.554848 5.924798 11 12 13 14 15 11 O 0.000000 12 S 1.690382 0.000000 13 O 2.716139 1.456120 0.000000 14 C 1.441857 2.733563 3.773254 0.000000 15 H 2.001304 3.594734 4.597261 1.107090 0.000000 16 H 2.091808 3.072849 3.772685 1.104406 1.802197 17 C 2.672914 1.868839 2.643743 2.747119 3.846135 18 H 2.944346 2.477720 2.866650 2.749359 3.827842 19 H 3.653044 2.460385 2.891616 3.847202 4.943407 16 17 18 19 16 H 0.000000 17 C 2.752484 0.000000 18 H 2.310681 1.104691 0.000000 19 H 3.807534 1.101516 1.749313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958696 0.7332092 0.6077208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0411251387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000133 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704786012233E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-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 -0.001132335 -0.000058476 0.002265857 2 6 0.000163165 -0.000499898 -0.000871445 3 6 0.001015568 -0.000610274 -0.003783864 4 6 0.001967463 -0.000340532 -0.003680441 5 6 0.000808001 -0.000091036 -0.000132086 6 6 -0.000647743 -0.000008458 0.002575208 7 1 -0.000210795 0.000029383 0.000418260 8 1 -0.000019874 -0.000039904 -0.000018854 9 1 0.000037074 -0.000009652 0.000084225 10 1 -0.000142637 0.000023206 0.000448095 11 8 0.005153021 0.002444000 0.002322805 12 16 -0.005940705 -0.005306753 0.001355043 13 8 -0.001553510 0.006609198 0.003410598 14 6 0.000907391 0.000748371 -0.001822289 15 1 0.000018186 0.000036792 -0.000212644 16 1 -0.000178070 0.000137753 -0.000059177 17 6 -0.000025264 -0.002430850 -0.001971107 18 1 -0.000137483 -0.000399795 -0.000059513 19 1 -0.000081453 -0.000233075 -0.000268671 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609198 RMS 0.001985681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003180795 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 = 0.26862 NET REACTION COORDINATE UP TO THIS POINT = 5.11036 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793906 -1.115676 -0.395350 2 6 0 -1.589468 -1.549369 0.163400 3 6 0 -0.618638 -0.608909 0.534646 4 6 0 -0.896112 0.769480 0.410881 5 6 0 -2.129144 1.196263 -0.092938 6 6 0 -3.064391 0.251660 -0.525527 7 1 0 -3.525183 -1.847391 -0.737437 8 1 0 -1.392309 -2.613280 0.277541 9 1 0 -2.344390 2.259822 -0.185858 10 1 0 -4.001874 0.579968 -0.971054 11 8 0 1.278708 1.339461 -0.337804 12 16 0 1.810189 -0.263698 -0.480912 13 8 0 3.183973 -0.554350 -0.094106 14 6 0 0.264927 1.701125 0.618993 15 1 0 0.047409 2.754764 0.356826 16 1 0 0.684523 1.661463 1.640144 17 6 0 0.768907 -0.996078 0.877331 18 1 0 1.097272 -0.620774 1.863390 19 1 0 0.939213 -2.084022 0.918579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.419400 1.401713 0.000000 4 C 2.793822 2.432910 1.411477 0.000000 5 C 2.424546 2.809885 2.436009 1.398694 0.000000 6 C 1.399899 2.427699 2.801117 2.417939 1.397890 7 H 1.089585 2.155763 3.405882 3.883125 3.410005 8 H 2.158720 1.088029 2.163833 3.421557 3.897794 9 H 3.411736 3.898952 3.424466 2.162111 1.089093 10 H 2.160054 3.411857 3.889325 3.404617 2.158246 11 O 4.755753 4.101582 2.856087 2.369652 3.419637 12 S 4.683042 3.691308 2.655133 3.030977 4.219047 13 O 6.011728 4.882838 3.854628 4.319101 5.594092 14 C 4.280154 3.769888 2.474684 1.503092 2.548197 15 H 4.859953 4.608941 3.433589 2.198751 2.714516 16 H 4.894405 4.202529 2.841645 2.192060 3.337170 17 C 3.785189 2.525423 1.480748 2.471247 3.761181 18 H 4.526378 3.312223 2.170264 2.831284 4.187911 19 H 4.074344 2.692652 2.179509 3.430547 4.604156 6 7 8 9 10 6 C 0.000000 7 H 2.159455 0.000000 8 H 3.413013 2.483126 0.000000 9 H 2.160207 4.309026 4.986815 0.000000 10 H 1.088648 2.484730 4.308788 2.487106 0.000000 11 O 4.481190 5.778676 4.810108 3.741256 5.372372 12 S 4.901951 5.571363 4.043734 4.869881 5.893394 13 O 6.314890 6.862842 5.031866 6.204094 7.327491 14 C 3.807261 5.366265 4.634341 2.787197 4.689439 15 H 4.089912 5.927955 5.558324 2.502035 4.784318 16 H 4.553244 5.973823 4.944022 3.587009 5.472687 17 C 4.268376 4.665985 2.765131 4.628593 5.353579 18 H 4.877243 5.443893 3.561321 4.933790 5.956269 19 H 4.854863 4.767516 2.475286 5.556151 5.922998 11 12 13 14 15 11 O 0.000000 12 S 1.695014 0.000000 13 O 2.697396 1.456495 0.000000 14 C 1.440143 2.730963 3.757194 0.000000 15 H 2.000422 3.594484 4.581660 1.107339 0.000000 16 H 2.090220 3.077702 3.763602 1.104709 1.802255 17 C 2.681639 1.861577 2.640333 2.756019 3.854906 18 H 2.953081 2.476187 2.861909 2.762704 3.842681 19 H 3.662511 2.455759 2.899030 3.856391 4.952245 16 17 18 19 16 H 0.000000 17 C 2.766140 0.000000 18 H 2.329980 1.104983 0.000000 19 H 3.822850 1.101965 1.748926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003238 0.7343999 0.6075843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0896329032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714057093488E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=8.92D-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 -0.001320159 -0.000036149 0.002020911 2 6 -0.000172421 -0.000430162 -0.000897232 3 6 0.000506829 -0.000607830 -0.002845745 4 6 0.001524492 -0.000363966 -0.003051000 5 6 0.000659576 -0.000126960 -0.000346897 6 6 -0.000834668 0.000055566 0.002409857 7 1 -0.000208214 0.000034904 0.000369675 8 1 -0.000029106 -0.000037866 -0.000067952 9 1 0.000052358 -0.000008857 0.000011172 10 1 -0.000143736 0.000030223 0.000429184 11 8 0.004674232 0.001578143 0.002081722 12 16 -0.003772097 -0.003815392 0.000508488 13 8 -0.001047836 0.005933766 0.003015469 14 6 0.000813708 0.000364685 -0.001663760 15 1 0.000036266 0.000005286 -0.000207463 16 1 -0.000152049 0.000099887 -0.000066777 17 6 -0.000368558 -0.002157534 -0.001441649 18 1 -0.000122861 -0.000321070 -0.000050132 19 1 -0.000095756 -0.000196674 -0.000207870 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933766 RMS 0.001614935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003651209 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 = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 5.37924 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799635 -1.115655 -0.387534 2 6 0 -1.590664 -1.551047 0.159921 3 6 0 -0.617222 -0.611362 0.524385 4 6 0 -0.890628 0.767871 0.399527 5 6 0 -2.126732 1.195818 -0.094612 6 6 0 -3.068123 0.251972 -0.516086 7 1 0 -3.536094 -1.846164 -0.720949 8 1 0 -1.394094 -2.615122 0.273671 9 1 0 -2.341661 2.259552 -0.186608 10 1 0 -4.009919 0.581828 -0.951436 11 8 0 1.292101 1.343321 -0.331932 12 16 0 1.805647 -0.268673 -0.480447 13 8 0 3.181817 -0.537351 -0.085350 14 6 0 0.267897 1.701970 0.612569 15 1 0 0.049248 2.754752 0.346904 16 1 0 0.678003 1.665593 1.638029 17 6 0 0.767146 -1.004138 0.871837 18 1 0 1.091892 -0.634623 1.861496 19 1 0 0.934692 -2.092909 0.909277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396740 0.000000 3 C 2.418436 1.401225 0.000000 4 C 2.794896 2.434100 1.411603 0.000000 5 C 2.425183 2.810236 2.434682 1.398308 0.000000 6 C 1.399649 2.427087 2.799079 2.417847 1.398107 7 H 1.089579 2.155858 3.405203 3.884217 3.410610 8 H 2.158967 1.088042 2.163665 3.422566 3.898161 9 H 3.412058 3.899327 3.423645 2.161982 1.089123 10 H 2.159681 3.411314 3.887433 3.404363 2.158129 11 O 4.774092 4.114562 2.863491 2.372863 3.430232 12 S 4.683443 3.686392 2.645264 3.019715 4.213930 13 O 6.016936 4.885112 3.848370 4.303895 5.584321 14 C 4.283570 3.773760 2.478450 1.503366 2.547655 15 H 4.861644 4.611310 3.436045 2.198598 2.712950 16 H 4.892056 4.204573 2.846460 2.190981 3.330056 17 C 3.784227 2.522935 1.480362 2.472106 3.761430 18 H 4.520344 3.306252 2.170133 2.834560 4.187650 19 H 4.072093 2.689344 2.179808 3.431574 4.603893 6 7 8 9 10 6 C 0.000000 7 H 2.159431 0.000000 8 H 3.412671 2.483693 0.000000 9 H 2.160250 4.309188 4.987203 0.000000 10 H 1.088721 2.484509 4.308586 2.486524 0.000000 11 O 4.498501 5.799622 4.821999 3.750309 5.392130 12 S 4.901631 5.574991 4.038919 4.866049 5.896269 13 O 6.314295 6.873668 5.038352 6.192069 7.329647 14 C 3.808594 5.370091 4.638357 2.785566 4.690473 15 H 4.089824 5.929875 5.560948 2.499260 4.783734 16 H 4.546647 5.971251 4.947685 3.577773 5.464109 17 C 4.267720 4.665174 2.761165 4.629974 5.353500 18 H 4.872851 5.436462 3.552984 4.935612 5.951539 19 H 4.853108 4.765129 2.469807 5.556921 5.921625 11 12 13 14 15 11 O 0.000000 12 S 1.698326 0.000000 13 O 2.677453 1.456754 0.000000 14 C 1.438646 2.728148 3.740665 0.000000 15 H 1.999410 3.593125 4.564841 1.107581 0.000000 16 H 2.088474 3.082355 3.753942 1.105024 1.802388 17 C 2.689833 1.856897 2.639078 2.763963 3.862666 18 H 2.960316 2.475492 2.857876 2.774608 3.856028 19 H 3.670970 2.453107 2.908370 3.864422 4.959848 16 17 18 19 16 H 0.000000 17 C 2.778932 0.000000 18 H 2.347814 1.105182 0.000000 19 H 3.837096 1.102223 1.748723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058407 0.7349227 0.6071029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1130507216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721863722125E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 -0.001427527 0.000022916 0.001819481 2 6 -0.000437356 -0.000356175 -0.000813880 3 6 0.000193673 -0.000605274 -0.002232519 4 6 0.001139297 -0.000398265 -0.002533613 5 6 0.000502453 -0.000143312 -0.000459668 6 6 -0.000952186 0.000133115 0.002201301 7 1 -0.000200247 0.000040596 0.000326311 8 1 -0.000045753 -0.000033658 -0.000086433 9 1 0.000059366 -0.000007866 -0.000034909 10 1 -0.000135671 0.000037742 0.000396574 11 8 0.003992273 0.000960681 0.001788171 12 16 -0.002048647 -0.002738623 0.000210676 13 8 -0.000571859 0.005160889 0.002642218 14 6 0.000667079 0.000087713 -0.001483913 15 1 0.000039334 -0.000016292 -0.000188991 16 1 -0.000132360 0.000067656 -0.000070057 17 6 -0.000447030 -0.001795706 -0.001249959 18 1 -0.000107580 -0.000256686 -0.000052619 19 1 -0.000087259 -0.000159452 -0.000178172 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160889 RMS 0.001323092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004431496 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 = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 5.64822 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806762 -1.115328 -0.379130 2 6 0 -1.593147 -1.552684 0.156348 3 6 0 -0.616697 -0.614212 0.514577 4 6 0 -0.885838 0.765840 0.388313 5 6 0 -2.124614 1.195294 -0.096906 6 6 0 -3.072962 0.252690 -0.505990 7 1 0 -3.548565 -1.844432 -0.703633 8 1 0 -1.397157 -2.617032 0.268710 9 1 0 -2.338235 2.259296 -0.189353 10 1 0 -4.019114 0.584435 -0.930467 11 8 0 1.305320 1.346016 -0.326113 12 16 0 1.803070 -0.272862 -0.480189 13 8 0 3.180890 -0.520107 -0.076221 14 6 0 0.270609 1.701883 0.605864 15 1 0 0.051281 2.753807 0.336434 16 1 0 0.671247 1.668813 1.635510 17 6 0 0.764976 -1.012015 0.865891 18 1 0 1.086271 -0.647878 1.858862 19 1 0 0.930054 -2.101447 0.899443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417895 1.400897 0.000000 4 C 2.796017 2.435087 1.411710 0.000000 5 C 2.425686 2.810334 2.433524 1.398011 0.000000 6 C 1.399439 2.426503 2.797555 2.417976 1.398290 7 H 1.089572 2.156001 3.404898 3.885355 3.411113 8 H 2.159119 1.088060 2.163529 3.423387 3.898294 9 H 3.412275 3.899469 3.422903 2.161843 1.089165 10 H 2.159390 3.410830 3.886045 3.404336 2.158032 11 O 4.792728 4.127511 2.871133 2.376590 3.440886 12 S 4.687272 3.684755 2.638438 3.010552 4.210592 13 O 6.024783 4.889962 3.844419 4.290422 5.575966 14 C 4.286853 3.777283 2.481924 1.503621 2.547079 15 H 4.863193 4.613289 3.438238 2.198385 2.711322 16 H 4.889454 4.206358 2.850876 2.189834 3.322999 17 C 3.783922 2.521214 1.480098 2.472658 3.761505 18 H 4.514734 3.300986 2.169869 2.837309 4.187134 19 H 4.070746 2.686982 2.180006 3.432208 4.603499 6 7 8 9 10 6 C 0.000000 7 H 2.159441 0.000000 8 H 3.412299 2.484133 0.000000 9 H 2.160220 4.309289 4.987387 0.000000 10 H 1.088779 2.484405 4.308372 2.485913 0.000000 11 O 4.516311 5.820797 4.833524 3.758759 5.412471 12 S 4.904341 5.582093 4.037009 4.862799 5.902164 13 O 6.316057 6.887165 5.047235 6.180503 7.334153 14 C 3.809967 5.373754 4.641999 2.783729 4.691559 15 H 4.089762 5.931647 5.563135 2.496153 4.783234 16 H 4.539881 5.968358 4.951254 3.568722 5.455236 17 C 4.267470 4.665079 2.758175 4.630868 5.353790 18 H 4.868548 5.429532 3.545923 4.937011 5.946755 19 H 4.851942 4.763815 2.465677 5.557272 5.920878 11 12 13 14 15 11 O 0.000000 12 S 1.700665 0.000000 13 O 2.657560 1.456951 0.000000 14 C 1.437306 2.725356 3.724542 0.000000 15 H 1.998363 3.591150 4.547884 1.107809 0.000000 16 H 2.086675 3.086634 3.744290 1.105339 1.802544 17 C 2.696879 1.853623 2.639353 2.770786 3.869250 18 H 2.966094 2.474995 2.854523 2.785083 3.867874 19 H 3.678019 2.451381 2.918702 3.871225 4.966157 16 17 18 19 16 H 0.000000 17 C 2.790688 0.000000 18 H 2.364147 1.105358 0.000000 19 H 3.850148 1.102379 1.748643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126503 0.7347687 0.6062486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1139195757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000191 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728448651377E-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=5.47D-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 -0.001457738 0.000088490 0.001662639 2 6 -0.000618281 -0.000281673 -0.000681751 3 6 0.000016850 -0.000586216 -0.001850641 4 6 0.000815976 -0.000415514 -0.002118612 5 6 0.000340567 -0.000139608 -0.000486719 6 6 -0.000999011 0.000203388 0.001965153 7 1 -0.000188302 0.000045819 0.000293322 8 1 -0.000062186 -0.000027867 -0.000083917 9 1 0.000056982 -0.000007423 -0.000055641 10 1 -0.000121828 0.000042921 0.000355312 11 8 0.003226832 0.000537680 0.001463900 12 16 -0.000669953 -0.001917457 0.000149353 13 8 -0.000161857 0.004342818 0.002328900 14 6 0.000493396 -0.000089750 -0.001293678 15 1 0.000033920 -0.000028589 -0.000164044 16 1 -0.000116860 0.000041773 -0.000069668 17 6 -0.000420249 -0.001470724 -0.001191019 18 1 -0.000095374 -0.000209888 -0.000058167 19 1 -0.000072884 -0.000128180 -0.000164721 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342818 RMS 0.001089163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005374364 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 5.91719 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815183 -1.114603 -0.370005 2 6 0 -1.596876 -1.554217 0.152925 3 6 0 -0.616807 -0.617398 0.504735 4 6 0 -0.881842 0.763417 0.377198 5 6 0 -2.122986 1.194766 -0.099566 6 6 0 -3.078807 0.253864 -0.495442 7 1 0 -3.562523 -1.842148 -0.685156 8 1 0 -1.401718 -2.618928 0.263445 9 1 0 -2.334547 2.259114 -0.193316 10 1 0 -4.029194 0.587766 -0.908724 11 8 0 1.317673 1.347699 -0.320668 12 16 0 1.802653 -0.276236 -0.479909 13 8 0 3.181360 -0.503241 -0.066606 14 6 0 0.272809 1.701005 0.599017 15 1 0 0.053138 2.752116 0.325866 16 1 0 0.664196 1.671058 1.632632 17 6 0 0.762682 -1.019662 0.859034 18 1 0 1.080359 -0.660913 1.855327 19 1 0 0.925537 -2.109655 0.888382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417693 1.400691 0.000000 4 C 2.796977 2.435775 1.411793 0.000000 5 C 2.425997 2.810241 2.432631 1.397786 0.000000 6 C 1.399263 2.426037 2.796586 2.418222 1.398430 7 H 1.089568 2.156166 3.404863 3.886337 3.411455 8 H 2.159197 1.088077 2.163431 3.423956 3.898240 9 H 3.412360 3.899427 3.422313 2.161700 1.089212 10 H 2.159190 3.410478 3.885186 3.404448 2.157965 11 O 4.811015 4.140048 2.878387 2.380393 3.451146 12 S 4.694608 3.686531 2.634331 3.003669 4.209413 13 O 6.035258 4.897375 3.842595 4.279135 5.569597 14 C 4.289796 3.780369 2.485015 1.503826 2.546396 15 H 4.864465 4.614863 3.440123 2.198123 2.709585 16 H 4.886363 4.207657 2.854847 2.188644 3.315984 17 C 3.784265 2.520287 1.479977 2.473054 3.761607 18 H 4.509233 3.296020 2.169416 2.839686 4.186475 19 H 4.070215 2.685512 2.180102 3.432561 4.603123 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411960 2.484413 0.000000 9 H 2.160146 4.309313 4.987394 0.000000 10 H 1.088819 2.484400 4.308189 2.485365 0.000000 11 O 4.533879 5.841600 4.844627 3.766379 5.432522 12 S 4.910183 5.592792 4.038413 4.860716 5.911076 13 O 6.320348 6.903277 5.058624 6.170243 7.341086 14 C 3.811218 5.377062 4.645264 2.781651 4.692527 15 H 4.089607 5.933163 5.564946 2.492718 4.782683 16 H 4.532903 5.964889 4.954459 3.559826 5.446092 17 C 4.267729 4.665662 2.756267 4.631484 5.354518 18 H 4.864318 5.422704 3.539579 4.938125 5.941944 19 H 4.851388 4.763430 2.462930 5.557371 5.920729 11 12 13 14 15 11 O 0.000000 12 S 1.702272 0.000000 13 O 2.638912 1.457114 0.000000 14 C 1.436101 2.722864 3.709639 0.000000 15 H 1.997359 3.589010 4.531794 1.108017 0.000000 16 H 2.084939 3.090447 3.735117 1.105640 1.802697 17 C 2.702612 1.851213 2.640740 2.776619 3.874794 18 H 2.970824 2.474471 2.851823 2.794478 3.878556 19 H 3.683595 2.450097 2.929387 3.876973 4.971351 16 17 18 19 16 H 0.000000 17 C 2.801451 0.000000 18 H 2.379259 1.105540 0.000000 19 H 3.862123 1.102483 1.748658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207224 0.7339511 0.6050061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0924163519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734017106105E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-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 -0.001424872 0.000140608 0.001535179 2 6 -0.000721162 -0.000210908 -0.000541104 3 6 -0.000076443 -0.000547480 -0.001605219 4 6 0.000553226 -0.000407901 -0.001781931 5 6 0.000186533 -0.000123871 -0.000452382 6 6 -0.000990703 0.000252630 0.001725848 7 1 -0.000172606 0.000049888 0.000268379 8 1 -0.000073811 -0.000021680 -0.000071233 9 1 0.000047962 -0.000007183 -0.000058473 10 1 -0.000105867 0.000045007 0.000310848 11 8 0.002481036 0.000260550 0.001127705 12 16 0.000395853 -0.001266870 0.000170062 13 8 0.000158570 0.003533293 0.002095836 14 6 0.000324583 -0.000191276 -0.001110235 15 1 0.000025399 -0.000033701 -0.000137834 16 1 -0.000103027 0.000021761 -0.000066670 17 6 -0.000359904 -0.001210717 -0.001183369 18 1 -0.000085541 -0.000178824 -0.000064390 19 1 -0.000059225 -0.000103326 -0.000161017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533293 RMS 