Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040561/Gau-18804.inp" -scrdir="/home/scan-user-1/run/10040561/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18805. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 14-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.468925.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 -2.71867 -1.13963 -0.45112 C -1.56554 -1.5553 0.12465 C -0.58461 -0.60639 0.64638 C -0.8854 0.8155 0.51375 C -2.13043 1.19736 -0.14345 C -3.01055 0.27155 -0.59295 H 0.88964 -2.09549 1.12572 H -3.45773 -1.849 -0.82399 H -1.3369 -2.61444 0.23611 C 0.63158 -1.04429 1.10579 C 0.04282 1.76576 0.85103 H -2.32787 2.26486 -0.24812 H -3.94754 0.55289 -1.06826 H 0.86722 1.59278 1.53318 O 1.45938 1.18652 -0.55398 O 3.25494 -0.65135 -0.16759 S 1.98393 -0.16856 -0.60378 H 1.24719 -0.46865 1.78918 H -0.06673 2.80527 0.56467 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 = 100 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 -2.718669 -1.139626 -0.451121 2 6 0 -1.565540 -1.555299 0.124650 3 6 0 -0.584613 -0.606391 0.646380 4 6 0 -0.885395 0.815499 0.513752 5 6 0 -2.130432 1.197361 -0.143448 6 6 0 -3.010545 0.271549 -0.592948 7 1 0 0.889644 -2.095489 1.125719 8 1 0 -3.457726 -1.849003 -0.823989 9 1 0 -1.336896 -2.614437 0.236111 10 6 0 0.631576 -1.044295 1.105792 11 6 0 0.042822 1.765759 0.851034 12 1 0 -2.327868 2.264861 -0.248119 13 1 0 -3.947538 0.552887 -1.068259 14 1 0 0.867222 1.592784 1.533178 15 8 0 1.459377 1.186524 -0.553983 16 8 0 3.254939 -0.651350 -0.167592 17 16 0 1.983934 -0.168560 -0.603778 18 1 0 1.247194 -0.468647 1.789184 19 1 0 -0.066727 2.805265 0.564673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458260 1.461111 0.000000 4 C 2.848576 2.496934 1.459394 0.000000 5 C 2.429443 2.822785 2.503379 1.458714 0.000000 6 C 1.448006 2.437285 2.862142 2.457016 1.354170 7 H 4.052163 2.705896 2.149561 3.463974 4.644836 8 H 1.090161 2.136948 3.458446 3.937767 3.391929 9 H 2.134632 1.089254 2.183231 3.470648 3.911978 10 C 3.695566 2.459895 1.371836 2.471952 3.770187 11 C 4.214582 3.760836 2.462246 1.370525 2.456645 12 H 3.432851 3.913275 3.476083 2.182161 1.090639 13 H 2.180729 3.397263 3.948820 3.456652 2.138340 14 H 4.925659 4.220510 2.780397 2.171421 3.457364 15 O 4.783056 4.138630 2.972089 2.603012 3.613224 16 O 6.000233 4.913201 3.925141 4.445024 5.693903 17 S 4.804243 3.879745 2.889987 3.232691 4.359547 18 H 4.604047 3.444265 2.163444 2.797087 4.233085 19 H 4.860741 4.631909 3.451707 2.152203 2.710289 6 7 8 9 10 6 C 0.000000 7 H 4.875260 0.000000 8 H 2.179470 4.770927 0.000000 9 H 3.437638 2.453200 2.491510 0.000000 10 C 4.228736 1.082592 4.592821 2.663939 0.000000 11 C 3.693345 3.962549 5.303399 4.633343 2.882349 12 H 2.135005 5.590391 4.304891 5.002405 4.641325 13 H 1.087671 5.935130 2.463465 4.306829 5.314675 14 H 4.615534 3.710779 6.008936 4.923538 2.681860 15 O 4.562773 3.730630 5.784914 4.784422 2.901148 16 O 6.347359 3.058237 6.850190 5.010153 2.942439 17 S 5.013844 2.810994 5.699478 4.208995 2.349130 18 H 4.934651 1.792942 5.556107 3.700537 1.085072 19 H 4.052884 5.024620 5.923636 5.576240 3.949626 11 12 13 14 15 11 C 0.000000 12 H 2.660340 0.000000 13 H 4.591047 2.495359 0.000000 14 H 1.083917 3.719315 5.570527 0.000000 15 O 2.077550 3.949631 5.468154 2.207246 0.000000 16 O 4.147012 6.299088 7.357789 3.691876 2.598292 17 S 3.102577 4.963836 5.993212 2.985960 1.453923 18 H 2.706143 4.940014 6.016124 2.111733 2.876638 19 H 1.083779 2.462809 4.774973 1.811180 2.490122 16 17 18 19 16 O 0.000000 17 S 1.427865 0.000000 18 H 2.809518 2.521727 0.000000 19 H 4.849522 3.796594 3.734209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112681 0.6908581 0.5919447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3151561477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778056965E-02 A.U. after 21 cycles NFock= 20 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259783 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069792 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221130 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839415 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543420 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852402 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638793 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633164 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821422 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852238 Mulliken charges: 1 1 C -0.055112 2 C -0.259783 3 C 0.204485 4 C -0.142513 5 C -0.069792 6 C -0.221130 7 H 0.176692 8 H 0.141274 9 H 0.160585 10 C -0.543420 11 C -0.089206 12 H 0.143324 13 H 0.154485 14 H 0.147598 15 O -0.638793 16 O -0.633164 17 S 1.198131 18 H 0.178578 19 H 0.147762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099198 3 C 0.204485 4 C -0.142513 5 C 0.073532 6 C -0.066645 10 C -0.188150 11 C 0.206153 15 O -0.638793 16 O -0.633164 17 S 1.198131 APT charges: 1 1 C -0.055112 2 C -0.259783 3 C 0.204485 4 C -0.142513 5 C -0.069792 6 C -0.221130 7 H 0.176692 8 H 0.141274 9 H 0.160585 10 C -0.543420 11 C -0.089206 12 H 0.143324 13 H 0.154485 14 H 0.147598 15 O -0.638793 16 O -0.633164 17 S 1.198131 18 H 0.178578 19 H 0.147762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099198 3 C 0.204485 4 C -0.142513 5 C 0.073532 6 C -0.066645 10 C -0.188150 11 C 0.206153 15 O -0.638793 16 O -0.633164 17 S 1.198131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8202 Y= 0.5584 Z= -0.3803 Tot= 2.9000 N-N= 3.373151561477D+02 E-N=-6.031470668393D+02 KE=-3.430472114433D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.251 -14.940 106.598 18.817 -1.836 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000311 0.000001247 -0.000001107 2 6 0.000001363 0.000000413 0.000000510 3 6 -0.000003035 0.000000915 -0.000002589 4 6 -0.000004104 -0.000004809 0.000002841 5 6 0.000001268 0.000000686 0.000000330 6 6 -0.000001137 -0.000001593 -0.000000519 7 1 -0.000000367 -0.000000329 -0.000000632 8 1 -0.000000241 -0.000000024 0.000000079 9 1 -0.000000431 -0.000000272 0.000001036 10 6 0.000002468 -0.000000243 0.000000777 11 6 0.000000694 0.000004947 0.000004850 12 1 -0.000000089 0.000000036 0.000000320 13 1 0.000000453 -0.000000134 0.000000043 14 1 -0.000000325 -0.000000970 -0.000000288 15 8 0.000000597 0.000003555 -0.000001284 16 8 0.000000484 -0.000000284 0.000000849 17 16 0.000002809 -0.000002813 -0.000003450 18 1 -0.000000975 -0.000000185 0.000001430 19 1 0.000000880 -0.000000144 -0.000003195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004947 RMS 0.000001837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765876 -1.139767 -0.433593 2 6 0 -1.614027 -1.555146 0.141625 3 6 0 -0.631997 -0.606585 0.667689 4 6 0 -0.934230 0.819766 0.535292 5 6 0 -2.180795 1.198872 -0.125877 6 6 0 -3.058460 0.273165 -0.575720 7 1 0 0.834512 -2.097506 1.157633 8 1 0 -3.505458 -1.848154 -0.807145 9 1 0 -1.384695 -2.614256 0.252822 10 6 0 0.573438 -1.047234 1.138251 11 6 0 -0.021106 1.772369 0.884806 12 1 0 -2.378110 2.266424 -0.230911 13 1 0 -3.995346 0.552657 -1.052503 14 1 0 0.820903 1.595949 1.544057 15 8 0 1.424248 1.184676 -0.548328 16 8 0 3.208414 -0.653077 -0.150400 17 16 0 1.942503 -0.165581 -0.591613 18 1 0 1.201679 -0.464545 1.803873 19 1 0 -0.134907 2.813643 0.608024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352838 0.000000 3 C 2.459786 1.463180 0.000000 4 C 2.851918 2.501461 1.464019 0.000000 5 C 2.430276 2.824429 2.507628 1.461092 0.000000 6 C 1.449890 2.437968 2.864917 2.458754 1.352623 7 H 4.051180 2.705877 2.147915 3.467886 4.648181 8 H 1.090108 2.136241 3.460261 3.940958 3.391641 9 H 2.133763 1.089345 2.183899 3.474942 3.913712 10 C 3.691920 2.456877 1.366994 2.474331 3.772110 11 C 4.213368 3.763253 2.465714 1.365066 2.452474 12 H 3.434177 3.914971 3.480025 2.182813 1.090702 13 H 2.181500 3.396977 3.951584 3.458738 2.137481 14 H 4.925467 4.221979 2.780305 2.168077 3.457823 15 O 4.793051 4.148949 2.985876 2.621032 3.629739 16 O 6.000768 4.914769 3.926855 4.449825 5.698587 17 S 4.810701 3.888115 2.899720 3.242902 4.368092 18 H 4.604744 3.446836 2.161818 2.796580 4.234622 19 H 4.861729 4.635908 3.456677 2.149361 2.707721 6 7 8 9 10 6 C 0.000000 7 H 4.876456 0.000000 8 H 2.180221 4.770521 0.000000 9 H 3.438775 2.451651 2.491601 0.000000 10 C 4.227509 1.082408 4.589491 2.659667 0.000000 11 C 3.688666 3.972713 5.302036 4.636945 2.892728 12 H 2.134209 5.594004 4.304964 5.004189 4.643982 13 H 1.087747 5.935957 2.462536 4.306821 5.313458 14 H 4.614398 3.713640 6.008943 4.925219 2.685580 15 O 4.574524 3.745772 5.793708 4.792065 2.924012 16 O 6.349215 3.071276 6.850957 5.010536 2.959575 17 S 5.020197 2.831932 5.705943 4.216554 2.375728 18 H 4.935125 1.794157 5.557781 3.703559 1.085019 19 H 4.049992 5.035994 5.924160 5.581239 3.960968 11 12 13 14 15 11 C 0.000000 12 H 2.654125 0.000000 13 H 4.586441 2.495488 0.000000 14 H 1.083843 3.719372 5.570173 0.000000 15 O 2.118562 3.965963 5.479566 2.216133 0.000000 16 O 4.169442 6.303906 7.359466 3.691818 2.592090 17 S 3.129093 4.971162 5.998861 2.986982 1.446946 18 H 2.709921 4.940994 6.016864 2.111429 2.881374 19 H 1.083426 2.456669 4.772043 1.809008 2.534098 16 17 18 19 16 O 0.000000 17 S 1.426483 0.000000 18 H 2.807439 2.525184 0.000000 19 H 4.875568 3.824988 3.736715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973201 0.6882000 0.5905249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9619357951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.090157 0.002155 0.034682 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) = -0.387202228723E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078136 0.000010233 -0.000124970 2 6 0.000057028 -0.000053210 -0.000015614 3 6 -0.000390292 0.000073737 0.000133038 4 6 -0.000488710 -0.000076544 0.000212165 5 6 -0.000123700 0.000082212 0.000060146 6 6 -0.000091292 -0.000131318 -0.000126036 7 1 -0.000088458 -0.000033686 0.000155909 8 1 0.000001357 -0.000001301 -0.000015547 9 1 -0.000001001 -0.000007526 -0.000015483 10 6 -0.000565683 -0.000327366 0.001381861 11 6 -0.000920175 0.000630693 0.001410856 12 1 -0.000022682 0.000002368 -0.000011422 13 1 0.000001671 -0.000012236 -0.000024819 14 1 -0.000164649 0.000088758 -0.000072432 15 8 0.001260477 0.000170247 -0.001507895 16 8 0.000160935 -0.000419443 -0.000114111 17 16 0.001741387 0.000016736 -0.001570530 18 1 -0.000081846 -0.000062058 -0.000018101 19 1 -0.000206231 0.000049704 0.000262985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741387 RMS 0.000528791 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 = 0.000003300 at pt 18 Maximum DWI gradient std dev = 0.070893491 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.26918 # 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 -2.765728 -1.140867 -0.434682 2 6 0 -1.614882 -1.555864 0.140565 3 6 0 -0.632782 -0.607386 0.670769 4 6 0 -0.936491 0.822343 0.538797 5 6 0 -2.183870 1.199152 -0.125944 6 6 0 -3.059080 0.273219 -0.576963 7 1 0 0.825329 -2.100277 1.174141 8 1 0 -3.505240 -1.848666 -0.809340 9 1 0 -1.384714 -2.614938 0.251059 10 6 0 0.563174 -1.050490 1.153028 11 6 0 -0.036339 1.777498 0.900045 12 1 0 -2.381326 2.266663 -0.231576 13 1 0 -3.995465 0.551196 -1.055767 14 1 0 0.819749 1.599058 1.539484 15 8 0 1.436147 1.183165 -0.560930 16 8 0 3.209853 -0.656805 -0.151431 17 16 0 1.949341 -0.164012 -0.598212 18 1 0 1.201321 -0.462158 1.803374 19 1 0 -0.157405 2.820904 0.635604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351879 0.000000 3 C 2.460911 1.464666 0.000000 4 C 2.854463 2.504929 1.467577 0.000000 5 C 2.430959 2.825753 2.510818 1.462812 0.000000 6 C 1.451185 2.438462 2.866919 2.460049 1.351578 7 H 4.050243 2.705419 2.146670 3.471222 4.650992 8 H 1.090058 2.135768 3.461577 3.943378 3.391496 9 H 2.133149 1.089415 2.184450 3.478304 3.915106 10 C 3.689252 2.454468 1.363534 2.476647 3.773978 11 C 4.212827 3.765622 2.469004 1.361284 2.449291 12 H 3.435153 3.916329 3.483072 2.183365 1.090747 13 H 2.181989 3.396776 3.953591 3.460271 2.136889 14 H 4.925461 4.223498 2.780811 2.165420 3.457644 15 O 4.803417 4.159706 3.000604 2.639887 3.646092 16 O 6.001842 4.916466 3.929923 4.456059 5.704162 17 S 4.817973 3.897016 2.911057 3.254798 4.377748 18 H 4.605107 3.448496 2.160513 2.796308 4.235768 19 H 4.862560 4.639547 3.461271 2.147229 2.704921 6 7 8 9 10 6 C 0.000000 7 H 4.877344 0.000000 8 H 2.180701 4.769836 0.000000 9 H 3.439560 2.449744 2.491636 0.000000 10 C 4.226796 1.082231 4.586934 2.656184 0.000000 11 C 3.685291 3.981801 5.301352 4.640344 2.901884 12 H 2.133650 5.597217 4.304989 5.005617 4.646581 13 H 1.087815 5.936569 2.461785 4.306764 5.312755 14 H 4.613298 3.717337 6.009102 4.927216 2.689849 15 O 4.586429 3.763584 5.802673 4.800226 2.947703 16 O 6.351815 3.086537 6.851704 5.010621 2.976829 17 S 5.027515 2.855479 5.712713 4.224242 2.402945 18 H 4.935362 1.794642 5.558812 3.705633 1.084581 19 H 4.047313 5.047159 5.924589 5.585923 3.971732 11 12 13 14 15 11 C 0.000000 12 H 2.649304 0.000000 13 H 4.582979 2.495508 0.000000 14 H 1.083333 3.718768 5.569527 0.000000 15 O 2.157752 3.981902 5.490597 2.228150 0.000000 16 O 4.191562 6.309863 7.361637 3.696040 2.588284 17 S 3.155496 4.979687 6.005131 2.992347 1.442097 18 H 2.713644 4.941947 6.017321 2.112782 2.890011 19 H 1.083182 2.450512 4.768964 1.806858 2.579397 16 17 18 19 16 O 0.000000 17 S 1.425254 0.000000 18 H 2.809511 2.532990 0.000000 19 H 4.904315 3.856216 3.740096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828633 0.6852971 0.5889706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5790269464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000382 0.000090 0.000335 Rot= 1.000000 -0.000049 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422935404032E-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 -0.000043295 -0.000073776 -0.000187685 2 6 -0.000023114 -0.000080265 -0.000084206 3 6 -0.000354170 0.000025818 0.000338799 4 6 -0.000535152 0.000119991 0.000423145 5 6 -0.000333522 0.000067046 0.000063062 6 6 -0.000119329 -0.000099984 -0.000189262 7 1 -0.000125361 -0.000038359 0.000224677 8 1 0.000004286 -0.000005112 -0.000028221 9 1 0.000000502 -0.000007805 -0.000022916 10 6 -0.001163810 -0.000417405 0.002060272 11 6 -0.001749076 0.000803155 0.002083514 12 1 -0.000038712 0.000001836 -0.000009215 13 1 0.000001130 -0.000018479 -0.000039079 14 1 -0.000130102 0.000087292 -0.000062537 15 8 0.002053220 -0.000006170 -0.002300523 16 8 0.000259420 -0.000714855 -0.000191305 17 16 0.002647985 0.000336775 -0.002446512 18 1 -0.000065411 -0.000028137 -0.000000993 19 1 -0.000285487 0.000048435 0.000368983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647985 RMS 0.000820095 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038893548 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53834 # 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 -2.765612 -1.141924 -0.435985 2 6 0 -1.615692 -1.556447 0.139595 3 6 0 -0.633973 -0.607910 0.673915 4 6 0 -0.939184 0.824668 0.542421 5 6 0 -2.187108 1.199345 -0.125716 6 6 0 -3.059822 0.273078 -0.578304 7 1 0 0.815460 -2.102734 1.191840 8 1 0 -3.504755 -1.849316 -0.811999 9 1 0 -1.384558 -2.615463 0.249198 10 6 0 0.553058 -1.053236 1.167894 11 6 0 -0.051052 1.782327 0.915046 12 1 0 -2.384845 2.266783 -0.231939 13 1 0 -3.995557 0.549662 -1.059321 14 1 0 0.817489 1.602556 1.536382 15 8 0 1.447824 1.182155 -0.573487 16 8 0 3.211419 -0.660984 -0.152489 17 16 0 1.956491 -0.162517 -0.604994 18 1 0 1.199939 -0.459893 1.804238 19 1 0 -0.180404 2.827796 0.663892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351087 0.000000 3 C 2.461896 1.465944 0.000000 4 C 2.856677 2.507915 1.470619 0.000000 5 C 2.431558 2.826888 2.513525 1.464276 0.000000 6 C 1.452256 2.438863 2.868612 2.461175 1.350717 7 H 4.049326 2.704838 2.145601 3.474220 4.653504 8 H 1.090010 2.135384 3.462718 3.945478 3.391388 9 H 2.132627 1.089472 2.184956 3.481212 3.916300 10 C 3.686985 2.452365 1.360652 2.478815 3.775720 11 C 4.212525 3.767869 2.472079 1.358212 2.446587 12 H 3.435972 3.917489 3.485682 2.183865 1.090782 13 H 2.182379 3.396594 3.955290 3.461592 2.136397 14 H 4.925547 4.225007 2.781502 2.163092 3.457275 15 O 4.813864 4.170558 3.015663 2.659107 3.662448 16 O 6.003047 4.918147 3.933549 4.462910 5.710135 17 S 4.825563 3.906142 2.923096 3.267419 4.387915 18 H 4.605361 3.449817 2.159346 2.796091 4.236730 19 H 4.863302 4.642900 3.465530 2.145466 2.702257 6 7 8 9 10 6 C 0.000000 7 H 4.878084 0.000000 8 H 2.181086 4.769051 0.000000 9 H 3.440194 2.447763 2.491656 0.000000 10 C 4.226254 1.082070 4.584710 2.653095 0.000000 11 C 3.682476 3.990133 5.300904 4.643506 2.910206 12 H 2.133171 5.600159 4.304990 5.006834 4.649014 13 H 1.087876 5.937071 2.461128 4.306686 5.312218 14 H 4.612261 3.721275 6.009335 4.929253 2.694242 15 O 4.598404 3.782428 5.811604 4.808440 2.971529 16 O 6.354704 3.102658 6.852305 5.010424 2.994020 17 S 5.035261 2.880105 5.719559 4.231926 2.430254 18 H 4.935516 1.794933 5.559616 3.707325 1.084179 19 H 4.044834 5.057727 5.924942 5.590261 3.981757 11 12 13 14 15 11 C 0.000000 12 H 2.645159 0.000000 13 H 4.580034 2.495487 0.000000 14 H 1.082931 3.717943 5.568813 0.000000 15 O 2.196034 3.997802 5.501498 2.241786 0.000000 16 O 4.213445 6.316352 7.364001 3.702269 2.585473 17 S 3.181693 4.988775 6.011696 2.999717 1.438012 18 H 2.717203 4.942818 6.017669 2.114641 2.900232 19 H 1.082965 2.444752 4.765999 1.805060 2.624950 16 17 18 19 16 O 0.000000 17 S 1.424105 0.000000 18 H 2.813409 2.542676 0.000000 19 H 4.933814 3.888234 3.743612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684426 0.6822955 0.5873716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1890640860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470620155505E-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=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030868 -0.000112590 -0.000254457 2 6 -0.000059102 -0.000075252 -0.000106299 3 6 -0.000397152 0.000034066 0.000456779 4 6 -0.000627799 0.000191511 0.000556796 5 6 -0.000471985 0.000048004 0.000110029 6 6 -0.000154209 -0.000113592 -0.000239178 7 1 -0.000152081 -0.000034723 0.000272804 8 1 0.000009127 -0.000008890 -0.000040709 9 1 0.000003007 -0.000006190 -0.000027073 10 6 -0.001456330 -0.000391276 0.002442962 11 6 -0.002116663 0.000856600 0.002420582 12 1 -0.000051422 0.000000177 -0.000003785 13 1 0.000001343 -0.000022818 -0.000050605 14 1 -0.000128714 0.000088769 -0.000041884 15 8 0.002433756 0.000010520 -0.002718249 16 8 0.000340058 -0.000963429 -0.000236738 17 16 0.003260675 0.000467183 -0.002991138 18 1 -0.000072237 -0.000012398 0.000022658 19 1 -0.000329402 0.000044329 0.000427506 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260675 RMS 0.000986712 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021726865 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80753 # 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 -2.765503 -1.142964 -0.437558 2 6 0 -1.616473 -1.556884 0.138726 3 6 0 -0.635598 -0.608147 0.677189 4 6 0 -0.942360 0.826769 0.546226 5 6 0 -2.190597 1.199438 -0.125131 6 6 0 -3.060709 0.272733 -0.579764 7 1 0 0.805080 -2.104689 1.210569 8 1 0 -3.503937 -1.850138 -0.815238 9 1 0 -1.384233 -2.615813 0.247306 10 6 0 0.543084 -1.055338 1.182820 11 6 0 -0.065221 1.786772 0.929760 12 1 0 -2.388802 2.266770 -0.231831 13 1 0 -3.995643 0.548026 -1.063196 14 1 0 0.814103 1.606212 1.534869 15 8 0 1.459299 1.181623 -0.585956 16 8 0 3.213105 -0.665703 -0.153594 17 16 0 1.963993 -0.161060 -0.611971 18 1 0 1.197490 -0.457520 1.806473 19 1 0 -0.203420 2.834131 0.692359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462760 1.467024 0.000000 4 C 2.858588 2.510435 1.473172 0.000000 5 C 2.432072 2.827817 2.515770 1.465503 0.000000 6 C 1.453123 2.439169 2.870025 2.462156 1.350025 7 H 4.048493 2.704229 2.144688 3.476829 4.655687 8 H 1.089964 2.135080 3.463705 3.947289 3.391316 9 H 2.132189 1.089520 2.185401 3.483672 3.917278 10 C 3.685112 2.450585 1.358284 2.480750 3.777269 11 C 4.212414 3.769901 2.474825 1.355757 2.444377 12 H 3.436642 3.918435 3.487862 2.184301 1.090810 13 H 2.182685 3.396426 3.956713 3.462727 2.136000 14 H 4.925648 4.226356 2.782199 2.161043 3.456774 15 O 4.824384 4.181502 3.031074 2.678754 3.678915 16 O 6.004346 4.919805 3.937770 4.470471 5.716603 17 S 4.833496 3.915559 2.935931 3.280870 4.398702 18 H 4.605521 3.450850 2.158282 2.795814 4.237421 19 H 4.863976 4.645884 3.469335 2.144036 2.699886 6 7 8 9 10 6 C 0.000000 7 H 4.878704 0.000000 8 H 2.181394 4.768261 0.000000 9 H 3.440685 2.445857 2.491666 0.000000 10 C 4.225850 1.081919 4.582829 2.650438 0.000000 11 C 3.680208 3.997467 5.300651 4.646320 2.917476 12 H 2.132768 5.602771 4.304976 5.007828 4.651193 13 H 1.087931 5.937494 2.460579 4.306593 5.311818 14 H 4.611291 3.725055 6.009561 4.931125 2.698377 15 O 4.610488 3.802020 5.820469 4.816692 2.995332 16 O 6.357911 3.119328 6.852687 5.009907 3.011118 17 S 5.043496 2.905585 5.726479 4.239668 2.457639 18 H 4.935550 1.795063 5.560231 3.708709 1.083778 19 H 4.042667 5.067303 5.925254 5.594129 3.990713 11 12 13 14 15 11 C 0.000000 12 H 2.641726 0.000000 13 H 4.577618 2.495434 0.000000 14 H 1.082575 3.717010 5.568066 0.000000 15 O 2.233330 4.013830 5.512314 2.257089 0.000000 16 O 4.235057 6.323517 7.366584 3.710487 2.583676 17 S 3.207599 4.998568 6.018610 3.009056 1.434640 18 H 2.720278 4.943473 6.017869 2.116540 2.911881 19 H 1.082783 2.439655 4.763319 1.803597 2.670114 16 17 18 19 16 O 0.000000 17 S 1.423044 0.000000 18 H 2.819203 2.554268 0.000000 19 H 4.963579 3.920475 3.746834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541321 0.6791870 0.5857267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7934541579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.524219448556E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016737 -0.000134853 -0.000314146 2 6 -0.000078221 -0.000057224 -0.000107759 3 6 -0.000442118 0.000057106 0.000535629 4 6 -0.000703891 0.000221187 0.000642823 5 6 -0.000571510 0.000025189 0.000166984 6 6 -0.000182540 -0.000132336 -0.000271561 7 1 -0.000165638 -0.000025736 0.000297728 8 1 0.000014969 -0.000012137 -0.000051933 9 1 0.000005797 -0.000003603 -0.000028462 10 6 -0.001585470 -0.000300493 0.002594643 11 6 -0.002242949 0.000824143 0.002522179 12 1 -0.000061540 -0.000001778 0.000004219 13 1 0.000001289 -0.000025637 -0.000057900 14 1 -0.000127646 0.000085457 -0.000015196 15 8 0.002579740 0.000055199 -0.002875088 16 8 0.000384150 -0.001149165 -0.000266350 17 16 0.003613130 0.000539485 -0.003266921 18 1 -0.000079377 0.000001495 0.000045824 19 1 -0.000341439 0.000033702 0.000445286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613130 RMS 0.001063157 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015052194 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07675 # 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 -2.765359 -1.144004 -0.439422 2 6 0 -1.617231 -1.557186 0.137960 3 6 0 -0.637630 -0.608119 0.680647 4 6 0 -0.946008 0.828696 0.550242 5 6 0 -2.194373 1.199436 -0.124189 6 6 0 -3.061738 0.272205 -0.581333 7 1 0 