0.000907875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006387310 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 = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 6.18611 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824676 -1.113474 -0.360125 2 6 0 -1.601693 -1.555587 0.149820 3 6 0 -0.617361 -0.620789 0.494592 4 6 0 -0.878711 0.760708 0.366242 5 6 0 -2.122023 1.194297 -0.102302 6 6 0 -3.085493 0.255467 -0.484646 7 1 0 -3.577711 -1.839358 -0.665391 8 1 0 -1.407713 -2.620725 0.258435 9 1 0 -2.331059 2.259042 -0.197715 10 1 0 -4.039864 0.591685 -0.886778 11 8 0 1.328600 1.348542 -0.315967 12 16 0 1.804483 -0.278720 -0.479509 13 8 0 3.183233 -0.487417 -0.056304 14 6 0 0.274343 1.699500 0.592159 15 1 0 0.054585 2.749894 0.315591 16 1 0 0.656963 1.672295 1.629417 17 6 0 0.760417 -1.027090 0.850979 18 1 0 1.074199 -0.674152 1.850791 19 1 0 0.921225 -2.117590 0.875497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396851 0.000000 3 C 2.417750 1.400580 0.000000 4 C 2.797668 2.436137 1.411848 0.000000 5 C 2.426109 2.810013 2.432042 1.397626 0.000000 6 C 1.399118 2.425721 2.796141 2.418505 1.398523 7 H 1.089567 2.156326 3.405017 3.887057 3.411622 8 H 2.159213 1.088092 2.163370 3.424260 3.898046 9 H 3.412316 3.899249 3.421911 2.161565 1.089256 10 H 2.159077 3.410276 3.884816 3.404631 2.157929 11 O 4.828372 4.151812 2.884794 2.383942 3.460671 12 S 4.705335 3.691677 2.632720 2.999206 4.210643 13 O 6.048076 4.907035 3.842628 4.270334 5.565610 14 C 4.292270 3.782957 2.487649 1.503962 2.545599 15 H 4.865424 4.616049 3.441665 2.197832 2.707792 16 H 4.882683 4.208320 2.858315 2.187440 3.309093 17 C 3.785119 2.520020 1.479989 2.473446 3.761884 18 H 4.503596 3.290992 2.168756 2.841930 4.185870 19 H 4.070231 2.684693 2.180081 3.432742 4.602831 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411685 2.484528 0.000000 9 H 2.160049 4.309262 4.987260 0.000000 10 H 1.088841 2.484465 4.308051 2.484934 0.000000 11 O 4.550548 5.861458 4.855145 3.773076 5.451519 12 S 4.919070 5.606974 4.043236 4.860283 5.922825 13 O 6.327107 6.921639 5.072164 6.162017 7.350325 14 C 3.812248 5.379894 4.648121 2.779408 4.693281 15 H 4.089333 5.934403 5.566429 2.489120 4.782057 16 H 4.525776 5.960731 4.957065 3.551191 5.436831 17 C 4.268474 4.666745 2.755280 4.632024 5.355645 18 H 4.860195 5.415639 3.533360 4.939209 5.937193 19 H 4.851307 4.763631 2.461273 5.557342 5.920996 11 12 13 14 15 11 O 0.000000 12 S 1.703288 0.000000 13 O 2.622562 1.457261 0.000000 14 C 1.435034 2.720873 3.696587 0.000000 15 H 1.996439 3.587036 4.517403 1.108202 0.000000 16 H 2.083369 3.093675 3.726667 1.105913 1.802836 17 C 2.707069 1.849414 2.642811 2.781645 3.879491 18 H 2.975037 2.473859 2.849544 2.803239 3.888514 19 H 3.687765 2.449006 2.939795 3.881870 4.975637 16 17 18 19 16 H 0.000000 17 C 2.811289 0.000000 18 H 2.393513 1.105734 0.000000 19 H 3.873171 1.102565 1.748746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298483 0.7325223 0.6033915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0490423763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738768117664E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001345297 0.000170888 0.001420256 2 6 -0.000759295 -0.000148509 -0.000415793 3 6 -0.000123032 -0.000493898 -0.001429947 4 6 0.000348866 -0.000379217 -0.001502043 5 6 0.000053928 -0.000104319 -0.000380969 6 6 -0.000946747 0.000276074 0.001506830 7 1 -0.000153945 0.000052174 0.000247200 8 1 -0.000079030 -0.000015914 -0.000056302 9 1 0.000036029 -0.000006724 -0.000051306 10 1 -0.000090874 0.000044334 0.000268273 11 8 0.001829036 0.000090963 0.000798184 12 16 0.001161264 -0.000752659 0.000198011 13 8 0.000377082 0.002786570 0.001947821 14 6 0.000184518 -0.000240418 -0.000947638 15 1 0.000017023 -0.000033907 -0.000113653 16 1 -0.000089046 0.000006946 -0.000061918 17 6 -0.000295723 -0.001009661 -0.001193213 18 1 -0.000076640 -0.000159417 -0.000071002 19 1 -0.000048116 -0.000083305 -0.000162791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786570 RMS 0.000775766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007339397 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 = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 6.45498 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834888 -1.112013 -0.349628 2 6 0 -1.607330 -1.556755 0.147109 3 6 0 -0.618222 -0.624224 0.484121 4 6 0 -0.876447 0.757867 0.355611 5 6 0 -2.121816 1.193921 -0.104822 6 6 0 -3.092790 0.257399 -0.473780 7 1 0 -3.593647 -1.836197 -0.644585 8 1 0 -1.414815 -2.622350 0.253961 9 1 0 -2.328144 2.259083 -0.201881 10 1 0 -4.050817 0.595980 -0.865106 11 8 0 1.337762 1.348741 -0.312375 12 16 0 1.808432 -0.280266 -0.478998 13 8 0 3.186298 -0.473214 -0.045084 14 6 0 0.275200 1.697545 0.585393 15 1 0 0.055540 2.747357 0.305914 16 1 0 0.649839 1.672552 1.625866 17 6 0 0.758270 -1.034288 0.841614 18 1 0 1.067960 -0.687894 1.845209 19 1 0 0.917145 -2.125268 0.860422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417992 1.400545 0.000000 4 C 2.798089 2.436214 1.411868 0.000000 5 C 2.426053 2.809694 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796126 2.418787 1.398568 7 H 1.089567 2.156460 3.405291 3.887509 3.411633 8 H 2.159176 1.088105 2.163341 3.424331 3.897755 9 H 3.412170 3.898972 3.421680 2.161451 1.089294 10 H 2.159037 3.410202 3.884845 3.404846 2.157918 11 O 4.844348 4.162524 2.890134 2.387061 3.469254 12 S 4.718999 3.699846 2.633354 2.997143 4.214270 13 O 6.062630 4.918319 3.844116 4.264037 5.564079 14 C 4.294244 3.785034 2.489794 1.504024 2.544743 15 H 4.866112 4.616897 3.442859 2.197531 2.706057 16 H 4.878494 4.208320 2.861248 2.186263 3.302489 17 C 3.786276 2.520193 1.480096 2.473928 3.762386 18 H 4.497711 3.285672 2.167908 2.844266 4.185512 19 H 4.070462 2.684212 2.179928 3.432823 4.602607 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411475 2.484497 0.000000 9 H 2.159942 4.309153 4.987018 0.000000 10 H 1.088847 2.484576 4.307953 2.484629 0.000000 11 O 4.565837 5.879880 4.864873 3.778862 5.468907 12 S 4.930627 5.624126 4.051162 4.861722 5.936975 13 O 6.335970 6.941525 5.087087 6.156224 7.361483 14 C 3.813033 5.382207 4.650537 2.777143 4.693806 15 H 4.088985 5.935401 5.567621 2.485602 4.781410 16 H 4.518677 5.955958 4.958942 3.543029 5.427717 17 C 4.269588 4.668086 2.754919 4.632615 5.357050 18 H 4.856246 5.408165 3.526807 4.940523 5.932623 19 H 4.851472 4.764016 2.460270 5.557240 5.921426 11 12 13 14 15 11 O 0.000000 12 S 1.703807 0.000000 13 O 2.609224 1.457404 0.000000 14 C 1.434117 2.719460 3.685673 0.000000 15 H 1.995621 3.585417 4.505211 1.108362 0.000000 16 H 2.082035 3.096173 3.718872 1.106147 1.802962 17 C 2.710412 1.848082 2.645063 2.786022 3.883510 18 H 2.979236 2.473136 2.847219 2.811748 3.898125 19 H 3.690679 2.447953 2.949284 3.886082 4.979189 16 17 18 19 16 H 0.000000 17 C 2.820247 0.000000 18 H 2.407207 1.105938 0.000000 19 H 3.883400 1.102648 1.748884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396897 0.7305907 0.6014658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9863989681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742889860923E-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=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-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=8.92D-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 -0.001236048 0.000180702 0.001307337 2 6 -0.000748622 -0.000098056 -0.000317711 3 6 -0.000144205 -0.000433631 -0.001288623 4 6 0.000199374 -0.000338220 -0.001266817 5 6 -0.000048128 -0.000085497 -0.000292013 6 6 -0.000883368 0.000277026 0.001322848 7 1 -0.000134162 0.000052290 0.000226676 8 1 -0.000078448 -0.000011059 -0.000043541 9 1 0.000024198 -0.000005878 -0.000039839 10 1 -0.000078421 0.000041721 0.000231247 11 8 0.001307336 -0.000004824 0.000493157 12 16 0.001652542 -0.000362405 0.000203796 13 8 0.000494300 0.002147817 0.001872448 14 6 0.000084254 -0.000256068 -0.000813811 15 1 0.000010297 -0.000031268 -0.000093187 16 1 -0.000074444 -0.000003394 -0.000056248 17 6 -0.000238829 -0.000855498 -0.001201888 18 1 -0.000067948 -0.000147206 -0.000077631 19 1 -0.000039678 -0.000066552 -0.000166201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147817 RMS 0.000684248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008115701 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 6.72388 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845404 -1.110332 -0.338774 2 6 0 -1.613446 -1.557714 0.144768 3 6 0 -0.619280 -0.627556 0.473452 4 6 0 -0.874962 0.755043 0.345497 5 6 0 -2.122343 1.193645 -0.106872 6 6 0 -3.100432 0.259533 -0.462950 7 1 0 -3.609742 -1.832830 -0.623268 8 1 0 -1.422549 -2.623769 0.250033 9 1 0 -2.326010 2.259222 -0.205318 10 1 0 -4.061778 0.600427 -0.843979 11 8 0 1.345090 1.348491 -0.310164 12 16 0 1.814147 -0.280920 -0.478448 13 8 0 3.190165 -0.460928 -0.032755 14 6 0 0.275504 1.695313 0.578776 15 1 0 0.056049 2.744696 0.296998 16 1 0 0.643196 1.671940 1.621967 17 6 0 0.756284 -1.041228 0.831010 18 1 0 1.061869 -0.702241 1.838619 19 1 0 0.913304 -2.132668 0.843139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397027 0.000000 3 C 2.418349 1.400569 0.000000 4 C 2.798303 2.436083 1.411852 0.000000 5 C 2.425882 2.809319 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796407 2.419057 1.398576 7 H 1.089565 2.156563 3.405634 3.887752 3.411534 8 H 2.159097 1.088115 2.163336 3.424228 3.897401 9 H 3.411961 3.898629 3.421570 2.161363 1.089324 10 H 2.159050 3.410209 3.885146 3.405078 2.157925 11 O 4.858691 4.172042 2.894403 2.389707 3.476838 12 S 4.734855 3.710391 2.635875 2.997234 4.219996 13 O 6.078114 4.930430 3.846542 4.259920 5.564697 14 C 4.295767 3.786645 2.491476 1.504027 2.543906 15 H 4.866609 4.617480 3.443732 2.197237 2.704490 16 H 4.874001 4.207757 2.863672 2.185150 3.296341 17 C 3.787523 2.520577 1.480254 2.474526 3.763080 18 H 4.491588 3.279981 2.166915 2.846823 4.185513 19 H 4.070624 2.683796 2.179643 3.432844 4.602394 6 7 8 9 10 6 C 0.000000 7 H 2.159417 0.000000 8 H 3.411315 2.484362 0.000000 9 H 2.159829 4.309007 4.986701 0.000000 10 H 1.088842 2.484711 4.307880 2.484428 0.000000 11 O 4.579503 5.896541 4.873653 3.783834 5.484413 12 S 4.944231 5.643401 4.061506 4.864958 5.952889 13 O 6.346318 6.962008 5.102448 6.152819 7.373957 14 C 3.813608 5.384036 4.652518 2.775008 4.694148 15 H 4.088635 5.936216 5.568561 2.482380 4.780818 16 H 4.511821 5.950797 4.960103 3.535542 5.419023 17 C 4.270899 4.669448 2.754865 4.633302 5.358577 18 H 4.852523 5.400284 3.519688 4.942233 5.928325 19 H 4.851657 4.764263 2.459505 5.557078 5.921792 11 12 13 14 15 11 O 0.000000 12 S 1.703911 0.000000 13 O 2.599087 1.457557 0.000000 14 C 1.433358 2.718573 3.676764 0.000000 15 H 1.994909 3.584212 4.495270 1.108496 0.000000 16 H 2.080962 3.097827 3.711372 1.106342 1.803078 17 C 2.712882 1.847113 2.647001 2.789880 3.886994 18 H 2.983787 2.472293 2.844278 2.820255 3.907639 19 H 3.692562 2.446852 2.957364 3.889745 4.982152 16 17 18 19 16 H 0.000000 17 C 2.828371 0.000000 18 H 2.420529 1.106150 0.000000 19 H 3.892887 1.102743 1.749049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498689 0.7283099 0.5993274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9094966451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746540501236E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001112981 0.000176796 0.001193520 2 6 -0.000705717 -0.000060614 -0.000249840 3 6 -0.000150469 -0.000374330 -0.001165998 4 6 0.000097552 -0.000293667 -0.001070079 5 6 -0.000117717 -0.000068723 -0.000198931 6 6 -0.000811636 0.000263661 0.001177348 7 1 -0.000115316 0.000050314 0.000205710 8 1 -0.000073832 -0.000007335 -0.000034623 9 1 0.000014201 -0.000004694 -0.000027295 10 1 -0.000068494 0.000038108 0.000201328 11 8 0.000915952 -0.000056473 0.000225423 12 16 0.001920143 -0.000085807 0.000187129 13 8 0.000524891 0.001640657 0.001844221 14 6 0.000022754 -0.000252113 -0.000710080 15 1 0.000005593 -0.000027453 -0.000076900 16 1 -0.000059779 -0.000010064 -0.000050648 17 6 -0.000192159 -0.000737374 -0.001198499 18 1 -0.000059506 -0.000138656 -0.000083434 19 1 -0.000033483 -0.000052234 -0.000168351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920143 RMS 0.000620664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008703864 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 6.99286 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855855 -1.108537 -0.327853 2 6 0 -1.619723 -1.558483 0.142687 3 6 0 -0.620451 -0.630691 0.462752 4 6 0 -0.874095 0.752347 0.336032 5 6 0 -2.123493 1.193467 -0.108275 6 6 0 -3.108179 0.261761 -0.452186 7 1 0 -3.625486 -1.829395 -0.602027 8 1 0 -1.430453 -2.624982 0.246473 9 1 0 -2.324692 2.259445 -0.207709 10 1 0 -4.072546 0.604867 -0.823439 11 8 0 1.350733 1.347933 -0.309461 12 16 0 1.821162 -0.280823 -0.477933 13 8 0 3.194391 -0.450511 -0.019220 14 6 0 0.275446 1.692945 0.572302 15 1 0 0.056236 2.742044 0.288847 16 1 0 0.637360 1.670630 1.617702 17 6 0 0.754468 -1.047902 0.819373 18 1 0 1.056113 -0.717142 1.831133 19 1 0 0.909691 -2.139769 0.823925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418765 1.400637 0.000000 4 C 2.798394 2.435833 1.411803 0.000000 5 C 2.425653 2.808913 2.431616 1.397494 0.000000 6 C 1.398872 2.425420 2.796850 2.419317 1.398556 7 H 1.089559 2.156636 3.406006 3.887866 3.411373 8 H 2.158987 1.088124 2.163348 3.424019 3.897012 9 H 3.411726 3.898247 3.421526 2.161303 1.089348 10 H 2.159096 3.410252 3.885595 3.405321 2.157943 11 O 4.871342 4.180347 2.897729 2.391912 3.483472 12 S 4.752065 3.722536 2.639843 2.999065 4.227349 13 O 6.093745 4.942622 3.849388 4.257423 5.566910 14 C 4.296933 3.787878 2.492773 1.503992 2.543142 15 H 4.866988 4.617871 3.444342 2.196961 2.703149 16 H 4.869447 4.206812 2.865673 2.184128 3.290743 17 C 3.788699 2.520988 1.480421 2.475224 3.763897 18 H 4.485299 3.273959 2.165828 2.849636 4.185884 19 H 4.070549 2.683266 2.179242 3.432822 4.602137 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411183 2.484167 0.000000 9 H 2.159714 4.308847 4.986338 0.000000 10 H 1.088831 2.484857 4.307817 2.484300 0.000000 11 O 4.591518 5.911325 4.881404 3.788134 5.498024 12 S 4.959180 5.663873 4.073431 4.869711 5.969892 13 O 6.357451 6.982243 5.117431 6.151396 7.387081 14 C 3.814025 5.385462 4.654111 2.773096 4.694363 15 H 4.088332 5.936901 5.569291 2.479574 4.780329 16 H 4.505376 5.945522 4.960686 3.528822 5.410937 17 C 4.272250 4.670665 2.754863 4.634077 5.360087 18 H 4.849034 5.392101 3.511981 4.944370 5.924323 19 H 4.851709 4.764190 2.458689 5.556851 5.921952 11 12 13 14 15 11 O 0.000000 12 S 1.703682 0.000000 13 O 2.591856 1.457728 0.000000 14 C 1.432752 2.718085 3.669406 0.000000 15 H 1.994302 3.583384 4.487241 1.108607 0.000000 16 H 2.080141 3.098586 3.703668 1.106499 1.803189 17 C 2.714742 1.846415 2.648271 2.793340 3.890074 18 H 2.988892 2.471327 2.840270 2.828889 3.917189 19 H 3.693664 2.445669 2.963839 3.892978 4.984656 16 17 18 19 16 H 0.000000 17 C 2.835747 0.000000 18 H 2.433590 1.106368 0.000000 19 H 3.901716 1.102855 1.749221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600701 0.7258404 0.5970843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245007496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749836367673E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988334 0.000166376 0.001080513 2 6 -0.000645634 -0.000034634 -0.000209236 3 6 -0.000147264 -0.000320749 -0.001057052 4 6 0.000032917 -0.000251552 -0.000906649 5 6 -0.000159208 -0.000053891 -0.000109758 6 6 -0.000738296 0.000244568 0.001065494 7 1 -0.000098643 0.000046833 0.000184602 8 1 -0.000067100 -0.000004691 -0.000029558 9 1 0.000006608 -0.000003345 -0.000015195 10 1 -0.000060312 0.000034277 0.000178220 11 8 0.000632117 -0.000086134 -0.000000126 12 16 0.002027073 0.000092961 0.000160484 13 8 0.000493454 0.001263794 0.001835560 14 6 -0.000008280 -0.000238123 -0.000632660 15 1 0.000002699 -0.000023577 -0.000064486 16 1 -0.000045890 -0.000013921 -0.000045943 17 6 -0.000155206 -0.000646461 -0.001178751 18 1 -0.000051712 -0.000131609 -0.000087619 19 1 -0.000028989 -0.000040123 -0.000167840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027073 RMS 0.000573495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009189637 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 7.26193 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865981 -1.106695 -0.317105 2 6 0 -1.625918 -1.559093 0.140714 3 6 0 -0.621666 -0.633597 0.452150 4 6 0 -0.873673 0.749832 0.327274 5 6 0 -2.125115 1.193384 -0.108924 6 6 0 -3.115850 0.264019 -0.441460 7 1 0 -3.640540 -1.825971 -0.581339 8 1 0 -1.438184 -2.626016 0.243010 9 1 0 -2.324113 2.259745 -0.208876 10 1 0 -4.082996 0.609223 -0.803378 11 8 0 1.354930 1.347144 -0.310276 12 16 0 1.829032 -0.280170 -0.477492 13 8 0 3.198600 -0.441661 -0.004494 14 6 0 0.275216 1.690536 0.565926 15 1 0 0.056236 2.739475 0.281348 16 1 0 0.632543 1.668813 1.613048 17 6 0 0.752811 -1.054329 0.806959 18 1 0 1.050788 -0.732478 1.822914 19 1 0 0.906276 -2.146575 0.803203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419199 1.400735 0.000000 4 C 2.798429 2.435531 1.411728 0.000000 5 C 2.425405 2.808496 2.431671 1.397539 0.000000 6 C 1.398841 2.425399 2.797357 2.419571 1.398519 7 H 1.089550 2.156684 3.406385 3.887916 3.411187 8 H 2.158858 1.088133 2.163371 3.423758 3.896608 9 H 3.411489 3.897848 3.421507 2.161266 1.089365 10 H 2.159158 3.410299 3.886098 3.405569 2.157964 11 O 4.882362 4.187489 2.900269 2.393726 3.489254 12 S 4.769907 3.735572 2.644818 3.002193 4.235856 13 O 6.108939 4.954364 3.852246 4.255953 5.570118 14 C 4.297833 3.788827 2.493780 1.503937 2.542473 15 H 4.867291 4.618128 3.444755 2.196706 2.702036 16 H 4.865039 4.205686 2.867371 2.183215 3.285711 17 C 3.789712 2.521314 1.480572 2.475994 3.764773 18 H 4.478928 3.267697 2.164688 2.852671 4.186562 19 H 4.070180 2.682543 2.178749 3.432768 4.601808 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411065 2.483948 0.000000 9 H 2.159598 4.308688 4.985954 0.000000 10 H 1.088817 2.485003 4.307753 2.484216 0.000000 11 O 4.601982 5.924260 4.888109 3.791896 