0.794402 -2.106051 1.229998 8 1 0 -3.502743 -1.851131 -0.819107 9 1 0 -1.383742 -2.615994 0.245431 10 6 0 0.533243 -1.056767 1.197725 11 6 0 -0.078906 1.790818 0.944163 12 1 0 -2.393255 2.266635 -0.231166 13 1 0 -3.995753 0.546273 -1.067336 14 1 0 0.809707 1.609864 1.534860 15 8 0 1.470638 1.181462 -0.598307 16 8 0 3.214866 -0.670953 -0.154764 17 16 0 1.971822 -0.159604 -0.619105 18 1 0 1.194110 -0.454888 1.809880 19 1 0 -0.226069 2.839815 0.720512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.463526 1.467943 0.000000 4 C 2.860248 2.512559 1.475310 0.000000 5 C 2.432511 2.828565 2.517630 1.466533 0.000000 6 C 1.453832 2.439396 2.871212 2.463017 1.349466 7 H 4.047765 2.703660 2.143900 3.479058 4.657558 8 H 1.089920 2.134839 3.464565 3.948859 3.391269 9 H 2.131818 1.089560 2.185786 3.485744 3.918067 10 C 3.683563 2.449094 1.356318 2.482416 3.778597 11 C 4.212424 3.771676 2.477198 1.353780 2.442603 12 H 3.437192 3.919194 3.489675 2.184672 1.090831 13 H 2.182929 3.396269 3.957910 3.463706 2.135678 14 H 4.925716 4.227478 2.782789 2.159221 3.456210 15 O 4.834947 4.192519 3.046821 2.698849 3.695593 16 O 6.005655 4.921408 3.942535 4.478711 5.723561 17 S 4.841717 3.925263 2.949536 3.295124 4.410115 18 H 4.605609 3.451668 2.157294 2.795421 4.237832 19 H 4.864592 4.648475 3.472639 2.142873 2.697885 6 7 8 9 10 6 C 0.000000 7 H 4.879225 0.000000 8 H 2.181646 4.767523 0.000000 9 H 3.441062 2.444121 2.491671 0.000000 10 C 4.225529 1.081778 4.581246 2.648185 0.000000 11 C 3.678397 4.003743 5.300526 4.648744 2.923655 12 H 2.132425 5.605047 4.304955 5.008626 4.653077 13 H 1.087978 5.937858 2.460127 4.306494 5.311501 14 H 4.610389 3.728432 6.009732 4.932720 2.702039 15 O 4.622711 3.822008 5.829228 4.824941 3.018959 16 O 6.361388 3.136194 6.852769 5.009045 3.028065 17 S 5.052189 2.931579 5.733423 4.247480 2.485012 18 H 4.935463 1.795096 5.560710 3.709879 1.083391 19 H 4.040846 5.075681 5.925538 5.597479 3.998454 11 12 13 14 15 11 C 0.000000 12 H 2.638942 0.000000 13 H 4.575665 2.495361 0.000000 14 H 1.082266 3.716069 5.567324 0.000000 15 O 2.269717 4.030144 5.523122 2.273930 0.000000 16 O 4.256394 6.331373 7.369358 3.720449 2.582732 17 S 3.233178 5.009095 6.025871 3.020115 1.431809 18 H 2.722724 4.943859 6.017920 2.118160 2.924632 19 H 1.082622 2.435349 4.761014 1.802435 2.714448 16 17 18 19 16 O 0.000000 17 S 1.422057 0.000000 18 H 2.826652 2.567488 0.000000 19 H 4.993158 3.952444 3.749493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400152 0.6759850 0.5840433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3951798978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.579765300569E-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 0.000000747 -0.000146735 -0.000365334 2 6 -0.000086306 -0.000035608 -0.000096803 3 6 -0.000483473 0.000084730 0.000588050 4 6 -0.000762894 0.000226637 0.000694766 5 6 -0.000641623 0.000003863 0.000223526 6 6 -0.000203776 -0.000150615 -0.000289217 7 1 -0.000168418 -0.000014230 0.000304091 8 1 0.000021168 -0.000014654 -0.000061653 9 1 0.000008374 -0.000000854 -0.000027763 10 6 -0.001606386 -0.000182770 0.002592637 11 6 -0.002223181 0.000747613 0.002478125 12 1 -0.000069631 -0.000003601 0.000013366 13 1 0.000000859 -0.000027435 -0.000061524 14 1 -0.000126694 0.000078774 0.000011151 15 8 0.002586181 0.000102758 -0.002864189 16 8 0.000397823 -0.001277559 -0.000285949 17 16 0.003774400 0.000574229 -0.003352075 18 1 -0.000085397 0.000013444 0.000064473 19 1 -0.000331772 0.000022013 0.000434323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774400 RMS 0.001080283 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 = 0.011742599 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.34596 # 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 -2.765143 -1.145059 -0.441595 2 6 0 -1.617970 -1.557368 0.137302 3 6 0 -0.640057 -0.607848 0.684334 4 6 0 -0.950127 0.830491 0.554491 5 6 0 -2.198469 1.199349 -0.122888 6 6 0 -3.062903 0.271508 -0.582998 7 1 0 0.783633 -2.106760 1.249805 8 1 0 -3.501130 -1.852294 -0.823658 9 1 0 -1.383090 -2.616020 0.243617 10 6 0 0.523538 -1.057513 1.212529 11 6 0 -0.092159 1.794474 0.958230 12 1 0 -2.398264 2.266391 -0.229879 13 1 0 -3.995913 0.544387 -1.071687 14 1 0 0.804395 1.613397 1.536268 15 8 0 1.481905 1.181598 -0.610515 16 8 0 3.216663 -0.676722 -0.156012 17 16 0 1.979955 -0.158131 -0.626363 18 1 0 1.189910 -0.451889 1.814284 19 1 0 -0.248052 2.844821 0.747933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464204 1.468723 0.000000 4 C 2.861690 2.514346 1.477099 0.000000 5 C 2.432888 2.829164 2.519170 1.467398 0.000000 6 C 1.454414 2.439561 2.872209 2.463771 1.349014 7 H 4.047161 2.703182 2.143220 3.480924 4.659139 8 H 1.089877 2.134647 3.465318 3.950222 3.391244 9 H 2.131504 1.089594 2.186112 3.487483 3.918700 10 C 3.682283 2.447861 1.354674 2.483800 3.779694 11 C 4.212507 3.773178 2.479186 1.352175 2.441215 12 H 3.437647 3.919798 3.491178 2.184982 1.090845 13 H 2.183126 3.396122 3.958917 3.464552 2.135416 14 H 4.925710 4.228322 2.783192 2.157585 3.455637 15 O 4.845542 4.203616 3.062919 2.719428 3.712579 16 O 6.006904 4.922930 3.947812 4.487610 5.731003 17 S 4.850167 3.935239 2.963889 3.310161 4.422156 18 H 4.605640 3.452325 2.156361 2.794877 4.237964 19 H 4.865169 4.650679 3.475433 2.141928 2.696300 6 7 8 9 10 6 C 0.000000 7 H 4.879669 0.000000 8 H 2.181856 4.766886 0.000000 9 H 3.441350 2.442631 2.491676 0.000000 10 C 4.225255 1.081646 4.579922 2.646311 0.000000 11 C 3.676974 4.008947 5.300484 4.650767 2.928751 12 H 2.132134 5.606995 4.304934 5.009263 4.654654 13 H 1.088019 5.938179 2.459758 4.306395 5.311230 14 H 4.609550 3.731228 6.009810 4.933964 2.705078 15 O 4.635116 3.842092 5.837856 4.833181 3.042297 16 O 6.365093 3.152930 6.852479 5.007825 3.044804 17 S 5.061313 2.957761 5.740332 4.255368 2.512283 18 H 4.935250 1.795076 5.561092 3.710902 1.083025 19 H 4.039394 5.082756 5.925817 5.600306 4.004923 11 12 13 14 15 11 C 0.000000 12 H 2.636746 0.000000 13 H 4.574120 2.495280 0.000000 14 H 1.082001 3.715199 5.566612 0.000000 15 O 2.305266 4.046896 5.534004 2.292192 0.000000 16 O 4.277458 6.339935 7.372301 3.731955 2.582501 17 S 3.258414 5.020389 6.033477 3.032693 1.429398 18 H 2.724459 4.943950 6.017820 2.119273 2.938229 19 H 1.082476 2.431894 4.759147 1.801533 2.757615 16 17 18 19 16 O 0.000000 17 S 1.421131 0.000000 18 H 2.835550 2.582097 0.000000 19 H 5.022213 3.983770 3.751417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261449 0.6727013 0.5823256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9962986532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.634743113443E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000021434 -0.000152333 -0.000406759 2 6 -0.000087890 -0.000015467 -0.000079212 3 6 -0.000516700 0.000110316 0.000622115 4 6 -0.000804069 0.000220044 0.000722419 5 6 -0.000689358 -0.000013993 0.000273573 6 6 -0.000217836 -0.000165173 -0.000294811 7 1 -0.000163062 -0.000002390 0.000296463 8 1 0.000027268 -0.000016360 -0.000069680 9 1 0.000010493 0.000001626 -0.000025632 10 6 -0.001559584 -0.000062445 0.002491547 11 6 -0.002122040 0.000654081 0.002347575 12 1 -0.000075967 -0.000005147 0.000022525 13 1 0.000000120 -0.000028499 -0.000062215 14 1 -0.000124471 0.000070049 0.000034159 15 8 0.002514968 0.000141877 -0.002749404 16 8 0.000388481 -0.001355441 -0.000298672 17 16 0.003796255 0.000583501 -0.003306465 18 1 -0.000089127 0.000023616 0.000077733 19 1 -0.000308917 0.000012138 0.000404741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796255 RMS 0.001059447 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= -0.0000080348 Current lowest Hessian eigenvalue = 0.0000445852 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 = 0.009882876 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.61518 # 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 -2.764819 -1.146141 -0.444091 2 6 0 -1.618692 -1.557447 0.136759 3 6 0 -0.642869 -0.607353 0.688288 4 6 0 -0.954711 0.832187 0.558993 5 6 0 -2.202911 1.199188 -0.121228 6 6 0 -3.064202 0.270655 -0.584747 7 1 0 0.772956 -2.106787 1.269683 8 1 0 -3.499062 -1.853620 -0.828931 9 1 0 -1.382286 -2.615905 0.241901 10 6 0 0.513980 -1.057591 1.227157 11 6 0 -0.105029 1.797772 0.971935 12 1 0 -2.403874 2.266049 -0.227920 13 1 0 -3.996147 0.542355 -1.076196 14 1 0 0.798254 1.616742 1.538983 15 8 0 1.493170 1.181975 -0.622550 16 8 0 3.218465 -0.682988 -0.157350 17 16 0 1.988360 -0.156636 -0.633715 18 1 0 1.184996 -0.448461 1.819530 19 1 0 -0.269168 2.849178 0.774287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464802 1.469385 0.000000 4 C 2.862944 2.515850 1.478594 0.000000 5 C 2.433218 2.829648 2.520444 1.468125 0.000000 6 C 1.454897 2.439678 2.873042 2.464429 1.348646 7 H 4.046692 2.702826 2.142634 3.482454 4.660460 8 H 1.089835 2.134495 3.465974 3.951406 3.391237 9 H 2.131241 1.089622 2.186385 3.488940 3.919212 10 C 3.681228 2.446858 1.353290 2.484906 3.780568 11 C 4.212628 3.774412 2.480797 1.350865 2.440167 12 H 3.438031 3.920284 3.492423 2.185238 1.090854 13 H 2.183287 3.395986 3.959761 3.465281 2.135202 14 H 4.925606 4.228869 2.783364 2.156107 3.455089 15 O 4.856176 4.214815 3.079392 2.740532 3.729964 16 O 6.008030 4.924354 3.953571 4.497144 5.738920 17 S 4.858785 3.945469 2.978960 3.325957 4.434823 18 H 4.605625 3.452858 2.155469 2.794166 4.237830 19 H 4.865726 4.652526 3.477737 2.141162 2.695139 6 7 8 9 10 6 C 0.000000 7 H 4.880054 0.000000 8 H 2.182034 4.766383 0.000000 9 H 3.441571 2.441435 2.491686 0.000000 10 C 4.225000 1.081522 4.578828 2.644787 0.000000 11 C 3.675874 4.013116 5.300494 4.652406 2.932816 12 H 2.131890 5.608633 4.304919 5.009775 4.655933 13 H 1.088055 5.938472 2.459457 4.306304 5.310980 14 H 4.608769 3.733341 6.009772 4.934823 2.707417 15 O 4.647750 3.862021 5.846350 4.841427 3.065271 16 O 6.368988 3.169249 6.851756 5.006244 3.061278 17 S 5.070834 2.983826 5.747144 4.263328 2.539362 18 H 4.934913 1.795036 5.561404 3.711828 1.082685 19 H 4.038312 5.088520 5.926114 5.602642 4.010144 11 12 13 14 15 11 C 0.000000 12 H 2.635076 0.000000 13 H 4.572932 2.495201 0.000000 14 H 1.081775 3.714455 5.565946 0.000000 15 O 2.340049 4.064223 5.545044 2.311743 0.000000 16 O 4.298263 6.349213 7.375389 3.744827 2.582855 17 S 3.283306 5.032474 6.041416 3.046611 1.427311 18 H 2.725463 4.943745 6.017574 2.119750 2.952465 19 H 1.082340 2.429285 4.757740 1.800847 2.799385 16 17 18 19 16 O 0.000000 17 S 1.420256 0.000000 18 H 2.845708 2.597877 0.000000 19 H 5.050518 4.014202 3.752539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125531 0.6693479 0.5805758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5982510994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.687628477016E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043716 -0.000153893 -0.000437698 2 6 -0.000085770 0.000001163 -0.000058746 3 6 -0.000540122 0.000131003 0.000641770 4 6 -0.000828376 0.000207925 0.000732239 5 6 -0.000719281 -0.000028051 0.000314487 6 6 -0.000225364 -0.000175112 -0.000291019 7 1 -0.000152217 0.000008260 0.000279208 8 1 0.000032926 -0.000017259 -0.000075850 9 1 0.000012077 0.000003669 -0.000022639 10 6 -0.001472330 0.000045934 0.002330987 11 6 -0.001980190 0.000560729 0.002170144 12 1 -0.000080689 -0.000006430 0.000030897 13 1 -0.000000775 -0.000029008 -0.000060758 14 1 -0.000120774 0.000060753 0.000052402 15 8 0.002404517 0.000170795 -0.002574573 16 8 0.000363583 -0.001390674 -0.000306086 17 16 0.003719113 0.000572996 -0.003175724 18 1 -0.000090402 0.000031845 0.000085983 19 1 -0.000279644 0.000005355 0.000364979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719113 RMS 0.001015326 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 = 0.008541947 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.88441 # 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 -2.764363 -1.147257 -0.446912 2 6 0 -1.619398 -1.557437 0.136340 3 6 0 -0.646051 -0.606656 0.692529 4 6 0 -0.959754 0.833811 0.563758 5 6 0 -2.207715 1.198960 -0.119212 6 6 0 -3.065628 0.269655 -0.586563 7 1 0 0.762528 -2.106138 1.289352 8 1 0 -3.496510 -1.855101 -0.834946 9 1 0 -1.381341 -2.615664 0.240315 10 6 0 0.504588 -1.057034 1.241538 11 6 0 -0.117568 1.800760 0.985252 12 1 0 -2.410121 2.265617 -0.225264 13 1 0 -3.996473 0.540165 -1.080816 14 1 0 0.791369 1.619883 1.542874 15 8 0 1.504504 1.182558 -0.634385 16 8 0 3.220244 -0.689722 -0.158787 17 16 0 1.997003 -0.155123 -0.641128 18 1 0 1.179465 -0.444588 1.825478 19 1 0 -0.289318 2.852957 0.799333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465324 1.469944 0.000000 4 C 2.864035 2.517119 1.479844 0.000000 5 C 2.433512 2.830045 2.521502 1.468737 0.000000 6 C 1.455301 2.439761 2.873735 2.464999 1.348347 7 H 4.046359 2.702607 2.142133 3.483682 4.661552 8 H 1.089795 2.134373 3.466542 3.952437 3.391247 9 H 2.131021 1.089645 2.186610 3.490162 3.919632 10 C 3.680359 2.446055 1.352117 2.485755 3.781235 11 C 4.212768 3.775399 2.482063 1.349786 2.439409 12 H 3.438360 3.920681 3.493457 2.185449 1.090858 13 H 2.183420 3.395863 3.960465 3.465907 2.135029 14 H 4.925397 4.229125 2.783296 2.154764 3.454593 15 O 4.866868 4.226151 3.096268 2.762198 3.747832 16 O 6.008982 4.925664 3.959781 4.507283 5.747297 17 S 4.867509 3.955919 2.994704 3.342477 4.448099 18 H 4.605570 3.453296 2.154611 2.793295 4.237459 19 H 4.866280 4.654057 3.479596 2.140544 2.694379 6 7 8 9 10 6 C 0.000000 7 H 4.880392 0.000000 8 H 2.182187 4.766033 0.000000 9 H 3.441746 2.440547 2.491703 0.000000 10 C 4.224748 1.081405 4.577934 2.643577 0.000000 11 C 3.675043 4.016329 5.300537 4.653693 2.935941 12 H 2.131687 5.609991 4.304912 5.010195 4.656935 13 H 1.088087 5.938746 2.459209 4.306223 5.310736 14 H 4.608041 3.734747 6.009613 4.935300 2.709047 15 O 4.660664 3.881598 5.854719 4.849710 3.087830 16 O 6.373035 3.184918 6.850553 5.004310 3.077437 17 S 5.080713 3.009507 5.753796 4.271347 2.566160 18 H 4.934460 1.794997 5.561668 3.712686 1.082375 19 H 4.037580 5.093046 5.926445 5.604537 4.014208 11 12 13 14 15 11 C 0.000000 12 H 2.633863 0.000000 13 H 4.572049 2.495128 0.000000 14 H 1.081585 3.713868 5.565336 0.000000 15 O 2.374135 4.082240 5.556322 2.332439 0.000000 16 O 4.318833 6.359202 7.378601 3.758904 2.583677 17 S 3.307870 5.045360 6.049669 3.061710 1.425479 18 H 2.725778 4.943266 6.017193 2.119558 2.967184 19 H 1.082211 2.427462 4.756781 1.800336 2.839645 16 17 18 19 16 O 0.000000 17 S 1.419425 0.000000 18 H 2.856952 2.614633 0.000000 19 H 5.077952 4.043605 3.752879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992563 0.6659371 0.5787947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2019965981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737568260439E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065623 -0.000152644 -0.000457716 2 6 -0.000081619 0.000013966 -0.000038104 3 6 -0.000553165 0.000146073 0.000648886 4 6 -0.000837418 0.000193777 0.000728534 5 6 -0.000734705 -0.000038833 0.000345504 6 6 -0.000227370 -0.000180629 -0.000280302 7 1 -0.000138218 0.000016880 0.000256134 8 1 0.000037882 -0.000017426 -0.000080035 9 1 0.000013152 0.000005256 -0.000019257 10 6 -0.001363230 0.000134975 0.002139269 11 6 -0.001823132 0.000477351 0.001972361 12 1 -0.000083899 -0.000007531 0.000037993 13 1 -0.000001683 -0.000029073 -0.000057867 14 1 -0.000115857 0.000052091 0.000065465 15 8 0.002278189 0.000190818 -0.002369516 16 8 0.000329374 -0.001391321 -0.000309032 17 16 0.003574373 0.000546644 -0.002993799 18 1 -0.000089522 0.000037966 0.000090053 19 1 -0.000248774 0.000001659 0.000321427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574373 RMS 0.000957979 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 = 0.007515901 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.15363 # 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 -2.763755 -1.148410 -0.450049 2 6 0 -1.620089 -1.557353 0.136046 3 6 0 -0.649582 -0.605775 0.697062 4 6 0 -0.965237 0.835387 0.568788 5 6 0 -2.212889 1.198672 -0.116847 6 6 0 -3.067175 0.268517 -0.588429 7 1 0 0.752472 -2.104845 1.308574 8 1 0 -3.493466 -1.856724 -0.841693 9 1 0 -1.380263 -2.615312 0.238881 10 6 0 0.495379 -1.055895 1.255609 11 6 0 -0.129829 1.803501 0.998159 12 1 0 -2.417020 2.265097 -0.221904 13 1 0 -3.996900 0.537811 -1.085508 14 1 0 0.783822 1.622847 1.547788 15 8 0 1.515976 1.183322 -0.645992 16 8 0 3.221977 -0.696886 -0.160325 17 16 0 2.005843 -0.153607 -0.648577 18 1 0 1.173409 -0.440288 1.832005 19 1 0 -0.308494 2.856255 0.822929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465775 1.470417 0.000000 4 C 2.864986 2.518194 1.480892 0.000000 5 C 2.433778 2.830379 2.522381 1.469254 0.000000 6 C 1.455642 2.439820 2.874306 2.465489 1.348104 7 H 4.046155 2.702520 2.141707 3.484648 4.662447 8 H 1.089757 2.134276 3.467033 3.953335 3.391272 9 H 2.130839 1.089664 2.186793 3.491190 3.919985 10 C 3.679644 2.445422 1.351117 2.486376 3.781722 11 C 4.212916 3.776170 2.483026 1.348893 2.438892 12 H 3.438649 3.921015 3.494317 2.185622 1.090857 13 H 2.183529 3.395753 3.961046 3.466443 2.134886 14 H 4.925092 4.229123 2.783009 2.153542 3.454158 15 O 4.877649 4.237663 3.113567 2.784451 3.766253 16 O 6.009725 4.926849 3.966407 4.517989 5.756109 17 S 4.876280 3.966550 3.011059 3.359673 4.461960 18 H 4.605483 3.453657 2.153782 2.792288 4.236889 19 H 4.866839 4.655323 3.481069 2.140049 2.693971 6 7 8 9 10 6 C 0.000000 7 H 4.880693 0.000000 8 H 2.182319 4.765836 0.000000 9 H 3.441886 2.439954 2.491730 0.000000 10 C 4.224492 1.081295 4.577214 2.642641 0.000000 11 C 3.674431 4.018704 5.300600 4.654675 2.938250 12 H 2.131520 5.611100 4.304914 5.010547 4.657693 13 H 1.088116 5.939006 2.459002 4.306156 5.310489 14 H 4.607366 3.735492 6.009345 4.935433 2.710023 15 O 4.673912 3.900681 5.862992 4.858067 3.109950 16 O 6.377202 3.199761 6.848843 5.002034 3.093233 17 S 5.090905 3.034586 5.760234 4.279403 2.592594 18 H 4.933909 1.794971 5.561895 3.713491 1.082095 19 H 4.037158 5.096471 5.926819 5.606055 4.017255 11 12 13 14 15 11 C 0.000000 12 H 2.633035 0.000000 13 H 4.571420 2.495065 0.000000 14 H 1.081428 3.713447 5.564787 0.000000 15 O 2.407598 4.101042 5.567913 2.354125 0.000000 16 O 4.339196 6.369885 7.381912 3.774044 2.584859 17 S 3.332132 5.059041 6.058208 3.077847 1.423852 18 H 2.725494 4.942554 6.016698 2.118746 2.982269 19 H 1.082090 2.426320 4.756223 1.799964 2.878389 16 17 18 19 16 O 0.000000 17 S 1.418635 0.000000 18 H 2.869121 2.632189 0.000000 19 H 5.104491 4.071947 3.752528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862607 0.6624811 0.5769825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8081406566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.784156827086E-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=2.23D-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 0.000085366 -0.000149366 -0.000466861 2 6 -0.000076270 0.000023454 -0.000019244 3 6 -0.000555948 0.000155906 0.000644521 4 6 -0.000833147 0.000179464 0.000714269 5 6 -0.000738250 -0.000047110 0.000366805 6 6 -0.000225080 -0.000182341 -0.000264694 7 1 -0.000122925 0.000023185 0.000230314 8 1 0.000041937 -0.000016979 -0.000082152 9 1 0.000013802 0.000006442 -0.000015857 10 6 -0.001245034 0.000202354 0.001936201 11 6 -0.001666409 0.000408331 0.001771807 12 1 -0.000085708 -0.000008539 0.000043564 13 1 -0.000002507 -0.000028784 -0.000054106 14 1 -0.000110160 0.000044791 0.000073658 15 8 0.002149521 0.000203916 -0.002154228 16 8 0.000290599 -0.001365190 -0.000308083 17 16 0.003386468 0.000508078 -0.002785311 18 1 -0.000086891 0.000041994 0.000090912 19 1 -0.000219364 0.000000395 0.000278484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386468 RMS 0.000894253 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 = 0.006712803 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.42286 # 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 -2.762987 -1.149604 -0.453480 2 6 0 -1.620762 -1.557205 0.135875 3 6 0 -0.653431 -0.604727 0.701872 4 6 0 -0.971137 0.836931 0.574074 5 6 0 -2.218430 1.198327 -0.114144 6 6 0 -3.068837 0.267249 -0.590329 7 1 0 0.742869 -2.102968 1.327162 8 1 0 -3.489935 -1.858479 -0.849126 9 1 0 -1.379060 -2.614859 0.237612 10 6 0 0.486373 -1.054235 1.269315 11 6 0 -0.141868 1.806065 1.010646 12 1 0 -2.424576 2.264492 -0.217856 13 1 0 -3.997438 0.535290 -1.090234 14 1 0 0.775693 1.625697 1.553564 15 8 0 1.527650 1.184252 -0.657347 16 8 0 3.223646 -0.704437 -0.161964 17 16 0 2.014838 -0.152105 -0.656036 18 1 0 1.166917 -0.435605 1.839005 19 1 0 -0.326764 2.859180 0.845023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470815 0.000000 4 C 2.865818 2.519111 1.481772 0.000000 5 C 2.434023 2.830666 2.523114 1.469690 0.000000 6 C 1.455933 2.439861 2.874771 2.465911 1.347906 7 H 4.046062 2.702549 2.141347 3.485394 4.663175 8 H 1.089721 2.134198 3.467455 3.954121 3.391310 9 H 2.130689 1.089680 2.186940 3.492058 3.920288 10 C 3.679057 2.444930 1.350260 2.486807 3.782057 11 C 4.213064 3.776763 2.483738 1.348148 2.438567 12 H 3.438908 3.921302 3.495035 2.185764 1.090853 13 H 2.183619 3.395654 3.961523 3.466901 2.134769 14 H 4.924710 4.228912 2.782546 2.152432 3.453790 15 O 4.888559 4.249386 3.131299 2.807306 3.785285 16 O 6.010236 4.927901 3.973397 4.529214 5.765327 17 S 4.885043 3.977313 3.027943 3.377486 4.476368 18 H 4.605370 3.453953 2.152984 2.791179 4.236166 19 H 4.867405 4.656369 3.482219 2.139654 2.693851 6 7 8 9 10 6 C 0.000000 7 H 4.880963 0.000000 8 H 2.182434 4.765777 0.000000 9 H 3.442002 2.439618 2.491767 0.000000 10 C 4.224229 1.081192 4.576639 2.641931 0.000000 11 C 3.673993 4.020383 5.300678 4.655405 2.939883 12 H 2.131382 5.611995 4.304925 5.010850 4.658246 13 H 1.088141 5.939252 2.458826 4.306103 5.310238 14 H 4.606741 3.735676 6.008991 4.935281 2.710450 15 O 4.687545 3.919180 5.871213 4.866535 3.131630 16 O 6.381459 3.213665 6.846618 4.999428 3.108630 17 S 5.101365 3.058896 5.766413 4.287460 2.618591 18 H 4.933283 1.794965 5.562094 3.714244 1.081846 19 H 4.036992 5.098969 5.927233 5.607261 4.019457 11 12 13 14 15 11 C 0.000000 12 H 2.632514 0.000000 13 H 4.570994 2.495010 0.000000 14 H 1.081300 3.713180 5.564299 0.000000 15 O 2.440520 4.120699 5.579887 2.376644 0.000000 16 O 4.359394 6.381228 7.385300 3.790124 2.586301 17 S 3.356134 5.073494 6.067001 3.094898 1.422393 18 H 2.724735 4.941662 6.016116 2.117427 2.997639 19 H 1.081975 2.425733 4.755999 1.799701 2.915707 16 17 18 19 16 O 0.000000 17 S 1.417884 0.000000 18 H 2.882062 2.650391 0.000000 19 H 5.130185 4.099282 3.751626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735654 0.6589919 0.5751388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4170335732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.827278950248E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-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 0.000101636 -0.000144601 -0.000465629 2 6 -0.000070047 0.000030386 -0.000003534 3 6 -0.000549169 0.000161366 0.000629730 4 6 -0.000817748 0.000165947 0.000691641 5 6 -0.000732126 -0.000053564 0.000378970 6 6 -0.000219783 -0.000181023 -0.000245755 7 1 -0.000107690 0.000027297 0.000204034 8 1 0.000044970 -0.000016062 -0.000082243 9 1 0.000014149 0.000007306 -0.000012729 10 6 -0.001126244 0.000249128 0.001735129 11 6 -0.001518859 0.000354261 0.001579753 12 1 -0.000086246 -0.000009514 0.000047531 13 1 -0.000003213 -0.000028218 -0.000049877 14 1 -0.000104118 0.000039127 0.000077742 15 8 0.002025686 0.000211843 -0.001941756 16 8 0.000250623 -0.001319556 -0.000303728 17 16 0.003174252 0.000461045 -0.002567575 18 1 -0.000083035 0.000044123 0.000089458 19 1 -0.000193035 0.000000710 0.000238836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174252 RMS 0.000828736 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 = 0.006097498 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.69209 # 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 -2.762062 -1.150836 -0.457167 2 6 0 -1.621409 -1.556998 0.135818 3 6 0 -0.657559 -0.603524 0.706927 4 6 0 -0.977422 0.838461 0.579594 5 6 0 -2.224329 1.197924 -0.111123 6 6 0 -3.070610 0.265858 -0.592240 7 1 0 0.733770 -2.100575 1.344983 8 1 0 -3.485944 -1.860352 -0.857165 9 1 0 -1.377733 -2.614315 0.236503 10 6 0 0.477585 -1.052124 1.282618 11 6 0 -0.153743 1.808521 1.022712 12 1 0 -2.432772 2.263798 -0.213159 13 1 0 -3.998092 0.532603 -1.094960 14 1 0 0.767047 1.628510 1.560047 15 8 0 1.539587 1.185337 -0.668428 16 8 0 3.225236 -0.712330 -0.163701 17 16 0 2.023948 -0.150638 -0.663484 18 1 0 1.160070 -0.430601 1.846388 19 1 0 -0.344251 2.861835 0.865641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466494 1.471151 0.000000 4 C 2.866550 2.519897 1.482514 0.000000 5 C 2.434250 2.830917 2.523726 1.470062 0.000000 6 C 1.456183 2.439889 2.875148 2.466274 1.347743 7 H 4.046058 2.702669 2.141045 3.485962 4.663764 8 H 1.089687 2.134135 3.467818 3.954814 3.391358 9 H 2.130567 1.089694 2.187059 3.492795 3.920553 10 C 3.678573 2.444549 1.349523 2.487086 3.782271 11 C 4.213212 3.777213 2.484253 1.347523 2.438389 12 H 3.439141 3.921553 3.495637 2.185884 1.090846 13 H 2.183694 3.395566 3.961911 3.467294 2.134671 14 H 4.924278 4.228547 2.781958 2.151426 3.453483 15 O 4.899644 4.261350 3.149457 2.830762 3.804972 16 O 6.010503 4.928807 3.980695 4.540900 5.774911 17 S 4.893756 3.988152 3.045261 3.395847 4.491279 18 H 4.605238 3.454192 2.152219 2.790010 4.235340 19 H 4.867973 4.657238 3.483112 2.139340 2.693950 6 7 8 9 10 6 C 0.000000 7 H 4.881203 0.000000 8 H 2.182535 4.765831 0.000000 9 H 3.442099 2.439488 2.491811 0.000000 10 C 4.223962 1.081097 4.576184 2.641401 0.000000 11 C 3.673689 4.021513 5.300767 4.655937 2.940989 12 H 2.131268 5.612713 4.304942 5.011116 4.658633 13 H 1.088165 5.939483 2.458674 4.306062 5.309983 14 H 4.606166 3.735430 6.008578 4.934917 2.710453 15 O 4.701612 3.937053 5.879439 4.875142 3.152882 16 O 6.385779 3.226570 6.843887 4.996502 3.123602 17 S 5.112051 3.082330 5.772309 4.295476 2.644094 18 H 4.932607 1.794980 5.562269 3.714940 1.081625 19 H 4.037022 5.100727 5.927677 5.608219 4.020990 11 12 13 14 15 11 C 0.000000 12 H 2.632229 0.000000 13 H 4.570724 2.494961 0.000000 14 H 1.081196 3.713043 5.563867 0.000000 15 O 2.472989 4.141254 5.592305 2.399858 0.000000 16 O 4.379470 6.393187 7.388746 3.807037 2.587915 17 S 3.379926 5.088678 6.076014 3.112757 1.421077 18 H 2.723639 4.940651 6.015473 2.115750 3.013236 19 H 1.081867 2.425568 4.756031 1.799520 2.951755 16 17 18 19 16 O 0.000000 17 S 1.417171 0.000000 18 H 2.895642 2.669106 0.000000 19 H 5.155137 4.125722 3.750331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611662 0.6554805 0.5732636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0288551760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.867000079739E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113680 -0.000138772 -0.000455031 2 6 -0.000063003 0.000035457 0.000008213 3 6 -0.000534077 0.000163419 0.000605913 4 6 -0.000793534 0.000153658 0.000662477 5 6 -0.000718231 -0.000058659 0.000382769 6 6 -0.000212718 -0.000177458 -0.000224614 7 1 -0.000093379 0.000029584 0.000178844 8 1 0.000046930 -0.000014834 -0.000080480 9 1 0.000014324 0.000007931 -0.000010077 10 6 -0.001012307 0.000278319 0.001544498 11 6 -0.001384792 0.000313417 0.001402897 12 1 -0.000085657 -0.000010475 0.000049923 13 1 -0.000003820 -0.000027452 -0.000045431 14 1 -0.000098083 0.000035014 0.000078694 15 8 0.001909863 0.000215912 -0.001740204 16 8 0.000211629 -0.001260873 -0.000296481 17 16 0.002951990 0.000409288 -0.002352206 18 1 -0.000078431 0.000044690 0.000086459 19 1 -0.000170382 0.000001835 0.000203837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951990 RMS 0.000764417 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 = 0.005656223 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.96132 # 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 -2.760988 -1.152105 -0.461062 2 6 0 -1.622020 -1.556738 0.135855 3 6 0 -0.661919 -0.602181 0.712180 4 6 0 -0.984053 0.839986 0.585317 5 6 0 -2.230568 1.197465 -0.107814 6 6 0 -3.072493 0.264352 -0.594140 7 1 0 0.725193 -2.097740 1.361955 8 1 0 -3.481537 -1.862332 -0.865703 9 1 0 -1.376276 -2.613684 0.235533 10 6 0 0.469023 -1.049629 1.295491 11 6 0 -0.165513 1.810931 1.034373 12 1 0 -2.441579 2.263012 -0.207873 13 1 0 -3.998871 0.529752 -1.099647 14 1 0 0.757939 1.631369 1.567101 15 8 0 1.551836 1.186571 -0.679222 16 8 0 3.226734 -0.720521 -0.165528 17 16 0 2.033133 -0.149225 -0.670905 18 1 0 1.152935 -0.425338 1.854079 19 1 0 -0.361102 2.864313 0.884873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867199 2.520575 1.483142 0.000000 5 C 2.434462 2.831137 2.524238 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 4.046118 2.702852 2.140791 3.486391 4.664239 8 H 1.089655 2.134084 3.468132 3.955427 3.391412 9 H 2.130466 1.089706 2.187154 3.493425 3.920785 10 C 3.678172 2.444253 1.348885 2.487251 3.782392 11 C 4.213359 3.777557 2.484620 1.346994 2.438316 12 H 3.439353 3.921774 3.496143 2.185985 1.090838 13 H 2.183755 3.395487 3.962226 3.467632 2.134588 14 H 4.923821 4.228084 2.781301 2.150517 3.453229 15 O 4.910952 4.273576 3.168019 2.854805 3.825337 16 O 6.010525 4.929554 3.988232 4.552985 5.784820 17 S 4.902387 3.999012 3.062907 3.414681 4.506639 18 H 4.605091 3.454379 2.151489 2.788821 4.234456 19 H 4.868532 4.657964 3.483805 2.139089 2.694200 6 7 8 9 10 6 C 0.000000 7 H 4.881415 0.000000 8 H 2.182624 4.765969 0.000000 9 H 3.442180 2.439507 2.491862 0.000000 10 C 4.223694 1.081008 4.575825 2.641005 0.000000 11 C 3.673485 4.022235 5.300864 4.656319 2.941703 12 H 2.131172 5.613284 4.304964 5.011351 4.658893 13 H 1.088187 5.939695 2.458542 4.306031 5.309727 14 H 4.605639 3.734891 6.008131 4.934412 2.710165 15 O 4.716158 3.954294 5.887736 4.883908 3.173731 16 O 6.390144 3.238463 6.840678 4.993257 3.138130 17 S 5.122925 3.104825 5.777913 4.303401 2.669060 18 H 4.931906 1.795015 5.562419 3.715570 1.081432 19 H 4.037192 5.101923 5.928137 5.608981 4.022021 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570568 2.494917 0.000000 14 H 1.081113 3.713006 5.563483 0.000000 15 O 2.505099 4.162722 5.605222 2.423651 0.000000 16 O 4.399471 6.405702 7.392234 3.824701 2.589626 17 S 3.403562 5.104540 6.085221 3.131343 1.419883 18 H 2.722338 4.939575 6.014799 2.113865 3.029025 19 H 1.081767 2.425704 4.756244 1.799400 2.986728 16 17 18 19 16 O 0.000000 17 S 1.416498 0.000000 18 H 2.909740 2.688221 0.000000 19 H 5.179473 4.151412 3.748797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490577 0.6519569 0.5713568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6436862259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.903491067203E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121262 -0.000132240 -0.000436538 2 6 -0.000055132 0.000039178 0.000015743 3 6 -0.000512314 0.000162945 0.000574867 4 6 -0.000762779 0.000142722 0.000628426 5 6 -0.000698202 -0.000062647 0.000379103 6 6 -0.000204947 -0.000172358 -0.000202091 7 1 -0.000080456 0.000030501 0.000155680 8 1 0.000047838 -0.000013443 -0.000077154 9 1 0.000014439 0.000008384 -0.000008024 10 6 -0.000906417 0.000293759 0.001369094 11 6 -0.001265563 0.000282989 0.001244606 12 1 -0.000084091 -0.000011405 0.000050847 13 1 -0.000004374 -0.000026556 -0.000040923 14 1 -0.000092302 0.000032146 0.000077509 15 8 0.001802895 0.000217007 -0.001554169 16 8 0.000174841 -0.001194543 -0.000286900 17 16 0.002730131 0.000356259 -0.002146498 18 1 -0.000073479 0.000044096 0.000082523 19 1 -0.000151350 0.000003206 0.000173900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730131 RMS 0.000703141 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 = 0.005377676 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.23056 # 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 -2.759785 -1.153408 -0.465108 2 6 0 -1.622581 -1.556426 0.135963 3 6 0 -0.666463 -0.600707 0.717576 4 6 0 -0.990992 0.841516 0.591204 5 6 0 -2.237122 1.196948 -0.104255 6 6 0 -3.074489 0.262738 -0.596002 7 1 0 0.717137 -2.094530 1.378043 8 1 0 -3.476771 -1.864407 -0.874611 9 1 0 -1.374677 -2.612970 0.234667 10 6 0 0.460693 -1.046807 1.307923 11 6 0 -0.177235 1.813346 1.045658 12 1 0 -2.450948 2.262130 -0.202082 13 1 0 -3.999789 0.526740 -1.104252 14 1 0 0.748409 1.634343 1.574625 15 8 0 1.564438 1.187947 -0.689721 16 8 0 3.228127 -0.728971 -0.167434 17 16 0 2.042361 -0.147883 -0.678285 18 1 0 1.145572 -0.419874 1.862022 19 1 0 -0.377475 2.866688 0.902849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471677 0.000000 4 C 2.867777 2.521165 1.483676 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456586 2.439911 2.875693 2.466861 1.347497 7 H 4.046221 2.703072 2.140578 3.486716 4.664620 8 H 1.089625 2.134042 3.468404 3.955974 3.391471 9 H 2.130382 1.089718 2.187229 3.493967 3.920989 10 C 3.677836 2.444019 1.348331 2.487336 3.782445 11 C 4.213503 3.777821 2.484881 1.346545 2.438315 12 H 3.439544 3.921968 3.496569 2.186074 1.090828 13 H 2.183807 3.395413 3.962481 3.467927 2.134518 14 H 4.923361 4.227569 2.780619 2.149699 3.453019 15 O 4.922529 4.286073 3.186955 2.879410 3.846389 16 O 6.010312 4.930122 3.995939 4.565406 5.795007 17 S 4.910919 4.009837 3.080780 3.433911 4.522395 18 H 4.604934 3.454518 2.150797 2.787649 4.233553 19 H 4.869074 4.658577 3.484346 2.138889 2.694546 6 7 8 9 10 6 C 0.000000 7 H 4.881598 0.000000 8 H 2.182704 4.766159 0.000000 9 H 3.442247 2.439626 2.491916 0.000000 10 C 4.223429 1.080927 4.575538 2.640705 0.000000 11 C 3.673352 4.022670 5.300966 4.656592 2.942144 12 H 2.131091 5.613737 4.304988 5.011558 4.659059 13 H 1.088207 5.939885 2.458427 4.306007 5.309476 14 H 4.605157 3.734182 6.007674 4.933827 2.709701 15 O 4.731219 3.970922 5.896171 4.892838 3.194208 16 O 6.394539 3.249358 6.837030 4.989684 3.152205 17 S 5.133959 3.126362 5.783236 4.311181 2.693466 18 H 4.931202 1.795067 5.562543 3.716128 1.081263 19 H 4.037449 5.102712 5.928597 5.609593 4.022692 11 12 13 14 15 11 C 0.000000 12 H 2.632116 0.000000 13 H 4.570491 2.494874 0.000000 14 H 1.081047 3.713043 5.563141 0.000000 15 O 2.536944 4.185091 5.618687 2.447945 0.000000 16 O 4.419441 6.418706 7.395756 3.843049 2.591375 17 S 3.427099 5.121012 6.094599 3.150594 1.418797 18 H 2.720944 4.938484 6.014116 2.111905 3.044984 19 H 1.081674 2.426037 4.756571 1.799325 3.020839 16 17 18 19 16 O 0.000000 17 S 1.415865 0.000000 18 H 2.924256 2.707650 0.000000 19 H 5.203329 4.176509 3.747155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372346 0.6484296 0.5694190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2615665847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.936977850262E-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 0.000124580 -0.000125310 -0.000411919 2 6 -0.000046482 0.000041889 0.000019292 3 6 -0.000485703 0.000160644 0.000538627 4 6 -0.000727569 0.000133109 0.000591084 5 6 -0.000673432 -0.000065640 0.000369032 6 6 -0.000197252 -0.000166331 -0.000178864 7 1 -0.000069093 0.000030487 0.000134991 8 1 0.000047772 -0.000012017 -0.000072635 9 1 0.000014568 0.000008718 -0.000006599 10 6 -0.000810141 0.000299223 0.001211108 11 6 -0.001160784 0.000259982 0.001105870 12 1 -0.000081708 -0.000012262 0.000050473 13 1 -0.000004927 -0.000025589 -0.000036452 14 1 -0.000086914 0.000030152 0.000075036 15 8 0.001704360 0.000215802 -0.001385801 16 8 0.000140863 -0.001124850 -0.000275545 17 16 0.002515890 0.000304799 -0.001954619 18 1 -0.000068497 0.000042722 0.000078081 19 1 -0.000135530 0.000004472 0.000148841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515890 RMS 0.000645949 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 = 0.005243073 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.49980 # 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 -2.758475 -1.154744 -0.469245 2 6 0 -1.623077 -1.556064 0.136112 3 6 0 -0.671142 -0.599111 0.723056 4 6 0 -0.998197 0.843058 0.597213 5 6 0 -2.243959 1.196373 -0.100492 6 6 0 -3.076602 0.261020 -0.597799 7 1 0 0.709587 -2.091003 1.393251 8 1 0 -3.471710 -1.866568 -0.883754 9 1 0 -1.372916 -2.612176 0.233857 10 6 0 0.452594 -1.043710 1.319913 11 6 0 -0.188956 1.815804 1.056608 12 1 0 -2.460822 2.261151 -0.195885 13 1 0 -4.000860 0.523570 -1.108730 14 1 0 0.738482 1.637482 1.582545 15 8 0 1.577420 1.189460 -0.699924 16 8 0 3.229407 -0.737645 -0.169410 17 16 0 2.051604 -0.146624 -0.685613 18 1 0 1.138023 -0.414252 1.870170 19 1 0 -0.393511 2.869015 0.919720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868296 2.521681 1.484134 0.000000 5 C 2.434842 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467102 1.347403 7 H 4.046346 2.703308 2.140400 3.486963 4.664926 8 H 1.089595 2.134007 3.468641 3.956464 3.391531 9 H 2.130313 1.089728 2.187289 3.494436 3.921166 10 C 3.677550 2.443829 1.347846 2.487365 3.782449 11 C 4.213645 3.778029 2.485070 1.346160 2.438362 12 H 3.439718 3.922138 3.496928 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134457 14 H 4.922913 4.227040 2.779947 2.148963 3.452846 15 O 4.934418 4.298841 3.206226 2.904542 3.868114 16 O 6.009875 4.930492 4.003744 4.578096 5.805420 17 S 4.919347 4.020576 3.098780 3.453462 4.538487 18 H 4.604767 3.454615 2.150144 2.786518 4.232661 19 H 4.869590 4.659098 3.484774 2.138728 2.694943 6 7 8 9 10 6 C 0.000000 7 H 4.881753 0.000000 8 H 2.182776 4.766379 0.000000 9 H 3.442303 2.439802 2.491972 0.000000 10 C 4.223170 1.080854 4.575305 2.640471 0.000000 11 C 3.673270 4.022915 5.301070 4.656789 2.942403 12 H 2.131020 5.614096 4.305012 5.011739 4.659157 13 H 1.088226 5.940051 2.458328 4.305988 5.309231 14 H 4.604717 3.733399 6.007223 4.933209 2.709151 15 O 4.746825 3.986973 5.904813 4.901925 3.214347 16 O 6.398952 3.259291 6.832988 4.985766 3.165825 17 S 5.145131 3.146950 5.788304 4.318762 2.717302 18 H 4.930509 1.795133 5.562640 3.716612 1.081116 19 H 4.037757 5.103218 5.929045 5.610088 4.023117 11 12 13 14 15 11 C 0.000000 12 H 2.632194 0.000000 13 H 4.570467 2.494833 0.000000 14 H 1.080995 3.713128 5.562834 0.000000 15 O 2.568617 4.208322 5.632738 2.472692 0.000000 16 O 4.439417 6.432121 7.399307 3.862031 2.593114 17 S 3.450589 5.138015 6.104138 3.170468 1.417807 18 H 2.719541 4.937413 6.013441 2.109970 3.061102 19 H 1.081589 2.426488 4.756962 1.799283 3.054295 16 17 18 19 16 O 0.000000 17 S 1.415271 0.000000 18 H 2.939108 2.727321 0.000000 19 H 5.226828 4.201162 3.745503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256925 0.6449059 0.5674510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8825327220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.967708871951E-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 0.000124127 -0.000118234 -0.000383054 2 6 -0.000037260 0.000043791 0.000019503 3 6 -0.000456019 0.000157058 0.000499275 4 6 -0.000689705 0.000124661 0.000551925 5 6 -0.000645141 -0.000067689 0.000353778 6 6 -0.000190086 -0.000159862 -0.000155589 7 1 -0.000059271 0.000029903 0.000116893 8 1 0.000046865 -0.000010652 -0.000067318 9 1 0.000014747 0.000008973 -0.000005756 10 6 -0.000723949 0.000297897 0.001070904 11 6 -0.001069095 0.000241829 0.000986063 12 1 -0.000078671 -0.000012996 0.000049016 13 1 -0.000005506 -0.000024595 -0.000032098 14 1 -0.000081985 0.000028688 0.000071925 15 8 0.001613345 0.000212722 -0.001235581 16 8 0.000109791 -0.001054889 -0.000262985 17 16 0.002313902 0.000257045 -0.001778543 18 1 -0.000063689 0.000040892 0.000073479 19 1 -0.000122400 0.000005460 0.000128164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313902 RMS 0.000593326 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 = 0.005229352 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.76905 # 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 -2.757084 -1.156109 -0.473412 2 6 0 -1.623493 -1.555652 0.136272 3 6 0 -0.675910 -0.597401 0.728564 4 6 0 -1.005629 0.844616 0.603301 5 6 0 -2.251045 1.195740 -0.096574 6 6 0 -3.078838 0.259204 -0.599503 7 1 0 0.702518 -2.087204 1.407605 8 1 0 -3.466425 -1.868808 -0.892999 9 1 0 -1.370972 -2.611302 0.233049 10 6 0 0.444723 -1.040377 1.331471 11 6 0 -0.200719 1.818326 1.067268 12 1 0 -2.471131 2.260073 -0.189391 13 1 0 -4.002103 0.520247 -1.113034 14 1 0 0.728174 1.640816 1.590823 15 8 0 1.590798 1.191104 -0.709838 16 8 0 3.230561 -0.746513 -0.171443 17 16 0 2.060840 -0.145454 -0.692885 18 1 0 1.130322 -0.408505 1.878489 19 1 0 -0.409335 2.871331 0.935645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868764 2.522134 1.484527 0.000000 5 C 2.435011 2.831643 2.525324 1.471114 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 4.046481 2.703545 2.140251 3.487154 4.665171 8 H 1.089567 2.133978 3.468849 3.956905 3.391591 9 H 2.130253 1.089738 2.187337 3.494844 3.921320 10 C 3.677304 2.443670 1.347421 2.487359 3.782420 11 C 4.213783 3.778197 2.485209 1.345830 2.438439 12 H 3.439874 3.922283 3.497230 2.186223 1.090805 13 H 2.183887 3.395278 3.962850 3.468411 2.134405 14 H 4.922487 4.226519 2.779309 2.148303 3.452702 15 O 4.946654 4.311872 3.225790 2.930157 3.890486 16 O 6.009230 4.930642 4.011579 4.590994 5.816009 17 S 4.927675 4.031187 3.116821 3.473264 4.554859 18 H 4.604593 3.454673 2.149532 2.785446 4.231800 19 H 4.870076 4.659545 3.485118 2.138596 2.695363 6 7 8 9 10 6 C 0.000000 7 H 4.881881 0.000000 8 H 2.182841 4.766608 0.000000 9 H 3.442347 2.440004 2.492028 0.000000 10 C 4.222920 1.080787 4.575111 2.640281 0.000000 11 C 3.673222 4.023038 5.301173 4.656932 2.942547 12 H 2.130957 5.614380 4.305035 5.011896 4.659206 13 H 1.088244 5.940192 2.458241 4.305972 5.308994 14 H 4.604316 3.732608 6.006787 4.932593 2.708580 15 O 4.762994 4.002489 5.913723 4.911152 3.234183 16 O 6.403376 3.268309 6.828602 4.981482 3.178993 17 S 5.156429 3.166621 5.793155 4.326094 2.740572 18 H 4.929839 1.795210 5.562707 3.717023 1.080989 19 H 4.038086 5.103532 5.929473 5.610495 4.023376 11 12 13 14 15 11 C 0.000000 12 H 2.632319 0.000000 13 H 4.570476 2.494791 0.000000 14 H 1.080954 3.713246 5.562557 0.000000 15 O 2.600201 4.232355 5.647403 2.497880 0.000000 16 O 4.459427 6.445865 7.402885 3.881606 2.594813 17 S 3.474078 5.155466 6.113834 3.190937 1.416903 18 H 2.718185 4.936386 6.012785 2.108125 3.077373 19 H 1.081511 2.427004 4.757380 1.799265 3.087282 16 17 18 19 16 O 0.000000 17 S 1.414716 0.000000 18 H 2.954230 2.747184 0.000000 19 H 5.250075 4.225502 3.743905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144272 0.6413916 0.5654544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5066390717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.995934767485E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120605 -0.000111199 -0.000351766 2 6 -0.000027760 0.000045026 0.000017250 3 6 -0.000424863 0.000152556 0.000458737 4 6 -0.000650660 0.000117186 0.000512320 5 6 -0.000614389 -0.000068839 0.000334659 6 6 -0.000183595 -0.000153308 -0.000132919 7 1 -0.000050874 0.000029003 0.000101285 8 1 0.000045276 -0.000009408 -0.000061576 9 1 0.000014968 0.000009176 -0.000005387 10 6 -0.000647577 0.000292198 0.000947774 11 6 -0.000988768 0.000226597 0.000883565 12 1 -0.000075143 -0.000013561 0.000046720 13 1 -0.000006109 -0.000023605 -0.000027944 14 1 -0.000077523 0.000027492 0.000068607 15 8 0.001528824 0.000208121 -0.001102899 16 8 0.000081496 -0.000986736 -0.000249734 17 16 0.002126711 0.000214358 -0.001618823 18 1 -0.000059189 0.000038832 0.000068901 19 1 -0.000111431 0.000006111 0.000111229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126711 RMS 0.000545376 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 = 0.005307339 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.03829 # 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 -2.755639 -1.157502 -0.477556 2 6 0 -1.623815 -1.555193 0.136417 3 6 0 -0.680729 -0.595586 0.734050 4 6 0 -1.013250 0.846192 0.609425 5 6 0 -2.258343 1.195052 -0.092555 6 6 0 -3.081203 0.257295 -0.601091 7 1 0 0.695903 -2.083172 1.421152 8 1 0 -3.460981 -1.871118 -0.902224 9 1 0 -1.368826 -2.610350 0.232194 10 6 0 0.437073 -1.036840 1.342612 11 6 0 -0.212554 1.820924 1.077691 12 1 0 -2.481802 2.258898 -0.182710 13 1 0 -4.003534 0.516776 -1.117122 14 1 0 0.717494 1.644353 1.599442 15 8 0 1.604578 1.192873 -0.719472 16 8 0 3.231579 -0.755552 -0.173520 17 16 0 2.070054 -0.144375 -0.700095 18 1 0 1.122494 -0.402656 1.886955 19 1 0 -0.425044 2.873659 0.950779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472217 0.000000 4 C 2.869187 2.522534 1.484866 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457019 2.439879 2.876157 2.467504 1.347254 7 H 4.046616 2.703775 2.140126 3.487303 4.665365 8 H 1.089540 2.133954 3.469030 3.957302 3.391651 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677088 2.443533 1.347047 2.487330 3.782369 11 C 4.213916 3.778336 2.485316 1.345544 2.438533 12 H 3.440015 3.922407 3.497483 2.186289 1.090793 13 H 2.183917 3.395215 3.962981 3.468613 2.134358 14 H 4.922089 4.226023 2.778716 2.147713 3.452584 15 O 4.959262 4.325152 3.245604 2.956211 3.913463 16 O 6.008393 4.930551 4.019382 4.604038 5.826720 17 S 4.935915 4.041636 3.134832 3.493255 4.571454 18 H 4.604413 3.454697 2.148959 2.784440 4.230980 19 H 4.870531 4.659932 3.485399 2.138488 2.695785 6 7 8 9 10 6 C 0.000000 7 H 4.881986 0.000000 8 H 2.182900 4.766836 0.000000 9 H 3.442381 2.440214 2.492084 0.000000 10 C 4.222681 1.080728 4.574946 2.640120 0.000000 11 C 3.673198 4.023087 5.301274 4.657040 2.942620 12 H 2.130900 5.614602 4.305057 5.012030 4.659220 13 H 1.088262 5.940310 2.458167 4.305957 5.308767 14 H 4.603952 3.731850 6.006373 4.931998 2.708024 15 O 4.779735 4.017516 5.922949 4.920499 3.253749 16 O 6.407799 3.276462 6.823918 4.976807 3.191715 17 S 5.167841 3.185422 5.797831 4.333139 2.763290 18 H 4.929196 1.795295 5.562745 3.717367 1.080879 19 H 4.038420 5.103719 5.929877 5.610833 4.023529 11 12 13 14 15 11 C 0.000000 12 H 2.632474 0.000000 13 H 4.570507 2.494751 0.000000 14 H 1.080922 3.713385 5.562307 0.000000 15 O 2.631770 4.257115 5.662699 2.523513 0.000000 16 O 4.479488 6.459855 7.406489 3.901739 2.596451 17 S 3.497602 5.173278 6.123684 3.211983 1.416078 18 H 2.716905 4.935416 6.012154 2.106404 3.093797 19 H 1.081439 2.427547 4.757804 1.799264 3.119960 16 17 18 19 16 O 0.000000 17 S 1.414200 0.000000 18 H 2.969568 2.767202 0.000000 19 H 5.273151 4.249639 3.742398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034342 0.6378914 0.5634314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1339650813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.102189623968E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114827 -0.000104371 -0.000319662 2 6 -0.000018408 0.000045678 0.000013505 3 6 -0.000393503 0.000147417 0.000418647 4 6 -0.000611564 0.000110489 0.000473411 5 6 -0.000582123 -0.000069166 0.000313028 6 6 -0.000177672 -0.000146863 -0.000111538 7 1 -0.000043740 0.000027956 0.000087945 8 1 0.000043183 -0.000008315 -0.000055719 9 1 0.000015197 0.000009342 -0.000005348 10 6 -0.000580371 0.000283796 0.000840391 11 6 -0.000918017 0.000212990 0.000796247 12 1 -0.000071285 -0.000013930 0.000043842 13 1 -0.000006715 -0.000022638 -0.000024058 14 1 -0.000073486 0.000026392 0.000065311 15 8 0.001449834 0.000202303 -0.000986474 16 8 0.000055706 -0.000921595 -0.000236231 17 16 0.001955361 0.000177392 -0.001475141 18 1 -0.000055057 0.000036680 0.000064457 19 1 -0.000102168 0.000006444 0.000097387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955361 RMS 0.000501966 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 = 0.005447186 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.30754 # 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 -2.754164 -1.158920 -0.481629 2 6 0 -1.624033 -1.554688 0.136524 3 6 0 -0.685566 -0.593674 0.739474 4 6 0 -1.021027 0.847787 0.615552 5 6 0 -2.265815 1.194309 -0.088481 6 6 0 -3.083698 0.255299 -0.602545 7 1 0 0.689714 -2.078935 1.433948 8 1 0 -3.455439 -1.873492 -0.911327 9 1 0 -1.366462 -2.609322 0.231251 10 6 0 0.429634 -1.033124 1.353358 11 6 0 -0.224486 1.823598 1.087922 12 1 0 -2.492762 2.257629 -0.175946 13 1 0 -4.005164 0.513163 -1.120963 14 1 0 0.706449 1.648090 1.608397 15 8 0 1.618755 1.194761 -0.728841 16 8 0 3.232450 -0.764741 -0.175630 17 16 0 2.079236 -0.143382 -0.707244 18 1 0 1.114555 -0.396721 1.895546 19 1 0 -0.440713 2.876008 0.965260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869572 2.522889 1.485160 0.000000 5 C 2.435310 2.831871 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 4.046747 2.703992 2.140022 3.487422 4.665520 8 H 1.089514 2.133934 3.469189 3.957661 3.391708 9 H 2.130160 1.089757 2.187407 3.495514 3.921566 10 C 3.676897 2.443412 1.346715 2.487288 3.782301 11 C 4.214046 3.778453 2.485401 1.345296 2.438638 12 H 3.440142 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395152 3.963084 3.468793 2.134318 14 H 4.921723 4.225558 2.778172 2.147184 3.452487 15 O 4.972257 4.338663 3.265630 2.982655 3.936997 16 O 6.007376 4.930202 4.027100 4.617173 5.837499 17 S 4.944084 4.051904 3.152758 3.513380 4.588219 18 H 4.604226 3.454695 2.148426 2.783504 4.230206 19 H 4.870954 4.660270 3.485631 2.138397 2.696197 6 7 8 9 10 6 C 0.000000 7 H 4.882068 0.000000 8 H 2.182954 4.767055 0.000000 9 H 3.442408 2.440420 2.492139 0.000000 10 C 4.222451 1.080675 4.574802 2.639979 0.000000 11 C 3.673192 4.023092 5.301371 4.657122 2.942650 12 H 2.130849 5.614775 4.305078 5.012143 4.659208 13 H 1.088278 5.940405 2.458102 4.305942 5.308549 14 H 4.603623 3.731143 6.005986 4.931435 2.707504 15 O 4.797041 4.032103 5.932531 4.929944 3.273077 16 O 6.412212 3.283802 6.818977 4.971723 3.204000 17 S 5.179362 3.203410 5.802375 4.339869 2.785481 18 H 4.928582 1.795386 5.562755 3.717652 1.080784 19 H 4.038750 5.103822 5.930254 5.611117 4.023610 11 12 13 14 15 11 C 0.000000 12 H 2.632645 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.080896 3.713538 5.562082 0.000000 15 O 2.663381 4.282517 5.678626 2.549606 0.000000 16 O 4.499608 6.474007 7.410111 3.922396 2.598019 17 S 3.521188 5.191367 6.133688 3.233591 1.415322 18 H 2.715714 4.934510 6.011550 2.104817 3.110376 19 H 1.081373 2.428095 4.758222 1.799275 3.152456 16 17 18 19 16 O 0.000000 17 S 1.413719 0.000000 18 H 2.985078 2.787347 0.000000 19 H 5.296113 4.273655 3.740995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927073 0.6344096 0.5613845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7646135646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.104581721130E-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 0.000107564 -0.000097832 -0.000288051 2 6 -0.000009585 0.000045833 0.000009157 3 6 -0.000362974 0.000141815 0.000380324 4 6 -0.000573256 0.000104386 0.000436142 5 6 -0.000549150 -0.000068782 0.000290092 6 6 -0.000172060 -0.000140642 -0.000091993 7 1 -0.000037706 0.000026850 0.000076606 8 1 0.000040763 -0.000007375 -0.000050003 9 1 0.000015386 0.000009479 -0.000005493 10 6 -0.000521447 0.000273749 0.000747133 11 6 -0.000855183 0.000200219 0.000721799 12 1 -0.000067236 -0.000014099 0.000040611 13 1 -0.000007269 -0.000021696 -0.000020524 14 1 -0.000069829 0.000025295 0.000062144 15 8 0.001375593 0.000195534 -0.000884648 16 8 0.000032144 -0.000860029 -0.000222841 17 16 0.001799768 0.000146274 -0.001346691 18 1 -0.000051302 0.000034518 0.000060211 19 1 -0.000094221 0.000006502 0.000086023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799768 RMS 0.000462810 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 = 0.005631316 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.57679 # 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 -2.752680 -1.160362 -0.485595 2 6 0 -1.624144 -1.554139 0.136581 3 6 0 -0.690396 -0.591674 0.744806 4 6 0 -1.028930 0.849397 0.621654 5 6 0 -2.273424 1.193515 -0.084397 6 6 0 -3.086322 0.253220 -0.603856 7 1 0 0.683919 -2.074520 1.446052 8 1 0 -3.449853 -1.875925 -0.920229 9 1 0 -1.363877 -2.608220 0.230194 10 6 0 0.422394 -1.029252 1.363734 11 6 0 -0.236526 1.826343 1.098005 12 1 0 -2.503938 2.256271 -0.169189 13 1 0 -4.006994 0.509414 -1.124540 14 1 0 0.695047 1.652009 1.617691 15 8 0 1.633314 1.196760 -0.737959 16 8 0 3.233161 -0.774060 -0.177763 17 16 0 2.088378 -0.142470 -0.714334 18 1 0 1.106521 -0.390711 1.904247 19 1 0 -0.456391 2.878380 0.979206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523205 1.485415 0.000000 5 C 2.435444 2.831960 2.525956 1.471629 0.000000 6 C 1.457229 2.439827 2.876316 2.467826 1.347143 7 H 4.046870 2.704194 2.139934 3.487517 4.665641 8 H 1.089489 2.133918 3.469329 3.957986 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921663 10 C 3.676725 2.443303 1.346420 2.487236 3.782223 11 C 4.214171 3.778556 2.485469 1.345079 2.438750 12 H 3.440257 3.922596 3.497873 2.186407 1.090769 13 H 2.183965 3.395092 3.963164 3.468955 2.134281 14 H 4.921389 4.225130 2.777678 2.146712 3.452411 15 O 4.985646 4.352390 3.285836 3.009444 3.961030 16 O 6.006187 4.929579 4.034687 4.630345 5.848294 17 S 4.952199 4.061981 3.170561 3.533592 4.605105 18 H 4.604036 3.454670 2.147930 2.782636 4.229481 19 H 4.871347 4.660567 3.485825 2.138320 2.696596 6 7 8 9 10 6 C 0.000000 7 H 4.882132 0.000000 8 H 2.183004 4.767263 0.000000 9 H 3.442426 2.440618 2.492193 0.000000 10 C 4.222231 1.080628 4.574673 2.639852 0.000000 11 C 3.673198 4.023069 5.301465 4.657185 2.942654 12 H 2.130802 5.614907 4.305097 5.012238 4.659177 13 H 1.088294 5.940481 2.458046 4.305928 5.308340 14 H 4.603328 3.730496 6.005627 4.930910 2.707026 15 O 4.814895 4.046298 5.942491 4.939469 3.292198 16 O 6.416597 3.290381 6.813812 4.966219 3.215859 17 S 5.190982 3.220651 5.806829 4.346277 2.807178 18 H 4.927998 1.795480 5.562739 3.717885 1.080703 19 H 4.039069 5.103868 5.930605 5.611357 4.023644 11 12 13 14 15 11 C 0.000000 12 H 2.632827 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.080877 3.713702 5.561883 0.000000 15 O 2.695077 4.308471 5.695171 2.576177 0.000000 16 O 4.519779 6.488242 7.413740 3.943537 2.599511 17 S 3.544852 5.209655 6.143841 3.255743 1.414630 18 H 2.714614 4.933667 6.010974 2.103361 3.127112 19 H 1.081311 2.428637 4.758627 1.799294 3.184866 16 17 18 19 16 O 0.000000 17 S 1.413273 0.000000 18 H 3.000720 2.807603 0.000000 19 H 5.318993 4.297611 3.739699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822381 0.6309494 0.5593169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3987007138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.106790129697E-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=5.97D-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 0.000099556 -0.000091637 -0.000257920 2 6 -0.000001666 0.000045558 0.000004968 3 6 -0.000333975 0.000135866 0.000344658 4 6 -0.000536310 0.000098709 0.000401181 5 6 -0.000516146 -0.000067817 0.000266862 6 6 -0.000166441 -0.000134654 -0.000074714 7 1 -0.000032612 0.000025732 0.000066995 8 1 0.000038170 -0.000006576 -0.000044596 9 1 0.000015482 0.000009589 -0.000005690 10 6 -0.000469906 0.000262692 0.000666369 11 6 -0.000798795 0.000187866 0.000657970 12 1 -0.000063119 -0.000014081 0.000037234 13 1 -0.000007723 -0.000020778 -0.000017390 14 1 -0.000066477 0.000024153 0.000059112 15 8 0.001305437 0.000188076 -0.000795603 16 8 0.000010535 -0.000802160 -0.000209856 17 16 0.001659186 0.000120731 -0.001232396 18 1 -0.000047906 0.000032389 0.000056195 19 1 -0.000087289 0.000006342 0.000076621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659186 RMS 0.000427543 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 = 0.005847301 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.84604 # 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 -2.751205 -1.161826 -0.489426 2 6 0 -1.624148 -1.553549 0.136583 3 6 0 -0.695200 -0.589598 0.750030 4 6 0 -1.036931 0.851020 0.627711 5 6 0 -2.281134 1.192673 -0.080337 6 6 0 -3.089067 0.251065 -0.605022 7 1 0 0.678485 -2.069948 1.457529 8 1 0 -3.444262 -1.878411 -0.928872 9 1 0 -1.361073 -2.607048 0.229014 10 6 0 0.415341 -1.025245 1.373767 11 6 0 -0.248679 1.829148 1.107975 12 1 0 -2.515266 2.254831 -0.162513 13 1 0 -4.009018 0.505539 -1.127852 14 1 0 0.683303 1.656087 1.627322 15 8 0 1.648239 1.198864 -0.746841 16 8 0 3.233699 -0.783491 -0.179910 17 16 0 2.097478 -0.141626 -0.721372 18 1 0 1.098404 -0.384640 1.913044 19 1 0 -0.472109 2.880769 0.992714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523487 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 4.046986 2.704383 2.139861 3.487593 4.665734 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089776 2.187452 3.496035 3.921745 10 C 3.676568 2.443204 1.346157 2.487180 3.782137 11 C 4.214292 3.778645 2.485526 1.344890 2.438865 12 H 3.440361 3.922666 3.498020 2.186462 1.090756 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.921088 4.224736 2.777231 2.146289 3.452353 15 O 4.999422 4.366318 3.306195 3.036532 3.985503 16 O 6.004833 4.928675 4.042108 4.643507 5.859055 17 S 4.960275 4.071868 3.188221 3.553856 4.622069 18 H 4.603843 3.454627 2.147469 2.781832 4.228801 19 H 4.871714 4.660830 3.485988 2.138254 2.696977 6 7 8 9 10 6 C 0.000000 7 H 4.882179 0.000000 8 H 2.183051 4.767457 0.000000 9 H 3.442439 2.440804 2.492246 0.000000 10 C 4.222019 1.080586 4.574557 2.639736 0.000000 11 C 3.673215 4.023031 5.301556 4.657234 2.942640 12 H 2.130760 5.615006 4.305116 5.012316 4.659132 13 H 1.088310 5.940540 2.457999 4.305913 5.308140 14 H 4.603067 3.729905 6.005297 4.930422 2.706591 15 O 4.833270 4.060148 5.952841 4.949062 3.311144 16 O 6.420935 3.296255 6.808448 4.960294 3.227305 17 S 5.202691 3.237216 5.811227 4.352368 2.828422 18 H 4.927442 1.795575 5.562702 3.718075 1.080633 19 H 4.039378 5.103873 5.930934 5.611562 4.023644 11 12 13 14 15 11 C 0.000000 12 H 2.633015 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.080861 3.713872 5.561710 0.000000 15 O 2.726884 4.334891 5.712304 2.603230 0.000000 16 O 4.539988 6.502485 7.417354 3.965117 2.600929 17 S 3.568601 5.228072 6.154132 3.278419 1.413994 18 H 2.713600 4.932885 6.010426 2.102026 3.144009 19 H 1.081255 2.429165 4.759017 1.799319 3.217255 16 17 18 19 16 O 0.000000 17 S 1.412859 0.000000 18 H 3.016460 2.827959 0.000000 19 H 5.341804 4.321544 3.738504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720156 0.6275138 0.5572319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0363471096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.108833037103E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091389 -0.000085815 -0.000229919 2 6 0.000005062 0.000044903 0.000001481 3 6 -0.000306978 0.000129647 0.000312238 4 6 -0.000501071 0.000093325 0.000368892 5 6 -0.000483661 -0.000066422 0.000244123 6 6 -0.000160518 -0.000128847 -0.000059952 7 1 -0.000028325 0.000024617 0.000058859 8 1 0.000035541 -0.000005893 -0.000039611 9 1 0.000015449 0.000009665 -0.000005839 10 6 -0.000424850 0.000251002 0.000596550 11 6 -0.000747584 0.000175734 0.000602725 12 1 -0.000059030 -0.000013906 0.000033864 13 1 -0.000008030 -0.000019879 -0.000014689 14 1 -0.000063366 0.000022953 0.000056181 15 8 0.001238823 0.000180162 -0.000717507 16 8 -0.000009336 -0.000747851 -0.000197495 17 16 0.001532459 0.000100278 -0.001131058 18 1 -0.000044839 0.000030305 0.000052419 19 1 -0.000081136 0.000006024 0.000068739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532459 RMS 0.000395762 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 = 0.006094921 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.11529 # 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 -2.749748 -1.163311 -0.493108 2 6 0 -1.624050 -1.552923 0.136535 3 6 0 -0.699969 -0.587455 0.755141 4 6 0 -1.045008 0.852651 0.633713 5 6 0 -2.288914 1.191785 -0.076331 6 6 0 -3.091920 0.248839 -0.606052 7 1 0 0.673380 -2.065243 1.468441 8 1 0 -3.438698 -1.880942 -0.937222 9 1 0 -1.358067 -2.605809 0.227720 10 6 0 0.408460 -1.021123 1.383489 11 6 0 -0.260941 1.832000 1.117859 12 1 0 -2.526689 2.253313 -0.155974 13 1 0 -4.011218 0.501548 -1.130914 14 1 0 0.671236 1.660298 1.637282 15 8 0 1.663504 1.201068 -0.755500 16 8 0 3.234053 -0.793019 -0.182063 17 16 0 2.106534 -0.140840 -0.728367 18 1 0 1.090212 -0.378521 1.921927 19 1 0 -0.487878 2.883168 1.005858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435682 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.047093 2.704557 2.139800 3.487654 4.665805 8 H 1.089442 2.133893 3.469559 3.958550 3.391870 9 H 2.130063 1.089785 2.187469 3.496252 3.921816 10 C 3.676426 2.443112 1.345921 2.487119 3.782045 11 C 4.214411 3.778725 2.485572 1.344724 2.438984 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469234 2.134221 14 H 4.920818 4.224377 2.776826 2.145912 3.452313 15 O 5.013574 4.380434 3.326688 3.063877 4.010357 16 O 6.003310 4.927486 4.049338 4.656617 5.869735 17 S 4.968326 4.081580 3.205733 3.574144 4.639074 18 H 4.603649 3.454571 2.147042 2.781087 4.228166 19 H 4.872057 4.661063 3.486124 2.138197 2.697340 6 7 8 9 10 6 C 0.000000 7 H 4.882211 0.000000 8 H 2.183094 4.767637 0.000000 9 H 3.442447 2.440978 2.492298 0.000000 10 C 4.221817 1.080549 4.574451 2.639629 0.000000 11 C 3.673242 4.022980 5.301644 4.657271 2.942612 12 H 2.130720 5.615077 4.305133 5.012381 4.659075 13 H 1.088324 5.940582 2.457957 4.305899 5.307946 14 H 4.602836 3.729366 6.004998 4.929969 2.706193 15 O 4.852127 4.073702 5.963579 4.958722 3.329946 16 O 6.425198 3.301479 6.802899 4.953957 3.238358 17 S 5.214474 3.253186 5.815598 4.358169 2.849261 18 H 4.926915 1.795670 5.562646 3.718228 1.080574 19 H 4.039675 5.103849 5.931242 5.611737 4.023619 11 12 13 14 15 11 C 0.000000 12 H 2.633206 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.080849 3.714049 5.561563 0.000000 15 O 2.758811 4.361693 5.729985 2.630759 0.000000 16 O 4.560208 6.516668 7.420928 3.987080 2.602275 17 S 3.592434 5.246557 6.164544 3.301586 1.413410 18 H 2.712663 4.932160 6.009904 2.100796 3.161073 19 H 1.081202 2.429675 4.759394 1.799347 3.249659 16 17 18 19 16 O 0.000000 17 S 1.412474 0.000000 18 H 3.032266 2.848414 0.000000 19 H 5.364538 4.345473 3.737400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620255 0.6241052 0.5551332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6776623576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.110726456177E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083492 -0.000080360 -0.000204410 2 6 0.000010459 0.000043917 -0.000000976 3 6 -0.000282232 0.000123206 0.000283311 4 6 -0.000467726 0.000088107 0.000339421 5 6 -0.000452070 -0.000064729 0.000222392 6 6 -0.000154089 -0.000123168 -0.000047765 7 1 -0.000024725 0.000023509 0.000051976 8 1 0.000032980 -0.000005302 -0.000035101 9 1 0.000015263 0.000009698 -0.000005872 10 6 -0.000385493 0.000238891 0.000536290 11 6 -0.000700498 0.000163771 0.000554286 12 1 -0.000055042 -0.000013609 0.000030618 13 1 -0.000008161 -0.000018991 -0.000012421 14 1 -0.000060428 0.000021699 0.000053303 15 8 0.001175301 0.000171997 -0.000648603 16 8 -0.000027671 -0.000696824 -0.000185931 17 16 0.001418283 0.000084319 -0.001041442 18 1 -0.000042064 0.000028272 0.000048893 19 1 -0.000075578 0.000005596 0.000062031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418283 RMS 0.000367063 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 = 0.006376220 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.38455 # 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 -2.748316 -1.164814 -0.496634 2 6 0 -1.623861 -1.552265 0.136449 3 6 0 -0.704698 -0.585257 0.760145 4 6 0 -1.053143 0.854282 0.639653 5 6 0 -2.296735 1.190853 -0.072399 6 6 0 -3.094865 0.246549 -0.606959 7 1 0 0.668566 -2.060427 1.478855 8 1 0 -3.433179 -1.883513 -0.945264 9 1 0 -1.354880 -2.604511 0.226334 10 6 0 0.401731 -1.016908 1.392935 11 6 0 -0.273302 1.834882 1.127672 12 1 0 -2.538158 2.251724 -0.149613 13 1 0 -4.013569 0.497452 -1.133754 14 1 0 0.658873 1.664613 1.647549 15 8 0 1.679085 1.203366 -0.763945 16 8 0 3.234208 -0.802625 -0.184219 17 16 0 2.115549 -0.140096 -0.735333 18 1 0 1.081954 -0.372368 1.930891 19 1 0 -0.503698 2.885565 1.018689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347024 7 H 4.047191 2.704719 2.139749 3.487703 4.665857 8 H 1.089420 2.133884 3.469654 3.958795 3.391920 9 H 2.130040 1.089794 2.187482 3.496445 3.921877 10 C 3.676294 2.443028 1.345708 2.487056 3.781948 11 C 4.214527 3.778796 2.485609 1.344578 2.439104 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.920580 4.224050 2.776459 2.145574 3.452288 15 O 5.028081 4.394731 3.347304 3.091442 4.035535 16 O 6.001614 4.926015 4.056360 4.669635 5.880289 17 S 4.976364 4.091139 3.223107 3.594438 4.656089 18 H 4.603456 3.454506 2.146647 2.780397 4.227573 19 H 4.872379 4.661271 3.486237 2.138145 2.697685 6 7 8 9 10 6 C 0.000000 7 H 4.882231 0.000000 8 H 2.183134 4.767805 0.000000 9 H 3.442451 2.441141 2.492349 0.000000 10 C 4.221621 1.080516 4.574353 2.639531 0.000000 11 C 3.673277 4.022920 5.301731 4.657299 2.942575 12 H 2.130684 5.615126 4.305150 5.012435 4.659008 13 H 1.088339 5.940611 2.457921 4.305884 5.307760 14 H 4.602636 3.728871 6.004728 4.929551 2.705828 15 O 4.871421 4.087009 5.974691 4.968452 3.348638 16 O 6.429358 3.306115 6.797173 4.947229 3.249040 17 S 5.226317 3.268648 5.819962 4.363716 2.869756 18 H 4.926414 1.795765 5.562576 3.718351 1.080524 19 H 4.039961 5.103802 5.931532 5.611886 4.023575 11 12 13 14 15 11 C 0.000000 12 H 2.633398 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.080840 3.714229 5.561440 0.000000 15 O 2.790850 4.388803 5.748163 2.658737 0.000000 16 O 4.580407 6.530732 7.424425 4.009363 2.603553 17 S 3.616343 5.265060 6.175054 3.325208 1.412873 18 H 2.711796 4.931487 6.009408 2.099660 3.178308 19 H 1.081153 2.430167 4.759757 1.799377 3.282090 16 17 18 19 16 O 0.000000 17 S 1.412115 0.000000 18 H 3.048116 2.868976 0.000000 19 H 5.387176 4.369402 3.736379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522515 0.6207257 0.5530244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3227357888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112484328247E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-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 0.000076160 -0.000075267 -0.000181521 2 6 0.000014459 0.000042633 -0.000002278 3 6 -0.000259793 0.000116563 0.000257903 4 6 -0.000436322 0.000082986 0.000312702 5 6 -0.000421655 -0.000062863 0.000201993 6 6 -0.000147034 -0.000117548 -0.000038048 7 1 -0.000021719 0.000022408 0.000046167 8 1 0.000030552 -0.000004776 -0.000031075 9 1 0.000014916 0.000009677 -0.000005755 10 6 -0.000351157 0.000226490 0.000484379 11 6 -0.000656679 0.000151985 0.000511164 12 1 -0.000051199 -0.000013225 0.000027561 13 1 -0.000008108 -0.000018105 -0.000010569 14 1 -0.000057602 0.000020402 0.000050432 15 8 0.001114496 0.000163746 -0.000587282 16 8 -0.000044625 -0.000648766 -0.000175290 17 16 0.001315335 0.000072265 -0.000962321 18 1 -0.000039553 0.000026291 0.000045624 19 1 -0.000070472 0.000005104 0.000056216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315335 RMS 0.000341061 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 = 0.006702042 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.65380 # 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 -2.746911 -1.166333 -0.500003 2 6 0 -1.623595 -1.551582 0.136342 3 6 0 -0.709389 -0.583018 0.765056 4 6 0 -1.061320 0.855908 0.645532 5 6 0 -2.304573 1.189880 -0.068554 6 6 0 -3.097881 0.244201 -0.607765 7 1 0 0.664004 -2.055524 1.488839 8 1 0 -3.427715 -1.886117 -0.952999 9 1 0 -1.351544 -2.603161 0.224887 10 6 0 0.395134 -1.012621 1.402146 11 6 0 -0.285746 1.837781 1.137422 12 1 0 -2.549630 2.250071 -0.143455 13 1 0 -4.016038 0.493265 -1.136409 14 1 0 0.646248 1.669002 1.658094 15 8 0 1.694955 1.205754 -0.772178 16 8 0 3.234153 -0.812294 -0.186374 17 16 0 2.124526 -0.139380 -0.742287 18 1 0 1.073631 -0.366199 1.939938 19 1 0 -0.519554 2.887949 1.031241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 4.047282 2.704869 2.139706 3.487742 4.665894 8 H 1.089399 2.133876 3.469738 3.959019 3.391969 9 H 2.130020 1.089803 2.187492 3.496617 3.921929 10 C 3.676172 2.442950 1.345516 2.486991 3.781849 11 C 4.214641 3.778860 2.485638 1.344450 2.439224 12 H 3.440620 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394861 3.963317 3.469465 2.134175 14 H 4.920370 4.223752 2.776124 2.145272 3.452277 15 O 5.042921 4.409205 3.368036 3.119190 4.060980 16 O 5.999736 4.924267 4.063165 4.682526 5.890676 17 S 4.984399 4.100575 3.240366 3.614727 4.673089 18 H 4.603267 3.454435 2.146280 2.779757 4.227018 19 H 4.872682 4.661457 3.486331 2.138100 2.698014 6 7 8 9 10 6 C 0.000000 7 H 4.882239 0.000000 8 H 2.183171 4.767960 0.000000 9 H 3.442451 2.441294 2.492399 0.000000 10 C 4.221433 1.080487 4.574263 2.639439 0.000000 11 C 3.673320 4.022852 5.301816 4.657318 2.942527 12 H 2.130651 5.615156 4.305165 5.012478 4.658935 13 H 1.088352 5.940627 2.457890 4.305869 5.307579 14 H 4.602464 3.728412 6.004487 4.929161 2.705489 15 O 4.891103 4.100121 5.986160 4.978265 3.367255 16 O 6.433382 3.310230 6.791266 4.940137 3.259380 17 S 5.238202 3.283695 5.824335 4.369062 2.889972 18 H 4.925940 1.795857 5.562495 3.718450 1.080482 19 H 4.040236 5.103737 5.931806 5.612013 4.023515 11 12 13 14 15 11 C 0.000000 12 H 2.633591 0.000000 13 H 4.570899 2.494529 0.000000 14 H 1.080832 3.714412 5.561342 0.000000 15 O 2.822978 4.416152 5.766780 2.687119 0.000000 16 O 4.600546 6.544621 7.427808 4.031892 2.604768 17 S 3.640313 5.283541 6.185637 3.349236 1.412377 18 H 2.710989 4.930863 6.008937 2.098604 3.195725 19 H 1.081108 2.430639 4.760107 1.799408 3.314536 16 17 18 19 