5.509874 12 S 4.974866 5.684760 4.086173 4.875647 5.987428 13 O 6.368768 7.001636 5.131514 6.151400 7.400285 14 C 3.814329 5.386575 4.655388 2.771431 4.694491 15 H 4.088087 5.937481 5.569852 2.477200 4.779942 16 H 4.499433 5.940378 4.960894 3.522843 5.403532 17 C 4.273539 4.671653 2.754759 4.634919 5.361495 18 H 4.845747 5.383746 3.503793 4.946870 5.920584 19 H 4.851562 4.763747 2.457677 5.556562 5.921855 11 12 13 14 15 11 O 0.000000 12 S 1.703198 0.000000 13 O 2.586976 1.457918 0.000000 14 C 1.432281 2.717857 3.663034 0.000000 15 H 1.993793 3.582861 4.480601 1.108697 0.000000 16 H 2.079541 3.098464 3.695294 1.106625 1.803295 17 C 2.716218 1.845911 2.648717 2.796512 3.892869 18 H 2.994634 2.470246 2.834977 2.837698 3.926833 19 H 3.694212 2.444407 2.968814 3.895890 4.986821 16 17 18 19 16 H 0.000000 17 C 2.842490 0.000000 18 H 2.446461 1.106591 0.000000 19 H 3.909982 1.102981 1.749390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700873 0.7233142 0.5948276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7370699746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752855244747E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869930 0.000154541 0.000971086 2 6 -0.000579692 -0.000017188 -0.000189959 3 6 -0.000138238 -0.000274775 -0.000960041 4 6 -0.000005699 -0.000214642 -0.000770854 5 6 -0.000179590 -0.000040547 -0.000028523 6 6 -0.000667310 0.000225462 0.000979210 7 1 -0.000084442 0.000042638 0.000164082 8 1 -0.000059726 -0.000002894 -0.000027586 9 1 0.000001279 -0.000002015 -0.000004155 10 1 -0.000053179 0.000030722 0.000160626 11 8 0.000427232 -0.000107353 -0.000185169 12 16 0.002031137 0.000194259 0.000135946 13 8 0.000426126 0.000998869 0.001826174 14 6 -0.000018828 -0.000220213 -0.000575454 15 1 0.000001194 -0.000020187 -0.000055262 16 1 -0.000033363 -0.000015778 -0.000042442 17 6 -0.000126338 -0.000575700 -0.001143286 18 1 -0.000044915 -0.000125049 -0.000089863 19 1 -0.000025717 -0.000030150 -0.000164529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031137 RMS 0.000535282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009669107 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.53107 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875632 -1.104836 -0.306701 2 6 0 -1.631878 -1.559575 0.138700 3 6 0 -0.622874 -0.636278 0.441724 4 6 0 -0.873545 0.747509 0.319223 5 6 0 -2.127066 1.193399 -0.108774 6 6 0 -3.123327 0.266290 -0.430727 7 1 0 -3.654729 -1.822587 -0.561530 8 1 0 -1.445537 -2.626904 0.239375 9 1 0 -2.324142 2.260129 -0.208739 10 1 0 -4.093068 0.613489 -0.783638 11 8 0 1.357920 1.346140 -0.312555 12 16 0 1.837408 -0.279159 -0.477125 13 8 0 3.202537 -0.433972 0.011326 14 6 0 0.274961 1.688142 0.559591 15 1 0 0.056166 2.737013 0.274344 16 1 0 0.628848 1.666659 1.607990 17 6 0 0.751294 -1.060546 0.794020 18 1 0 1.045902 -0.748125 1.814139 19 1 0 0.903022 -2.153106 0.781408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419629 1.400853 0.000000 4 C 2.798448 2.435219 1.411633 0.000000 5 C 2.425162 2.808081 2.431739 1.397609 0.000000 6 C 1.398829 2.425376 2.797868 2.419817 1.398471 7 H 1.089539 2.156715 3.406756 3.887943 3.410998 8 H 2.158718 1.088141 2.163403 3.423480 3.896204 9 H 3.411265 3.897445 3.421489 2.161248 1.089378 10 H 2.159227 3.410333 3.886602 3.405817 2.157986 11 O 4.891858 4.193530 2.902147 2.395191 3.494278 12 S 4.787852 3.748953 2.650435 3.006241 4.245134 13 O 6.123343 4.965357 3.854859 4.255014 5.573816 14 C 4.298537 3.789571 2.494580 1.503873 2.541892 15 H 4.867531 4.618285 3.445026 2.196476 2.701116 16 H 4.860926 4.204555 2.868885 2.182417 3.281206 17 C 3.790533 2.521504 1.480694 2.476812 3.765669 18 H 4.472542 3.261296 2.163527 2.855867 4.187462 19 H 4.069530 2.681617 2.178190 3.432692 4.601407 6 7 8 9 10 6 C 0.000000 7 H 2.159375 0.000000 8 H 3.410952 2.483728 0.000000 9 H 2.159484 4.308537 4.985564 0.000000 10 H 1.088802 2.485143 4.307682 2.484156 0.000000 11 O 4.611032 5.935441 4.893779 3.795224 5.520141 12 S 4.990848 5.705511 4.099147 4.882470 6.005107 13 O 6.379838 7.019865 5.144468 6.152299 7.413163 14 C 3.814545 5.387447 4.656423 2.769988 4.694552 15 H 4.087881 5.937960 5.570273 2.475208 4.779626 16 H 4.494020 5.935544 4.960934 3.517507 5.396808 17 C 4.274715 4.672393 2.754482 4.635808 5.362764 18 H 4.842616 5.375332 3.495277 4.949629 5.917048 19 H 4.851210 4.762963 2.456422 5.556224 5.921514 11 12 13 14 15 11 O 0.000000 12 S 1.702524 0.000000 13 O 2.583855 1.458125 0.000000 14 C 1.431923 2.717774 3.657138 0.000000 15 H 1.993374 3.582572 4.474815 1.108768 0.000000 16 H 2.079127 3.097504 3.685900 1.106724 1.803395 17 C 2.717469 1.845540 2.648357 2.799489 3.895475 18 H 3.001021 2.469069 2.828410 2.846689 3.936590 19 H 3.694375 2.443084 2.972578 3.898571 4.988742 16 17 18 19 16 H 0.000000 17 C 2.848717 0.000000 18 H 2.459190 1.106817 0.000000 19 H 3.917782 1.103117 1.749548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798120 0.7208219 0.5926215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6514384304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755647663270E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.17D-08 Max=8.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-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 -0.000761769 0.000143899 0.000867420 2 6 -0.000515054 -0.000005473 -0.000185498 3 6 -0.000126161 -0.000236283 -0.000873708 4 6 -0.000027482 -0.000183539 -0.000657186 5 6 -0.000185676 -0.000028400 0.000043230 6 6 -0.000600875 0.000208979 0.000910777 7 1 -0.000072516 0.000038352 0.000144742 8 1 -0.000052608 -0.000001652 -0.000027755 9 1 -0.000002209 -0.000000821 0.000005628 10 1 -0.000046718 0.000027637 0.000147065 11 8 0.000277139 -0.000126880 -0.000334570 12 16 0.001975527 0.000239019 0.000119928 13 8 0.000343737 0.000821243 0.001805580 14 6 -0.000017221 -0.000201949 -0.000532453 15 1 0.000000649 -0.000017435 -0.000048468 16 1 -0.000022427 -0.000016329 -0.000040056 17 6 -0.000103805 -0.000519614 -0.001095433 18 1 -0.000039240 -0.000118622 -0.000090309 19 1 -0.000023289 -0.000022130 -0.000158936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975527 RMS 0.000502171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010202542 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 7.80027 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884738 -1.102964 -0.296754 2 6 0 -1.637522 -1.559950 0.136522 3 6 0 -0.624044 -0.638756 0.431515 4 6 0 -0.873600 0.745370 0.311859 5 6 0 -2.129230 1.193514 -0.107811 6 6 0 -3.130545 0.268578 -0.419947 7 1 0 -3.667989 -1.819239 -0.542798 8 1 0 -1.452414 -2.627675 0.235348 9 1 0 -2.324645 2.260606 -0.207277 10 1 0 -4.102735 0.617691 -0.764077 11 8 0 1.359897 1.344901 -0.316209 12 16 0 1.846047 -0.277964 -0.476805 13 8 0 3.206053 -0.427044 0.028095 14 6 0 0.274782 1.685787 0.553249 15 1 0 0.056114 2.734658 0.267685 16 1 0 0.626305 1.664301 1.602522 17 6 0 0.749895 -1.066594 0.780770 18 1 0 1.041418 -0.763976 1.804971 19 1 0 0.899886 -2.159393 0.758920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420042 1.400985 0.000000 4 C 2.798468 2.434917 1.411524 0.000000 5 C 2.424934 2.807675 2.431804 1.397698 0.000000 6 C 1.398830 2.425343 2.798355 2.420055 1.398416 7 H 1.089527 2.156734 3.407114 3.887964 3.410817 8 H 2.158571 1.088149 2.163441 3.423202 3.895808 9 H 3.411058 3.897048 3.421462 2.161244 1.089388 10 H 2.159297 3.410348 3.887080 3.406060 2.158003 11 O 4.899934 4.198529 2.903447 2.396334 3.498621 12 S 4.805557 3.762302 2.656420 3.010928 4.254907 13 O 6.136786 4.975486 3.857099 4.254251 5.577627 14 C 4.299094 3.790169 2.495237 1.503807 2.541378 15 H 4.867704 4.618362 3.445196 2.196267 2.700342 16 H 4.857204 4.203554 2.870314 2.181734 3.277171 17 C 3.791166 2.521550 1.480787 2.477666 3.766566 18 H 4.466191 3.254845 2.162365 2.859161 4.188497 19 H 4.068644 2.680513 2.177588 3.432603 4.600950 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410838 2.483516 0.000000 9 H 2.159370 4.308397 4.985178 0.000000 10 H 1.088788 2.485276 4.307604 2.484109 0.000000 11 O 4.618798 5.944977 4.898435 3.798188 5.528993 12 S 5.006836 5.725773 4.111952 4.889955 6.022685 13 O 6.390392 7.036802 5.156263 6.153657 7.425456 14 C 3.814687 5.388132 4.657277 2.768725 4.694553 15 H 4.087686 5.938333 5.570576 2.473525 4.779341 16 H 4.489136 5.931139 4.960978 3.512699 5.390733 17 C 4.275771 4.672901 2.754019 4.636733 5.363896 18 H 4.839597 5.366946 3.486587 4.952537 5.913655 19 H 4.850684 4.761896 2.454940 5.555855 5.920973 11 12 13 14 15 11 O 0.000000 12 S 1.701712 0.000000 13 O 2.581982 1.458344 0.000000 14 C 1.431655 2.717758 3.651328 0.000000 15 H 1.993040 3.582460 4.469439 1.108824 0.000000 16 H 2.078870 3.095766 3.675275 1.106799 1.803488 17 C 2.718598 1.845260 2.647312 2.802339 3.897962 18 H 3.008022 2.467821 2.820720 2.855850 3.946456 19 H 3.694264 2.441723 2.975491 3.901085 4.990490 16 17 18 19 16 H 0.000000 17 C 2.854530 0.000000 18 H 2.471808 1.107046 0.000000 19 H 3.925194 1.103260 1.749698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891997 0.7184174 0.5905061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703399742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758247671599E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665392 0.000135409 0.000770875 2 6 -0.000455357 0.000002623 -0.000190107 3 6 -0.000113002 -0.000204399 -0.000796785 4 6 -0.000038978 -0.000157713 -0.000561144 5 6 -0.000182626 -0.000017312 0.000105306 6 6 -0.000540016 0.000195509 0.000854282 7 1 -0.000062542 0.000034328 0.000126908 8 1 -0.000046184 -0.000000727 -0.000029212 9 1 -0.000004306 0.000000171 0.000014130 10 1 -0.000040790 0.000025032 0.000136288 11 8 0.000164694 -0.000147139 -0.000453710 12 16 0.001888608 0.000245740 0.000113668 13 8 0.000259545 0.000707162 0.001770836 14 6 -0.000009164 -0.000185122 -0.000498937 15 1 0.000000721 -0.000015282 -0.000043420 16 1 -0.000013079 -0.000016098 -0.000038530 17 6 -0.000086075 -0.000474147 -0.001039352 18 1 -0.000034629 -0.000112259 -0.000089321 19 1 -0.000021429 -0.000015775 -0.000151775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888608 RMS 0.000472444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010802009 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.06950 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893281 -1.101073 -0.287333 2 6 0 -1.642818 -1.560235 0.134090 3 6 0 -0.625155 -0.641060 0.421545 4 6 0 -0.873761 0.743396 0.305149 5 6 0 -2.131519 1.193733 -0.106049 6 6 0 -3.137468 0.270897 -0.409098 7 1 0 -3.680322 -1.815914 -0.525260 8 1 0 -1.458789 -2.628351 0.230770 9 1 0 -2.325505 2.261187 -0.204504 10 1 0 -4.111989 0.621866 -0.744595 11 8 0 1.361012 1.343396 -0.321142 12 16 0 1.854787 -0.276720 -0.476499 13 8 0 3.209079 -0.420538 0.045651 14 6 0 0.274741 1.683478 0.546863 15 1 0 0.056141 2.732393 0.261248 16 1 0 0.624899 1.661835 1.596648 17 6 0 0.748594 -1.072508 0.767380 18 1 0 1.037276 -0.779941 1.795549 19 1 0 0.896832 -2.165462 0.736046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420437 1.401126 0.000000 4 C 2.798492 2.434630 1.411407 0.000000 5 C 2.424722 2.807282 2.431861 1.397798 0.000000 6 C 1.398840 2.425299 2.798811 2.420283 1.398355 7 H 1.089514 2.156742 3.407458 3.887985 3.410645 8 H 2.158420 1.088156 2.163485 3.422932 3.895425 9 H 3.410869 3.896662 3.421427 2.161249 1.089396 10 H 2.159365 3.410346 3.887528 3.406295 2.158016 11 O 4.906687 4.202536 2.904223 2.397176 3.502347 12 S 4.822810 3.775378 2.662582 3.016055 4.264985 13 O 6.149212 4.984741 3.858922 4.253430 5.581295 14 C 4.299531 3.790658 2.495795 1.503741 2.540911 15 H 4.867802 4.618365 3.445293 2.196078 2.699673 16 H 4.853929 4.202779 2.871728 2.181165 3.273550 17 C 3.791634 2.521465 1.480857 2.478548 3.767462 18 H 4.459910 3.248416 2.161215 2.862500 4.189596 19 H 4.067578 2.679268 2.176961 3.432510 4.600458 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410723 2.483314 0.000000 9 H 2.159259 4.308267 4.984801 0.000000 10 H 1.088774 2.485400 4.307519 2.484069 0.000000 11 O 4.625398 5.952978 4.902107 3.800835 5.536574 12 S 5.022652 5.745340 4.124341 4.897938 6.040012 13 O 6.400276 7.052436 5.166981 6.155147 7.437010 14 C 3.814763 5.388665 4.657994 2.767594 4.694495 15 H 4.087476 5.938590 5.570774 2.472083 4.779053 16 H 4.484766 5.927238 4.961156 3.508312 5.385263 17 C 4.276717 4.673207 2.753386 4.637690 5.364908 18 H 4.836653 5.358649 3.477857 4.955498 5.910357 19 H 4.850028 4.760611 2.453267 5.555476 5.920286 11 12 13 14 15 11 O 0.000000 12 S 1.700801 0.000000 13 O 2.580959 1.458571 0.000000 14 C 1.431458 2.717755 3.645330 0.000000 15 H 1.992782 3.582480 4.464132 1.108867 0.000000 16 H 2.078746 3.093308 3.663312 1.106854 1.803572 17 C 2.719656 1.845042 2.645741 2.805107 3.900377 18 H 3.015584 2.466527 2.812124 2.865154 3.956412 19 H 3.693940 2.440346 2.977900 3.903476 4.992112 16 17 18 19 16 H 0.000000 17 C 2.860003 0.000000 18 H 2.484328 1.107277 0.000000 19 H 3.932274 1.103406 1.749839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982393 0.7161290 0.5885039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953392870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000404 -0.000205 -0.000122 Rot= 1.000000 -0.000140 -0.000122 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760679988083E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580678 0.000128917 0.000682203 2 6 -0.000402207 0.000008384 -0.000199371 3 6 -0.000099924 -0.000177814 -0.000728093 4 6 -0.000044162 -0.000136475 -0.000479292 5 6 -0.000174184 -0.000007364 0.000157975 6 6 -0.000484899 0.000184685 0.000805689 7 1 -0.000054208 0.000030712 0.000110720 8 1 -0.000040608 0.000000052 -0.000031271 9 1 -0.000005401 0.000000935 0.000021407 10 1 -0.000035349 0.000022822 0.000127384 11 8 0.000078799 -0.000168229 -0.000547175 12 16 0.001787408 0.000229085 0.000115399 13 8 0.000180413 0.000636951 0.001723272 14 6 0.000001816 -0.000170381 -0.000471644 15 1 0.000001159 -0.000013633 -0.000039600 16 1 -0.000005211 -0.000015442 -0.000037624 17 6 -0.000071902 -0.000436412 -0.000978963 18 1 -0.000030910 -0.000106015 -0.000087290 19 1 -0.000019949 -0.000010777 -0.000143725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787408 RMS 0.000445369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011452417 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.33875 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901267 -1.099153 -0.278478 2 6 0 -1.647762 -1.560440 0.131352 3 6 0 -0.626198 -0.643214 0.411825 4 6 0 -0.873976 0.741566 0.299062 5 6 0 -2.133866 1.194057 -0.103515 6 6 0 -3.144079 0.273262 -0.398173 7 1 0 -3.691764 -1.812595 -0.508972 8 1 0 -1.464673 -2.628947 0.225547 9 1 0 -2.326619 2.261879 -0.200462 10 1 0 -4.120828 0.626045 -0.725137 11 8 0 1.361384 1.341596 -0.327248 12 16 0 1.863522 -0.275524 -0.476171 13 8 0 3.211585 -0.414189 0.063833 14 6 0 0.274876 1.681211 0.540415 15 1 0 0.056290 2.730200 0.254941 16 1 0 0.624584 1.659326 1.590384 17 6 0 0.747376 -1.078316 0.753983 18 1 0 1.033418 -0.795950 1.785983 19 1 0 0.893834 -2.171337 0.713022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420814 1.401272 0.000000 4 C 2.798519 2.434359 1.411285 0.000000 5 C 2.424526 2.806904 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799241 2.420499 1.398291 7 H 1.089501 2.156743 3.407787 3.888005 3.410483 8 H 2.158266 1.088164 2.163533 3.422672 3.895055 9 H 3.410695 3.896289 3.421387 2.161261 1.089402 10 H 2.159431 3.410329 3.887948 3.406520 2.158025 11 O 4.912212 4.205602 2.904510 2.397735 3.505509 12 S 4.839490 3.788035 2.668790 3.021481 4.275236 13 O 6.160626 4.993166 3.860327 4.252400 5.584649 14 C 4.299871 3.791065 2.496281 1.503677 2.540473 15 H 4.867815 4.618297 3.445334 2.195906 2.699076 16 H 4.851131 4.202288 2.873176 2.180705 3.270293 17 C 3.791966 2.521270 1.480909 2.479457 3.768360 18 H 4.453727 3.242064 2.160084 2.865841 4.190706 19 H 4.066380 2.677918 2.176322 3.432422 4.599954 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410608 2.483120 0.000000 9 H 2.159149 4.308147 4.984436 0.000000 10 H 1.088761 2.485515 4.307427 2.484033 0.000000 11 O 4.630935 5.959550 4.904833 3.803204 5.543012 12 S 5.038185 5.764101 4.136168 4.906293 6.057001 13 O 6.409407 7.066814 5.176745 6.156533 7.447741 14 C 3.814776 5.389074 4.658608 2.766559 4.694381 15 H 4.087232 5.938725 5.570875 2.470824 4.778738 16 H 4.480887 5.923882 4.961557 3.504255 5.380357 17 C 4.277575 4.673348 2.752610 4.638676 5.365823 18 H 4.833760 5.350489 3.469192 4.958441 5.907119 19 H 4.849284 4.759167 2.451447 5.555104 5.919500 11 12 13 14 15 11 O 0.000000 12 S 1.699822 0.000000 13 O 2.580498 1.458803 0.000000 14 C 1.431320 2.717729 3.638968 0.000000 15 H 1.992596 3.582595 4.458654 1.108898 0.000000 16 H 2.078735 3.090187 3.649985 1.106892 1.803646 17 C 2.720668 1.844867 2.643803 2.807820 3.902748 18 H 3.023642 2.465210 2.802847 2.874570 3.966435 19 H 3.693435 2.438972 2.980098 3.905769 4.993635 16 17 18 19 16 H 0.000000 17 C 2.865192 0.000000 18 H 2.496755 1.107509 0.000000 19 H 3.939066 1.103550 1.749977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069333 0.7139694 0.5866261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272129569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000371 -0.000200 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762963917873E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506963 0.000124070 0.000601778 2 6 -0.000355708 0.000012626 -0.000210115 3 6 -0.000087597 -0.000155604 -0.000666615 4 6 -0.000045537 -0.000118949 -0.000409263 5 6 -0.000162562 0.000001355 0.000201785 6 6 -0.000435289 0.000175590 0.000762418 7 1 -0.000047236 0.000027544 0.000096211 8 1 -0.000035868 0.000000774 -0.000033463 9 1 -0.000005782 0.000001451 0.000027509 10 1 -0.000030387 0.000020906 0.000119739 11 8 0.000012464 -0.000189248 -0.000618633 12 16 0.001681678 0.000199953 0.000122488 13 8 0.000108992 0.000595475 0.001665775 14 6 0.000013682 -0.000157747 -0.000448482 15 1 0.000001794 -0.000012383 -0.000036638 16 1 0.000001309 -0.000014572 -0.000037146 17 6 -0.000060369 -0.000404428 -0.000917445 18 1 -0.000027903 -0.000099966 -0.000084579 19 1 -0.000018716 -0.000006847 -0.000135324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681678 RMS 0.000420590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012132223 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.60801 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908718 -1.097198 -0.270204 2 6 0 -1.652366 -1.560572 0.128282 3 6 0 -0.627166 -0.645241 0.402360 4 6 0 -0.874206 0.739862 0.293558 5 6 0 -2.136221 1.194482 -0.100254 6 6 0 -3.150372 0.275680 -0.387179 7 1 0 -3.702366 -1.809271 -0.493941 8 1 0 -1.470099 -2.629473 0.219641 9 1 0 -2.327906 2.262679 -0.195217 10 1 0 -4.129255 0.630247 -0.705679 11 8 0 1.361113 1.339479 -0.334415 12 16 0 1.872181 -0.274439 -0.475797 13 8 0 3.213566 -0.407809 0.082496 14 6 0 0.275204 1.678982 0.533894 15 1 0 0.056586 2.728061 0.248696 16 1 0 0.625296 1.656822 1.583752 17 6 0 0.746230 -1.084037 0.740673 18 1 0 1.029795 -0.811950 1.776359 19 1 0 0.890873 -2.177037 0.690019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421174 1.401422 0.000000 4 C 2.798545 2.434101 1.411161 0.000000 5 C 2.424341 2.806541 2.431963 1.398016 0.000000 6 C 1.398883 2.425190 2.799648 2.420702 1.398222 7 H 1.089488 2.156737 3.408104 3.888023 3.410327 8 H 2.158111 1.088171 2.163585 3.422422 3.894699 9 H 3.410534 3.895929 3.421347 2.161276 1.089406 10 H 2.159494 3.410302 3.888347 3.406733 2.158028 11 O 4.916601 4.207783 2.904342 2.398029 3.508161 12 S 4.855532 3.800194 2.674956 3.027103 4.285562 13 O 6.171063 5.000825 3.861335 4.251068 5.587571 14 C 4.300129 3.791406 2.496715 1.503613 2.540050 15 H 4.867740 4.618159 3.445329 2.195751 2.698524 16 H 4.848818 4.202114 2.874690 2.180349 3.267355 17 C 3.792188 2.520986 1.480951 2.480390 3.769261 18 H 4.447659 3.235828 2.158978 2.869153 4.191790 19 H 4.065092 2.676498 2.175682 3.432344 4.599453 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410493 2.482931 0.000000 9 H 2.159043 4.308034 4.984084 0.000000 10 H 1.088748 2.485622 4.307332 2.484002 0.000000 11 O 4.635509 5.964804 4.906660 3.805330 5.548422 12 S 5.053367 5.782007 4.147367 4.914918 6.073593 13 O 6.417745 7.080006 5.185683 6.157641 7.457600 14 C 3.814735 5.389380 4.659144 2.765590 4.694214 15 H 4.086941 5.938738 5.570887 2.469705 4.778381 16 H 4.477476 5.921087 4.962238 3.500457 5.375975 17 C 4.278362 4.673354 2.751720 4.639689 5.366662 18 H 4.830903 5.342495 3.460669 4.961311 5.903918 19 H 4.848488 4.757611 2.449519 5.554752 5.918658 11 12 13 14 15 11 O 0.000000 12 S 1.698797 0.000000 13 O 2.580390 1.459038 0.000000 14 C 1.431231 2.717658 3.632138 0.000000 15 H 1.992478 3.582775 4.452844 1.108918 0.000000 16 H 2.078822 3.086460 3.635328 1.106913 1.803707 17 C 2.721640 1.844726 2.641633 2.810497 3.905092 18 H 3.032126 2.463887 2.793091 2.884071 3.976502 19 H 3.692760 2.437616 2.982307 3.907980 4.995076 16 17 18 19 16 H 0.000000 17 C 2.870142 0.000000 18 H 2.509093 1.107739 0.000000 19 H 3.945601 1.103693 1.750114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152881 0.7119423 0.5848772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662368321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765115210642E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443157 0.000120317 0.000529708 2 6 -0.000315474 0.000015810 -0.000220273 3 6 -0.000076321 -0.000136921 -0.000611491 4 6 -0.000044503 -0.000104479 -0.000349350 5 6 -0.000149248 0.000008710 0.000237256 6 6 -0.000390711 0.000167524 0.000722892 7 1 -0.000041385 0.000024811 0.000083361 8 1 -0.000031882 0.000001485 -0.000035476 9 1 -0.000005663 0.000001721 0.000032502 10 1 -0.000025889 0.000019200 0.000112963 11 8 -0.000038694 -0.000209041 -0.000670921 12 16 0.001576759 0.000165846 0.000132496 13 8 0.000045659 0.000571753 0.001601333 14 6 0.000025265 -0.000146938 -0.000428166 15 1 0.000002507 -0.000011430 -0.000034293 16 1 0.000006608 -0.000013607 -0.000036953 17 6 -0.000050787 -0.000376836 -0.000857141 18 1 -0.000025439 -0.000094184 -0.000081477 19 1 -0.000017645 -0.000003742 -0.000126970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601333 RMS 0.000397839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012825393 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.87729 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915666 -1.095203 -0.262504 2 6 0 -1.656650 -1.560638 0.124878 3 6 0 -0.628059 -0.647160 0.393149 4 6 0 -0.874427 0.738265 0.288598 5 6 0 -2.138544 1.195002 -0.096317 6 6 0 -3.156346 0.278155 -0.376128 7 1 0 -3.712191 -1.805934 -0.480140 8 1 0 -1.475111 -2.629937 0.213056 9 1 0 -2.329294 2.263584 -0.188852 10 1 0 -4.137273 0.634484 -0.686221 11 8 0 1.360288 1.337038 -0.342523 12 16 0 1.880717 -0.273502 -0.475359 13 8 0 3.215026 -0.401271 0.101512 14 6 0 0.275731 1.676785 0.527299 15 1 0 0.057045 2.725959 0.242459 16 1 0 0.626953 1.654360 1.576782 17 6 0 0.745147 -1.089688 0.727514 18 1 0 1.026365 -0.827904 1.766735 19 1 0 0.887939 -2.182577 0.667152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421522 1.401575 0.000000 4 C 2.798567 2.433852 1.411039 0.000000 5 C 2.424166 2.806191 2.432016 1.398128 0.000000 6 C 1.398910 2.425130 2.800041 2.420892 1.398151 7 H 1.089475 2.156725 3.408410 3.888035 3.410177 8 H 2.157953 1.088178 2.163639 3.422180 3.894357 9 H 3.410382 3.895581 3.421309 2.161295 1.089410 10 H 2.159556 3.410269 3.888732 3.406935 2.158028 11 O 4.919958 4.209146 2.903753 2.398081 3.510358 12 S 4.870912 3.811820 2.681023 3.032840 4.295886 13 O 6.180568 5.007784 3.861970 4.249372 5.589985 14 C 4.300317 3.791695 2.497109 1.503550 2.539633 15 H 4.867575 4.617954 3.445288 2.195609 2.698001 16 H 4.846981 4.202271 2.876289 2.180089 3.264696 17 C 3.792324 2.520634 1.480988 2.481346 3.770170 18 H 4.441719 3.229731 2.157898 2.872418 4.192823 19 H 4.063748 2.675033 2.175048 3.432281 4.598970 6 7 8 9 10 6 C 0.000000 7 H 2.159447 0.000000 8 H 3.410379 2.482746 0.000000 9 H 2.158938 4.307926 4.983744 0.000000 10 H 1.088736 2.485721 4.307233 2.483974 0.000000 11 O 4.639218 5.968857 4.907652 3.807245 5.552917 12 S 5.068153 5.799051 4.157918 4.923727 6.089754 13 O 6.425273 7.092089 5.193917 6.158347 7.466566 14 C 3.814643 5.389600 4.659619 2.764663 4.693999 15 H 4.086597 5.938632 5.570816 2.468691 4.777972 16 H 4.474500 5.918846 4.963227 3.496858 5.372074 17 C 4.279097 4.673254 2.750742 4.640727 5.367443 18 H 4.828074 5.334688 3.452336 4.964078 5.900740 19 H 4.847667 4.755978 2.447517 5.554428 5.917787 11 12 13 14 15 11 O 0.000000 12 S 1.697743 0.000000 13 O 2.580492 1.459275 0.000000 14 C 1.431182 2.717521 3.624784 0.000000 15 H 1.992423 3.582990 4.446603 1.108930 0.000000 16 H 2.078992 3.082184 3.619415 1.106922 1.803757 17 C 2.722568 1.844608 2.639336 2.813149 3.907419 18 H 3.040963 2.462573 2.783024 2.893634 3.986596 19 H 3.691917 2.436290 2.984683 3.910119 4.996447 16 17 18 19 16 H 0.000000 17 C 2.874895 0.000000 18 H 2.521358 1.107969 0.000000 19 H 3.951914 1.103830 1.750252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233101 0.7100464 0.5832570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123718883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000178 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767146829589E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388127 0.000117224 0.000465881 2 6 -0.000280816 0.000018210 -0.000228564 3 6 -0.000066181 -0.000121154 -0.000562075 4 6 -0.000041911 -0.000092465 -0.000298292 5 6 -0.000135147 0.000014618 0.000264972 6 6 -0.000350663 0.000159909 0.000686121 7 1 -0.000036449 0.000022478 0.000072108 8 1 -0.000028549 0.000002200 -0.000037117 9 1 -0.000005202 0.000001763 0.000036443 10 1 -0.000021826 0.000017635 0.000106806 11 8 -0.000077496 -0.000226577 -0.000706343 12 16 0.001475221 0.000131603 0.000143449 13 8 -0.000009941 0.000558109 0.001532485 14 6 0.000035855 -0.000137573 -0.000409884 15 1 0.000003217 -0.000010702 -0.000032409 16 1 0.000010805 -0.000012600 -0.000036924 17 6 -0.000042725 -0.000352689 -0.000799521 18 1 -0.000023389 -0.000088737 -0.000078217 19 1 -0.000016678 -0.000001252 -0.000118919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532485 RMS 0.000376826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013526723 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.14657 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922147 -1.093171 -0.255355 2 6 0 -1.660642 -1.560645 0.121158 3 6 0 -0.628876 -0.648988 0.384186 4 6 0 -0.874617 0.736757 0.284132 5 6 0 -2.140803 1.195606 -0.091769 6 6 0 -3.162007 0.280682 -0.365036 7 1 0 -3.721307 -1.802583 -0.467504 8 1 0 -1.479757 -2.630345 0.205828 9 1 0 -2.330726 2.264579 -0.181469 10 1 0 -4.144891 0.638757 -0.666769 11 8 0 1.358996 1.334279 -0.351448 12 16 0 1.889101 -0.272728 -0.474847 13 8 0 3.215973 -0.394499 0.120772 14 6 0 0.276454 1.674617 0.520627 15 1 0 0.057668 2.723883 0.236187 16 1 0 0.629459 1.651970 1.569504 17 6 0 0.744122 -1.095281 0.714542 18 1 0 1.023096 -0.843796 1.757148 19 1 0 0.885025 -2.187971 0.644486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421859 1.401728 0.000000 4 C 2.798582 2.433609 1.410918 0.000000 5 C 2.423997 2.805853 2.432075 1.398239 0.000000 6 C 1.398941 2.425070 2.800424 2.421070 1.398077 7 H 1.089463 2.156710 3.408707 3.888040 3.410030 8 H 2.157795 1.088185 2.163697 3.421944 3.894027 9 H 3.410238 3.895245 3.421277 2.161314 1.089413 10 H 2.159615 3.410232 3.889107 3.407126 2.158025 11 O 4.922390 4.209769 2.902782 2.397919 3.512158 12 S 4.885633 3.822909 2.686953 3.038626 4.306145 13 O 6.189195 5.014108 3.862256 4.247276 5.591839 14 C 4.300447 3.791943 2.497475 1.503487 2.539215 15 H 4.867321 4.617684 3.445216 2.195478 2.697492 16 H 4.845597 4.202756 2.877984 2.179916 3.262276 17 C 3.792391 2.520229 1.481025 2.482324 3.771087 18 H 4.435910 3.223784 2.156847 2.875628 4.193795 19 H 4.062371 2.673543 2.174424 3.432234 4.598511 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410268 2.482562 0.000000 9 H 2.158836 4.307823 4.983415 0.000000 10 H 1.088724 2.485813 4.307132 2.483950 0.000000 11 O 4.642167 5.971838 4.907883 3.808989 5.556612 12 S 5.082520 5.815255 4.167839 4.932640 6.105464 13 O 6.431991 7.103142 5.201550 6.158565 7.474634 14 C 3.814507 5.389751 4.660050 2.763762 4.693741 15 H 4.086198 5.938412 5.570669 2.467757 4.777508 16 H 4.471922 5.917136 4.964536 3.493406 5.368606 17 C 4.279790 4.673068 2.749699 4.641787 5.368179 18 H 4.825267 5.327074 3.444216 4.966724 5.897577 19 H 4.846839 4.754297 2.445467 5.554139 5.916910 11 12 13 14 15 11 O 0.000000 12 S 1.696676 0.000000 13 O 2.580704 1.459514 0.000000 14 C 1.431167 2.717305 3.616891 0.000000 15 H 1.992427 3.583210 4.439878 1.108933 0.000000 16 H 2.079232 3.077422 3.602349 1.106918 1.803795 17 C 2.723448 1.844510 2.636989 2.815786 3.909739 18 H 3.050084 2.461277 2.772779 2.903250 3.996712 19 H 3.690904 2.435001 2.987329 3.912197 4.997753 16 17 18 19 16 H 0.000000 17 C 2.879496 0.000000 18 H 2.533576 1.108196 0.000000 19 H 3.958044 1.103962 1.750396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310053 0.7082773 0.5817625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653658285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769069254839E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340744 0.000114416 0.000410000 2 6 -0.000251040 0.000020011 -0.000234329 3 6 -0.000057168 -0.000107814 -0.000517728 4 6 -0.000038328 -0.000082450 -0.000255104 5 6 -0.000120855 0.000019054 0.000285515 6 6 -0.000314650 0.000152399 0.000651467 7 1 -0.000032252 0.000020499 0.000062363 8 1 -0.000025762 0.000002914 -0.000038288 9 1 -0.000004511 0.000001606 0.000039392 10 1 -0.000018158 0.000016166 0.000101113 11 8 -0.000105918 -0.000241118 -0.000726874 12 16 0.001378597 0.000100046 0.000154295 13 8 -0.000058856 0.000549408 0.001460870 14 6 0.000045053 -0.000129282 -0.000393106 15 1 0.000003868 -0.000010133 -0.000030886 16 1 0.000014008 -0.000011571 -0.000036954 17 6 -0.000035836 -0.000331301 -0.000745449 18 1 -0.000021664 -0.000083654 -0.000074976 19 1 -0.000015784 0.000000804 -0.000111322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460870 RMS 0.000357254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014250014 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.41586 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928202 -1.091103 -0.248715 2 6 0 -1.664372 -1.560597 0.117149 3 6 0 -0.629620 -0.650740 0.375456 4 6 0 -0.874761 0.735324 0.280108 5 6 0 -2.142976 1.196281 -0.086677 6 6 0 -3.167365 0.283254 -0.353917 7 1 0 -3.729787 -1.799215 -0.455944 8 1 0 -1.484087 -2.630699 0.198016 9 1 0 -2.332154 2.265651 -0.173177 10 1 0 -4.152120 0.643059 -0.647332 11 8 0 1.357317 1.331217 -0.361062 12 16 0 1.897315 -0.272114 -0.474255 13 8 0 3.216418 -0.387453 0.140188 14 6 0 0.277360 1.672476 0.513878 15 1 0 0.058452 2.721823 0.229841 16 1 0 0.632708 1.649679 1.561947 17 6 0 0.743147 -1.100831 0.701770 18 1 0 1.019962 -0.859622 1.747615 19 1 0 0.882129 -2.193230 0.622045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422187 1.401882 0.000000 4 C 2.798591 2.433371 1.410801 0.000000 5 C 2.423832 2.805527 2.432139 1.398350 0.000000 6 C 1.398972 2.425011 2.800800 2.421237 1.398001 7 H 1.089452 2.156691 3.408997 3.888038 3.409886 8 H 2.157636 1.088191 2.163755 3.421715 3.893708 9 H 3.410100 3.894919 3.421251 2.161334 1.089415 10 H 2.159673 3.410194 3.889475 3.407307 2.158019 11 O 4.924015 4.209736 2.901470 2.397573 3.513623 12 S 4.899717 3.833479 2.692725 3.044405 4.316289 13 O 6.196994 5.019852 3.862212 4.244756 5.593102 14 C 4.300529 3.792160 2.497821 1.503424 2.538791 15 H 4.866983 4.617352 3.445117 2.195356 2.696989 16 H 4.844632 4.203556 2.879784 2.179820 3.260054 17 C 3.792403 2.519784 1.481065 2.483323 3.772013 18 H 4.430227 3.217985 2.155822 2.878785 4.194704 19 H 4.060977 2.672042 2.173814 3.432203 4.598079 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410158 2.482378 0.000000 9 H 2.158737 4.307723 4.983096 0.000000 10 H 1.088712 2.485899 4.307029 2.483930 0.000000 11 O 4.644462 5.973879 4.907435 3.810599 5.559623 12 S 5.096459 5.830665 4.177170 4.941590 6.120716 13 O 6.437910 7.113243 5.208671 6.158232 7.481811 14 C 3.814333 5.389845 4.660449 2.762873 4.693443 15 H 4.085742 5.938084 5.570452 2.466883 4.776987 16 H 4.469699 5.915921 4.966162 3.490055 5.365517 17 C 4.280452 4.672814 2.748607 4.642867 5.368880 18 H 4.822479 5.319645 3.436310 4.969251 5.894425 19 H 4.846017 4.752587 2.443391 5.553883 5.916039 11 12 13 14 15 11 O 0.000000 12 S 1.695607 0.000000 13 O 2.580957 1.459753 0.000000 14 C 1.431182 2.717001 3.608464 0.000000 15 H 1.992486 3.583410 4.432650 1.108930 0.000000 16 H 2.079528 3.072236 3.584252 1.106906 1.803821 17 C 2.724274 1.844426 2.634645 2.818421 3.912059 18 H 3.059428 2.460004 2.762460 2.912917 4.006855 19 H 3.689719 2.433755 2.990305 3.914222 4.999002 16 17 18 19 16 H 0.000000 17 C 2.883991 0.000000 18 H 2.545787 1.108422 0.000000 19 H 3.964035 1.104087 1.750547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383799 0.7066288 0.5803880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248289895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770890676631E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299918 0.000111569 0.000361583 2 6 -0.000225516 0.000021351 -0.000237301 3 6 -0.000049224 -0.000096454 -0.000477875 4 6 -0.000034163 -0.000074120 -0.000218901 5 6 -0.000106795 0.000022067 0.000299433 6 6 -0.000282198 0.000144845 0.000618514 7 1 -0.000028649 0.000018826 0.000054022 8 1 -0.000023430 0.000003606 -0.000038960 9 1 -0.000003679 0.000001283 0.000041436 10 1 -0.000014850 0.000014767 0.000095779 11 8 -0.000125477 -0.000252167 -0.000734311 12 16 0.001287144 0.000072596 0.000164280 13 8 -0.000101641 0.000542267 0.001387729 14 6 0.000052648 -0.000121741 -0.000377450 15 1 0.000004425 -0.000009668 -0.000029646 16 1 0.000016323 -0.000010528 -0.000036940 17 6 -0.000029862 -0.000312132 -0.000695273 18 1 -0.000020194 -0.000078938 -0.000071877 19 1 -0.000014943 0.000002572 -0.000104244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387729 RMS 0.000338801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015003058 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.68515 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933875 -1.089003 -0.242534 2 6 0 -1.667869 -1.560501 0.112885 3 6 0 -0.630293 -0.652429 0.366941 4 6 0 -0.874846 0.733951 0.276468 5 6 0 -2.145044 1.197011 -0.081112 6 6 0 -3.172433 0.285862 -0.342780 7 1 0 -3.737704 -1.795832 -0.445349 8 1 0 -1.488149 -2.631004 0.189688 9 1 0 -2.333539 2.266783 -0.164091 10 1 0 -4.158977 0.647382 -0.627915 11 8 0 1.355331 1.327874 -0.371242 12 16 0 1.905351 -0.271651 -0.473582 13 8 0 3.216373 -0.380120 0.159691 14 6 0 0.278437 1.670364 0.507050 15 1 0 0.059385 2.719771 0.223381 16 1 0 0.636592 1.647511 1.554140 17 6 0 0.742220 -1.106349 0.689193 18 1 0 1.016939 -0.875397 1.738137 19 1 0 0.879250 -2.198368 0.599821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422508 1.402035 0.000000 4 C 2.798593 2.433137 1.410688 0.000000 5 C 2.423669 2.805210 2.432210 1.398459 0.000000 6 C 1.399004 2.424953 2.801172 2.421395 1.397924 7 H 1.089441 2.156670 3.409280 3.888030 3.409743 8 H 2.157476 1.088198 2.163815 3.421490 3.893397 9 H 3.409964 3.894603 3.421233 2.161353 1.089416 10 H 2.159729 3.410154 3.889840 3.407480 2.158012 11 O 4.924952 4.209136 2.899865 2.397075 3.514815 12 S 4.913202 3.843563 2.698326 3.050133 4.326280 13 O 6.204019 5.025068 3.861857 4.241800 5.593757 14 C 4.300573 3.792355 2.498156 1.503362 2.538356 15 H 4.866563 4.616962 3.444995 2.195241 2.696482 16 H 4.844046 4.204652 2.881695 2.179790 3.257989 17 C 3.792373 2.519308 1.481108 2.484341 3.772947 18 H 4.424660 3.212320 2.154824 2.881897 4.195554 19 H 4.059578 2.670542 2.173219 3.432187 4.597675 6 7 8 9 10 6 C 0.000000 7 H 2.159514 0.000000 8 H 3.410050 2.482193 0.000000 9 H 2.158639 4.307624 4.982786 0.000000 10 H 1.088701 2.485980 4.306926 2.483912 0.000000 11 O 4.646208 5.975119 4.906398 3.812115 5.562064 12 S 5.109973 5.845340 4.185966 4.950517 6.135513 13 O 6.443046 7.122465 5.215353 6.157308 7.488115 14 C 3.814126 5.389894 4.660826 2.761985 4.693109 15 H 4.085229 5.937655 5.570169 2.466052 4.776408 16 H 4.467781 5.915153 4.968093 3.486759 5.362752 17 C 4.281089 4.672504 2.747476 4.643964 5.369551 18 H 4.819707 5.312386 3.428602 4.971666 5.891279 19 H 4.845206 4.750861 2.441303 5.553660 5.915181 11 12 13 14 15 11 O 0.000000 12 S 1.694543 0.000000 13 O 2.581203 1.459992 0.000000 14 C 1.431222 2.716600 3.599529 0.000000 15 H 1.992594 3.583568 4.424924 1.108921 0.000000 16 H 2.079868 3.066691 3.565255 1.106886 1.803837 17 C 2.725044 1.844353 2.632340 2.821064 3.914388 18 H 3.068940 2.458758 2.752145 2.922646 4.017042 19 H 3.688360 2.432553 2.993641 3.916206 5.000197 16 17 18 19 16 H 0.000000 17 C 2.888432 0.000000 18 H 2.558044 1.108645 0.000000 19 H 3.969937 1.104206 1.750707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454404 0.7050935 0.5791265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902767287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772617217891E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264713 0.000108546 0.000320022 2 6 -0.000203584 0.000022325 -0.000237448 3 6 -0.000042273 -0.000086793 -0.000441989 4 6 -0.000029762 -0.000067109 -0.000188891 5 6 -0.000093168 0.000023765 0.000307387 6 6 -0.000252925 0.000137100 0.000586905 7 1 -0.000025524 0.000017403 0.000046956 8 1 -0.000021473 0.000004264 -0.000039131 9 1 -0.000002764 0.000000834 0.000042645 10 1 -0.000011850 0.000013415 0.000090733 11 8 -0.000137424 -0.000259517 -0.000730364 12 16 0.001200935 0.000049787 0.000173127 13 8 -0.000139005 0.000534571 0.001313726 14 6 0.000058532 -0.000114701 -0.000362585 15 1 0.000004863 -0.000009269 -0.000028626 16 1 0.000017852 -0.000009476 -0.000036803 17 6 -0.000024634 -0.000294746 -0.000648964 18 1 -0.000018937 -0.000074576 -0.000069009 19 1 -0.000014145 0.000004176 -0.000097690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313726 RMS 0.000321182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015812818 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.95446 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939207 -1.086878 -0.236754 2 6 0 -1.671164 -1.560362 0.108402 3 6 0 -0.630900 -0.654066 0.358616 4 6 0 -0.874865 0.732625 0.273152 5 6 0 -2.146992 1.197782 -0.075142 6 6 0 -3.177227 0.288494 -0.331630 7 1 0 -3.745129 -1.792435 -0.435596 8 1 0 -1.491989 -2.631262 0.180918 9 1 0 -2.334848 2.267955 -0.154326 10 1 0 -4.165482 0.651717 -0.608517 11 8 0 1.353114 1.324279 -0.381871 12 16 0 1.913209 -0.271322 -0.472829 13 8 0 3.215848 -0.372502 0.179227 14 6 0 0.279664 1.668279 0.500138 15 1 0 0.060451 2.717720 0.216773 16 1 0 0.641000 1.645490 1.546111 17 6 0 0.741336 -1.111847 0.676791 18 1 0 1.014008 -0.891145 1.728705 19 1 0 0.876386 -2.203396 0.577780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422824 1.402188 0.000000 4 C 2.798590 2.432905 1.410579 0.000000 5 C 2.423509 2.804900 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801543 2.421546 1.397846 7 H 1.089431 2.156646 3.409558 3.888016 3.409600 8 H 2.157317 1.088204 2.163875 3.421269 3.893093 9 H 3.409831 3.894293 3.421221 2.161372 1.089417 10 H 2.159784 3.410115 3.890204 3.407645 2.158003 11 O 4.925318 4.208062 2.898013 2.396456 3.515797 12 S 4.926135 3.853205 2.703753 3.055774 4.336088 13 O 6.210320 5.029803 3.861208 4.238403 5.593796 14 C 4.300586 3.792534 2.498488 1.503300 2.537908 15 H 4.866066 4.616517 3.444855 2.195131 2.695966 16 H 4.843792 4.206019 2.883718 2.179814 3.256041 17 C 3.792306 2.518807 1.481158 2.485378 3.773888 18 H 4.419191 3.206771 2.153850 2.884978 4.196356 19 H 4.058181 2.669048 2.172640 3.432185 4.597297 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409943 2.482008 0.000000 9 H 2.158542 4.307526 4.982482 0.000000 10 H 1.088689 2.486056 4.306823 2.483896 0.000000 11 O 4.647511 5.975691 4.904859 3.813576 5.564046 12 S 5.123072 5.859349 4.194290 4.959371 6.149870 13 O 6.447425 7.130878 5.221659 6.155769 7.493570 14 C 3.813888 5.389908 4.661192 2.761088 4.692743 15 H 4.084659 5.937132 5.569826 2.465250 4.775770 16 H 4.466117 5.914780 4.970311 3.483478 5.360249 17 C 4.281705 4.672149 2.746315 4.645076 5.370198 18 H 4.816947 5.305272 3.421062 4.973988 5.888135 19 H 4.844411 4.749129 2.439214 5.553466 5.914338 11 12 13 14 15 11 O 0.000000 12 S 1.693495 0.000000 13 O 2.581409 1.460233 0.000000 14 C 1.431283 2.716098 3.590118 0.000000 15 H 1.992745 3.583663 4.416720 1.108908 0.000000 16 H 2.080239 3.060850 3.545491 1.106861 1.803844 17 C 2.725757 1.844287 2.630097 2.823730 3.916734 18 H 3.078575 2.457539 2.741893 2.932454 4.027296 19 H 3.686826 2.431396 2.997349 3.918159 5.001346 16 17 18 19 16 H 0.000000 17 C 2.892869 0.000000 18 H 2.570407 1.108866 0.000000 19 H 3.975801 1.104319 1.750877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521943 0.7036633 0.5779698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611707875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774253227265E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234230 0.000105187 0.000284633 2 6 -0.000184732 0.000022998 -0.000234917 3 6 -0.000036208 -0.000078504 -0.000409547 4 6 -0.000025371 -0.000061178 -0.000164289 5 6 -0.000080159 0.000024285 0.000309993 6 6 -0.000226456 0.000129175 0.000556364 7 1 -0.000022784 0.000016178 0.000041025 8 1 -0.000019824 0.000004872 -0.000038831 9 1 -0.000001814 0.000000297 0.000043104 10 1 -0.000009114 0.000012097 0.000085915 11 8 -0.000142888 -0.000263154 -0.000716685 12 16 0.001119721 0.000031613 0.000180750 13 8 -0.000171461 0.000525023 0.001239268 14 6 0.000062704 -0.000107980 -0.000348219 15 1 0.000005171 -0.000008907 -0.000027767 16 1 0.000018699 -0.000008418 -0.000036479 17 6 -0.000020014 -0.000278761 -0.000606271 18 1 -0.000017859 -0.000070535 -0.000066422 19 1 -0.000013381 0.000005711 -0.000091626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239268 RMS 0.000304149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016705641 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.22378 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944242 -1.084731 -0.231312 2 6 0 -1.674287 -1.560187 0.103737 3 6 0 -0.631444 -0.655662 0.350453 4 6 0 -0.874809 0.731333 0.270101 5 6 0 -2.148813 1.198581 -0.068834 6 6 0 -3.181764 0.291142 -0.320469 7 1 0 -3.752132 -1.789027 -0.426556 8 1 0 -1.495649 -2.631476 0.171779 9 1 0 -2.336057 2.269152 -0.143991 10 1 0 -4.171654 0.656051 -0.589131 11 8 0 1.350735 1.320463 -0.392841 12 16 0 1.920894 -0.271107 -0.471996 13 8 0 3.214855 -0.364615 0.198756 14 6 0 0.281025 1.666225 0.493139 15 1 0 0.061633 2.715668 0.209985 16 1 0 0.645825 1.643634 1.537882 17 6 0 0.740490 -1.117339 0.664535 18 1 0 1.011149 -0.906897 1.719299 19 1 0 0.873537 -2.208323 0.555872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423136 1.402340 0.000000 4 C 2.798581 2.432675 1.410474 0.000000 5 C 2.423348 2.804595 2.432371 1.398673 0.000000 6 C 1.399068 2.424842 2.801912 2.421691 1.397767 7 H 1.089422 2.156622 3.409832 3.887998 3.409457 8 H 2.157157 1.088210 2.163935 3.421051 3.892795 9 H 3.409699 3.893989 3.421216 2.161390 1.089418 10 H 2.159837 3.410077 3.890566 3.407805 2.157993 11 O 4.925228 4.206601 2.895961 2.395748 3.516628 12 S 4.938568 3.862450 2.709009 3.061298 4.345692 13 O 6.215948 5.034097 3.860277 4.234565 5.593222 14 C 4.300574 3.792706 2.498824 1.503237 2.537444 15 H 4.865497 4.616020 3.444699 2.195023 2.695435 16 H 4.843821 4.207631 2.885856 2.179883 3.254169 17 C 3.792210 2.518285 1.481214 2.486434 3.774836 18 H 4.413800 3.201312 2.152898 2.888046 4.197121 19 H 4.056791 2.667567 2.172077 3.432193 4.596939 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409837 2.481822 0.000000 9 H 2.158447 4.307428 4.982184 0.000000 10 H 1.088678 2.486129 4.306719 2.483881 0.000000 11 O 4.648472 5.975727 4.902909 3.815019 5.565676 12 S 5.135777 5.872764 4.202208 4.968111 6.163805 13 O 6.451074 7.138548 5.227642 6.153603 7.498203 14 C 3.813624 5.389895 4.661553 2.760176 4.692347 15 H 4.084034 5.936520 5.569429 2.464466 4.775074 16 H 4.464655 5.914745 4.972797 3.480171 5.357949 17 C 4.282304 4.671755 2.745130 4.646200 5.370824 18 H 4.814196 5.298273 3.413653 4.976236 5.884990 19 H 4.843631 4.747397 2.437135 5.553294 5.913512 11 12 13 14 15 11 O 0.000000 12 S 1.692466 0.000000 13 O 2.581554 1.460475 0.000000 14 C 1.431360 2.715495 3.580270 0.000000 15 H 1.992932 3.583682 4.408070 1.108891 0.000000 16 H 2.080632 3.054774 3.525087 1.106832 1.803843 17 C 2.726412 1.844225 2.627932 2.826432 3.919108 18 H 3.088299 2.456347 2.731747 2.942365 4.037647 19 H 3.685119 2.430283 3.001427 3.920093 5.002450 16 17 18 19 16 H 0.000000 17 C 2.897355 0.000000 18 H 2.582941 1.109085 0.000000 19 H 3.981679 1.104425 1.751059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586488 0.7023300 0.5769093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369505560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775801616015E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207702 0.000101435 0.000254671 2 6 -0.000168462 0.000023420 -0.000229927 3 6 -0.000030934 -0.000071342 -0.000380039 4 6 -0.000021192 -0.000056088 -0.000144342 5 6 -0.000067858 0.000023797 0.000307901 6 6 -0.000202466 0.000121067 0.000526631 7 1 -0.000020355 0.000015099 0.000036089 8 1 -0.000018425 0.000005418 -0.000038100 9 1 -0.000000864 -0.000000294 0.000042896 10 1 -0.000006601 0.000010805 0.000081277 11 8 -0.000142918 -0.000263210 -0.000694859 12 16 0.001043109 0.000017755 0.000187161 13 8 -0.000199404 0.000512885 0.001164608 14 6 0.000065223 -0.000101451 -0.000334077 15 1 0.000005348 -0.000008560 -0.000027013 16 1 0.000018966 -0.000007363 -0.000035926 17 6 -0.000015888 -0.000263853 -0.000566815 18 1 -0.000016932 -0.000066770 -0.000064143 19 1 -0.000012646 0.000007251 -0.000085994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164608 RMS 0.000287509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017708140 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 10.49310 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949018 -1.082569 -0.226147 2 6 0 -1.677265 -1.559980 0.098926 3 6 0 -0.631930 -0.657227 0.342424 4 6 0 -0.874674 0.730065 0.267256 5 6 0 -2.150501 1.199392 -0.062251 6 6 0 -3.186064 0.293793 -0.309295 7 1 0 -3.758774 -1.785611 -0.418101 8 1 0 -1.499168 -2.631649 0.162341 9 1 0 -2.337145 2.270357 -0.133191 10 1 0 -4.177517 0.660375 -0.569747 11 8 0 1.348257 1.316458 -0.404057 12 16 0 1.928413 -0.270985 -0.471085 13 8 0 3.213406 -0.356481 0.218250 14 6 0 0.282499 1.664204 0.486047 15 1 0 0.062912 2.713610 0.202986 16 1 0 0.650969 1.641959 1.529477 17 6 0 0.739679 -1.122836 0.652392 18 1 0 1.008347 -0.922692 1.709894 19 1 0 0.870700 -2.213158 0.534035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423445 1.402490 0.000000 4 C 2.798569 2.432446 1.410374 0.000000 5 C 2.423187 2.804294 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802281 2.421831 1.397688 7 H 1.089413 2.156596 3.410103 3.887978 3.409313 8 H 2.156997 1.088216 2.163995 3.420836 3.892500 9 H 3.409566 3.893688 3.421216 2.161407 1.089419 10 H 2.159890 3.410038 3.890928 3.407962 2.157982 11 O 4.924789 4.204838 2.893753 2.394982 3.517362 12 S 4.950555 3.871348 2.714100 3.066683 4.355077 13 O 6.220945 5.037987 3.859077 4.230294 5.592041 14 C 4.300544 3.792875 2.499170 1.503175 2.536961 15 H 4.864859 4.615476 3.444531 2.194915 2.694885 16 H 4.844086 4.209461 2.888110 2.179986 3.252337 17 C 3.792088 2.517744 1.481277 2.487510 3.775791 18 H 4.408463 3.195914 2.151965 2.891121 4.197864 19 H 4.055410 2.666100 2.171528 3.432209 4.596598 6 7 8 9 10 6 C 0.000000 7 H 2.159574 0.000000 8 H 3.409732 2.481635 0.000000 9 H 2.158351 4.307328 4.981888 0.000000 10 H 1.088667 2.486200 4.306614 2.483866 0.000000 11 O 4.649181 5.975348 4.900631 3.816474 5.567052 12 S 5.148109 5.885660 4.209784 4.976704 6.177342 13 O 6.454021 7.145534 5.233343 6.150806 7.502045 14 C 3.813335 5.389860 4.661918 2.759241 4.691921 15 H 4.083355 5.935825 5.568981 2.463689 4.774320 16 H 4.463345 5.914992 4.975528 3.476805 5.355793 17 C 4.282889 4.671328 2.743921 4.647337 5.371432 18 H 4.811449 5.291355 3.406330 4.978438 5.881841 19 H 4.842866 4.745671 2.435071 5.553140 5.912700 11 12 13 14 15 11 O 0.000000 12 S 1.691463 0.000000 13 O 2.581622 1.460719 0.000000 14 C 1.431451 2.714791 3.570028 0.000000 15 H 1.993150 3.583612 4.399012 1.108871 0.000000 16 H 2.081037 3.048519 3.504164 1.106802 1.803836 17 C 2.727014 1.844163 2.625854 2.829183 3.921517 18 H 3.098083 2.455181 2.721743 2.952404 4.048125 19 H 3.683241 2.429209 3.005868 3.922017 5.003515 16 17 18 19 16 H 0.000000 17 C 2.901937 0.000000 18 H 2.595710 1.109302 0.000000 19 H 3.987620 1.104526 1.751254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648110 0.7010855 0.5759365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170589762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777264201341E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184445 0.000097251 0.000229393 2 6 -0.000154345 0.000023630 -0.000222748 3 6 -0.000026357 -0.000065086 -0.000352987 4 6 -0.000017382 -0.000051643 -0.000128312 5 6 -0.000056324 0.000022471 0.000301733 6 6 -0.000180657 0.000112816 0.000497486 7 1 -0.000018176 0.000014124 0.000032005 8 1 -0.000017227 0.000005896 -0.000036986 9 1 0.000000064 -0.000000908 0.000042106 10 1 -0.000004274 0.000009532 0.000076775 11 8 -0.000138518 -0.000259924 -0.000666379 12 16 0.000970656 0.000007741 0.000192410 13 8 -0.000223148 0.000497785 0.001089915 14 6 0.000066206 -0.000095026 -0.000319926 15 1 0.000005401 -0.000008214 -0.000026310 16 1 0.000018751 -0.000006325 -0.000035124 17 6 -0.000012158 -0.000249735 -0.000530151 18 1 -0.000016134 -0.000063234 -0.000062175 19 1 -0.000011934 0.000008852 -0.000080726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089915 RMS 0.000271120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018850654 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 10.76242 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953570 -1.080397 -0.221197 2 6 0 -1.680122 -1.559747 0.094001 3 6 0 -0.632363 -0.658769 0.334500 4 6 0 -0.874457 0.728811 0.264563 5 6 0 -2.152051 1.200205 -0.055450 6 6 0 -3.190143 0.296440 -0.298103 7 1 0 -3.765113 -1.782189 -0.410107 8 1 0 -1.502582 -2.631784 0.152672 9 1 0 -2.338098 2.271555 -0.122019 10 1 0 -4.183090 0.664677 -0.550351 11 8 0 1.345737 1.312296 -0.415433 12 16 0 1.935778 -0.270935 -0.470096 13 8 0 3.211511 -0.348127 0.237690 14 6 0 0.284068 1.662217 0.478856 15 1 0 0.064268 2.711545 0.195752 16 1 0 0.656340 1.640481 1.520914 17 6 0 0.738898 -1.128348 0.640322 18 1 0 1.005586 -0.938570 1.700460 19 1 0 0.867876 -2.217907 0.512202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423752 1.402641 0.000000 4 C 2.798555 2.432218 1.410276 0.000000 5 C 2.423026 2.803995 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802650 2.421970 1.397608 7 H 1.089404 2.156569 3.410372 3.887955 3.409168 8 H 2.156837 1.088222 2.164055 3.420623 3.892206 9 H 3.409432 3.893388 3.421219 2.161423 1.089420 10 H 2.159942 3.410000 3.891290 3.408115 2.157971 11 O 4.924099 4.202853 2.891431 2.394182 3.518049 12 S 4.962148 3.879946 2.719033 3.071911 4.364233 13 O 6.225353 5.041502 3.857621 4.225595 5.590265 14 C 4.300501 3.793048 2.499532 1.503113 2.536457 15 H 4.864157 4.614887 3.444352 2.194806 2.694312 16 H 4.844541 4.211483 2.890481 2.180114 3.250511 17 C 3.791944 2.517187 1.481347 2.488604 3.776751 18 H 4.403157 3.190548 2.151049 2.894222 4.198601 19 H 4.054041 2.664650 2.170992 3.432229 4.596268 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409627 2.481447 0.000000 9 H 2.158255 4.307228 4.981594 0.000000 10 H 1.088656 2.486269 4.306510 2.483852 0.000000 11 O 4.649724 5.974667 4.898105 3.817972 5.568262 12 S 5.160093 5.898106 4.217081 4.985121 6.190506 13 O 6.456292 7.151885 5.238797 6.147381 7.505126 14 C 3.813024 5.389811 4.662292 2.758278 4.691466 15 H 4.082623 5.935054 5.568487 2.462911 4.773509 16 H 4.462141 5.915468 4.978482 3.473348 5.353729 17 C 4.283459 4.670870 2.742691 4.648485 5.372021 18 H 4.808705 5.284482 3.399048 4.980618 5.878683 19 H 4.842112 4.743953 2.433028 5.552997 5.911901 11 12 13 14 15 11 O 0.000000 12 S 1.690490 0.000000 13 O 2.581606 1.460963 0.000000 14 C 1.431551 2.713988 3.559434 0.000000 15 H 1.993391 3.583447 4.389590 1.108851 0.000000 16 H 2.081445 3.042136 3.482833 1.106771 1.803825 17 C 2.727566 1.844101 2.623866 2.831995 3.923971 18 H 3.107910 2.454039 2.711905 2.962600 4.058765 19 H 3.681194 2.428174 3.010658 3.923940 5.004541 16 17 18 19 16 H 0.000000 17 C 2.906660 0.000000 18 H 2.608776 1.109518 0.000000 19 H 3.993670 1.104622 1.751463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706865 0.6999221 0.5750432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009606907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000166 -0.000158 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778642024646E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163881 0.000092637 0.000208055 2 6 -0.000141989 0.000023663 -0.000213655 3 6 -0.000022392 -0.000059554 -0.000327944 4 6 -0.000014052 -0.000047675 -0.000115501 5 6 -0.000045591 0.000020484 0.000292095 6 6 -0.000160761 0.000104462 0.000468736 7 1 -0.000016197 0.000013218 0.000028637 8 1 -0.000016187 0.000006302 -0.000035542 9 1 0.000000949 -0.000001524 0.000040816 10 1 -0.000002106 0.000008276 0.000072371 11 8 -0.000130636 -0.000253600 -0.000632626 12 16 0.000901924 0.000001022 0.000196566 13 8 -0.000242962 0.000479615 0.001015322 14 6 0.000065822 -0.000088654 -0.000305565 15 1 0.000005339 -0.000007864 -0.000025611 16 1 0.000018145 -0.000005316 -0.000034073 17 6 -0.000008737 -0.000236169 -0.000495823 18 1 -0.000015444 -0.000059875 -0.000060511 19 1 -0.000011243 0.000010551 -0.000075748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015322 RMS 0.000254889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020167703 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.03175 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957931 -1.078222 -0.216404 2 6 0 -1.682882 -1.559491 0.088996 3 6 0 -0.632747 -0.660293 0.326654 4 6 0 -0.874157 0.727565 0.261974 5 6 0 -2.153462 1.201009 -0.048482 6 6 0 -3.194016 0.299072 -0.286890 7 1 0 -3.771199 -1.778767 -0.402456 8 1 0 -1.505919 -2.631884 0.142831 9 1 0 -2.338904 2.272734 -0.110564 10 1 0 -4.188393 0.668949 -0.530932 11 8 0 1.343225 1.308009 -0.426896 12 16 0 1.943000 -0.270936 -0.469030 13 8 0 3.209179 -0.339583 0.257063 14 6 0 0.285714 1.660268 0.471562 15 1 0 0.065680 2.709472 0.188264 16 1 0 0.661857 1.639209 1.512212 17 6 0 0.738145 -1.133885 0.628288 18 1 0 1.002851 -0.954572 1.690965 19 1 0 0.865062 -2.222574 0.490302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424058 1.402790 0.000000 4 C 2.798540 2.431991 1.410182 0.000000 5 C 2.422862 2.803695 2.432642 1.398983 0.000000 6 C 1.399157 2.424680 2.803019 2.422108 1.397527 7 H 1.089396 2.156542 3.410640 3.887932 3.409022 8 H 2.156677 1.088228 2.164114 3.420411 3.891912 9 H 3.409296 3.893088 3.421225 2.161438 1.089421 10 H 2.159993 3.409962 3.891652 3.408268 2.157959 11 O 4.923246 4.200717 2.889034 2.393374 3.518731 12 S 4.973395 3.888288 2.723818 3.076971 4.373155 13 O 6.229206 5.044668 3.855917 4.220482 5.587907 14 C 4.300449 3.793228 2.499915 1.503052 2.535931 15 H 4.863395 4.614257 3.444165 2.194695 2.693716 16 H 4.845143 4.213671 2.892967 2.180259 3.248662 17 C 3.791778 2.516614 1.481424 2.489719 3.777716 18 H 4.397857 3.185184 2.150146 2.897372 4.199347 19 H 4.052684 2.663220 2.170468 3.432249 4.595943 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409521 2.481258 0.000000 9 H 2.158159 4.307125 4.981300 0.000000 10 H 1.088646 2.486337 4.306405 2.483836 0.000000 11 O 4.650174 5.973785 4.895402 3.819533 5.569382 12 S 5.171753 5.910165 4.224156 4.993342 6.203321 13 O 6.457916 7.157645 5.244029 6.143336 7.507472 14 C 3.812693 5.389751 4.662680 2.757283 4.690985 15 H 4.081841 5.934213 5.567950 2.462126 4.772642 16 H 4.460997 5.916122 4.981635 3.469773 5.351707 17 C 4.284018 4.670384 2.741440 4.649644 5.372595 18 H 4.805958 5.277619 3.391758 4.982805 5.875514 19 H 4.841367 4.742245 2.431012 5.552858 5.911110 11 12 13 14 15 11 O 0.000000 12 S 1.689548 0.000000 13 O 2.581501 1.461209 0.000000 14 C 1.431658 2.713091 3.548530 0.000000 15 H 1.993650 3.583183 4.379847 1.108829 0.000000 16 H 2.081849 3.035671 3.461194 1.106743 1.803810 17 C 2.728073 1.844034 2.621971 2.834881 3.926478 18 H 3.117766 2.452920 2.702252 2.972982 4.069597 19 H 3.678982 2.427171 3.015782 3.925870 5.005529 16 17 18 19 16 H 0.000000 17 C 2.911562 0.000000 18 H 2.622200 1.109732 0.000000 19 H 3.999870 1.104713 1.751686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762797 0.6988329 0.5742215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881559536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779935626239E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145482 0.000087598 0.000189979 2 6 -0.000131093 0.000023537 -0.000202943 3 6 -0.000018949 -0.000054563 -0.000304496 4 6 -0.000011242 -0.000044059 -0.000105256 5 6 -0.000035706 0.000017996 0.000279554 6 6 -0.000142543 0.000096079 0.000440216 7 1 -0.000014378 0.000012355 0.000025851 8 1 -0.000015269 0.000006636 -0.000033819 9 1 0.000001775 -0.000002119 0.000039116 10 1 -0.000000076 0.000007039 0.000068031 11 8 -0.000120142 -0.000244595 -0.000594871 12 16 0.000836476 -0.000002961 0.000199657 13 8 -0.000259031 0.000458449 0.000940974 14 6 0.000064234 -0.000082313 -0.000290834 15 1 0.000005179 -0.000007505 -0.000024876 16 1 0.000017236 -0.000004349 -0.000032786 17 6 -0.000005576 -0.000222960 -0.000463375 18 1 -0.000014843 -0.000056645 -0.000059135 19 1 -0.000010569 0.000012379 -0.000070989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940974 RMS 0.000238764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021695802 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.30108 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962128 -1.076048 -0.211715 2 6 0 -1.685562 -1.559217 0.083937 3 6 0 -0.633086 -0.661806 0.318860 4 6 0 -0.873774 0.726320 0.259444 5 6 0 -2.154734 1.201794 -0.041393 6 6 0 -3.197700 0.301681 -0.275650 7 1 0 -3.777074 -1.775348 -0.395042 8 1 0 -1.509205 -2.631951 0.132877 9 1 0 -2.339555 2.273882 -0.098904 10 1 0 -4.193441 0.673180 -0.511476 11 8 0 1.340765 1.303628 -0.438386 12 16 0 1.950091 -0.270971 -0.467888 13 8 0 3.206418 -0.330881 0.276361 14 6 0 0.287421 1.658360 0.464162 15 1 0 0.067132 2.707391 0.180505 16 1 0 0.667450 1.638153 1.503388 17 6 0 0.737417 -1.139455 0.616250 18 1 0 1.000133 -0.970738 1.681376 19 1 0 0.862256 -2.227159 0.468266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424365 1.402940 0.000000 4 C 2.798526 2.431765 1.410090 0.000000 5 C 2.422697 2.803393 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803389 2.422246 1.397447 7 H 1.089388 2.156515 3.410908 3.887910 3.408875 8 H 2.156517 1.088234 2.164173 3.420200 3.891616 9 H 3.409158 3.892787 3.421232 2.161453 1.089422 10 H 2.160043 3.409923 3.892014 3.408421 2.157947 11 O 4.922309 4.198494 2.886597 2.392578 3.519444 12 S 4.984342 3.896416 2.728466 3.081852 4.381840 13 O 6.232532 5.047504 3.853973 4.214964 5.584981 14 C 4.300391 3.793420 2.500323 1.502991 2.535381 15 H 4.862578 4.613589 3.443971 2.194579 2.693093 16 H 4.845854 4.216002 2.895567 2.180414 3.246764 17 C 3.791593 2.516025 1.481509 2.490855 3.778687 18 H 4.392540 3.179792 2.149254 2.900590 4.200121 19 H 4.051339 2.661810 2.169954 3.432265 4.595617 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409414 2.481068 0.000000 9 H 2.158062 4.307020 4.981004 0.000000 10 H 1.088635 2.486405 4.306299 2.483819 0.000000 11 O 4.650596 5.972792 4.892591 3.821177 5.570479 12 S 5.183110 5.921898 4.231060 5.001349 6.215811 13 O 6.458914 7.162850 5.249057 6.138683 7.509110 14 C 3.812344 5.389684 4.663087 2.756250 4.690476 15 H 4.081010 5.933306 5.567376 2.461329 4.771722 16 H 4.459878 5.916909 4.984968 3.466060 5.349683 17 C 4.284565 4.669871 2.740164 4.650814 5.373153 18 H 4.803208 5.270733 3.384414 4.985026 5.872332 19 H 4.840629 4.740551 2.429026 5.552716 5.910325 11 12 13 14 15 11 O 0.000000 12 S 1.688642 0.000000 13 O 2.581307 1.461456 0.000000 14 C 1.431768 2.712103 3.537357 0.000000 15 H 1.993920 3.582818 4.369829 1.108808 0.000000 16 H 2.082245 3.029166 3.439338 1.106716 1.803793 17 C 2.728542 1.843963 2.620169 2.837851 3.929043 18 H 3.127644 2.451821 2.692800 2.983576 4.080654 19 H 3.676608 2.426198 3.021223 3.927812 5.006477 16 17 18 19 16 H 0.000000 17 C 2.916678 0.000000 18 H 2.636033 1.109945 0.000000 19 H 4.006253 1.104800 1.751925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815927 0.6978118 0.5734646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781875279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781145267499E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128855 0.000082184 0.000174498 2 6 -0.000121334 0.000023286 -0.000190905 3 6 -0.000015962 -0.000050007 -0.000282294 4 6 -0.000009019 -0.000040670 -0.000096995 5 6 -0.000026643 0.000015160 0.000264675 6 6 -0.000125803 0.000087712 0.000411796 7 1 -0.000012683 0.000011516 0.000023543 8 1 -0.000014443 0.000006899 -0.000031860 9 1 0.000002530 -0.000002681 0.000037073 10 1 0.000001828 0.000005825 0.000063734 11 8 -0.000107841 -0.000233300 -0.000554226 12 16 0.000773911 -0.000004740 0.000201681 13 8 -0.000271509 0.000434499 0.000867030 14 6 0.000061642 -0.000076000 -0.000275618 15 1 0.000004936 -0.000007139 -0.000024072 16 1 0.000016100 -0.000003434 -0.000031286 17 6 -0.000002631 -0.000209962 -0.000432369 18 1 -0.000014314 -0.000053499 -0.000058027 19 1 -0.000009910 0.000014353 -0.000066379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867030 RMS 0.000222724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023481271 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.57041 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966185 -1.073882 -0.207083 2 6 0 -1.688179 -1.558929 0.078854 3 6 0 -0.633385 -0.663311 0.311098 4 6 0 -0.873308 0.725070 0.256935 5 6 0 -2.155867 1.202552 -0.034226 6 6 0 -3.201205 0.304260 -0.264379 7 1 0 -3.782775 -1.771937 -0.387767 8 1 0 -1.512460 -2.631988 0.122861 9 1 0 -2.340045 2.274992 -0.087110 10 1 0 -4.198250 0.677363 -0.491974 11 8 0 1.338392 1.299181 -0.449849 12 16 0 1.957060 -0.271022 -0.466669 13 8 0 3.203234 -0.322053 0.295579 14 6 0 0.289173 1.656496 0.456652 15 1 0 0.068603 2.705303 0.172467 16 1 0 0.673055 1.637319 1.494456 17 6 0 0.736710 -1.145064 0.604173 18 1 0 0.997422 -0.987105 1.671660 19 1 0 0.859459 -2.231660 0.446026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424672 1.403089 0.000000 4 C 2.798513 2.431539 1.410000 0.000000 5 C 2.422529 2.803088 2.432827 1.399186 0.000000 6 C 1.399211 2.424569 2.803759 2.422386 1.397366 7 H 1.089380 2.156488 3.411176 3.887890 3.408725 8 H 2.156356 1.088241 2.164231 3.419990 3.891317 9 H 3.409017 3.892483 3.421239 2.161467 1.089424 10 H 2.160093 3.409883 3.892376 3.408575 2.157935 11 O 4.921356 4.196243 2.884150 2.391812 3.520217 12 S 4.995029 3.904365 2.732987 3.086549 4.390284 13 O 6.235355 5.050025 3.851798 4.209056 5.581502 14 C 4.300332 3.793627 2.500760 1.502931 2.534807 15 H 4.861711 4.612887 3.443772 2.194459 2.692443 16 H 4.846639 4.218454 2.898279 2.180572 3.244795 17 C 3.791389 2.515418 1.481600 2.492014 3.779664 18 H 4.387184 3.174345 2.148372 2.903898 4.200938 19 H 4.050007 2.660421 2.169449 3.432272 4.595286 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409305 2.480878 0.000000 9 H 2.157963 4.306913 4.980706 0.000000 10 H 1.088625 2.486473 4.306192 2.483799 0.000000 11 O 4.651044 5.971765 4.889729 3.822916 5.571610 12 S 5.194186 5.933353 4.237839 5.009127 6.227994 13 O 6.459308 7.167528 5.253894 6.133436 7.510063 14 C 3.811976 5.389616 4.663517 2.755177 4.689942 15 H 4.080133 5.932340 5.566767 2.460515 4.770751 16 H 4.458749 5.917788 4.988460 3.462188 5.347619 17 C 4.285102 4.669332 2.738863 4.651996 5.373696 18 H 4.800452 5.263790 3.376970 4.987307 5.869137 19 H 4.839892 4.738870 2.427076 5.552564 5.909541 11 12 13 14 15 11 O 0.000000 12 S 1.687771 0.000000 13 O 2.581027 1.461704 0.000000 14 C 1.431880 2.711032 3.525954 0.000000 15 H 1.994197 3.582356 4.359581 1.108787 0.000000 16 H 2.082627 3.022655 3.417346 1.106694 1.803776 17 C 2.728978 1.843884 2.618458 2.840913 3.931674 18 H 3.137541 2.450741 2.683561 2.994409 4.091963 19 H 3.674073 2.425252 3.026965 3.929770 5.007384 16 17 18 19 16 H 0.000000 17 C 2.922039 0.000000 18 H 2.650324 1.110158 0.000000 19 H 4.012848 1.104884 1.752178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866260 0.6968533 0.5727662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706444345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782271102843E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113650 0.000076441 0.000161031 2 6 -0.000112480 0.000022927 -0.000177809 3 6 -0.000013358 -0.000045778 -0.000261031 4 6 -0.000007379 -0.000037429 -0.000090184 5 6 -0.000018422 0.000012111 0.000247951 6 6 -0.000110373 0.000079435 0.000383403 7 1 -0.000011082 0.000010692 0.000021604 8 1 -0.000013681 0.000007091 -0.000029722 9 1 0.000003206 -0.000003199 0.000034761 10 1 0.000003619 0.000004638 0.000059454 11 8 -0.000094436 -0.000220123 -0.000511687 12 16 0.000713914 -0.000004839 0.000202708 13 8 -0.000280584 0.000408078 0.000793616 14 6 0.000058232 -0.000069729 -0.000259854 15 1 0.000004630 -0.000006766 -0.000023176 16 1 0.000014803 -0.000002584 -0.000029605 17 6 0.000000149 -0.000197053 -0.000402440 18 1 -0.000013841 -0.000050396 -0.000057164 19 1 -0.000009266 0.000016483 -0.000061856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793616 RMS 0.000206775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025588272 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.83974 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970119 -1.071728 -0.202463 2 6 0 -1.690746 -1.558631 0.073771 3 6 0 -0.633646 -0.664810 0.303347 4 6 0 -0.872760 0.723814 0.254413 5 6 0 -2.156863 1.203278 -0.027017 6 6 0 -3.204542 0.306802 -0.253076 7 1 0 -3.788330 -1.768542 -0.380545 8 1 0 -1.515703 -2.631997 0.112833 9 1 0 -2.340369 2.276054 -0.075244 10 1 0 -4.202830 0.681488 -0.472421 11 8 0 1.336140 1.294696 -0.461243 12 16 0 1.963918 -0.271073 -0.465375 13 8 0 3.199635 -0.313132 0.314715 14 6 0 0.290957 1.654679 0.449033 15 1 0 0.070080 2.703210 0.164144 16 1 0 0.678622 1.636713 1.485433 17 6 0 0.736023 -1.150716 0.592022 18 1 0 0.994711 -1.003709 1.661783 19 1 0 0.856668 -2.236073 0.423520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424981 1.403239 0.000000 4 C 2.798504 2.431314 1.409911 0.000000 5 C 2.422359 2.802778 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804130 2.422530 1.397284 7 H 1.089372 2.156461 3.411446 3.887873 3.408575 8 H 2.156195 1.088247 2.164289 3.419779 3.891013 9 H 3.408873 3.892174 3.421245 2.161481 1.089426 10 H 2.160143 3.409842 3.892738 3.408731 2.157923 11 O 4.920447 4.194014 2.881722 2.391089 3.521076 12 S 5.005487 3.912168 2.737390 3.091058 4.398489 13 O 6.237692 5.052241 3.849396 4.202772 5.577485 14 C 4.300275 3.793854 2.501229 1.502872 2.534208 15 H 4.860799 4.612153 3.443569 2.194334 2.691767 16 H 4.847469 4.221008 2.901100 2.180729 3.242736 17 C 3.791166 2.514793 1.481698 2.493195 3.780646 18 H 4.381772 3.168817 2.147498 2.907314 4.201816 19 H 4.048686 2.659055 2.168950 3.432266 4.594942 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409195 2.480688 0.000000 9 H 2.157862 4.306803 4.980403 0.000000 10 H 1.088614 2.486543 4.306084 2.483777 0.000000 11 O 4.651565 5.970773 4.886869 3.824758 5.572821 12 S 5.204997 5.944575 4.244533 5.016667 6.239888 13 O 6.459116 7.171698 5.258546 6.127609 7.510348 14 C 3.811593 5.389548 4.663973 2.754061 4.689382 15 H 4.079214 5.931321 5.566127 2.459681 4.769731 16 H 4.457581 5.918724 4.992091 3.458146 5.345486 17 C 4.285627 4.668765 2.737533 4.653190 5.374223 18 H 4.797692 5.256763 3.369384 4.989676 5.865931 19 H 4.839155 4.737206 2.425166 5.552396 5.908756 11 12 13 14 15 11 O 0.000000 12 S 1.686936 0.000000 13 O 2.580665 1.461952 0.000000 14 C 1.431990 2.709882 3.514359 0.000000 15 H 1.994474 3.581797 4.349149 1.108768 0.000000 16 H 2.082991 3.016170 3.395288 1.106676 1.803758 17 C 2.729386 1.843797 2.616836 2.844076 3.934374 18 H 3.147456 2.449678 2.674543 3.005505 4.103549 19 H 3.671380 2.424328 3.032991 3.931746 5.008244 16 17 18 19 16 H 0.000000 17 C 2.927667 0.000000 18 H 2.665115 1.110369 0.000000 19 H 4.019680 1.104966 1.752448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913779 0.6959531 0.5721211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651645514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783313307417E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099611 0.000070450 0.000149064 2 6 -0.000104291 0.000022492 -0.000163929 3 6 -0.000011081 -0.000041828 -0.000240443 4 6 -0.000006317 -0.000034253 -0.000084391 5 6 -0.000011032 0.000008967 0.000229878 6 6 -0.000096119 0.000071290 0.000354977 7 1 -0.000009553 0.000009875 0.000019941 8 1 -0.000012961 0.000007218 -0.000027450 9 1 0.000003799 -0.000003663 0.000032243 10 1 0.000005304 0.000003485 0.000055173 11 8 -0.000080547 -0.000205458 -0.000468096 12 16 0.000656166 -0.000003752 0.000202736 13 8 -0.000286365 0.000379574 0.000720909 14 6 0.000054192 -0.000063530 -0.000243519 15 1 0.000004276 -0.000006389 -0.000022172 16 1 0.000013403 -0.000001807 -0.000027776 17 6 0.000002785 -0.000184139 -0.000373261 18 1 -0.000013416 -0.000047310 -0.000056521 19 1 -0.000008632 0.000018775 -0.000057362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720909 RMS 0.000190939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028097505 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.10908 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973947 -1.069594 -0.197819 2 6 0 -1.693274 -1.558325 0.068712 3 6 0 -0.633872 -0.666306 0.295594 4 6 0 -0.872133 0.722548 0.251851 5 6 0 -2.157722 1.203965 -0.019798 6 6 0 -3.207719 0.309301 -0.241738 7 1 0 -3.793762 -1.765168 -0.373300 8 1 0 -1.518946 -2.631983 0.102837 9 1 0 -2.340527 2.277063 -0.063362 10 1 0 -4.207190 0.685548 -0.452815 11 8 0 1.334031 1.290197 -0.472534 12 16 0 1.970674 -0.271110 -0.464005 13 8 0 3.195623 -0.304149 0.333766 14 6 0 0.292762 1.652913 0.441304 15 1 0 0.071545 2.701113 0.155531 16 1 0 0.684105 1.636338 1.476330 17 6 0 0.735354 -1.156413 0.579767 18 1 0 0.991995 -1.020582 1.651715 19 1 0 0.853884 -2.240390 0.400689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425293 1.403390 0.000000 4 C 2.798499 2.431089 1.409822 0.000000 5 C 2.422186 2.802462 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804500 2.422678 1.397202 7 H 1.089364 2.156435 3.411718 3.887861 3.408422 8 H 2.156033 1.088254 2.164346 3.419569 3.890703 9 H 3.408725 3.891860 3.421248 2.161494 1.089428 10 H 2.160193 3.409799 3.893100 3.408890 2.157911 11 O 4.919630 4.191850 2.879335 2.390422 3.522038 12 S 5.015745 3.919850 2.741684 3.095376 4.406452 13 O 6.239558 5.054159 3.846772 4.196124 5.572946 14 C 4.300221 3.794102 2.501731 1.502814 2.533583 15 H 4.859846 4.611392 3.443363 2.194203 2.691064 16 H 4.848317 4.223646 2.904027 2.180880 3.240575 17 C 3.790922 2.514149 1.481803 2.494401 3.781634 18 H 4.376285 3.163184 2.146630 2.910858 4.202771 19 H 4.047377 2.657712 2.168457 3.432242 4.594580 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409081 2.480497 0.000000 9 H 2.157759 4.306690 4.980095 0.000000 10 H 1.088604 2.486614 4.305974 2.483752 0.000000 11 O 4.652195 5.969872 4.884058 3.826709 5.574148 12 S 5.215557 5.955599 4.251173 5.023958 6.251506 13 O 6.458353 7.175376 5.263012 6.121219 7.509984 14 C 3.811195 5.389484 4.664459 2.752900 4.688796 15 H 4.078255 5.930255 5.565461 2.458826 4.768665 16 H 4.456352 5.919685 4.995846 3.453922 5.343254 17 C 4.286142 4.668171 2.736172 4.654398 5.374736 18 H 4.794929 5.249626 3.361616 4.992159 5.862717 19 H 4.838415 4.735558 2.423300 5.552205 5.907965 11 12 13 14 15 11 O 0.000000 12 S 1.686140 0.000000 13 O 2.580229 1.462200 0.000000 14 C 1.432098 2.708660 3.502608 0.000000 15 H 1.994748 3.581149 4.338575 1.108750 0.000000 16 H 2.083336 3.009737 3.373229 1.106663 1.803742 17 C 2.729772 1.843701 2.615300 