16 O 0.000000 17 S 1.411781 0.000000 18 H 3.063995 2.889665 0.000000 19 H 5.409686 4.393322 3.735431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426747 0.6173766 0.5509090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9716278812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.114118704118E-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 0.000069535 -0.000070521 -0.000161203 2 6 0.000017120 0.000041082 -0.000002444 3 6 -0.000239627 0.000109748 0.000235854 4 6 -0.000406818 0.000077878 0.000288537 5 6 -0.000392562 -0.000060921 0.000183070 6 6 -0.000139357 -0.000111939 -0.000030586 7 1 -0.000019225 0.000021304 0.000041276 8 1 0.000028304 -0.000004295 -0.000027515 9 1 0.000014420 0.000009594 -0.000005485 10 6 -0.000321260 0.000213884 0.000439767 11 6 -0.000615435 0.000140436 0.000472148 12 1 -0.000047529 -0.000012788 0.000024736 13 1 -0.000007879 -0.000017219 -0.000009086 14 1 -0.000054838 0.000019084 0.000047531 15 8 0.001056095 0.000155593 -0.000532137 16 8 -0.000060346 -0.000603364 -0.000165675 17 16 0.001222399 0.000063498 -0.000892487 18 1 -0.000037277 0.000024365 0.000042615 19 1 -0.000065721 0.000004582 0.000051086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222399 RMS 0.000317408 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 = 0.007082275 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.92306 # 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 -2.745533 -1.167868 -0.503222 2 6 0 -1.623268 -1.550879 0.136235 3 6 0 -0.714048 -0.580751 0.769893 4 6 0 -1.069525 0.857520 0.651352 5 6 0 -2.312404 1.188866 -0.064805 6 6 0 -3.100946 0.241802 -0.608490 7 1 0 0.659650 -2.050556 1.498468 8 1 0 -3.422310 -1.888748 -0.960441 9 1 0 -1.348093 -2.601768 0.223420 10 6 0 0.388644 -1.008284 1.411165 11 6 0 -0.298251 1.840679 1.147108 12 1 0 -2.561073 2.248357 -0.137513 13 1 0 -4.018592 0.489000 -1.138923 14 1 0 0.633401 1.673440 1.668874 15 8 0 1.711088 1.208230 -0.780199 16 8 0 3.233874 -0.822012 -0.188531 17 16 0 2.133471 -0.138673 -0.749248 18 1 0 1.065241 -0.360031 1.949077 19 1 0 -0.535425 2.890308 1.043528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871279 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.047365 2.705008 2.139671 3.487772 4.665917 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921974 10 C 3.676059 2.442877 1.345341 2.486925 3.781748 11 C 4.214752 3.778916 2.485660 1.344336 2.439346 12 H 3.440692 3.922832 3.498391 2.186652 1.090707 13 H 2.184035 3.394807 3.963326 3.469566 2.134155 14 H 4.920185 4.223478 2.775817 2.145001 3.452278 15 O 5.058066 4.423852 3.388883 3.147085 4.086643 16 O 5.997663 4.922251 4.069751 4.695261 5.900860 17 S 4.992439 4.109926 3.257543 3.635005 4.690056 18 H 4.603082 3.454359 2.145941 2.779163 4.226499 19 H 4.872967 4.661623 3.486407 2.138058 2.698326 6 7 8 9 10 6 C 0.000000 7 H 4.882239 0.000000 8 H 2.183206 4.768103 0.000000 9 H 3.442449 2.441437 2.492448 0.000000 10 C 4.221251 1.080461 4.574178 2.639353 0.000000 11 C 3.673368 4.022777 5.301899 4.657328 2.942472 12 H 2.130621 5.615170 4.305180 5.012514 4.658856 13 H 1.088366 5.940633 2.457864 4.305855 5.307404 14 H 4.602316 3.727984 6.004271 4.928798 2.705173 15 O 4.911124 4.113092 5.997961 4.988178 3.385834 16 O 6.437236 3.313897 6.785172 4.932713 3.269413 17 S 5.250113 3.298434 5.828727 4.374265 2.909988 18 H 4.925491 1.795947 5.562408 3.718528 1.080446 19 H 4.040501 5.103656 5.932063 5.612121 4.023441 11 12 13 14 15 11 C 0.000000 12 H 2.633783 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.080825 3.714596 5.561264 0.000000 15 O 2.855161 4.443677 5.785776 2.715840 0.000000 16 O 4.620580 6.558291 7.431034 4.054589 2.605923 17 S 3.664324 5.301969 6.196264 3.373615 1.411919 18 H 2.710238 4.930283 6.008490 2.097619 3.213333 19 H 1.081065 2.431092 4.760444 1.799439 3.346967 16 17 18 19 16 O 0.000000 17 S 1.411469 0.000000 18 H 3.079897 2.910511 0.000000 19 H 5.432026 4.417214 3.734549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332750 0.6140591 0.5487903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6243663180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.115639980118E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063663 -0.000066092 -0.000143311 2 6 0.000018562 0.000039284 -0.000001584 3 6 -0.000221591 0.000102776 0.000216873 4 6 -0.000379116 0.000072755 0.000266648 5 6 -0.000364868 -0.000058966 0.000165637 6 6 -0.000131143 -0.000106345 -0.000025055 7 1 -0.000017178 0.000020190 0.000037179 8 1 0.000026249 -0.000003844 -0.000024384 9 1 0.000013794 0.000009442 -0.000005072 10 6 -0.000295330 0.000201138 0.000401564 11 6 -0.000576240 0.000129192 0.000436275 12 1 -0.000044043 -0.000012321 0.000022150 13 1 -0.000007496 -0.000016330 -0.000007926 14 1 -0.000052101 0.000017763 0.000044592 15 8 0.000999883 0.000147641 -0.000481983 16 8 -0.000074929 -0.000560376 -0.000157145 17 16 0.001138342 0.000057541 -0.000830813 18 1 -0.000035220 0.000022496 0.000039879 19 1 -0.000061239 0.000004056 0.000046476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138342 RMS 0.000295800 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 = 0.007536220 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.19231 # 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 -2.744179 -1.169417 -0.506299 2 6 0 -1.622897 -1.550166 0.136149 3 6 0 -0.718685 -0.578470 0.774681 4 6 0 -1.077746 0.859109 0.657117 5 6 0 -2.320211 1.187814 -0.061158 6 6 0 -3.104038 0.239357 -0.609159 7 1 0 0.655455 -2.045547 1.507818 8 1 0 -3.416961 -1.891400 -0.967609 9 1 0 -1.344562 -2.600342 0.221972 10 6 0 0.382231 -1.003918 1.420045 11 6 0 -0.310792 1.843563 1.156717 12 1 0 -2.572457 2.246586 -0.131794 13 1 0 -4.021194 0.484668 -1.141339 14 1 0 0.620377 1.677898 1.679835 15 8 0 1.727458 1.210795 -0.787999 16 8 0 3.233360 -0.831764 -0.190693 17 16 0 2.142391 -0.137960 -0.756239 18 1 0 1.056775 -0.353885 1.958325 19 1 0 -0.551280 2.892631 1.055552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 4.047442 2.705137 2.139641 3.487794 4.665930 8 H 1.089358 2.133867 3.469878 3.959414 3.392060 9 H 2.129989 1.089820 2.187504 3.496905 3.922012 10 C 3.675953 2.442808 1.345182 2.486858 3.781645 11 C 4.214860 3.778965 2.485674 1.344235 2.439466 12 H 3.440758 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963327 3.469659 2.134138 14 H 4.920022 4.223226 2.775534 2.144758 3.452289 15 O 5.073490 4.438675 3.409847 3.175092 4.112475 16 O 5.995380 4.919975 4.076121 4.707809 5.910805 17 S 5.000494 4.119233 3.274679 3.655270 4.706977 18 H 4.602903 3.454281 2.145625 2.778611 4.226012 19 H 4.873235 4.661771 3.486468 2.138020 2.698622 6 7 8 9 10 6 C 0.000000 7 H 4.882230 0.000000 8 H 2.183239 4.768236 0.000000 9 H 3.442445 2.441570 2.492497 0.000000 10 C 4.221075 1.080439 4.574098 2.639273 0.000000 11 C 3.673421 4.022696 5.301981 4.657330 2.942409 12 H 2.130592 5.615171 4.305194 5.012543 4.658772 13 H 1.088379 5.940629 2.457840 4.305841 5.307233 14 H 4.602191 3.727582 6.004077 4.928457 2.704874 15 O 4.931433 4.125982 6.010069 4.998211 3.404415 16 O 6.440887 3.317198 6.778878 4.924990 3.279184 17 S 5.262035 3.312978 5.833149 4.379391 2.929890 18 H 4.925066 1.796033 5.562316 3.718590 1.080416 19 H 4.040755 5.103564 5.932306 5.612211 4.023356 11 12 13 14 15 11 C 0.000000 12 H 2.633974 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.080820 3.714780 5.561205 0.000000 15 O 2.887348 4.471324 5.805094 2.744817 0.000000 16 O 4.640463 6.571698 7.434061 4.077372 2.607021 17 S 3.688352 5.320318 6.206911 3.398283 1.411494 18 H 2.709537 4.929743 6.008066 2.096698 3.231150 19 H 1.081024 2.431526 4.760768 1.799468 3.379335 16 17 18 19 16 O 0.000000 17 S 1.411176 0.000000 18 H 3.095830 2.931559 0.000000 19 H 5.454150 4.441051 3.733726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240314 0.6107737 0.5466713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809447011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.117057165967E-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 0.000058504 -0.000061974 -0.000127602 2 6 0.000018956 0.000037269 0.000000112 3 6 -0.000205518 0.000095663 0.000200658 4 6 -0.000353098 0.000067583 0.000246693 5 6 -0.000338605 -0.000057057 0.000149666 6 6 -0.000122524 -0.000100758 -0.000021129 7 1 -0.000015529 0.000019066 0.000033771 8 1 0.000024392 -0.000003411 -0.000021640 9 1 0.000013064 0.000009223 -0.000004548 10 6 -0.000272957 0.000188317 0.000369002 11 6 -0.000538700 0.000118337 0.000402808 12 1 -0.000040748 -0.000011841 0.000019803 13 1 -0.000006988 -0.000015443 -0.000007030 14 1 -0.000049359 0.000016454 0.000041612 15 8 0.000945699 0.000140035 -0.000435865 16 8 -0.000088506 -0.000519584 -0.000149755 17 16 0.001062257 0.000053889 -0.000776230 18 1 -0.000033366 0.000020680 0.000037407 19 1 -0.000056974 0.000003551 0.000042266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062257 RMS 0.000275986 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 = 0.008068745 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.46157 # 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 -2.742845 -1.170979 -0.509246 2 6 0 -1.622500 -1.549448 0.136107 3 6 0 -0.723311 -0.576190 0.779448 4 6 0 -1.085972 0.860667 0.662829 5 6 0 -2.327976 1.186722 -0.057616 6 6 0 -3.107136 0.236871 -0.609793 7 1 0 0.651367 -2.040524 1.516973 8 1 0 -3.411663 -1.894066 -0.974528 9 1 0 -1.340987 -2.598896 0.220584 10 6 0 0.375863 -0.999547 1.428838 11 6 0 -0.323338 1.846418 1.166233 12 1 0 -2.583758 2.244761 -0.126298 13 1 0 -4.023810 0.480283 -1.143698 14 1 0 0.607226 1.682354 1.690917 15 8 0 1.744042 1.213450 -0.795564 16 8 0 3.232596 -0.841539 -0.192868 17 16 0 2.151297 -0.137219 -0.763281 18 1 0 1.048219 -0.347780 1.967708 19 1 0 -0.567082 2.894908 1.067297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871685 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876400 2.468561 1.346924 7 H 4.047511 2.705257 2.139616 3.487810 4.665933 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345036 2.486791 3.781542 11 C 4.214965 3.779007 2.485681 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394702 3.963321 3.469745 2.134123 14 H 4.919878 4.222991 2.775270 2.144540 3.452308 15 O 5.089168 4.453675 3.430933 3.203177 4.138431 16 O 5.992872 4.917450 4.082279 4.720143 5.920481 17 S 5.008575 4.128539 3.291820 3.675524 4.723841 18 H 4.602730 3.454202 2.145333 2.778097 4.225557 19 H 4.873487 4.661902 3.486515 2.137984 2.698903 6 7 8 9 10 6 C 0.000000 7 H 4.882214 0.000000 8 H 2.183269 4.768358 0.000000 9 H 3.442439 2.441695 2.492544 0.000000 10 C 4.220904 1.080418 4.574023 2.639198 0.000000 11 C 3.673477 4.022610 5.302059 4.657325 2.942340 12 H 2.130566 5.615162 4.305208 5.012566 4.658685 13 H 1.088391 5.940616 2.457819 4.305827 5.307067 14 H 4.602083 3.727201 6.003903 4.928134 2.704590 15 O 4.951984 4.138854 6.022456 5.008386 3.423044 16 O 6.444299 3.320220 6.772369 4.917001 3.288741 17 S 5.273957 3.327450 5.837608 4.384506 2.949773 18 H 4.924663 1.796117 5.562221 3.718638 1.080390 19 H 4.040998 5.103462 5.932535 5.612284 4.023262 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080815 3.714963 5.561161 0.000000 15 O 2.919479 4.499042 5.824676 2.773952 0.000000 16 O 4.660143 6.584805 7.436848 4.100152 2.608067 17 S 3.712366 5.338570 6.217554 3.423170 1.411101 18 H 2.708882 4.929239 6.007663 2.095837 3.249197 19 H 1.080986 2.431943 4.761080 1.799496 3.411575 16 17 18 19 16 O 0.000000 17 S 1.410902 0.000000 18 H 3.111814 2.952867 0.000000 19 H 5.476002 4.464795 3.732957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149227 0.6075208 0.5445545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9413288733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.118378161996E-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 0.000053984 -0.000058153 -0.000113824 2 6 0.000018488 0.000035067 0.000002421 3 6 -0.000191209 0.000088424 0.000186856 4 6 -0.000328639 0.000062372 0.000228369 5 6 -0.000313759 -0.000055218 0.000135054 6 6 -0.000113684 -0.000095221 -0.000018446 7 1 -0.000014226 0.000017928 0.000030962 8 1 0.000022721 -0.000002992 -0.000019236 9 1 0.000012256 0.000008937 -0.000003941 10 6 -0.000253801 0.000175482 0.000341396 11 6 -0.000502554 0.000107946 0.000371216 12 1 -0.000037643 -0.000011360 0.000017682 13 1 -0.000006391 -0.000014559 -0.000006343 14 1 -0.000046602 0.000015173 0.000038610 15 8 0.000893499 0.000132870 -0.000393053 16 8 -0.000101147 -0.000480839 -0.000143521 17 16 0.000993310 0.000052137 -0.000727784 18 1 -0.000031716 0.000018922 0.000035212 19 1 -0.000052887 0.000003085 0.000038368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993310 RMS 0.000257761 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 = 0.008692369 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.73083 # 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 -2.741527 -1.172555 -0.512073 2 6 0 -1.622094 -1.548737 0.136129 3 6 0 -0.727940 -0.573925 0.784219 4 6 0 -1.094190 0.862185 0.668491 5 6 0 -2.335684 1.185590 -0.054180 6 6 0 -3.110220 0.234351 -0.610413 7 1 0 0.647327 -2.035513 1.526020 8 1 0 -3.406409 -1.896743 -0.981224 9 1 0 -1.337403 -2.597440 0.219294 10 6 0 0.369503 -0.995195 1.437604 11 6 0 -0.335858 1.849232 1.175627 12 1 0 -2.594955 2.242885 -0.121025 13 1 0 -4.026410 0.475855 -1.146036 14 1 0 0.594002 1.686786 1.702049 15 8 0 1.760816 1.216198 -0.802873 16 8 0 3.231569 -0.851326 -0.195064 17 16 0 2.160200 -0.136433 -0.770401 18 1 0 1.039549 -0.341741 1.977265 19 1 0 -0.582786 2.897130 1.078737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.047573 2.705368 2.139595 3.487820 4.665929 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486723 3.781439 11 C 4.215064 3.779041 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.919748 4.222771 2.775024 2.144342 3.452333 15 O 5.105076 4.468856 3.452147 3.231300 4.164468 16 O 5.990122 4.914684 4.088235 4.732234 5.929855 17 S 5.016693 4.137892 3.309018 3.695768 4.740642 18 H 4.602564 3.454123 2.145061 2.777620 4.225128 19 H 4.873723 4.662017 3.486551 2.137952 2.699170 6 7 8 9 10 6 C 0.000000 7 H 4.882191 0.000000 8 H 2.183297 4.768470 0.000000 9 H 3.442431 2.441812 2.492591 0.000000 10 C 4.220738 1.080400 4.573952 2.639128 0.000000 11 C 3.673536 4.022520 5.302133 4.657312 2.942267 12 H 2.130542 5.615144 4.305220 5.012585 4.658595 13 H 1.088403 5.940595 2.457801 4.305813 5.306905 14 H 4.601990 3.726840 6.003743 4.927827 2.704321 15 O 4.972732 4.151774 6.035100 5.018727 3.441766 16 O 6.447441 3.323062 6.765626 4.908779 3.298140 17 S 5.285868 3.341982 5.842112 4.389678 2.969740 18 H 4.924281 1.796197 5.562125 3.718675 1.080369 19 H 4.041230 5.103352 5.932748 5.612342 4.023162 11 12 13 14 15 11 C 0.000000 12 H 2.634348 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080810 3.715144 5.561129 0.000000 15 O 2.951480 4.526781 5.844472 2.803131 0.000000 16 O 4.679566 6.597576 7.439356 4.122840 2.609062 17 S 3.736334 5.356710 6.228173 3.448204 1.410735 18 H 2.708271 4.928766 6.007280 2.095036 3.267502 19 H 1.080949 2.432343 4.761379 1.799523 3.443611 16 17 18 19 16 O 0.000000 17 S 1.410644 0.000000 18 H 3.127882 2.974505 0.000000 19 H 5.497526 4.488405 3.732239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059285 0.6043005 0.5424423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6054618469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610025445E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050013 -0.000054624 -0.000101743 2 6 0.000017337 0.000032701 0.000005164 3 6 -0.000178461 0.000081098 0.000175123 4 6 -0.000305642 0.000057121 0.000211419 5 6 -0.000290319 -0.000053473 0.000121715 6 6 -0.000104802 -0.000089771 -0.000016706 7 1 -0.000013234 0.000016772 0.000028678 8 1 0.000021219 -0.000002586 -0.000017122 9 1 0.000011401 0.000008596 -0.000003281 10 6 -0.000237575 0.000162703 0.000318162 11 6 -0.000467631 0.000098086 0.000341116 12 1 -0.000034720 -0.000010886 0.000015770 13 1 -0.000005737 -0.000013687 -0.000005813 14 1 -0.000043822 0.000013939 0.000035604 15 8 0.000843291 0.000126206 -0.000353035 16 8 -0.000112948 -0.000444043 -0.000138447 17 16 0.000930849 0.000051955 -0.000684608 18 1 -0.000030256 0.000017221 0.000033276 19 1 -0.000048962 0.000002670 0.000034728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930849 RMS 0.000240972 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 = 0.009415088 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.00008 # 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 -2.740222 -1.174144 -0.514791 2 6 0 -1.621696 -1.548041 0.136234 3 6 0 -0.732588 -0.571692 0.789025 4 6 0 -1.102389 0.863652 0.674100 5 6 0 -2.343321 1.184417 -0.050851 6 6 0 -3.113273 0.231799 -0.611035 7 1 0 0.643271 -2.030542 1.535051 8 1 0 -3.401194 -1.899424 -0.987723 9 1 0 -1.333842 -2.595988 0.218133 10 6 0 0.363110 -0.990888 1.446406 11 6 0 -0.348313 1.851991 1.184866 12 1 0 -2.606029 2.240959 -0.115969 13 1 0 -4.028966 0.471397 -1.148384 14 1 0 0.580764 1.691172 1.713158 15 8 0 1.777759 1.219047 -0.809903 16 8 0 3.230266 -0.861115 -0.197295 17 16 0 2.169111 -0.135579 -0.777620 18 1 0 1.030737 -0.335793 1.987039 19 1 0 -0.598343 2.899287 1.089834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 4.047629 2.705471 2.139576 3.487825 4.665917 8 H 1.089302 2.133861 3.470038 3.959893 3.392183 9 H 2.129959 1.089845 2.187509 3.497226 3.922100 10 C 3.675670 2.442627 1.344779 2.486657 3.781336 11 C 4.215158 3.779068 2.485679 1.343997 2.439817 12 H 3.440929 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963293 3.469894 2.134098 14 H 4.919629 4.222561 2.774793 2.144163 3.452362 15 O 5.121192 4.484222 3.473494 3.259420 4.190544 16 O 5.987113 4.911685 4.093996 4.744054 5.938899 17 S 5.024863 4.147336 3.326323 3.716001 4.757376 18 H 4.602404 3.454045 2.144808 2.777175 4.224725 19 H 4.873942 4.662117 3.486576 2.137922 2.699424 6 7 8 9 10 6 C 0.000000 7 H 4.882161 0.000000 8 H 2.183324 4.768572 0.000000 9 H 3.442423 2.441921 2.492636 0.000000 10 C 4.220577 1.080383 4.573883 2.639062 0.000000 11 C 3.673594 4.022429 5.302202 4.657291 2.942191 12 H 2.130520 5.615117 4.305231 5.012599 4.658502 13 H 1.088414 5.940566 2.457784 4.305800 5.306745 14 H 4.601908 3.726498 6.003593 4.927531 2.704067 15 O 4.993636 4.164817 6.047978 5.029256 3.460633 16 O 6.450282 3.325828 6.758634 4.900352 3.307444 17 S 5.297764 3.356713 5.846673 4.394976 2.989897 18 H 4.923918 1.796273 5.562029 3.718702 1.080352 19 H 4.041451 5.103239 5.932946 5.612386 4.023059 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080805 3.715322 5.561105 0.000000 15 O 2.983270 4.554497 5.864435 2.832232 0.000000 16 O 4.698674 6.609979 7.441546 4.145342 2.610008 17 S 3.760214 5.374725 6.238753 3.473304 1.410394 18 H 2.707703 4.928322 6.006915 2.094296 3.286100 19 H 1.080914 2.432727 4.761664 1.799547 3.475351 16 17 18 19 16 O 0.000000 17 S 1.410401 0.000000 18 H 3.144076 2.996552 0.000000 19 H 5.518657 4.511828 3.731571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970293 0.6011127 0.5403366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2732766297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120759209023E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046496 -0.000051379 -0.000091117 2 6 0.000015670 0.000030211 0.000008151 3 6 -0.000167098 0.000073718 0.000165172 4 6 -0.000284013 0.000051846 0.000195603 5 6 -0.000268264 -0.000051828 0.000109539 6 6 -0.000096061 -0.000084466 -0.000015620 7 1 -0.000012515 0.000015602 0.000026852 8 1 0.000019870 -0.000002193 -0.000015265 9 1 0.000010523 0.000008207 -0.000002605 10 6 -0.000224007 0.000150061 0.000298755 11 6 -0.000433855 0.000088816 0.000312303 12 1 -0.000031980 -0.000010422 0.000014051 13 1 -0.000005057 -0.000012834 -0.000005398 14 1 -0.000041031 0.000012761 0.000032627 15 8 0.000795170 0.000120091 -0.000315479 16 8 -0.000123990 -0.000409109 -0.000134516 17 16 0.000874310 0.000053021 -0.000645941 18 1 -0.000028990 0.000015579 0.000031594 19 1 -0.000045178 0.000002317 0.000031294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874310 RMS 0.000225501 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 = 0.010249469 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.26934 # 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 -2.738929 -1.175747 -0.517409 2 6 0 -1.621323 -1.547371 0.136439 3 6 0 -0.737268 -0.569508 0.793890 4 6 0 -1.110553 0.865059 0.679653 5 6 0 -2.350872 1.183202 -0.047630 6 6 0 -3.116281 0.229219 -0.611673 7 1 0 0.639134 -2.025642 1.544161 8 1 0 -3.396012 -1.902106 -0.994048 9 1 0 -1.330335 -2.594554 0.217131 10 6 0 0.356640 -0.986653 1.455310 11 6 0 -0.360661 1.854685 1.193910 12 1 0 -2.616959 2.238984 -0.111128 13 1 0 -4.031456 0.466918 -1.150765 14 1 0 0.567573 1.695496 1.724165 15 8 0 1.794849 1.222004 -0.816624 16 8 0 3.228673 -0.870897 -0.199576 17 16 0 2.178042 -0.134636 -0.784961 18 1 0 1.021747 -0.329962 1.997083 19 1 0 -0.613696 2.901374 1.100539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872186 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439435 2.876329 2.468756 1.346877 7 H 4.047678 2.705566 2.139560 3.487826 4.665899 8 H 1.089284 2.133860 3.470080 3.960025 3.392219 9 H 2.129953 1.089853 2.187508 3.497307 3.922122 10 C 3.675585 2.442573 1.344664 2.486591 3.781233 11 C 4.215245 3.779086 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 H 4.919517 4.222360 2.774574 2.144000 3.452394 15 O 5.137498 4.499778 3.494980 3.287494 4.216617 16 O 5.983830 4.908461 4.099573 4.755573 5.947582 17 S 5.033100 4.156918 3.343788 3.736220 4.774036 18 H 4.602250 3.453968 2.144572 2.776761 4.224343 19 H 4.874145 4.662202 3.486592 2.137894 2.699664 6 7 8 9 10 6 C 0.000000 7 H 4.882126 0.000000 8 H 2.183348 4.768665 0.000000 9 H 3.442414 2.442023 2.492681 0.000000 10 C 4.220419 1.080368 4.573817 2.639000 0.000000 11 C 3.673650 4.022338 5.302263 4.657262 2.942116 12 H 2.130499 5.615083 4.305242 5.012609 4.658406 13 H 1.088424 5.940529 2.457768 4.305787 5.306588 14 H 4.601835 3.726176 6.003451 4.927244 2.703830 15 O 5.014661 4.178060 6.061071 5.039994 3.479697 16 O 6.452792 3.328629 6.751372 4.891747 3.316718 17 S 5.309640 3.371787 5.851302 4.400465 3.010357 18 H 4.923572 1.796347 5.561933 3.718722 1.080337 19 H 4.041659 5.103123 5.933127 5.612415 4.022955 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080800 3.715497 5.561087 0.000000 15 O 3.014756 4.582142 5.884525 2.861120 0.000000 16 O 4.717406 6.621978 7.443385 4.167566 2.610907 17 S 3.783959 5.392602 6.249283 3.498387 1.410076 18 H 2.707180 4.927902 6.006565 2.093619 3.305032 19 H 1.080880 2.433096 4.761935 1.799568 3.506692 16 17 18 19 16 O 0.000000 17 S 1.410171 0.000000 18 H 3.160450 3.019096 0.000000 19 H 5.539325 4.535005 3.730951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882070 0.5979577 0.5382393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9447074425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.121831759712E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-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 0.000043354 -0.000048420 -0.000081751 2 6 0.000013638 0.000027625 0.000011230 3 6 -0.000156935 0.000066321 