2.847345 3.937147 18 H 3.157391 2.448630 2.665754 3.016885 4.115435 19 H 3.668529 2.423423 3.039285 3.933740 5.009053 16 17 18 19 16 H 0.000000 17 C 2.933584 0.000000 18 H 2.680444 1.110579 0.000000 19 H 4.026767 1.105045 1.752733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958452 0.6951075 0.5715246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614335234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784272166462E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086491 0.000064252 0.000138129 2 6 -0.000096647 0.000021986 -0.000149533 3 6 -0.000009088 -0.000038056 -0.000220361 4 6 -0.000005791 -0.000031124 -0.000079217 5 6 -0.000004491 0.000005816 0.000210866 6 6 -0.000082912 0.000063391 0.000326516 7 1 -0.000008081 0.000009063 0.000018477 8 1 -0.000012267 0.000007283 -0.000025080 9 1 0.000004300 -0.000004068 0.000029574 10 1 0.000006877 0.000002373 0.000050898 11 8 -0.000066673 -0.000189743 -0.000424208 12 16 0.000600486 -0.000001856 0.000201856 13 8 -0.000289029 0.000349408 0.000649027 14 6 0.000049664 -0.000057422 -0.000226599 15 1 0.000003894 -0.000006012 -0.000021053 16 1 0.000011956 -0.000001110 -0.000025831 17 6 0.000005337 -0.000171212 -0.000344537 18 1 -0.000013027 -0.000044193 -0.000056074 19 1 -0.000008016 0.000021225 -0.000052850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649027 RMS 0.000175258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031113111 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.37841 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977678 -1.067483 -0.193117 2 6 0 -1.695771 -1.558014 0.063699 3 6 0 -0.634067 -0.667799 0.287825 4 6 0 -0.871428 0.721272 0.249226 5 6 0 -2.158448 1.204610 -0.012598 6 6 0 -3.210742 0.311751 -0.230366 7 1 0 -3.799089 -1.761822 -0.365968 8 1 0 -1.522199 -2.631947 0.092913 9 1 0 -2.340517 2.278014 -0.051515 10 1 0 -4.211337 0.689535 -0.433156 11 8 0 1.332089 1.285707 -0.483692 12 16 0 1.977333 -0.271122 -0.462558 13 8 0 3.191205 -0.295138 0.352731 14 6 0 0.294576 1.651202 0.433467 15 1 0 0.072987 2.699017 0.146631 16 1 0 0.689468 1.636199 1.467161 17 6 0 0.734703 -1.162158 0.567379 18 1 0 0.989271 -1.037752 1.641423 19 1 0 0.851105 -2.244602 0.377480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425606 1.403542 0.000000 4 C 2.798500 2.430865 1.409733 0.000000 5 C 2.422011 2.802139 2.433086 1.399496 0.000000 6 C 1.399283 2.424383 2.804870 2.422830 1.397120 7 H 1.089357 2.156408 3.411992 3.887854 3.408268 8 H 2.155871 1.088261 2.164404 3.419358 3.890388 9 H 3.408574 3.891540 3.421248 2.161507 1.089431 10 H 2.160242 3.409753 3.893460 3.409053 2.157898 11 O 4.918946 4.189788 2.877011 2.389820 3.523117 12 S 5.025826 3.927433 2.745877 3.099504 4.414175 13 O 6.240960 5.055782 3.843929 4.189127 5.567899 14 C 4.300175 3.794374 2.502270 1.502758 2.532932 15 H 4.858859 4.610607 3.443154 2.194065 2.690336 16 H 4.849163 4.226354 2.907057 2.181021 3.238299 17 C 3.790658 2.513483 1.481915 2.495633 3.782630 18 H 4.370710 3.157426 2.145768 2.914546 4.203821 19 H 4.046081 2.656396 2.167967 3.432196 4.594196 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408965 2.480306 0.000000 9 H 2.157654 4.306575 4.979781 0.000000 10 H 1.088593 2.486688 4.305863 2.483724 0.000000 11 O 4.652965 5.969110 4.881336 3.828770 5.575621 12 S 5.225876 5.966453 4.257788 5.030992 6.262856 13 O 6.457031 7.178572 5.267291 6.114284 7.508983 14 C 3.810782 5.389426 4.664977 2.751693 4.688186 15 H 4.077259 5.929149 5.564771 2.457947 4.767557 16 H 4.455042 5.920645 4.999709 3.449508 5.340905 17 C 4.286647 4.667547 2.734776 4.655619 5.375235 18 H 4.792167 5.242355 3.353628 4.994780 5.859499 19 H 4.837667 4.733930 2.421484 5.551985 5.907166 11 12 13 14 15 11 O 0.000000 12 S 1.685380 0.000000 13 O 2.579726 1.462449 0.000000 14 C 1.432201 2.707372 3.490733 0.000000 15 H 1.995016 3.580416 4.327901 1.108735 0.000000 16 H 2.083659 3.003379 3.351224 1.106656 1.803727 17 C 2.730140 1.843596 2.613848 2.850726 3.939996 18 H 3.167349 2.447596 2.657201 3.028569 4.127641 19 H 3.665521 2.422535 3.045831 3.935752 5.009803 16 17 18 19 16 H 0.000000 17 C 2.939805 0.000000 18 H 2.696342 1.110789 0.000000 19 H 4.034122 1.105122 1.753034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000234 0.6943135 0.5709730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591824430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785148135999E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074144 0.000057941 0.000127845 2 6 -0.000089387 0.000021434 -0.000134841 3 6 -0.000007339 -0.000034464 -0.000200608 4 6 -0.000005759 -0.000027990 -0.000074342 5 6 0.000001225 0.000002744 0.000191280 6 6 -0.000070686 0.000055756 0.000298052 7 1 -0.000006646 0.000008262 0.000017131 8 1 -0.000011584 0.000007298 -0.000022659 9 1 0.000004710 -0.000004413 0.000026828 10 1 0.000008346 0.000001309 0.000046623 11 8 -0.000053255 -0.000173294 -0.000380589 12 16 0.000546713 0.000000398 0.000200026 13 8 -0.000288704 0.000318040 0.000578174 14 6 0.000044820 -0.000051454 -0.000209172 15 1 0.000003497 -0.000005643 -0.000019814 16 1 0.000010494 -0.000000501 -0.000023808 17 6 0.000007780 -0.000158233 -0.000316048 18 1 -0.000012670 -0.000041027 -0.000055810 19 1 -0.000007413 0.000023837 -0.000048269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578174 RMS 0.000159777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034778532 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.64774 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981322 -1.065403 -0.188330 2 6 0 -1.698243 -1.557702 0.058751 3 6 0 -0.634232 -0.669289 0.280032 4 6 0 -0.870649 0.719984 0.246519 5 6 0 -2.159042 1.205210 -0.005442 6 6 0 -3.213617 0.314146 -0.218963 7 1 0 -3.804320 -1.758512 -0.358494 8 1 0 -1.525467 -2.631891 0.083099 9 1 0 -2.340340 2.278904 -0.039744 10 1 0 -4.215275 0.693444 -0.413449 11 8 0 1.330327 1.281247 -0.494695 12 16 0 1.983902 -0.271099 -0.461035 13 8 0 3.186383 -0.286127 0.371610 14 6 0 0.296390 1.649550 0.425525 15 1 0 0.074392 2.696924 0.137445 16 1 0 0.694681 1.636296 1.457937 17 6 0 0.734067 -1.167950 0.554835 18 1 0 0.986537 -1.055245 1.630880 19 1 0 0.848331 -2.248695 0.353846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425923 1.403696 0.000000 4 C 2.798507 2.430642 1.409644 0.000000 5 C 2.421833 2.801809 2.433164 1.399601 0.000000 6 C 1.399305 2.424314 2.805239 2.422989 1.397037 7 H 1.089349 2.156382 3.412270 3.887854 3.408113 8 H 2.155707 1.088268 2.164461 3.419146 3.890064 9 H 3.408420 3.891213 3.421243 2.161520 1.089434 10 H 2.160292 3.409704 3.893820 3.409221 2.157886 11 O 4.918429 4.187860 2.874767 2.389291 3.524322 12 S 5.035746 3.934935 2.749975 3.103440 4.421655 13 O 6.241906 5.057109 3.840871 4.181796 5.562357 14 C 4.300138 3.794673 2.502846 1.502703 2.532255 15 H 4.857841 4.609801 3.442944 2.193921 2.689582 16 H 4.849987 4.229117 2.910188 2.181151 3.235900 17 C 3.790373 2.512795 1.482033 2.496891 3.783632 18 H 4.365035 3.151522 2.144911 2.918395 4.204981 19 H 4.044797 2.655107 2.167479 3.432123 4.593783 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408846 2.480115 0.000000 9 H 2.157546 4.306457 4.979460 0.000000 10 H 1.088582 2.486763 4.305750 2.483691 0.000000 11 O 4.653895 5.968525 4.878736 3.830939 5.577259 12 S 5.235963 5.977159 4.264399 5.037765 6.273947 13 O 6.455160 7.181288 5.271374 6.106821 7.507358 14 C 3.810356 5.389378 4.665529 2.750438 4.687552 15 H 4.076231 5.928007 5.564061 2.457044 4.766410 16 H 4.453635 5.921584 5.003665 3.444901 5.338420 17 C 4.287141 4.666894 2.733342 4.656856 5.375719 18 H 4.789409 5.234931 3.345385 4.997564 5.856282 19 H 4.836909 4.732322 2.419724 5.551729 5.906356 11 12 13 14 15 11 O 0.000000 12 S 1.684658 0.000000 13 O 2.579164 1.462697 0.000000 14 C 1.432298 2.706026 3.478765 0.000000 15 H 1.995273 3.579604 4.317164 1.108722 0.000000 16 H 2.083958 2.997116 3.329324 1.106655 1.803715 17 C 2.730495 1.843480 2.612477 2.854222 3.942921 18 H 3.177335 2.446575 2.648891 3.040575 4.140184 19 H 3.662354 2.421660 3.052618 3.937777 5.010485 16 17 18 19 16 H 0.000000 17 C 2.946344 0.000000 18 H 2.712837 1.110998 0.000000 19 H 4.041755 1.105198 1.753351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039069 0.6935688 0.5704631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581868589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785941880765E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062459 0.000051589 0.000117912 2 6 -0.000082412 0.000020856 -0.000120101 3 6 -0.000005778 -0.000031020 -0.000181103 4 6 -0.000006186 -0.000024851 -0.000069537 5 6 0.000006129 -0.000000176 0.000171478 6 6 -0.000059363 0.000048445 0.000269625 7 1 -0.000005245 0.000007476 0.000015856 8 1 -0.000010901 0.000007258 -0.000020227 9 1 0.000005028 -0.000004698 0.000024052 10 1 0.000009705 0.000000299 0.000042350 11 8 -0.000040637 -0.000156468 -0.000337752 12 16 0.000494689 0.000002708 0.000197256 13 8 -0.000285480 0.000285920 0.000508544 14 6 0.000039797 -0.000045665 -0.000191287 15 1 0.000003099 -0.000005283 -0.000018459 16 1 0.000009054 0.000000019 -0.000021737 17 6 0.000010122 -0.000145215 -0.000287581 18 1 -0.000012336 -0.000037793 -0.000055701 19 1 -0.000006826 0.000026596 -0.000043589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508544 RMS 0.000144549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039275129 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.91708 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984883 -1.063357 -0.183434 2 6 0 -1.700693 -1.557389 0.053887 3 6 0 -0.634368 -0.670775 0.272210 4 6 0 -0.869798 0.718686 0.243718 5 6 0 -2.159506 1.205761 0.001650 6 6 0 -3.216345 0.316484 -0.207532 7 1 0 -3.809465 -1.755244 -0.350833 8 1 0 -1.528756 -2.631820 0.073430 9 1 0 -2.339997 2.279732 -0.028088 10 1 0 -4.219007 0.697268 -0.393702 11 8 0 1.328760 1.276835 -0.505527 12 16 0 1.990384 -0.271032 -0.459434 13 8 0 3.181161 -0.277145 0.390400 14 6 0 0.298197 1.647961 0.417481 15 1 0 0.075751 2.694837 0.127979 16 1 0 0.699721 1.636634 1.448669 17 6 0 0.733447 -1.173786 0.542113 18 1 0 0.983793 -1.073081 1.620057 19 1 0 0.845562 -2.252657 0.329747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426243 1.403851 0.000000 4 C 2.798521 2.430420 1.409553 0.000000 5 C 2.421652 2.801471 2.433235 1.399709 0.000000 6 C 1.399327 2.424241 2.805608 2.423154 1.396954 7 H 1.089342 2.156355 3.412550 3.887861 3.407956 8 H 2.155542 1.088276 2.164518 3.418934 3.889733 9 H 3.408262 3.890878 3.421234 2.161534 1.089438 10 H 2.160341 3.409652 3.894178 3.409394 2.157873 11 O 4.918105 4.186090 2.872617 2.388840 3.525660 12 S 5.045517 3.942368 2.753983 3.107187 4.428894 13 O 6.242396 5.058138 3.837600 4.174142 5.556335 14 C 4.300111 3.795000 2.503461 1.502650 2.531553 15 H 4.856797 4.608977 3.442733 2.193771 2.688806 16 H 4.850775 4.231925 2.913415 2.181267 3.233372 17 C 3.790066 2.512082 1.482157 2.498177 3.784643 18 H 4.359251 3.145458 2.144059 2.922420 4.206268 19 H 4.043526 2.653848 2.166992 3.432017 4.593336 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408723 2.479924 0.000000 9 H 2.157436 4.306336 4.979132 0.000000 10 H 1.088572 2.486841 4.305635 2.483655 0.000000 11 O 4.655003 5.968148 4.876286 3.833214 5.579079 12 S 5.245823 5.987732 4.271020 5.044270 6.284781 13 O 6.452751 7.183527 5.275251 6.098847 7.505117 14 C 3.809918 5.389341 4.666117 2.749134 4.686893 15 H 4.075172 5.926836 5.563334 2.456117 4.765226 16 H 4.452120 5.922483 5.007703 3.440098 5.335787 17 C 4.287625 4.666209 2.731865 4.658109 5.376189 18 H 4.786662 5.227340 3.336858 5.000532 5.853076 19 H 4.836139 4.730739 2.418026 5.551431 5.905532 11 12 13 14 15 11 O 0.000000 12 S 1.683973 0.000000 13 O 2.578551 1.462944 0.000000 14 C 1.432389 2.704628 3.466734 0.000000 15 H 1.995517 3.578722 4.306403 1.108712 0.000000 16 H 2.084233 2.990963 3.307571 1.106661 1.803705 17 C 2.730841 1.843354 2.611184 2.857837 3.945924 18 H 3.187352 2.445565 2.640832 3.052916 4.153076 19 H 3.659026 2.420797 3.059631 3.939812 5.011089 16 17 18 19 16 H 0.000000 17 C 2.953209 0.000000 18 H 2.729950 1.111205 0.000000 19 H 4.049672 1.105274 1.753683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074896 0.6928717 0.5699925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582616547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786654295164E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051362 0.000045272 0.000108064 2 6 -0.000075641 0.000020269 -0.000105525 3 6 -0.000004384 -0.000027729 -0.000161781 4 6 -0.000007019 -0.000021690 -0.000064619 5 6 0.000010249 -0.000002897 0.000151760 6 6 -0.000048905 0.000041505 0.000241319 7 1 -0.000003871 0.000006709 0.000014606 8 1 -0.000010211 0.000007176 -0.000017813 9 1 0.000005256 -0.000004925 0.000021285 10 1 0.000010950 -0.000000649 0.000038092 11 8 -0.000029080 -0.000139576 -0.000296093 12 16 0.000444364 0.000004796 0.000193594 13 8 -0.000279520 0.000253493 0.000440307 14 6 0.000034707 -0.000040097 -0.000173032 15 1 0.000002711 -0.000004938 -0.000016995 16 1 0.000007661 0.000000447 -0.000019647 17 6 0.000012375 -0.000132185 -0.000259019 18 1 -0.000012024 -0.000034472 -0.000055728 19 1 -0.000006255 0.000029490 -0.000038778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444364 RMS 0.000129636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044875072 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.18641 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988365 -1.061350 -0.178413 2 6 0 -1.703123 -1.557080 0.049125 3 6 0 -0.634477 -0.672255 0.264354 4 6 0 -0.868879 0.717379 0.240812 5 6 0 -2.159843 1.206263 0.008659 6 6 0 -3.218929 0.318759 -0.196077 7 1 0 -3.814527 -1.752026 -0.342950 8 1 0 -1.532065 -2.631734 0.063936 9 1 0 -2.339492 2.280495 -0.016578 10 1 0 -4.222535 0.701003 -0.373925 11 8 0 1.327395 1.272486 -0.516172 12 16 0 1.996782 -0.270915 -0.457757 13 8 0 3.175541 -0.268219 0.409100 14 6 0 0.299989 1.646438 0.409339 15 1 0 0.077055 2.692759 0.118237 16 1 0 0.704569 1.637214 1.439366 17 6 0 0.732844 -1.179665 0.529197 18 1 0 0.981042 -1.091278 1.608928 19 1 0 0.842798 -2.256470 0.305148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426566 1.404009 0.000000 4 C 2.798544 2.430199 1.409461 0.000000 5 C 2.421470 2.801124 2.433300 1.399818 0.000000 6 C 1.399347 2.424162 2.805975 2.423326 1.396870 7 H 1.089335 2.156329 3.412834 3.887876 3.407798 8 H 2.155376 1.088284 2.164576 3.418722 3.889394 9 H 3.408101 3.890535 3.421218 2.161547 1.089442 10 H 2.160391 3.409596 3.894534 3.409572 2.157859 11 O 4.917993 4.184500 2.870572 2.388470 3.527132 12 S 5.055147 3.949739 2.757905 3.110745 4.435891 13 O 6.242433 5.058864 3.834115 4.166180 5.549845 14 C 4.300098 3.795357 2.504114 1.502600 2.530824 15 H 4.855732 4.608138 3.442521 2.193614 2.688008 16 H 4.851517 4.234768 2.916735 2.181367 3.230711 17 C 3.789736 2.511343 1.482286 2.499491 3.785664 18 H 4.353351 3.139219 2.143213 2.926633 4.207696 19 H 4.042270 2.652623 2.166505 3.431873 4.592851 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408596 2.479733 0.000000 9 H 2.157322 4.306213 4.978797 0.000000 10 H 1.088561 2.486922 4.305518 2.483615 0.000000 11 O 4.656299 5.968001 4.874010 3.835588 5.581088 12 S 5.255457 5.998181 4.277662 5.050505 6.295360 13 O 6.449809 7.185285 5.278911 6.090381 7.502270 14 C 3.809468 5.389318 4.666742 2.747780 4.686211 15 H 4.074087 5.925641 5.562593 2.455166 4.764010 16 H 4.450487 5.923329 5.011811 3.435097 5.332998 17 C 4.288100 4.665492 2.730344 4.659381 5.376645 18 H 4.783931 5.219568 3.328019 5.003705 5.849887 19 H 4.835355 4.729183 2.416398 5.551084 5.904692 11 12 13 14 15 11 O 0.000000 12 S 1.683323 0.000000 13 O 2.577896 1.463189 0.000000 14 C 1.432471 2.703184 3.454666 0.000000 15 H 1.995746 3.577776 4.295651 1.108705 0.000000 16 H 2.084483 2.984936 3.286005 1.106673 1.803699 17 C 2.731178 1.843216 2.609967 2.861571 3.949002 18 H 3.197404 2.444567 2.633029 3.065605 4.166328 19 H 3.655535 2.419945 3.066861 3.941851 5.011604 16 17 18 19 16 H 0.000000 17 C 2.960408 0.000000 18 H 2.747700 1.111411 0.000000 19 H 4.057873 1.105349 1.754032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107648 0.6922211 0.5695594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592593122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787286513574E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040797 0.000039050 0.000098114 2 6 -0.000069048 0.000019683 -0.000091298 3 6 -0.000003120 -0.000024571 -0.000142625 4 6 -0.000008199 -0.000018530 -0.000059443 5 6 0.000013601 -0.000005386 0.000132370 6 6 -0.000039274 0.000034983 0.000213237 7 1 -0.000002526 0.000005969 0.000013347 8 1 -0.000009512 0.000007054 -0.000015456 9 1 0.000005396 -0.000005095 0.000018562 10 1 0.000012077 -0.000001531 0.000033864 11 8 -0.000018766 -0.000122889 -0.000255938 12 16 0.000395714 0.000006445 0.000189074 13 8 -0.000270968 0.000221177 0.000373648 14 6 0.000029644 -0.000034797 -0.000154496 15 1 0.000002343 -0.000004612 -0.000015432 16 1 0.000006335 0.000000783 -0.000017565 17 6 0.000014534 -0.000119184 -0.000230273 18 1 -0.000011732 -0.000031053 -0.000055874 19 1 -0.000005702 0.000032504 -0.000033816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395714 RMS 0.000115108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051965789 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.45574 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991766 -1.059388 -0.173251 2 6 0 -1.705532 -1.556774 0.044478 3 6 0 -0.634560 -0.673728 0.256465 4 6 0 -0.867893 0.716064 0.237795 5 6 0 -2.160055 1.206716 0.015572 6 6 0 -3.221370 0.320968 -0.184605 7 1 0 -3.819504 -1.748865 -0.334817 8 1 0 -1.535393 -2.631637 0.054645 9 1 0 -2.338829 2.281193 -0.005240 10 1 0 -4.225858 0.704642 -0.354130 11 8 0 1.326238 1.268215 -0.526623 12 16 0 2.003096 -0.270742 -0.456001 13 8 0 3.169529 -0.259373 0.427707 14 6 0 0.301762 1.644987 0.401102 15 1 0 0.078296 2.690695 0.108227 16 1 0 0.709211 1.638038 1.430035 17 6 0 0.732255 -1.185582 0.516071 18 1 0 0.978284 -1.109847 1.597470 19 1 0 0.840038 -2.260117 0.280021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426893 1.404169 0.000000 4 C 2.798575 2.429979 1.409366 0.000000 5 C 2.421285 2.800768 2.433358 1.399931 0.000000 6 C 1.399368 2.424079 2.806340 2.423504 1.396785 7 H 1.089327 2.156303 3.413122 3.887900 3.407639 8 H 2.155209 1.088293 2.164634 3.418508 3.889046 9 H 3.407937 3.890183 3.421196 2.161562 1.089447 10 H 2.160441 3.409536 3.894888 3.409756 2.157846 11 O 4.918106 4.183103 2.868641 2.388183 3.528739 12 S 5.064638 3.957055 2.761745 3.114116 4.442645 13 O 6.242013 5.059282 3.830419 4.157923 5.542900 14 C 4.300099 3.795745 2.504807 1.502551 2.530071 15 H 4.854650 4.607288 3.442307 2.193452 2.687191 16 H 4.852202 4.237638 2.920145 2.181452 3.227915 17 C 3.789383 2.510576 1.482422 2.500834 3.786694 18 H 4.347332 3.132794 2.142373 2.931047 4.209280 19 H 4.041031 2.651434 2.166017 3.431686 4.592323 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408465 2.479542 0.000000 9 H 2.157205 4.306088 4.978453 0.000000 10 H 1.088550 2.487006 4.305399 2.483569 0.000000 11 O 4.657788 5.968101 4.871925 3.838057 5.583291 12 S 5.264867 6.008512 4.284331 5.056468 6.305682 13 O 6.446341 7.186558 5.282339 6.081441 7.498823 14 C 3.809007 5.389308 4.667406 2.746378 4.685506 15 H 4.072978 5.924427 5.561842 2.454192 4.762764 16 H 4.448730 5.924110 5.015981 3.429900 5.330045 17 C 4.288566 4.664742 2.728776 4.660671 5.377089 18 H 4.781225 5.211607 3.318844 5.007102 5.846727 19 H 4.834555 4.727657 2.414849 5.550682 5.903834 11 12 13 14 15 11 O 0.000000 12 S 1.682710 0.000000 13 O 2.577206 1.463432 0.000000 14 C 1.432544 2.701700 3.442584 0.000000 15 H 1.995957 3.576775 4.284938 1.108701 0.000000 16 H 2.084707 2.979045 3.264659 1.106692 1.803696 17 C 2.731510 1.843067 2.608826 2.865426 3.952155 18 H 3.207494 2.443579 2.625491 3.078651 4.179946 19 H 3.651875 2.419100 3.074299 3.943887 5.012017 16 17 18 19 16 H 0.000000 17 C 2.967944 0.000000 18 H 2.766099 1.111615 0.000000 19 H 4.066358 1.105424 1.754396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137260 0.6916163 0.5691623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610661498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787839912083E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030758 0.000032995 0.000087921 2 6 -0.000062593 0.000019110 -0.000077585 3 6 -0.000001972 -0.000021567 -0.000123643 4 6 -0.000009678 -0.000015373 -0.000053939 5 6 0.000016228 -0.000007617 0.000113525 6 6 -0.000030455 0.000028901 0.000185490 7 1 -0.000001212 0.000005260 0.000012054 8 1 -0.000008802 0.000006900 -0.000013181 9 1 0.000005453 -0.000005212 0.000015918 10 1 0.000013085 -0.000002344 0.000029682 11 8 -0.000009818 -0.000106640 -0.000217525 12 16 0.000348764 0.000007497 0.000183734 13 8 -0.000259996 0.000189353 0.000308752 14 6 0.000024691 -0.000029800 -0.000135792 15 1 0.000002002 -0.000004310 -0.000013783 16 1 0.000005092 0.000001025 -0.000015514 17 6 0.000016594 -0.000106269 -0.000201301 18 1 -0.000011459 -0.000027527 -0.000056122 19 1 -0.000005167 0.000035617 -0.000028691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348764 RMS 0.000101044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061127331 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.72508 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995086 -1.057473 -0.167938 2 6 0 -1.707921 -1.556474 0.039960 3 6 0 -0.634617 -0.675191 0.248543 4 6 0 -0.866845 0.714743 0.234662 5 6 0 -2.160146 1.207118 0.022376 6 6 0 -3.223668 0.323110 -0.173122 7 1 0 -3.824395 -1.745768 -0.326416 8 1 0 -1.538737 -2.631530 0.045579 9 1 0 -2.338011 2.281828 0.005905 10 1 0 -4.228977 0.708184 -0.334332 11 8 0 1.325293 1.264032 -0.536873 12 16 0 2.009328 -0.270510 -0.454167 13 8 0 3.163126 -0.250629 0.446217 14 6 0 0.303509 1.643610 0.392775 15 1 0 0.079467 2.688647 0.097954 16 1 0 0.713638 1.639107 1.420685 17 6 0 0.731683 -1.191533 0.502726 18 1 0 0.975524 -1.128799 1.585659 19 1 0 0.837284 -2.263579 0.254345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427223 1.404331 0.000000 4 C 2.798616 2.429762 1.409269 0.000000 5 C 2.421098 2.800403 2.433409 1.400045 0.000000 6 C 1.399388 2.423990 2.806704 2.423691 1.396699 7 H 1.089320 2.156276 3.413414 3.887933 3.407479 8 H 2.155040 1.088302 2.164692 3.418294 3.888690 9 H 3.407770 3.889824 3.421167 2.161576 1.089453 10 H 2.160490 3.409471 3.895240 3.409946 2.157832 11 O 4.918452 4.181910 2.866830 2.387981 3.530479 12 S 5.073992 3.964315 2.765504 3.117303 4.449156 13 O 6.241135 5.059385 3.826511 4.149382 5.535513 14 C 4.300114 3.796165 2.505539 1.502506 2.529292 15 H 4.853555 4.606427 3.442092 2.193283 2.686356 16 H 4.852825 4.240529 2.923642 2.181519 3.224984 17 C 3.789007 2.509781 1.482564 2.502207 3.787736 18 H 4.341190 3.126174 2.141540 2.935670 4.211032 19 H 4.039811 2.650287 2.165526 3.431449 4.591746 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.408331 2.479352 0.000000 9 H 2.157084 4.305961 4.978102 0.000000 10 H 1.088539 2.487092 4.305277 2.483520 0.000000 11 O 4.659473 5.968456 4.870044 3.840613 5.585688 12 S 5.274051 6.018723 4.291028 5.062158 6.315746 13 O 6.442352 7.187340 5.285520 6.072044 7.494783 14 C 3.808535 5.389315 4.668109 2.744926 4.684778 15 H 4.071848 5.923197 5.561080 2.453197 4.761491 16 H 4.446847 5.924819 5.020205 3.424508 5.326927 17 C 4.289023 4.663958 2.727157 4.661983 5.377522 18 H 4.778552 5.203451 3.309314 5.010739 5.843603 19 H 4.833737 4.726167 2.413389 5.550220 5.902958 11 12 13 14 15 11 O 0.000000 12 S 1.682131 0.000000 13 O 2.576489 1.463673 0.000000 14 C 1.432608 2.700182 3.430511 0.000000 15 H 1.996150 3.575725 4.274294 1.108700 0.000000 16 H 2.084907 2.973302 3.243561 1.106718 1.803698 17 C 2.731838 1.842906 2.607759 2.869400 3.955379 18 H 3.217627 2.442601 2.618228 3.092059 4.193933 19 H 3.648043 2.418264 3.081936 3.945910 5.012314 16 17 18 19 16 H 0.000000 17 C 2.975819 0.000000 18 H 2.785158 1.111817 0.000000 19 H 4.075120 1.105499 1.754775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163672 0.6910567 0.5688004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635992537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788316105463E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021251 0.000027175 0.000077407 2 6 -0.000056267 0.000018558 -0.000064525 3 6 -0.000000924 -0.000018733 -0.000104884 4 6 -0.000011407 -0.000012230 -0.000048068 5 6 0.000018175 -0.000009574 0.000095399 6 6 -0.000022434 0.000023267 0.000158197 7 1 0.000000065 0.000004589 0.000010712 8 1 -0.000008083 0.000006721 -0.000011011 9 1 0.000005431 -0.000005282 0.000013376 10 1 0.000013969 -0.000003085 0.000025566 11 8 -0.000002302 -0.000091017 -0.000181036 12 16 0.000303564 0.000007849 0.000177624 13 8 -0.000246778 0.000158361 0.000245799 14 6 0.000019912 -0.000025144 -0.000117024 15 1 0.000001695 -0.000004036 -0.000012059 16 1 0.000003941 0.000001174 -0.000013514 17 6 0.000018551 -0.000093511 -0.000172110 18 1 -0.000011203 -0.000023891 -0.000056455 19 1 -0.000004653 0.000038809 -0.000023394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303564 RMS 0.000087543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073258367 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.99441 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998322 -1.055610 -0.162469 2 6 0 -1.710285 -1.556180 0.035583 3 6 0 -0.634648 -0.676642 0.240593 4 6 0 -0.865737 0.713420 0.231414 5 6 0 -2.160118 1.207471 0.029063 6 6 0 -3.225822 0.325181 -0.161634 7 1 0 -3.829194 -1.742739 -0.317733 8 1 0 -1.542092 -2.631416 0.036760 9 1 0 -2.337043 2.282399 0.016840 10 1 0 -4.231891 0.711623 -0.314545 11 8 0 1.324559 1.259947 -0.546918 12 16 0 2.015475 -0.270219 -0.452254 13 8 0 3.156337 -0.242006 0.464626 14 6 0 0.305228 1.642312 0.384363 15 1 0 0.080565 2.686618 0.087427 16 1 0 0.717844 1.640424 1.411321 17 6 0 0.731128 -1.197510 0.489154 18 1 0 0.972764 -1.148137 1.573477 19 1 0 0.834533 -2.266835 0.228105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404496 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800028 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807065 2.423885 1.396612 7 H 1.089312 2.156250 3.413709 3.887976 3.407318 8 H 2.154869 1.088312 2.164750 3.418080 3.888325 9 H 3.407601 3.889455 3.421131 2.161592 1.089459 10 H 2.160540 3.409402 3.895589 3.410142 2.157817 11 O 4.919035 4.180928 2.865143 2.387863 3.532348 12 S 5.083205 3.971519 2.769182 3.120309 4.455425 13 O 6.239794 5.059164 3.822391 4.140568 5.527694 14 C 4.300146 3.796616 2.506309 1.502462 2.528490 15 H 4.852449 4.605558 3.441875 2.193110 2.685506 16 H 4.853381 4.243435 2.927223 2.181570 3.221918 17 C 3.788607 2.508957 1.482711 2.503609 3.788789 18 H 4.334927 3.119354 2.140715 2.940512 4.212963 19 H 4.038613 2.649187 2.165032 3.431158 4.591117 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408192 2.479163 0.000000 9 H 2.156961 4.305832 4.977742 0.000000 10 H 1.088528 2.487181 4.305153 2.483465 0.000000 11 O 4.661352 5.969072 4.868375 3.843249 5.588273 12 S 5.283006 6.028811 4.297752 5.067575 6.325548 13 O 6.437846 7.187623 5.288439 6.062208 7.490156 14 C 3.808052 5.389337 4.668851 2.743426 4.684027 15 H 4.070701 5.921957 5.560312 2.452184 4.760195 16 H 4.444835 5.925452 5.024475 3.418925 5.323642 17 C 4.289472 4.663140 2.725487 4.663316 5.377944 18 H 4.775919 5.195096 3.299411 5.014630 5.840528 19 H 4.832901 4.724719 2.412028 5.549690 5.902062 11 12 13 14 15 11 O 0.000000 12 S 1.681587 0.000000 13 O 2.575752 1.463910 0.000000 14 C 1.432662 2.698637 3.418467 0.000000 15 H 1.996322 3.574635 4.263742 1.108702 0.000000 16 H 2.085082 2.967712 3.222735 1.106751 1.803703 17 C 2.732160 1.842733 2.606766 2.873492 3.958670 18 H 3.227802 2.441633 2.611248 3.105833 4.208291 19 H 3.644033 2.417434 3.089765 3.947912 5.012480 16 17 18 19 16 H 0.000000 17 C 2.984030 0.000000 18 H 2.804880 1.112017 0.000000 19 H 4.084151 1.105575 1.755169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186828 0.6905423 0.5684730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668020317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788716941083E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012287 0.000021633 0.000066548 2 6 -0.000050087 0.000018034 -0.000052240 3 6 0.000000032 -0.000016078 -0.000086388 4 6 -0.000013334 -0.000009130 -0.000041828 5 6 0.000019484 -0.000011254 0.000078119 6 6 -0.000015211 0.000018098 0.000131468 7 1 0.000001300 0.000003960 0.000009303 8 1 -0.000007358 0.000006521 -0.000008967 9 1 0.000005341 -0.000005307 0.000010948 10 1 0.000014730 -0.000003753 0.000021560 11 8 0.000003785 -0.000076214 -0.000146587 12 16 0.000260116 0.000007482 0.000170780 13 8 -0.000231473 0.000128490 0.000184998 14 6 0.000015367 -0.000020865 -0.000098318 15 1 0.000001425 -0.000003792 -0.000010275 16 1 0.000002884 0.000001229 -0.000011580 17 6 0.000020416 -0.000080968 -0.000142761 18 1 -0.000010972 -0.000020144 -0.000056858 19 1 -0.000004157 0.000042056 -0.000017924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260116 RMS 0.000074725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089834039 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 14.26374 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001351 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26374 2 -0.07510 -13.99441 3 -0.07506 -13.72508 4 -0.07500 -13.45574 5 -0.07494 -13.18641 6 -0.07487 -12.91708 7 -0.07479 -12.64774 8 -0.07470 -12.37841 9 -0.07460 -12.10908 10 -0.07450 -11.83974 11 -0.07439 -11.57041 12 -0.07427 -11.30108 13 -0.07414 -11.03175 14 -0.07400 -10.76242 15 -0.07385 -10.49310 16 -0.07370 -10.22378 17 -0.07353 -9.95446 18 -0.07336 -9.68515 19 -0.07318 -9.41586 20 -0.07299 -9.14657 21 -0.07278 -8.87729 22 -0.07257 -8.60801 23 -0.07234 -8.33875 24 -0.07210 -8.06950 25 -0.07184 -7.80027 26 -0.07156 -7.53107 27 -0.07126 -7.26193 28 -0.07093 -6.99286 29 -0.07056 -6.72388 30 -0.07015 -6.45498 31 -0.06967 -6.18611 32 -0.06912 -5.91719 33 -0.06846 -5.64822 34 -0.06768 -5.37924 35 -0.06675 -5.11036 36 -0.06564 -4.84174 37 -0.06427 -4.57343 38 -0.06254 -4.30515 39 -0.06032 -4.03692 40 -0.05743 -3.76879 41 -0.05369 -3.50026 42 -0.04901 -3.23128 43 -0.04349 -2.96209 44 -0.03737 -2.69282 45 -0.03093 -2.42352 46 -0.02449 -2.15421 47 -0.01837 -1.88490 48 -0.01288 -1.61559 49 -0.00831 -1.34628 50 -0.00480 -1.07699 51 -0.00238 -0.80771 52 -0.00092 -0.53846 53 -0.00020 -0.26926 54 0.00000 0.00000 55 -0.00015 0.26925 56 -0.00050 0.53849 57 -0.00098 0.80776 58 -0.00151 1.07705 59 -0.00207 1.34634 60 -0.00262 1.61564 61 -0.00315 1.88494 62 -0.00365 2.15424 63 -0.00411 2.42355 64 -0.00455 2.69285 65 -0.00494 2.96217 66 -0.00531 3.23148 67 -0.00564 3.50080 68 -0.00595 3.77012 69 -0.00623 4.03944 70 -0.00649 4.30877 71 -0.00673 4.57809 72 -0.00695 4.84742 73 -0.00716 5.11675 74 -0.00735 5.38608 75 -0.00752 5.65541 76 -0.00768 5.92475 77 -0.00784 6.19408 78 -0.00798 6.46341 79 -0.00811 6.73275 80 -0.00823 7.00208 81 -0.00835 7.27141 82 -0.00846 7.54075 83 -0.00856 7.81007 84 -0.00865 8.07940 85 -0.00874 8.34872 86 -0.00882 8.61804 87 -0.00890 8.88735 88 -0.00897 9.15666 89 -0.00904 9.42597 90 -0.00910 9.69528 91 -0.00917 9.96459 92 -0.00922 10.23391 93 -0.00928 10.50322 94 -0.00933 10.77253 95 -0.00938 11.04185 96 -0.00943 11.31116 97 -0.00948 11.58048 98 -0.00952 11.84979 99 -0.00956 12.11909 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998322 -1.055610 -0.162469 2 6 0 -1.710285 -1.556180 0.035583 3 6 0 -0.634648 -0.676642 0.240593 4 6 0 -0.865737 0.713420 0.231414 5 6 0 -2.160118 1.207471 0.029063 6 6 0 -3.225822 0.325181 -0.161634 7 1 0 -3.829194 -1.742739 -0.317733 8 1 0 -1.542092 -2.631416 0.036760 9 1 0 -2.337043 2.282399 0.016840 10 1 0 -4.231891 0.711623 -0.314545 11 8 0 1.324559 1.259947 -0.546918 12 16 0 2.015475 -0.270219 -0.452254 13 8 0 3.156337 -0.242006 0.464626 14 6 0 0.305228 1.642312 0.384363 15 1 0 0.080565 2.686618 0.087427 16 1 0 0.717844 1.640424 1.411321 17 6 0 0.731128 -1.197510 0.489154 18 1 0 0.972764 -1.148137 1.573477 19 1 0 0.834533 -2.266835 0.228105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404496 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800028 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807065 2.423885 1.396612 7 H 1.089312 2.156250 3.413709 3.887976 3.407318 8 H 2.154869 1.088312 2.164750 3.418080 3.888325 9 H 3.407601 3.889455 3.421131 2.161592 1.089459 10 H 2.160540 3.409402 3.895589 3.410142 2.157817 11 O 4.919035 4.180928 2.865143 2.387863 3.532348 12 S 5.083205 3.971519 2.769182 3.120309 4.455425 13 O 6.239794 5.059164 3.822391 4.140568 5.527694 14 C 4.300146 3.796616 2.506309 1.502462 2.528490 15 H 4.852449 4.605558 3.441875 2.193110 2.685506 16 H 4.853381 4.243435 2.927223 2.181570 3.221918 17 C 3.788607 2.508957 1.482711 2.503609 3.788789 18 H 4.334927 3.119354 2.140715 2.940512 4.212963 19 H 4.038613 2.649187 2.165032 3.431158 4.591117 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408192 2.479163 0.000000 9 H 2.156961 4.305832 4.977742 0.000000 10 H 1.088528 2.487181 4.305153 2.483465 0.000000 11 O 4.661352 5.969072 4.868375 3.843249 5.588273 12 S 5.283006 6.028811 4.297752 5.067575 6.325548 13 O 6.437846 7.187623 5.288439 6.062208 7.490156 14 C 3.808052 5.389337 4.668851 2.743426 4.684027 15 H 4.070701 5.921957 5.560312 2.452184 4.760195 16 H 4.444835 5.925452 5.024475 3.418925 5.323642 17 C 4.289472 4.663140 2.725487 4.663316 5.377944 18 H 4.775919 5.195096 3.299411 5.014630 5.840528 19 H 4.832901 4.724719 2.412028 5.549690 5.902062 11 12 13 14 15 11 O 0.000000 12 S 1.681587 0.000000 13 O 2.575752 1.463910 0.000000 14 C 1.432662 2.698637 3.418467 0.000000 15 H 1.996322 3.574635 4.263742 1.108702 0.000000 16 H 2.085082 2.967712 3.222735 1.106751 1.803703 17 C 2.732160 1.842733 2.606766 2.873492 3.958670 18 H 3.227802 2.441633 2.611248 3.105833 4.208291 19 H 3.644033 2.417434 3.089765 3.947912 5.012480 16 17 18 19 16 H 0.000000 17 C 2.984030 0.000000 18 H 2.804880 1.112017 0.000000 19 H 4.084151 1.105575 1.755169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186828 0.6905423 0.5684730 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110840 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167082 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848979 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.562142 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779399 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.699622 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018031 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845718 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863598 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611403 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792090 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810690 Mulliken charges: 1 1 C -0.110840 2 C -0.206678 3 C 0.092989 4 C -0.102341 5 C -0.123439 6 C -0.167082 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151021 11 O -0.562142 12 S 1.220601 13 O -0.699622 14 C -0.018031 15 H 0.154282 16 H 0.136402 17 C -0.611403 18 H 0.207910 19 H 0.189310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052746 3 C 0.092989 4 C -0.102341 5 C 0.025676 6 C -0.016060 11 O -0.562142 12 S 1.220601 13 O -0.699622 14 C 0.272652 17 C -0.214182 APT charges: 1 1 C -0.110840 2 C -0.206678 3 C 0.092989 4 C -0.102341 5 C -0.123439 6 C -0.167082 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151021 11 O -0.562142 12 S 1.220601 13 O -0.699622 14 C -0.018031 15 H 0.154282 16 H 0.136402 17 C -0.611403 18 H 0.207910 19 H 0.189310 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052746 3 C 0.092989 4 C -0.102341 5 C 0.025676 6 C -0.016060 11 O -0.562142 12 S 1.220601 13 O -0.699622 14 C 0.272652 17 C -0.214182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0450 Y= -0.9982 Z= -0.6145 Tot= 4.2114 N-N= 3.410668020317D+02 E-N=-6.103378541522D+02 KE=-3.436847833360D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.393 -5.621 95.102 11.356 -2.415 30.589 This type of calculation cannot be archived. A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 9 minutes 50.5 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 3 14:08:27 2017.