0.000156746 4 6 -0.000263703 0.000046588 0.000180780 5 6 -0.000247574 -0.000050282 0.000098452 6 6 -0.000087611 -0.000079362 -0.000014982 7 1 -0.000012038 0.000014420 0.000025419 8 1 0.000018657 -0.000001815 -0.000013624 9 1 0.000009641 0.000007779 -0.000001933 10 6 -0.000212865 0.000137647 0.000282687 11 6 -0.000401210 0.000080176 0.000284640 12 1 -0.000029415 -0.000009967 0.000012504 13 1 -0.000004380 -0.000012007 -0.000005059 14 1 -0.000038242 0.000011649 0.000029713 15 8 0.000749262 0.000114532 -0.000280216 16 8 -0.000134355 -0.000376001 -0.000131705 17 16 0.000823227 0.000055089 -0.000611094 18 1 -0.000027914 0.000013996 0.000030146 19 1 -0.000041539 0.000002032 0.000028047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823227 RMS 0.000211267 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 = 0.011206054 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.53859 # 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 -2.737645 -1.177366 -0.519935 2 6 0 -1.620989 -1.546737 0.136758 3 6 0 -0.741996 -0.567388 0.798839 4 6 0 -1.118668 0.866397 0.685141 5 6 0 -2.358323 1.181943 -0.044519 6 6 0 -3.119230 0.226614 -0.612336 7 1 0 0.634844 -2.020844 1.553444 8 1 0 -3.390859 -1.904786 -1.000221 9 1 0 -1.326909 -2.593152 0.216309 10 6 0 0.350048 -0.982516 1.464380 11 6 0 -0.372858 1.857302 1.202713 12 1 0 -2.627726 2.236961 -0.106498 13 1 0 -4.033862 0.462428 -1.153193 14 1 0 0.554492 1.699739 1.734987 15 8 0 1.812067 1.225079 -0.823005 16 8 0 3.226775 -0.880662 -0.201922 17 16 0 2.187005 -0.133583 -0.792444 18 1 0 1.012540 -0.324279 2.007454 19 1 0 -0.628785 2.903383 1.110797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872327 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439394 2.876299 2.468809 1.346865 7 H 4.047720 2.705653 2.139544 3.487823 4.665874 8 H 1.089267 2.133860 3.470119 3.960145 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442522 1.344558 2.486527 3.781129 11 C 4.215323 3.779097 2.485659 1.343877 2.440036 12 H 3.441024 3.922890 3.498569 2.186869 1.090635 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.919408 4.222163 2.774369 2.143852 3.452427 15 O 5.153976 4.515526 3.516611 3.315473 4.242647 16 O 5.980258 4.905016 4.104974 4.766757 5.955875 17 S 5.041421 4.166682 3.361460 3.756420 4.790617 18 H 4.602102 3.453894 2.144353 2.776376 4.223981 19 H 4.874330 4.662272 3.486601 2.137868 2.699892 6 7 8 9 10 6 C 0.000000 7 H 4.882083 0.000000 8 H 2.183370 4.768747 0.000000 9 H 3.442404 2.442118 2.492725 0.000000 10 C 4.220265 1.080354 4.573753 2.638942 0.000000 11 C 3.673704 4.022249 5.302316 4.657225 2.942045 12 H 2.130480 5.615040 4.305251 5.012616 4.658307 13 H 1.088433 5.940483 2.457754 4.305775 5.306432 14 H 4.601766 3.725876 6.003312 4.926963 2.703612 15 O 5.035772 4.191584 6.074363 5.050962 3.499014 16 O 6.454942 3.331581 6.743826 4.882988 3.326033 17 S 5.321495 3.387351 5.856013 4.406206 3.031229 18 H 4.923241 1.796417 5.561837 3.718737 1.080325 19 H 4.041855 5.103009 5.933290 5.612430 4.022853 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080796 3.715667 5.561072 0.000000 15 O 3.045839 4.609669 5.904705 2.889657 0.000000 16 O 4.735695 6.633541 7.444842 4.189414 2.611760 17 S 3.807515 5.410327 6.259757 3.523362 1.409778 18 H 2.706701 4.927502 6.006228 2.093011 3.324342 19 H 1.080848 2.433452 4.762191 1.799587 3.537520 16 17 18 19 16 O 0.000000 17 S 1.409953 0.000000 18 H 3.177066 3.042231 0.000000 19 H 5.559458 4.557868 3.730380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794460 0.5948359 0.5361520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6197041574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000391 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) = -0.122833466972E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040520 -0.000045748 -0.000073462 2 6 0.000011354 0.000024975 0.000014273 3 6 -0.000147813 0.000058964 0.000149642 4 6 -0.000244653 0.000041373 0.000166826 5 6 -0.000228236 -0.000048834 0.000088361 6 6 -0.000079574 -0.000074502 -0.000014613 7 1 -0.000011770 0.000013235 0.000024329 8 1 0.000017562 -0.000001457 -0.000012174 9 1 0.000008778 0.000007326 -0.000001290 10 6 -0.000203919 0.000125547 0.000269491 11 6 -0.000369747 0.000072192 0.000258117 12 1 -0.000027024 -0.000009525 0.000011123 13 1 -0.000003730 -0.000011214 -0.000004769 14 1 -0.000035477 0.000010610 0.000026894 15 8 0.000705745 0.000109530 -0.000247178 16 8 -0.000144094 -0.000344675 -0.000129953 17 16 0.000777140 0.000057907 -0.000579492 18 1 -0.000027017 0.000012478 0.000028904 19 1 -0.000038044 0.000001817 0.000024971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777140 RMS 0.000198208 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 = 0.012295130 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.80785 # 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 -2.736372 -1.179003 -0.522374 2 6 0 -1.620709 -1.546150 0.137203 3 6 0 -0.746785 -0.565351 0.803896 4 6 0 -1.126714 0.867655 0.690555 5 6 0 -2.365661 1.180637 -0.041520 6 6 0 -3.122109 0.223988 -0.613031 7 1 0 0.630330 -2.016182 1.562994 8 1 0 -3.385734 -1.907460 -1.006258 9 1 0 -1.323589 -2.591795 0.215685 10 6 0 0.343288 -0.978507 1.473680 11 6 0 -0.384854 1.859832 1.211226 12 1 0 -2.638310 2.234891 -0.102077 13 1 0 -4.036172 0.457935 -1.155678 14 1 0 0.541588 1.703886 1.745543 15 8 0 1.829391 1.228281 -0.829016 16 8 0 3.224559 -0.890402 -0.204352 17 16 0 2.196008 -0.132398 -0.800085 18 1 0 1.003074 -0.318773 2.018211 19 1 0 -0.643541 2.905308 1.120544 --------------------------------------------------------------------- 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 2.872456 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.047754 2.705732 2.139529 3.487817 4.665841 8 H 1.089249 2.133860 3.470153 3.960253 3.392286 9 H 2.129945 1.089868 2.187503 3.497435 3.922156 10 C 3.675424 2.442473 1.344459 2.486465 3.781023 11 C 4.215392 3.779098 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498572 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.919301 4.221969 2.774174 2.143715 3.452460 15 O 5.170612 4.531471 3.538389 3.343307 4.268592 16 O 5.976381 4.901356 4.110206 4.777572 5.963746 17 S 5.049840 4.176666 3.379384 3.776585 4.807110 18 H 4.601959 3.453822 2.144147 2.776018 4.223635 19 H 4.874497 4.662328 3.486603 2.137844 2.700107 6 7 8 9 10 6 C 0.000000 7 H 4.882033 0.000000 8 H 2.183390 4.768820 0.000000 9 H 3.442394 2.442207 2.492769 0.000000 10 C 4.220111 1.080342 4.573691 2.638888 0.000000 11 C 3.673754 4.022166 5.302358 4.657178 2.941980 12 H 2.130462 5.614988 4.305259 5.012620 4.658204 13 H 1.088442 5.940427 2.457741 4.305763 5.306276 14 H 4.601701 3.725601 6.003173 4.926685 2.703418 15 O 5.056936 4.205472 6.087841 5.062179 3.518640 16 O 6.456708 3.334803 6.735980 4.874097 3.335457 17 S 5.333327 3.403547 5.860819 4.412255 3.052619 18 H 4.922922 1.796484 5.561741 3.718748 1.080315 19 H 4.042037 5.102899 5.933434 5.612431 4.022756 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080791 3.715833 5.561058 0.000000 15 O 3.076414 4.637031 5.924944 2.917703 0.000000 16 O 4.753473 6.644633 7.445888 4.210790 2.612569 17 S 3.830822 5.427882 6.270168 3.548135 1.409500 18 H 2.706268 4.927118 6.005901 2.092479 3.344081 19 H 1.080816 2.433796 4.762432 1.799603 3.567716 16 17 18 19 16 O 0.000000 17 S 1.409746 0.000000 18 H 3.193985 3.066043 0.000000 19 H 5.578975 4.580340 3.729859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707332 0.5917481 0.5340767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2982475067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.123769955671E-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 0.000037942 -0.000043352 -0.000066111 2 6 0.000008943 0.000022304 0.000017210 3 6 -0.000139601 0.000051693 0.000143659 4 6 -0.000226845 0.000036236 0.000153688 5 6 -0.000210232 -0.000047475 0.000079211 6 6 -0.000072047 -0.000069935 -0.000014389 7 1 -0.000011681 0.000012056 0.000023517 8 1 0.000016577 -0.000001120 -0.000010893 9 1 0.000007943 0.000006855 -0.000000682 10 6 -0.000196929 0.000113866 0.000258731 11 6 -0.000339541 0.000064879 0.000232766 12 1 -0.000024804 -0.000009093 0.000009883 13 1 -0.000003120 -0.000010462 -0.000004514 14 1 -0.000032754 0.000009650 0.000024188 15 8 0.000664777 0.000105028 -0.000216386 16 8 -0.000153257 -0.000315118 -0.000129195 17 16 0.000735630 0.000061294 -0.000550592 18 1 -0.000026297 0.000011025 0.000027846 19 1 -0.000034706 0.000001666 0.000022064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735630 RMS 0.000186273 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 = 0.013520279 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.07709 # 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 -2.735110 -1.180658 -0.524732 2 6 0 -1.620496 -1.545622 0.137783 3 6 0 -0.751648 -0.563414 0.809079 4 6 0 -1.134673 0.868825 0.695883 5 6 0 -2.372869 1.179283 -0.038633 6 6 0 -3.124911 0.221342 -0.613762 7 1 0 0.625524 -2.011688 1.572898 8 1 0 -3.380637 -1.910124 -1.012174 9 1 0 -1.320399 -2.590498 0.215272 10 6 0 0.336316 -0.974655 1.483271 11 6 0 -0.396598 1.862266 1.219397 12 1 0 -2.648690 2.232774 -0.097863 13 1 0 -4.038374 0.453450 -1.158221 14 1 0 0.528929 1.707921 1.755751 15 8 0 1.846800 1.231620 -0.834629 16 8 0 3.222011 -0.900103 -0.206884 17 16 0 2.205060 -0.131058 -0.807893 18 1 0 0.993307 -0.313477 2.029411 19 1 0 -0.657897 2.907147 1.129714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 4.047780 2.705804 2.139514 3.487808 4.665800 8 H 1.089231 2.133860 3.470184 3.960349 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922169 10 C 3.675347 2.442428 1.344366 2.486405 3.780916 11 C 4.215450 3.779089 2.485627 1.343781 2.440236 12 H 3.441105 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394415 3.963187 3.470118 2.134062 14 H 4.919192 4.221776 2.773992 2.143589 3.452492 15 O 5.187391 4.547615 3.560317 3.370945 4.294410 16 O 5.972188 4.897485 4.115277 4.787984 5.971167 17 S 5.058372 4.186905 3.397595 3.796699 4.823504 18 H 4.601820 3.453752 2.143955 2.775686 4.223302 19 H 4.874644 4.662368 3.486601 2.137822 2.700311 6 7 8 9 10 6 C 0.000000 7 H 4.881974 0.000000 8 H 2.183409 4.768882 0.000000 9 H 3.442384 2.442291 2.492812 0.000000 10 C 4.219959 1.080329 4.573630 2.638839 0.000000 11 C 3.673799 4.022091 5.302389 4.657121 2.941923 12 H 2.130445 5.614925 4.305266 5.012620 4.658095 13 H 1.088450 5.940359 2.457728 4.305751 5.306117 14 H 4.601636 3.725354 6.003030 4.926408 2.703250 15 O 5.078125 4.219805 6.101490 5.073660 3.538626 16 O 6.458065 3.338412 6.727822 4.865094 3.345058 17 S 5.345135 3.420507 5.865733 4.418662 3.074620 18 H 4.922613 1.796549 5.561646 3.718757 1.080306 19 H 4.042204 5.102795 5.933557 5.612416 4.022667 11 12 13 14 15 11 C 0.000000 12 H 2.635218 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 3.715995 5.561042 0.000000 15 O 3.106376 4.664179 5.945211 2.945117 0.000000 16 O 4.770670 6.655219 7.446498 4.231598 2.613334 17 S 3.853812 5.445249 6.280514 3.572608 1.409240 18 H 2.705885 4.926747 6.005580 2.092030 3.364298 19 H 1.080785 2.434129 4.762657 1.799616 3.597157 16 17 18 19 16 O 0.000000 17 S 1.409550 0.000000 18 H 3.211272 3.090617 0.000000 19 H 5.597797 4.602339 3.729390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620586 0.5886955 0.5320153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9803632430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000479 0.000096 0.000390 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) = -0.124646720645E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035586 -0.000041235 -0.000059567 2 6 0.000006489 0.000019644 0.000019959 3 6 -0.000132137 0.000044581 0.000138652 4 6 -0.000210239 0.000031228 0.000141331 5 6 -0.000193544 -0.000046199 0.000070945 6 6 -0.000065087 -0.000065690 -0.000014235 7 1 -0.000011742 0.000010897 0.000022935 8 1 0.000015685 -0.000000810 -0.000009753 9 1 0.000007148 0.000006375 -0.000000123 10 6 -0.000191661 0.000102705 0.000249965 11 6 -0.000310699 0.000058223 0.000208649 12 1 -0.000022751 -0.000008673 0.000008780 13 1 -0.000002563 -0.000009754 -0.000004279 14 1 -0.000030102 0.000008767 0.000021628 15 8 0.000626496 0.000100958 -0.000187886 16 8 -0.000161874 -0.000287305 -0.000129333 17 16 0.000698259 0.000065070 -0.000523925 18 1 -0.000025738 0.000009643 0.000026934 19 1 -0.000031529 0.000001574 0.000019323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698259 RMS 0.000175411 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 = 0.014886532 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.34634 # 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 -2.733862 -1.182335 -0.527011 2 6 0 -1.620360 -1.545163 0.138505 3 6 0 -0.756594 -0.561594 0.814403 4 6 0 -1.142524 0.869896 0.701109 5 6 0 -2.379933 1.177880 -0.035862 6 6 0 -3.127628 0.218679 -0.614530 7 1 0 0.620359 -2.007397 1.583235 8 1 0 -3.375571 -1.912776 -1.017981 9 1 0 -1.317358 -2.589275 0.215080 10 6 0 0.329092 -0.970988 1.493203 11 6 0 -0.408038 1.864594 1.227176 12 1 0 -2.658846 2.230612 -0.093855 13 1 0 -4.040463 0.448979 -1.160820 14 1 0 0.516580 1.711831 1.765535 15 8 0 1.864274 1.235107 -0.839818 16 8 0 3.219119 -0.909755 -0.209538 17 16 0 2.214164 -0.129545 -0.815871 18 1 0 0.983201 -0.308421 2.041104 19 1 0 -0.671779 2.908894 1.138242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457927 2.439274 2.876191 2.468932 1.346837 7 H 4.047797 2.705869 2.139498 3.487796 4.665749 8 H 1.089213 2.133861 3.470211 3.960433 3.392345 9 H 2.129944 1.089882 2.187495 3.497521 3.922179 10 C 3.675271 2.442386 1.344279 2.486347 3.780805 11 C 4.215495 3.779070 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184058 3.394370 3.963150 3.470159 2.134054 14 H 4.919078 4.221581 2.773820 2.143474 3.452524 15 O 5.204299 4.563956 3.582392 3.398334 4.320060 16 O 5.967669 4.893408 4.120191 4.797955 5.978107 17 S 5.067027 4.197426 3.416118 3.816734 4.839783 18 H 4.601683 3.453685 2.143776 2.775378 4.222978 19 H 4.874772 4.662392 3.486595 2.137802 2.700504 6 7 8 9 10 6 C 0.000000 7 H 4.881904 0.000000 8 H 2.183426 4.768934 0.000000 9 H 3.442374 2.442371 2.492856 0.000000 10 C 4.219805 1.080318 4.573569 2.638797 0.000000 11 C 3.673837 4.022026 5.302405 4.657053 2.941879 12 H 2.130430 5.614850 4.305272 5.012618 4.657979 13 H 1.088458 5.940277 2.457716 4.305739 5.305955 14 H 4.601571 3.725139 6.002880 4.926129 2.703115 15 O 5.099310 4.234660 6.115299 5.085419 3.559020 16 O 6.458992 3.342515 6.719343 4.855997 3.354897 17 S 5.356914 3.438350 5.870766 4.425469 3.097312 18 H 4.922310 1.796613 5.561550 3.718766 1.080300 19 H 4.042357 5.102701 5.933657 5.612384 4.022589 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571761 2.494293 0.000000 14 H 1.080780 3.716153 5.561024 0.000000 15 O 3.135622 4.691067 5.965481 2.971769 0.000000 16 O 4.787216 6.665266 7.446652 4.251746 2.614057 17 S 3.876412 5.462406 6.290790 3.596680 1.408996 18 H 2.705553 4.926383 6.005262 2.091672 3.385038 19 H 1.080755 2.434454 4.762867 1.799626 3.625721 16 17 18 19 16 O 0.000000 17 S 1.409363 0.000000 18 H 3.228982 3.116019 0.000000 19 H 5.615842 4.623779 3.728972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534164 0.5856800 0.5299699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6661339017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.125469104207E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033429 -0.000039376 -0.000053725 2 6 0.000004064 0.000017028 0.000022500 3 6 -0.000125297 0.000037682 0.000134463 4 6 -0.000194806 0.000026389 0.000129767 5 6 -0.000178123 -0.000044996 0.000063479 6 6 -0.000058736 -0.000061792 -0.000014072 7 1 -0.000011918 0.000009775 0.000022528 8 1 0.000014877 -0.000000527 -0.000008743 9 1 0.000006404 0.000005896 0.000000383 10 6 -0.000187849 0.000092160 0.000242742 11 6 -0.000283330 0.000052205 0.000185839 12 1 -0.000020857 -0.000008261 0.000007797 13 1 -0.000002066 -0.000009097 -0.000004059 14 1 -0.000027539 0.000007963 0.000019225 15 8 0.000591028 0.000097266 -0.000161727 16 8 -0.000169923 -0.000261228 -0.000130271 17 16 0.000664491 0.000069052 -0.000499023 18 1 -0.000025322 0.000008339 0.000026140 19 1 -0.000028528 0.000001522 0.000016757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664491 RMS 0.000165559 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 = 0.016390871 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.61558 # 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 -2.732629 -1.184035 -0.529211 2 6 0 -1.620312 -1.544783 0.139374 3 6 0 -0.761632 -0.559905 0.819879 4 6 0 -1.150245 0.870863 0.706220 5 6 0 -2.386839 1.176426 -0.033209 6 6 0 -3.130254 0.216001 -0.615332 7 1 0 0.614781 -2.003338 1.594068 8 1 0 -3.370539 -1.915413 -1.023685 9 1 0 -1.314481 -2.588138 0.215113 10 6 0 0.321582 -0.967529 1.503517 11 6 0 -0.419126 1.866808 1.234514 12 1 0 -2.668758 2.228406 -0.090050 13 1 0 -4.042436 0.444529 -1.163468 14 1 0 0.504604 1.715602 1.774822 15 8 0 1.881795 1.238749 -0.844567 16 8 0 3.215874 -0.919345 -0.212332 17 16 0 2.223317 -0.127842 -0.824015 18 1 0 0.972722 -0.303633 2.053329 19 1 0 -0.685123 2.910547 1.146069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 0.000000 4 C 2.872774 2.525395 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468962 1.346829 7 H 4.047805 2.705928 2.139481 3.487781 4.665688 8 H 1.089195 2.133862 3.470234 3.960506 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442347 1.344199 2.486291 3.780689 11 C 4.215527 3.779039 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394326 3.963109 3.470196 2.134048 14 H 4.918957 4.221382 2.773661 2.143367 3.452554 15 O 5.221326 4.580496 3.604614 3.425427 4.345506 16 O 5.962815 4.889128 4.124950 4.807451 5.984541 17 S 5.075811 4.208245 3.434965 3.836659 4.855927 18 H 4.601549 3.453622 2.143609 2.775092 4.222661 19 H 4.874879 4.662400 3.486587 2.137783 2.700686 6 7 8 9 10 6 C 0.000000 7 H 4.881823 0.000000 8 H 2.183441 4.768976 0.000000 9 H 3.442364 2.442449 2.492900 0.000000 10 C 4.219648 1.080307 4.573509 2.638761 0.000000 11 C 3.673868 4.021973 5.302405 4.656972 2.941849 12 H 2.130416 5.614761 4.305277 5.012614 4.657853 13 H 1.088464 5.940179 2.457705 4.305728 5.305786 14 H 4.601503 3.724959 6.002719 4.925844 2.703016 15 O 5.120468 4.250105 6.129260 5.097467 3.579864 16 O 6.459471 3.347209 6.710535 4.846823 3.365024 17 S 5.368659 3.457167 5.875925 4.432703 3.120749 18 H 4.922010 1.796675 5.561454 3.718777 1.080295 19 H 4.042496 5.102618 5.933732 5.612335 4.022524 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571823 2.494280 0.000000 14 H 1.080774 3.716308 5.561002 0.000000 15 O 3.164059 4.717653 5.985732 2.997539 0.000000 16 O 4.803044 6.674743 7.446333 4.271149 2.614738 17 S 3.898547 5.479326 6.300991 3.620251 1.408769 18 H 2.705275 4.926021 6.004943 2.091413 3.406340 19 H 1.080725 2.434772 4.763061 1.799632 3.653301 16 17 18 19 16 O 0.000000 17 S 1.409186 0.000000 18 H 3.247161 3.142292 0.000000 19 H 5.633037 4.644573 3.728609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448051 0.5827041 0.5279431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3556974004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.126242223550E-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 0.000031457 -0.000037763 -0.000048494 2 6 0.000001743 0.000014492 0.000024808 3 6 -0.000118946 0.000031068 0.000130950 4 6 -0.000180477 0.000021775 0.000118966 5 6 -0.000163951 -0.000043853 0.000056788 6 6 -0.000052990 -0.000058256 -0.000013891 7 1 -0.000012187 0.000008708 0.000022243 8 1 0.000014142 -0.000000278 -0.000007843 9 1 0.000005711 0.000005425 0.000000837 10 6 -0.000185187 0.000082334 0.000236633 11 6 -0.000257538 0.000046783 0.000164419 12 1 -0.000019124 -0.000007861 0.000006927 13 1 -0.000001632 -0.000008491 -0.000003847 14 1 -0.000025091 0.000007231 0.000016991 15 8 0.000558422 0.000093767 -0.000137939 16 8 -0.000177435 -0.000236833 -0.000131909 17 16 0.000633818 0.000073139 -0.000475404 18 1 -0.000025028 0.000007113 0.000025402 19 1 -0.000025708 0.000001500 0.000014363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633818 RMS 0.000156641 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 = 0.018037631 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.88482 # 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 -2.731415 -1.185760 -0.531335 2 6 0 -1.620357 -1.544491 0.140392 3 6 0 -0.766763 -0.558360 0.825511 4 6 0 -1.157819 0.871718 0.711201 5 6 0 -2.393574 1.174921 -0.030674 6 6 0 -3.132786 0.213309 -0.616165 7 1 0 0.608745 -1.999534 1.605442 8 1 0 -3.365545 -1.918035 -1.029289 9 1 0 -1.311781 -2.587099 0.215372 10 6 0 0.313762 -0.964300 1.514238 11 6 0 -0.429814 1.868903 1.241369 12 1 0 -2.678409 2.226159 -0.086448 13 1 0 -4.044291 0.440108 -1.166154 14 1 0 0.493057 1.719225 1.783553 15 8 0 1.899347 1.242551 -0.848864 16 8 0 3.212269 -0.928859 -0.215285 17 16 0 2.232514 -0.125936 -0.832312 18 1 0 0.961850 -0.299133 2.066110 19 1 0 -0.697868 2.912104 1.153143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872858 2.525436 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.047803 2.705980 2.139462 3.487764 4.665614 8 H 1.089177 2.133863 3.470255 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442313 1.344123 2.486238 3.780567 11 C 4.215543 3.778995 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963061 3.470226 2.134041 14 H 4.918827 4.221177 2.773514 2.143268 3.452582 15 O 5.238461 4.597233 3.626976 3.452185 4.370718 16 O 5.957622 4.884647 4.129555 4.816442 5.990446 17 S 5.084722 4.219368 3.454132 3.856436 4.871913 18 H 4.601416 3.453563 2.143452 2.774827 4.222346 19 H 4.874963 4.662391 3.486576 2.137766 2.700860 6 7 8 9 10 6 C 0.000000 7 H 4.881728 0.000000 8 H 2.183455 4.769007 0.000000 9 H 3.442354 2.442528 2.492945 0.000000 10 C 4.219487 1.080297 4.573449 2.638734 0.000000 11 C 3.673891 4.021935 5.302386 4.656876 2.941837 12 H 2.130404 5.614655 4.305282 5.012606 4.657715 13 H 1.088470 5.940062 2.457695 4.305718 5.305609 14 H 4.601431 3.724818 6.002545 4.925551 2.702958 15 O 5.141581 4.266191 6.143366 5.109810 3.601183 16 O 6.459487 3.352570 6.701396 4.837587 3.375477 17 S 5.380357 3.477016 5.881214 4.440382 3.144957 18 H 4.921711 1.796736 5.561356 3.718792 1.080290 19 H 4.042619 5.102549 5.933781 5.612267 4.022474 11 12 13 14 15 11 C 0.000000 12 H 2.635699 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080768 3.716461 5.560975 0.000000 15 O 3.191611 4.743903 6.005949 3.022331 0.000000 16 O 4.818100 6.683624 7.445528 4.289734 2.615379 17 S 3.920143 5.495983 6.311112 3.643223 1.408556 18 H 2.705052 4.925656 6.004619 2.091261 3.428230 19 H 1.080697 2.435087 4.763240 1.799634 3.679805 16 17 18 19 16 O 0.000000 17 S 1.409017 0.000000 18 H 3.265839 3.169453 0.000000 19 H 5.649316 4.664639 3.728299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362279 0.5797706 0.5259371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0492498382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.126970860782E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029656 -0.000036377 -0.000043774 2 6 -0.000000430 0.000012064 0.000026863 3 6 -0.000112949 0.000024821 0.000127948 4 6 -0.000167189 0.000017443 0.000108934 5 6 -0.000150969 -0.000042762 0.000050799 6 6 -0.000047836 -0.000055087 -0.000013657 7 1 -0.000012511 0.000007716 0.000022022 8 1 0.000013470 -0.000000062 -0.000007035 9 1 0.000005078 0.000004967 0.000001239 10 6 -0.000183353 0.000073303 0.000231181 11 6 -0.000233416 0.000041908 0.000144436 12 1 -0.000017540 -0.000007473 0.000006156 13 1 -0.000001259 -0.000007939 -0.000003644 14 1 -0.000022774 0.000006568 0.000014927 15 8 0.000528658 0.000090383 -0.000116500 16 8 -0.000184354 -0.000214086 -0.000134112 17 16 0.000605618 0.000077155 -0.000452620 18 1 -0.000024822 0.000005973 0.000024688 19 1 -0.000023077 0.000001485 0.000012149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605618 RMS 0.000148555 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 = 0.019809347 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.15405 # 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 -2.730222 -1.187512 -0.533378 2 6 0 -1.620499 -1.544293 0.141559 3 6 0 -0.771988 -0.556968 0.831297 4 6 0 -1.165226 0.872458 0.716038 5 6 0 -2.400129 1.173364 -0.028258 6 6 0 -3.135223 0.210605 -0.617025 7 1 0 0.602225 -1.996002 1.617378 8 1 0 -3.360595 -1.920642 -1.034794 9 1 0 -1.309264 -2.586166 0.215857 10 6 0 0.305621 -0.961312 1.525373 11 6 0 -0.440068 1.870875 1.247708 12 1 0 -2.687788 2.223872 -0.083043 13 1 0 -4.046033 0.435716 -1.168865 14 1 0 0.481985 1.722692 1.791680 15 8 0 1.916921 1.246518 -0.852707 16 8 0 3.208297 -0.938289 -0.218416 17 16 0 2.241741 -0.123818 -0.840738 18 1 0 0.950574 -0.294935 2.079446 19 1 0 -0.709968 2.913567 1.159427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872930 2.525467 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469006 1.346816 7 H 4.047791 2.706028 2.139441 3.487745 4.665526 8 H 1.089159 2.133864 3.470271 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675046 2.442283 1.344053 2.486187 3.780436 11 C 4.215543 3.778936 2.485556 1.343638 2.440584 12 H 3.441241 3.922832 3.498481 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134035 14 H 4.918684 4.220963 2.773380 2.143177 3.452610 15 O 5.255703 4.614167 3.649475 3.478579 4.395679 16 O 5.952085 4.879969 4.134002 4.824905 5.995806 17 S 5.093754 4.230787 3.473598 3.876022 4.887716 18 H 4.601283 3.453508 2.143306 2.774581 4.222030 19 H 4.875024 4.662364 3.486563 2.137751 2.701027 6 7 8 9 10 6 C 0.000000 7 H 4.881617 0.000000 8 H 2.183468 4.769028 0.000000 9 H 3.442345 2.442610 2.492992 0.000000 10 C 4.219320 1.080288 4.573390 2.638718 0.000000 11 C 3.673906 4.021911 5.302348 4.656762 2.941842 12 H 2.130394 5.614530 4.305286 5.012597 4.657563 13 H 1.088475 5.939924 2.457686 4.305709 5.305421 14 H 4.601354 3.724719 6.002354 4.925246 2.702944 15 O 5.162637 4.282954 6.157616 5.122458 3.622992 16 O 6.459031 3.358647 6.691923 4.828297 3.386275 17 S 5.391996 3.497917 5.886629 4.448504 3.169928 18 H 4.921408 1.796798 5.561258 3.718813 1.080287 19 H 4.042728 5.102493 5.933801 5.612178 4.022440 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571924 2.494261 0.000000 14 H 1.080761 3.716615 5.560942 0.000000 15 O 3.218224 4.769795 6.026125 3.046074 0.000000 16 O 4.832338 6.691890 7.444229 4.307445 2.615981 17 S 3.941130 5.512350 6.321143 3.665510 1.408358 18 H 2.704886 4.925284 6.004286 2.091221 3.450715 19 H 1.080669 2.435402 4.763404 1.799632 3.705170 16 17 18 19 16 O 0.000000 17 S 1.408857 0.000000 18 H 3.285025 3.197479 0.000000 19 H 5.664631 4.683904 3.728045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276928 0.5768829 0.5239543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7470286069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.127659334929E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028010 -0.000035198 -0.000039476 2 6 -0.000002399 0.000009767 0.000028666 3 6 -0.000107183 0.000019011 0.000125272 4 6 -0.000154865 0.000013446 0.000099652 5 6 -0.000139101 -0.000041716 0.000045447 6 6 -0.000043251 -0.000052263 -0.000013352 7 1 -0.000012854 0.000006817 0.000021815 8 1 0.000012850 0.000000118 -0.000006306 9 1 0.000004502 0.000004530 0.000001589 10 6 -0.000181986 0.000065136 0.000225950 11 6 -0.000211026 0.000037523 0.000125908 12 1 -0.000016100 -0.000007101 0.000005474 13 1 -0.000000946 -0.000007441 -0.000003445 14 1 -0.000020601 0.000005968 0.000013031 15 8 0.000501644 0.000087003 -0.000097341 16 8 -0.000190625 -0.000192943 -0.000136753 17 16 0.000579242 0.000080958 -0.000430202 18 1 -0.000024666 0.000004928 0.000023955 19 1 -0.000020644 0.000001458 0.000010120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579242 RMS 0.000141179 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 = 0.021690532 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.42328 # 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 -2.729051 -1.189294 -0.535340 2 6 0 -1.620739 -1.544194 0.142873 3 6 0 -0.777302 -0.555732 0.837228 4 6 0 -1.172454 0.873083 0.720719 5 6 0 -2.406500 1.171756 -0.025961 6 6 0 -3.137565 0.207886 -0.617904 7 1 0 0.595213 -1.992750 1.629875 8 1 0 -3.355692 -1.923236 -1.040194 9 1 0 -1.306932 -2.585345 0.216564 10 6 0 0.297158 -0.958571 1.536911 11 6 0 -0.449861 1.872724 1.253509 12 1 0 -2.696887 2.221545 -0.079834 13 1 0 -4.047666 0.431353 -1.171588 14 1 0 0.471420 1.726003 1.799169 15 8 0 1.934518 1.250651 -0.856104 16 8 0 3.203956 -0.947626 -0.221741 17 16 0 2.250982 -0.121486 -0.849263 18 1 0 0.938899 -0.291042 2.093319 19 1 0 -0.721392 2.914936 1.164902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872991 2.525489 1.487021 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 4.047768 2.706071 2.139417 3.487723 4.665423 8 H 1.089141 2.133866 3.470284 3.960649 3.392434 9 H 2.129963 1.089909 2.187478 3.497568 3.922203 10 C 3.674970 2.442259 1.343987 2.486139 3.780295 11 C 4.215524 3.778861 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498439 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.918526 4.220738 2.773257 2.143093 3.452638 15 O 5.273054 4.631302 3.672106 3.504598 4.420384 16 O 5.946202 4.875092 4.138287 4.832823 6.000610 17 S 5.102891 4.242482 3.493327 3.895373 4.903309 18 H 4.601148 3.453459 2.143169 2.774352 4.221708 19 H 4.875061 4.662317 3.486550 2.137736 2.701188 6 7 8 9 10 6 C 0.000000 7 H 4.881489 0.000000 8 H 2.183480 4.769041 0.000000 9 H 3.442338 2.442697 2.493040 0.000000 10 C 4.219144 1.080280 4.573332 2.638715 0.000000 11 C 3.673912 4.021904 5.302286 4.656630 2.941867 12 H 2.130385 5.614384 4.305290 5.012586 4.657393 13 H 1.088479 5.939763 2.457678 4.305700 5.305219 14 H 4.601271 3.724662 6.002142 4.924926 2.702976 15 O 5.183640 4.300405 6.172015 5.135414 3.645289 16 O 6.458099 3.365458 6.682116 4.818957 3.397419 17 S 5.403559 3.519848 5.892161 4.457056 3.195617 18 H 4.921100 1.796861 5.561158 3.718843 1.080285 19 H 4.042822 5.102453 5.933792 5.612066 4.022423 11 12 13 14 15 11 C 0.000000 12 H 2.636021 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080754 3.716770 5.560904 0.000000 15 O 3.243872 4.795325 6.046264 3.068727 0.000000 16 O 4.845732 6.699532 7.442433 4.324248 2.616546 17 S 3.961449 5.528402 6.331074 3.687037 1.408175 18 H 2.704777 4.924899 6.003941 2.091299 3.473783 19 H 1.080642 2.435721 4.763556 1.799627 3.729365 16 17 18 19 16 O 0.000000 17 S 1.408705 0.000000 18 H 3.304707 3.226314 0.000000 19 H 5.678954 4.702310 3.727844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192123 0.5740443 0.5219967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4492916378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.128311382114E-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 0.000026494 -0.000034204 -0.000035512 2 6 -0.000004125 0.000007625 0.000030198 3 6 -0.000101546 0.000013715 0.000122737 4 6 -0.000143404 0.000009834 0.000091077 5 6 -0.000128277 -0.000040706 0.000040661 6 6 -0.000039191 -0.000049769 -0.000012966 7 1 -0.000013180 0.000006027 0.000021572 8 1 0.000012272 0.000000261 -0.000005638 9 1 0.000003984 0.000004118 0.000001893 10 6 -0.000180702 0.000057870 0.000220522 11 6 -0.000190399 0.000033575 0.000108835 12 1 -0.000014793 -0.000006748 0.000004871 13 1 -0.000000691 -0.000006996 -0.000003247 14 1 -0.000018585 0.000005429 0.000011299 15 8 0.000477244 0.000083490 -0.000080326 16 8 -0.000196200 -0.000173311 -0.000139711 17 16 0.000554023 0.000084406 -0.000407701 18 1 -0.000024517 0.000003982 0.000023167 19 1 -0.000018409 0.000001403 0.000008270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554023 RMS 0.000134378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023668877 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.69252 # 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 -2.727905 -1.191111 -0.537216 2 6 0 -1.621072 -1.544196 0.144329 3 6 0 -0.782696 -0.554653 0.843291 4 6 0 -1.179495 0.873594 0.725236 5 6 0 -2.412685 1.170096 -0.023780 6 6 0 -3.139817 0.205149 -0.618796 7 1 0 0.587720 -1.989772 1.642906 8 1 0 -3.350843 -1.925824 -1.045480 9 1 0 -1.304780 -2.584639 0.217488 10 6 0 0.288389 -0.956070 1.548824 11 6 0 -0.459181 1.874451 1.258762 12 1 0 -2.705710 2.219180 -0.076813 13 1 0 -4.049200 0.427014 -1.174307 14 1 0 0.461380 1.729159 1.806001 15 8 0 1.952149 1.254951 -0.859064 16 8 0 3.199244 -0.956869 -0.225281 17 16 0 2.260214 -0.118939 -0.857848 18 1 0 0.926846 -0.287445 2.107684 19 1 0 -0.732130 2.916215 1.169561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439089 2.875937 2.469029 1.346806 7 H 4.047735 2.706111 2.139391 3.487698 4.665302 8 H 1.089122 2.133868 3.470294 3.960672 3.392452 9 H 2.129973 1.089915 2.187474 3.497553 3.922206 10 C 3.674893 2.442241 1.343926 2.486092 3.780141 11 C 4.215485 3.778769 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498388 2.187056 1.090529 13 H 2.184042 3.394154 3.962880 3.470289 2.134025 14 H 4.918352 4.220499 2.773145 2.143016 3.452666 15 O 5.290530 4.648648 3.694869 3.530246 4.444848 16 O 5.939972 4.870011 4.142399 4.840190 6.004859 17 S 5.112112 4.254421 3.513264 3.914445 4.918666 18 H 4.601012 3.453414 2.143041 2.774139 4.221378 19 H 4.875073 4.662251 3.486536 2.137723 2.701344 6 7 8 9 10 6 C 0.000000 7 H 4.881343 0.000000 8 H 2.183492 4.769045 0.000000 9 H 3.442332 2.442793 2.493090 0.000000 10 C 4.218957 1.080273 4.573275 2.638726 0.000000 11 C 3.673908 4.021914 5.302200 4.656476 2.941913 12 H 2.130379 5.614213 4.305295 5.012573 4.657203 13 H 1.088483 5.939578 2.457672 4.305693 5.305002 14 H 4.601181 3.724649 6.001907 4.924586 2.703058 15 O 5.204606 4.318535 6.186582 5.148689 3.668056 16 O 6.456689 3.372991 6.671974 4.809564 3.408889 17 S 5.415026 3.542743 5.897796 4.466006 3.221949 18 H 4.920781 1.796926 5.561056 3.718883 1.080283 19 H 4.042902 5.102428 5.933751 5.611930 4.022424 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080747 3.716930 5.560859 0.000000 15 O 3.268559 4.820509 6.066387 3.090281 0.000000 16 O 4.858275 6.706550 7.440143 4.340133 2.617074 17 S 3.981049 5.544116 6.340893 3.707744 1.408005 18 H 2.704725 4.924496 6.003579 2.091498 3.497403 19 H 1.080616 2.436047 4.763695 1.799618 3.752396 16 17 18 19 16 O 0.000000 17 S 1.408562 0.000000 18 H 3.324853 3.255864 0.000000 19 H 5.692282 4.719817 3.727696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108024 0.5712579 0.5200657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1562963787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.128930069806E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025088 -0.000033369 -0.000031795 2 6 -0.000005587 0.000005652 0.000031449 3 6 -0.000095946 0.000008997 0.000120147 4 6 -0.000132715 0.000006649 0.000083141 5 6 -0.000118400 -0.000039719 0.000036363 6 6 -0.000035624 -0.000047588 -0.000012474 7 1 -0.000013450 0.000005355 0.000021250 8 1 0.000011723 0.000000367 -0.000005017 9 1 0.000003525 0.000003735 0.000002154 10 6 -0.000179121 0.000051525 0.000214534 11 6 -0.000171531 0.000030019 0.000093195 12 1 -0.000013605 -0.000006417 0.000004332 13 1 -0.000000487 -0.000006603 -0.000003047 14 1 -0.000016729 0.000004943 0.000009721 15 8 0.000455253 0.000079738 -0.000065271 16 8 -0.000201019 -0.000155095 -0.000142866 17 16 0.000529331 0.000087359 -0.000384714 18 1 -0.000024333 0.000003141 0.000022297 19 1 -0.000016373 0.000001311 0.000006601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529331 RMS 0.000128009 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 = 0.025734401 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.96175 # 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 -2.726784 -1.192968 -0.539000 2 6 0 -1.621492 -1.544300 0.145924 3 6 0 -0.788157 -0.553724 0.849465 4 6 0 -1.186346 0.873996 0.729580 5 6 0 -2.418691 1.168383 -0.021714 6 6 0 -3.141985 0.202389 -0.619692 7 1 0 0.579780 -1.987054 1.656423 8 1 0 -3.346049 -1.928416 -1.050638 9 1 0 -1.302796 -2.584047 0.218624 10 6 0 0.279341 -0.953797 1.561063 11 6 0 -0.468029 1.876064 1.263464 12 1 0 -2.714266 2.216774 -0.073977 13 1 0 -4.050649 0.422690 -1.177007 14 1 0 0.451868 1.732170 1.812173 15 8 0 1.969839 1.259415 -0.861605 16 8 0 3.194159 -0.966025 -0.229053 17 16 0 2.269410 -0.116183 -0.866451 18 1 0 0.914448 -0.284124 2.122478 19 1 0 -0.742191 2.917411 1.173419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873079 2.525502 1.487047 0.000000 5 C 2.436900 2.832362 2.526508 1.473017 0.000000 6 C 1.458055 2.439055 2.875871 2.469031 1.346802 7 H 4.047693 2.706148 2.139362 3.487670 4.665164 8 H 1.089104 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187471 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779975 11 C 4.215425 3.778659 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394112 3.962805 3.470300 2.134021 14 H 4.918157 4.220244 2.773045 2.142945 3.452695 15 O 5.308157 4.666219 3.717765 3.555548 4.469105 16 O 5.933391 4.864720 4.146328 4.847007 6.008558 17 S 5.121391 4.266561 3.533345 3.933195 4.933759 18 H 4.600873 3.453376 2.142922 2.773940 4.221037 19 H 4.875059 4.662165 3.486522 2.137711 2.701498 6 7 8 9 10 6 C 0.000000 7 H 4.881177 0.000000 8 H 2.183503 4.769041 0.000000 9 H 3.442327 2.442900 2.493143 0.000000 10 C 4.218760 1.080267 4.573218 2.638753 0.000000 11 C 3.673895 4.021940 5.302087 4.656299 2.941979 12 H 2.130375 5.614018 4.305301 5.012559 4.656991 13 H 1.088486 5.939365 2.457667 4.305688 5.304768 14 H 4.601084 3.724680 6.001645 4.924223 2.703190 15 O 5.225569 4.337314 6.201345 5.162290 3.691261 16 O 6.454804 3.381198 6.661495 4.800105 3.420647 17 S 5.426377 3.566497 5.903516 4.475310 3.248814 18 H 4.920451 1.796992 5.560953 3.718935 1.080282 19 H 4.042969 5.102418 5.933678 5.611769 4.022442 11 12 13 14 15 11 C 0.000000 12 H 2.636363 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080739 3.717096 5.560808 0.000000 15 O 3.292321 4.845383 6.086531 3.110759 0.000000 16 O 4.869979 6.712953 7.437363 4.355114 2.617568 17 S 3.999895 5.559472 6.350588 3.727586 1.407849 18 H 2.704729 4.924071 6.003197 2.091820 3.521522 19 H 1.080591 2.436384 4.763825 1.799605 3.774305 16 17 18 19 16 O 0.000000 17 S 1.408427 0.000000 18 H 3.345410 3.286004 0.000000 19 H 5.704634 4.736402 3.727599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024823 0.5685268 0.5181620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8682828566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.129517766792E-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=1.81D-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 0.000023758 -0.000032665 -0.000028255 2 6 -0.000006754 0.000003857 0.000032417 3 6 -0.000090323 0.000004902 0.000117304 4 6 -0.000122713 0.000003917 0.000075780 5 6 -0.000109382 -0.000038745 0.000032483 6 6 -0.000032505 -0.000045692 -0.000011865 7 1 -0.000013631 0.000004804 0.000020817 8 1 0.000011190 0.000000436 -0.000004428 9 1 0.000003121 0.000003384 0.000002372 10 6 -0.000176894 0.000046091 0.000207701 11 6 -0.000154379 0.000026820 0.000078933 12 1 -0.000012526 -0.000006108 0.000003846 13 1 -0.000000328 -0.000006259 -0.000002842 14 1 -0.000015037 0.000004508 0.000008286 15 8 0.000435441 0.000075604 -0.000051951 16 8 -0.000205056 -0.000138157 -0.000146124 17 16 0.000504622 0.000089715 -0.000360908 18 1 -0.000024070 0.000002409 0.000021324 19 1 -0.000014533 0.000001178 0.000005110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504622 RMS 0.000121941 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 = 0.027894181 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.23099 # 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 -2.725690 -1.194873 -0.540683 2 6 0 -1.621990 -1.544505 0.147650 3 6 0 -0.793669 -0.552935 0.855725 4 6 0 -1.193008 0.874295 0.733746 5 6 0 -2.424526 1.166615 -0.019760 6 6 0 -3.144078 0.199597 -0.620583 7 1 0 0.571439 -1.984571 1.670361 8 1 0 -3.341317 -1.931024 -1.055650 9 1 0 -1.300964 -2.583569 0.219964 10 6 0 0.270054 -0.951727 1.573570 11 6 0 -0.476419 1.877571 1.267626 12 1 0 -2.722570 2.214326 -0.071322 13 1 0 -4.052026 0.418364 -1.179672 14 1 0 0.442871 1.735048 1.817693 15 8 0 1.987629 1.264045 -0.863740 16 8 0 3.188697 -0.975103 -0.233081 17 16 0 2.278540 -0.113227 -0.875024 18 1 0 0.901753 -0.281048 2.137620 19 1 0 -0.751602 2.918529 1.176500 --------------------------------------------------------------------- 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 2.873106 2.525496 1.487056 0.000000 5 C 2.436941 2.832360 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 4.047641 2.706185 2.139330 3.487640 4.665006 8 H 1.089085 2.133873 3.470302 3.960680 3.392483 9 H 2.130001 1.089927 2.187468 3.497492 3.922210 10 C 3.674733 2.442225 1.343817 2.486003 3.779793 11 C 4.215342 3.778529 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394071 3.962720 3.470306 2.134018 14 H 4.917941 4.219971 2.772955 2.142880 3.452726 15 O 5.325976 4.684038 3.740801 3.580547 4.493207 16 O 5.926457 4.859206 4.150057 4.853284 6.011717 17 S 5.130698 4.278849 3.553492 3.951580 4.948565 18 H 4.600731 3.453344 2.142810 2.773752 4.220681 19 H 4.875019 4.662057 3.486506 2.137700 2.701651 6 7 8 9 10 6 C 0.000000 7 H 4.880992 0.000000 8 H 2.183514 4.769031 0.000000 9 H 3.442325 2.443019 2.493200 0.000000 10 C 4.218549 1.080263 4.573163 2.638798 0.000000 11 C 3.673872 4.021982 5.301947 4.656097 2.942065 12 H 2.130373 5.613795 4.305308 5.012545 4.656754 13 H 1.088489 5.939125 2.457664 4.305685 5.304514 14 H 4.600978 3.724755 6.001355 4.923835 2.703372 15 O 5.246579 4.356692 6.216346 5.176233 3.714861 16 O 6.452451 3.390009 6.650676 4.790561 3.432640 17 S 5.437590 3.590976 5.909298 4.484913 3.276082 18 H 4.920107 1.797061 5.560849 3.719001 1.080281 19 H 4.043024 5.102423 5.933572 5.611581 4.022477 11 12 13 14 15 11 C 0.000000 12 H 2.636547 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080731 3.717271 5.560751 0.000000 15 O 3.315217 4.870004 6.106752 3.130208 0.000000 16 O 4.880875 6.718758 7.434101 4.369228 2.618029 17 S 4.017962 5.574455 6.360147 3.746534 1.407705 18 H 2.704788 4.923620 6.002793 2.092264 3.546068 19 H 1.080567 2.436735 4.763945 1.799589 3.795166 16 17 18 19 16 O 0.000000 17 S 1.408299 0.000000 18 H 3.366312 3.316584 0.000000 19 H 5.716052 4.752058 3.727549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942733 0.5658536 0.5162856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5854668923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.130076179100E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000022474 -0.000032071 -0.000024832 2 6 -0.000007619 0.000002249 0.000033093 3 6 -0.000084635 0.000001467 0.000114050 4 6 -0.000113317 0.000001646 0.000068907 5 6 -0.000101131 -0.000037780 0.000028946 6 6 -0.000029794 -0.000044049 -0.000011132 7 1 -0.000013694 0.000004371 0.000020250 8 1 0.000010663 0.000000468 -0.000003860 9 1 0.000002769 0.000003067 0.000002552 10 6 -0.000173730 0.000041533 0.000199831 11 6 -0.000138871 0.000023955 0.000065987 12 1 -0.000011544 -0.000005823 0.000003405 13 1 -0.000000212 -0.000005962 -0.000002626 14 1 -0.000013507 0.000004121 0.000006984 15 8 0.000417553 0.000070941 -0.000040115 16 8 -0.000208295 -0.000122347 -0.000149401 17 16 0.000479471 0.000091414 -0.000336070 18 1 -0.000023695 0.000001790 0.000020239 19 1 -0.000012884 0.000001009 0.000003791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479471 RMS 0.000116063 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 = 0.030165504 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.50022 # 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 -2.724624 -1.196833 -0.542256 2 6 0 -1.622553 -1.544807 0.149502 3 6 0 -0.799213 -0.552271 0.862044 4 6 0 -1.199486 0.874502 0.737727 5 6 0 -2.430204 1.164790 -0.017917 6 6 0 -3.146109 0.196763 -0.621459 7 1 0 0.562760 -1.982288 1.684640 8 1 0 -3.336650 -1.933665 -1.060493 9 1 0 -1.299265 -2.583198 0.221503 10 6 0 0.260573 -0.949830 1.586275 11 6 0 -0.484373 1.878984 1.271260 12 1 0 -2.730646 2.211832 -0.068845 13 1 0 -4.053352 0.414018 -1.182285 14 1 0 0.434369 1.737813 1.822574 15 8 0 2.005569 1.268839 -0.865482 16 8 0 3.182856 -0.984122 -0.237388 17 16 0 2.287571 -0.110079 -0.883518 18 1 0 0.888818 -0.278176 2.153015 19 1 0 -0.760405 2.919580 1.178839 --------------------------------------------------------------------- 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 2.873122 2.525480 1.487063 0.000000 5 C 2.436981 2.832357 2.526413 1.473069 0.000000 6 C 1.458092 2.438990 2.875718 2.469019 1.346795 7 H 4.047579 2.706221 2.139295 3.487608 4.664830 8 H 1.089067 2.133876 3.470300 3.960665 3.392496 9 H 2.130019 1.089933 2.187466 3.497446 3.922213 10 C 3.674651 2.442228 1.343768 2.485960 3.779595 11 C 4.215237 3.778379 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962627 3.470308 2.134015 14 H 4.917703 4.219679 2.772874 2.142821 3.452759 15 O 5.344037 4.702134 3.763986 3.605295 4.517220 16 O 5.919164 4.853453 4.153567 4.859038 6.014352 17 S 5.139999 4.291228 3.573619 3.969559 4.963059 18 H 4.600584 3.453317 2.142704 2.773575 4.220309 19 H 4.874955 4.661930 3.486491 2.137690 2.701804 6 7 8 9 10 6 C 0.000000 7 H 4.880786 0.000000 8 H 2.183525 4.769016 0.000000 9 H 3.442325 2.443154 2.493259 0.000000 10 C 4.218324 1.080260 4.573109 2.638862 0.000000 11 C 3.673839 4.022039 5.301778 4.655868 2.942171 12 H 2.130374 5.613544 4.305316 5.012530 4.656493 13 H 1.088492 5.938858 2.457663 4.305684 5.304240 14 H 4.600865 3.724871 6.001034 4.923418 2.703602 15 O 5.267702 4.376602 6.231642 5.190534 3.738798 16 O 6.449636 3.399328 6.639510 4.780903 3.444802 17 S 5.448642 3.616016 5.915120 4.494750 3.303601 18 H 4.919747 1.797133 5.560742 3.719082 1.080280 19 H 4.043067 5.102442 5.933434 5.611366 4.022529 11 12 13 14 15 11 C 0.000000 12 H 2.636743 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080723 3.717456 5.560688 0.000000 15 O 3.337327 4.894445 6.127120 3.148690 0.000000 16 O 4.891008 6.723989 7.430365 4.382528 2.618461 17 S 4.035234 5.589048 6.369556 3.764571 1.407574 18 H 2.704900 4.923141 6.002366 2.092827 3.570954 19 H 1.080544 2.437104 4.764058 1.799570 3.815076 16 17 18 19 16 O 0.000000 17 S 1.408180 0.000000 18 H 3.387477 3.347432 0.000000 19 H 5.726595 4.766792 3.727546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861982 0.5632410 0.5144359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3080479156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.130606448507E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021205 -0.000031566 -0.000021478 2 6 -0.000008176 0.000000823 0.000033469 3 6 -0.000078869 -0.000001303 0.000110270 4 6 -0.000104461 -0.000000163 0.000062443 5 6 -0.000093566 -0.000036804 0.000025693 6 6 -0.000027456 -0.000042629 -0.000010268 7 1 -0.000013618 0.000004047 0.000019538 8 1 0.000010132 0.000000463 -0.000003307 9 1 0.000002468 0.000002785 0.000002693 10 6 -0.000169419 0.000037796 0.000190834 11 6 -0.000124920 0.000021410 0.000054286 12 1 -0.000010646 -0.000005561 0.000002998 13 1 -0.000000134 -0.000005707 -0.000002401 14 1 -0.000012129 0.000003780 0.000005803 15 8 0.000401324 0.000065592 -0.000029504 16 8 -0.000210737 -0.000107507 -0.000152618 17 16 0.000453601 0.000092449 -0.000310134 18 1 -0.000023180 0.000001282 0.000019046 19 1 -0.000011419 0.000000812 0.000002635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453601 RMS 0.000110296 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 = 0.032578716 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.76946 # 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 -2.723587 -1.198860 -0.543708 2 6 0 -1.623167 -1.545204 0.151474 3 6 0 -0.804767 -0.551717 0.868389 4 6 0 -1.205789 0.874626 0.741517 5 6 0 -2.435742 1.162905 -0.016184 6 6 0 -3.148092 0.193873 -0.622308 7 1 0 0.553819 -1.980167 1.699170 8 1 0 -3.332054 -1.936359 -1.065139 9 1 0 -1.297674 -2.582928 0.223234 10 6 0 0.250957 -0.948072 1.599100 11 6 0 -0.491922 1.880320 1.274384 12 1 0 -2.738518 2.209285 -0.066547 13 1 0 -4.054648 0.409627 -1.184827 14 1 0 0.426330 1.740487 1.826838 15 8 0 2.023719 1.273796 -0.866837 16 8 0 3.176627 -0.993104 -0.242000 17 16 0 2.296466 -0.106752 -0.891885 18 1 0 0.875708 -0.275463 2.168561 19 1 0 -0.768653 2.920574 1.180475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873127 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473092 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 4.047510 2.706257 2.139257 3.487572 4.664635 8 H 1.089049 2.133880 3.470295 3.960637 3.392509 9 H 2.130040 1.089939 2.187465 3.497391 3.922217 10 C 3.674566 2.442239 1.343722 2.485917 3.779381 11 C 4.215108 3.778208 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498090 2.187131 1.090468 13 H 2.184030 3.393989 3.962525 3.470306 2.134012 14 H 4.917441 4.219366 2.772801 2.142767 3.452795 15 O 5.362402 4.720540 3.787326 3.629856 4.541222 16 O 5.911505 4.847439 4.156837 4.864287 6.016483 17 S 5.149258 4.303634 3.593634 3.987090 4.977216 18 H 4.600434 3.453297 2.142606 2.773408 4.219919 19 H 4.874865 4.661782 3.486475 2.137680 2.701959 6 7 8 9 10 6 C 0.000000 7 H 4.880560 0.000000 8 H 2.183536 4.768997 0.000000 9 H 3.442327 2.443305 2.493322 0.000000 10 C 4.218084 1.080259 4.573057 2.638944 0.000000 11 C 3.673797 4.022111 5.301581 4.655613 2.942296 12 H 2.130377 5.613265 4.305326 5.012516 4.656205 13 H 1.088494 5.938562 2.457665 4.305685 5.303945 14 H 4.600742 3.725026 6.000682 4.922973 2.703880 15 O 5.289013 4.396961 6.247297 5.205211 3.763007 16 O 6.446366 3.409040 6.627988 4.771096 3.457054 17 S 5.459511 3.641437 5.920956 4.504751 3.331206 18 H 4.919370 1.797208 5.560634 3.719178 1.080278 19 H 4.043099 5.102474 5.933262 5.611124 4.022595 11 12 13 14 15 11 C 0.000000 12 H 2.636951 0.000000 13 H 4.572054 2.494297 0.000000 14 H 1.080715 3.717653 5.560619 0.000000 15 O 3.358742 4.918791 6.147718 3.166281 0.000000 16 O 4.900433 6.728672 7.426164 4.395082 2.618865 17 S 4.051701 5.603238 6.378801 3.781687 1.407455 18 H 2.705063 4.922633 6.001914 2.093507 3.596077 19 H 1.080522 2.437491 4.764165 1.799549 3.834150 16 17 18 19 16 O 0.000000 17 S 1.408068 0.000000 18 H 3.408818 3.378364 0.000000 19 H 5.736336 4.780620 3.727585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782815 0.5606915 0.5126121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0362260329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109297333E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019928 -0.000031120 -0.000018181 2 6 -0.000008421 -0.000000417 0.000033557 3 6 -0.000073041 -0.000003418 0.000105891 4 6 -0.000096103 -0.000001536 0.000056313 5 6 -0.000086601 -0.000035813 0.000022680 6 6 -0.000025460 -0.000041411 -0.000009275 7 1 -0.000013393 0.000003822 0.000018686 8 1 0.000009589 0.000000421 -0.000002766 9 1 0.000002213 0.000002539 0.000002799 10 6 -0.000163846 0.000034813 0.000180731 11 6 -0.000112414 0.000019180 0.000043745 12 1 -0.000009825 -0.000005321 0.000002620 13 1 -0.000000091 -0.000005490 -0.000002164 14 1 -0.000010898 0.000003483 0.000004737 15 8 0.000386494 0.000059385 -0.000019863 16 8 -0.000212403 -0.000093478 -0.000155714 17 16 0.000426908 0.000092880 -0.000283181 18 1 -0.000022510 0.000000882 0.000017754 19 1 -0.000010126 0.000000599 0.000001631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426908 RMS 0.000104598 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 = 0.035177138 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.03870 # 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 -2.722582 -1.200965 -0.545024 2 6 0 -1.623817 -1.545691 0.153558 3 6 0 -0.810307 -0.551253 0.874728 4 6 0 -1.211924 0.874679 0.745108 5 6 0 -2.441158 1.160955 -0.014561 6 6 0 -3.150042 0.190913 -0.623121 7 1 0 0.544699 -1.978162 1.713857 8 1 0 -3.327536 -1.939128 -1.069556 9 1 0 -1.296164 -2.582753 0.225151 10 6 0 0.241267 -0.946412 1.611964 11 6 0 -0.499101 1.881593 1.277016 12 1 0 -2.746215 2.206680 -0.064428 13 1 0 -4.055937 0.405164 -1.187280 14 1 0 0.418721 1.743098 1.830504 15 8 0 2.042145 1.278914 -0.867800 16 8 0 3.170003 -1.002076 -0.246944 17 16 0 2.305188 -0.103257 -0.900076 18 1 0 0.862499 -0.272857 2.184147 19 1 0 -0.776407 2.921522 1.181448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873121 2.525426 1.487070 0.000000 5 C 2.437059 2.832357 2.526294 1.473114 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 4.047432 2.706293 2.139217 3.487535 4.664421 8 H 1.089031 2.133884 3.470285 3.960597 3.392521 9 H 2.130065 1.089945 2.187465 3.497326 3.922222 10 C 3.674479 2.442257 1.343680 2.485875 3.779151 11 C 4.214957 3.778018 2.485443 1.343473 2.441122 12 H 3.441449 3.922701 3.497992 2.187150 1.090453 13 H 2.184028 3.393949 3.962414 3.470299 2.134011 14 H 4.917157 4.219034 2.772736 2.142718 3.452834 15 O 5.381135 4.739287 3.810827 3.654292 4.565297 16 O 5.903471 4.841139 4.159839 4.869052 6.018125 17 S 5.158440 4.315998 3.613439 4.004132 4.991009 18 H 4.600279 3.453283 2.142513 2.773248 4.219512 19 H 4.874751 4.661615 3.486458 2.137670 2.702116 6 7 8 9 10 6 C 0.000000 7 H 4.880314 0.000000 8 H 2.183548 4.768974 0.000000 9 H 3.442332 2.443471 2.493389 0.000000 10 C 4.217829 1.080260 4.573006 2.639045 0.000000 11 C 3.673746 4.022196 5.301354 4.655332 2.942439 12 H 2.130383 5.612960 4.305339 5.012502 4.655891 13 H 1.088497 5.938240 2.457668 4.305689 5.303629 14 H 4.600612 3.725219 6.000299 4.922497 2.704203 15 O 5.310595 4.417674 6.263384 5.220280 3.787409 16 O 6.442647 3.419022 6.616099 4.761099 3.469313 17 S 5.470171 3.667048 5.926780 4.514839 3.358724 18 H 4.918976 1.797285 5.560525 3.719289 1.080277 19 H 4.043123 5.102517 5.933060 5.610855 4.022675 11 12 13 14 15 11 C 0.000000 12 H 2.637172 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080707 3.717862 5.560544 0.000000 15 O 3.379554 4.943132 6.168639 3.183051 0.000000 16 O 4.909208 6.732835 7.421507 4.406963 2.619244 17 S 4.067357 5.617009 6.387870 3.797875 1.407348 18 H 2.705273 4.922094 6.001437 2.094297 3.621318 19 H 1.080501 2.437899 4.764267 1.799524 3.852508 16 17 18 19 16 O 0.000000 17 S 1.407964 0.000000 18 H 3.430239 3.409186 0.000000 19 H 5.745353 4.793564 3.727664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705486 0.5582080 0.5108130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7702294862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.131585196473E-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 0.000018629 -0.000030713 -0.000014935 2 6 -0.000008372 -0.000001483 0.000033353 3 6 -0.000067176 -0.000004901 0.000100902 4 6 -0.000088204 -0.000002493 0.000050482 5 6 -0.000080182 -0.000034799 0.000019873 6 6 -0.000023771 -0.000040363 -0.000008171 7 1 -0.000013015 0.000003679 0.000017701 8 1 0.000009030 0.000000344 -0.000002239 9 1 0.000002001 0.000002327 0.000002870 10 6 -0.000157003 0.000032500 0.000169642 11 6 -0.000101235 0.000017259 0.000034273 12 1 -0.000009071 -0.000005102 0.000002267 13 1 -0.000000078 -0.000005308 -0.000001915 14 1 -0.000009804 0.000003229 0.000003771 15 8 0.000372814 0.000052108 -0.000010962 16 8 -0.000213341 -0.000080101 -0.000158639 17 16 0.000399453 0.000092851 -0.000255429 18 1 -0.000021681 0.000000588 0.000016385 19 1 -0.000008995 0.000000379 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399453 RMS 0.000098967 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 = 0.038023942 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.30794 # 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 -2.721612 -1.203160 -0.546189 2 6 0 -1.624485 -1.546263 0.155748 3 6 0 -0.815807 -0.550857 0.881025 4 6 0 -1.217903 0.874674 0.748493 5 6 0 -2.446469 1.158937 -0.013048 6 6 0 -3.151976 0.187865 -0.623884 7 1 0 0.535490 -1.976226 1.728602 8 1 0 -3.323103 -1.941997 -1.073711 9 1 0 -1.294705 -2.582663 0.227247 10 6 0 0.231569 -0.944809 1.624781 11 6 0 -0.505946 1.882824 1.279169 12 1 0 -2.753767 2.204009 -0.062493 13 1 0 -4.057245 0.400601 -1.189623 14 1 0 0.411507 1.745676 1.833588 15 8 0 2.060915 1.284188 -0.868357 16 8 0 3.162972 -1.011063 -0.252252 17 16 0 2.313697 -0.099605 -0.908046 18 1 0 0.849268 -0.270305 2.199662 19 1 0 -0.783730 2.922438 1.181797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873106 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458150 2.438904 2.875438 2.468960 1.346788 7 H 4.047346 2.706331 2.139174 3.487496 4.664190 8 H 1.089014 2.133888 3.470273 3.960546 3.392533 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442282 1.343640 2.485833 3.778904 11 C 4.214784 3.777809 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497885 2.187169 1.090437 13 H 2.184027 3.393910 3.962294 3.470288 2.134010 14 H 4.916849 4.218681 2.772678 2.142674 3.452877 15 O 5.400301 4.758404 3.834482 3.678661 4.589526 16 O 5.895051 4.834527 4.162546 4.873351 6.019298 17 S 5.167505 4.328251 3.632933 4.020639 5.004411 18 H 4.600119 3.453274 2.142426 2.773096 4.219088 19 H 4.874616 4.661430 3.486441 2.137661 2.702276 6 7 8 9 10 6 C 0.000000 7 H 4.880049 0.000000 8 H 2.183561 4.768948 0.000000 9 H 3.442340 2.443654 2.493460 0.000000 10 C 4.217561 1.080263 4.572957 2.639164 0.000000 11 C 3.673686 4.022294 5.301101 4.655026 2.942598 12 H 2.130391 5.612628 4.305353 5.012489 4.655553 13 H 1.088499 5.937891 2.457675 4.305695 5.303294 14 H 4.600473 3.725446 5.999886 4.921993 2.704568 15 O 5.332534 4.438627 6.279975 5.235750 3.811912 16 O 6.438486 3.429137 6.603833 4.750867 3.481489 17 S 5.480599 3.692646 5.932569 4.524935 3.385977 18 H 4.918564 1.797365 5.560414 3.719415 1.080275 19 H 4.043137 5.102572 5.932828 5.610561 4.022768 11 12 13 14 15 11 C 0.000000 12 H 2.637407 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080699 3.718084 5.560465 0.000000 15 O 3.399854 4.967559 6.189977 3.199066 0.000000 16 O 4.917397 6.736504 7.416400 4.418246 2.619598 17 S 4.082196 5.630346 6.396749 3.813129 1.407252 18 H 2.705527 4.921527 6.000936 2.095191 3.646543 19 H 1.080482 2.438327 4.764366 1.799497 3.870271 16 17 18 19 16 O 0.000000 17 S 1.407866 0.000000 18 H 3.451642 3.439701 0.000000 19 H 5.753727 4.805647 3.727779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630269 0.5557940 0.5090378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5103439960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.132034532161E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017304 -0.000030325 -0.000011764 2 6 -0.000008046 -0.000002383 0.000032874 3 6 -0.000061320 -0.000005790 0.000095349 4 6 -0.000080748 -0.000003067 0.000044902 5 6 -0.000074261 -0.000033759 0.000017254 6 6 -0.000022358 -0.000039461 -0.000006967 7 1 -0.000012494 0.000003603 0.000016612 8 1 0.000008455 0.000000236 -0.000001727 9 1 0.000001830 0.000002149 0.000002904 10 6 -0.000148960 0.000030768 0.000157765 11 6 -0.000091271 0.000015640 0.000025786 12 1 -0.000008375 -0.000004904 0.000001936 13 1 -0.000000094 -0.000005158 -0.000001656 14 1 -0.000008834 0.000003016 0.000002897 15 8 0.000360033 0.000043582 -0.000002605 16 8 -0.000213616 -0.000067239 -0.000161367 17 16 0.000371467 0.000092537 -0.000227194 18 1 -0.000020700 0.000000392 0.000014963 19 1 -0.000008013 0.000000164 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371467 RMS 0.000093436 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 = 0.041190700 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.57717 # 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 -2.720677 -1.205459 -0.547188 2 6 0 -1.625152 -1.546913 0.158036 3 6 0 -0.821237 -0.550509 0.887241 4 6 0 -1.223730 0.874624 0.751659 5 6 0 -2.451695 1.156844 -0.011649 6 6 0 -3.153910 0.184713 -0.624583 7 1 0 0.526288 -1.974309 1.743304 8 1 0 -3.318765 -1.944988 -1.077565 9 1 0 -1.293267 -2.582650 0.229515 10 6 0 0.221935 -0.943219 1.637467 11 6 0 -0.512493 1.884033 1.280856 12 1 0 -2.761202 2.201264 -0.060745 13 1 0 -4.058598 0.395908 -1.191832 14 1 0 0.404652 1.748254 1.836105 15 8 0 2.080089 1.289610 -0.868479 16 8 0 3.155523 -1.020093 -0.257953 17 16 0 2.321953 -0.095810 -0.915748 18 1 0 0.836098 -0.267749 2.214992 19 1 0 -0.790686 2.923335 1.181555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873081 2.525345 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438878 2.875331 2.468929 1.346787 7 H 4.047254 2.706369 2.139129 3.487455 4.663943 8 H 1.088997 2.133893 3.470256 3.960485 3.392544 9 H 2.130123 1.089958 2.187467 3.497172 3.922236 10 C 3.674296 2.442313 1.343603 2.485791 3.778644 11 C 4.214591 3.777582 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497771 2.187189 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.916522 4.218311 2.772627 2.142635 3.452923 15 O 5.419958 4.777908 3.858275 3.703010 4.613984 16 O 5.886233 4.827570 4.164925 4.877204 6.020017 17 S 5.176415 4.340316 3.652008 4.036564 5.017394 18 H 4.599955 3.453271 2.142344 2.772951 4.218647 19 H 4.874460 4.661228 3.486424 2.137652 2.702439 6 7 8 9 10 6 C 0.000000 7 H 4.879767 0.000000 8 H 2.183574 4.768920 0.000000 9 H 3.442350 2.443853 2.493534 0.000000 10 C 4.217278 1.080268 4.572910 2.639300 0.000000 11 C 3.673619 4.022403 5.300822 4.654695 2.942772 12 H 2.130402 5.612272 4.305370 5.012477 4.655191 13 H 1.088501 5.937519 2.457683 4.305705 5.302939 14 H 4.600327 3.725705 5.999446 4.921462 2.704971 15 O 5.354906 4.459694 6.297139 5.251621 3.836408 16 O 6.433888 3.439248 6.591175 4.740352 3.493488 17 S 5.490768 3.718027 5.938294 4.534955 3.412782 18 H 4.918138 1.797448 5.560302 3.719554 1.080274 19 H 4.043144 5.102637 5.932570 5.610245 4.022872 11 12 13 14 15 11 C 0.000000 12 H 2.637655 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080691 3.718318 5.560382 0.000000 15 O 3.419717 4.992158 6.211822 3.214376 0.000000 16 O 4.925060 6.739708 7.410852 4.429007 2.619929 17 S 4.096209 5.643229 6.405422 3.827441 1.407167 18 H 2.705822 4.920932 6.000412 2.096179 3.671604 19 H 1.080464 2.438776 4.764463 1.799468 3.887551 16 17 18 19 16 O 0.000000 17 S 1.407776 0.000000 18 H 3.472925 3.469706 0.000000 19 H 5.761542 4.816891 3.727927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557450 0.5534535 0.5072864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2569394558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.132457750211E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015970 -0.000029936 -0.000008693 2 6 -0.000007465 -0.000003124 0.000032140 3 6 -0.000055542 -0.000006136 0.000089289 4 6 -0.000073727 -0.000003296 0.000039573 5 6 -0.000068798 -0.000032690 0.000014819 6 6 -0.000021197 -0.000038678 -0.000005680 7 1 -0.000011846 0.000003580 0.000015444 8 1 0.000007866 0.000000099 -0.000001240 9 1 0.000001696 0.000002002 0.000002908 10 6 -0.000139865 0.000029532 0.000145355 11 6 -0.000082409 0.000014312 0.000018187 12 1 -0.000007735 -0.000004725 0.000001625 13 1 -0.000000130 -0.000005035 -0.000001390 14 1 -0.000007979 0.000002843 0.000002105 15 8 0.000347916 0.000033625 0.000005372 16 8 -0.000213266 -0.000054816 -0.000163837 17 16 0.000343262 0.000092199 -0.000198919 18 1 -0.000019586 0.000000283 0.000013524 19 1 -0.000007165 -0.000000037 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347916 RMS 0.000088062 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 = 0.044747704 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.84640 # 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 -2.719780 -1.207872 -0.548005 2 6 0 -1.625796 -1.547637 0.160411 3 6 0 -0.826566 -0.550186 0.893339 4 6 0 -1.229413 0.874543 0.754592 5 6 0 -2.456852 1.154674 -0.010365 6 6 0 -3.155862 0.181440 -0.625207 7 1 0 0.517193 -1.972361 1.757863 8 1 0 -3.314529 -1.948129 -1.081082 9 1 0 -1.291814 -2.582703 0.231945 10 6 0 0.212440 -0.941598 1.649936 11 6 0 -0.518774 1.885241 1.282083 12 1 0 -2.768549 2.198439 -0.059191 13 1 0 -4.060026 0.391053 -1.193881 14 1 0 0.398129 1.750866 1.838057 15 8 0 2.099717 1.295164 -0.868127 16 8 0 3.147643 -1.029191 -0.264078 17 16 0 2.329913 -0.091881 -0.923142 18 1 0 0.823079 -0.265134 2.230024 19 1 0 -0.797337 2.924231 1.180751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 4.047155 2.706409 2.139082 3.487413 4.663681 8 H 1.088980 2.133898 3.470237 3.960415 3.392556 9 H 2.130157 1.089965 2.187470 3.497085 3.922246 10 C 3.674202 2.442351 1.343568 2.485750 3.778369 11 C 4.214380 3.777340 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497649 2.187208 1.090405 13 H 2.184028 3.393833 3.962030 3.470256 2.134009 14 H 4.916175 4.217925 2.772582 2.142600 3.452973 15 O 5.440149 4.797797 3.882165 3.727364 4.638730 16 O 5.877005 4.820238 4.166940 4.880626 6.020299 17 S 5.185129 4.352120 3.670560 4.051861 5.029929 18 H 4.599788 3.453273 2.142267 2.772812 4.218192 19 H 4.874286 4.661012 3.486407 2.137644 2.702606 6 7 8 9 10 6 C 0.000000 7 H 4.879468 0.000000 8 H 2.183589 4.768889 0.000000 9 H 3.442364 2.444065 2.493612 0.000000 10 C 4.216983 1.080275 4.572863 2.639451 0.000000 11 C 3.673544 4.022522 5.300521 4.654343 2.942960 12 H 2.130415 5.611894 4.305389 5.012467 4.654809 13 H 1.088504 5.937125 2.457694 4.305717 5.302567 14 H 4.600176 3.725993 5.998981 4.920907 2.705408 15 O 5.377778 4.480728 6.314931 5.267874 3.860772 16 O 6.428857 3.449214 6.578116 4.729505 3.505216 17 S 5.500654 3.742987 5.943932 4.544814 3.438960 18 H 4.917696 1.797533 5.560188 3.719707 1.080271 19 H 4.043146 5.102710 5.932288 5.609907 4.022986 11 12 13 14 15 11 C 0.000000 12 H 2.637915 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080683 3.718565 5.560296 0.000000 15 O 3.439199 5.017000 6.234257 3.229009 0.000000 16 O 4.932255 6.742469 7.404871 4.439314 2.620238 17 S 4.109386 5.655643 6.413879 3.840798 1.407093 18 H 2.706155 4.920314 5.999868 2.097254 3.696332 19 H 1.080446 2.439244 4.764558 1.799437 3.904443 16 17 18 19 16 O 0.000000 17 S 1.407692 0.000000 18 H 3.493984 3.499003 0.000000 19 H 5.768876 4.827317 3.728105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487333 0.5511916 0.5055591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0104973279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.132855462633E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-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=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014642 -0.000029524 -0.000005770 2 6 -0.000006650 -0.000003709 0.000031179 3 6 -0.000049908 -0.000006012 0.000082862 4 6 -0.000067133 -0.000003225 0.000034490 5 6 -0.000063774 -0.000031599 0.000012575 6 6 -0.000020246 -0.000037997 -0.000004345 7 1 -0.000011087 0.000003602 0.000014223 8 1 0.000007268 -0.000000060 -0.000000786 9 1 0.000001595 0.000001890 0.000002879 10 6 -0.000129946 0.000028717 0.000132699 11 6 -0.000074542 0.000013263 0.000011382 12 1 -0.000007150 -0.000004565 0.000001342 13 1 -0.000000187 -0.000004936 -0.000001116 14 1 -0.000007227 0.000002705 0.000001387 15 8 0.000336247 0.000022095 0.000013092 16 8 -0.000212411 -0.000042694 -0.000166069 17 16 0.000315307 0.000092018 -0.000171010 18 1 -0.000018357 0.000000247 0.000012087 19 1 -0.000006440 -0.000000216 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336247 RMS 0.000082928 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 = 0.048815221 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.11563 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 -2.766563 -1.137286 -0.432183 2 6 0 -1.612154 -1.553253 0.144142 3 6 0 -0.632331 -0.603998 0.661538 4 6 0 -0.931661 0.813431 0.528679 5 6 0 -2.175171 1.198049 -0.124553 6 6 0 -3.057732 0.272132 -0.573710 7 1 0 0.849675 -2.091272 1.130272 8 1 0 -3.505095 -1.847652 -0.804366 9 1 0 -1.384198 -2.612418 0.255867 10 6 0 0.594613 -1.039156 1.109800 11 6 0 0.011649 1.761349 0.853729 12 1 0 -2.372727 2.265498 -0.228861 13 1 0 -3.994832 0.555316 -1.047549 14 1 0 0.818440 1.591818 1.558766 15 8 0 1.399404 1.190572 -0.523172 16 8 0 3.206362 -0.647423 -0.148317 17 16 0 1.930264 -0.169340 -0.579477 18 1 0 1.197608 -0.470549 1.810961 19 1 0 -0.093648 2.799086 0.557788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355669 0.000000 3 C 2.456740 1.459053 0.000000 4 C 2.845245 2.492415 1.454770 0.000000 5 C 2.428615 2.821143 2.499133 1.456351 0.000000 6 C 1.446122 2.436603 2.859372 2.455288 1.355721 7 H 4.053212 2.706015 2.151287 3.460112 4.641542 8 H 1.090216 2.137654 3.456636 3.934582 3.392218 9 H 2.135500 1.089164 2.182573 3.466361 3.910245 10 C 3.699303 2.463049 1.376841 2.469675 3.768344 11 C 4.215936 3.758568 2.458965 1.376241 2.461000 12 H 3.431528 3.911580 3.472145 2.181521 1.090576 13 H 2.179959 3.397550 3.946061 3.454581 2.139204 14 H 4.925863 4.219054 2.780532 2.174815 3.456923 15 O 4.773100 4.128361 2.958372 2.585052 3.596740 16 O 5.999698 4.911635 3.923431 4.440232 5.689220 17 S 4.797791 3.871377 2.880266 3.222493 4.351011 18 H 4.603356 3.441699 2.165100 2.797614 4.231556 19 H 4.859994 4.628155 3.447016 2.155444 2.713235 6 7 8 9 10 6 C 0.000000 7 H 4.874121 0.000000 8 H 2.178720 4.771394 0.000000 9 H 3.436501 2.454866 2.491419 0.000000 10 C 4.230047 1.082785 4.596227 2.668342 0.000000 11 C 3.698168 3.952398 5.304871 4.629867 2.871976 12 H 2.135804 5.586820 4.304819 5.000621 4.638734 13 H 1.087600 5.934356 2.464394 4.306837 5.315966 14 H 4.616679 3.708064 6.008935 4.921866 2.678375 15 O 4.551060 3.715721 5.776157 4.776827 2.878536 16 O 6.345503 3.045237 6.849424 5.009772 2.925329 17 S 5.007497 2.790114 5.693016 4.201439 2.322541 18 H 4.934182 1.791965 5.554437 3.697519 1.085608 19 H 4.056054 5.013302 5.923311 5.571450 3.938340 11 12 13 14 15 11 C 0.000000 12 H 2.666724 0.000000 13 H 4.595787 2.495234 0.000000 14 H 1.084771 3.719274 5.570888 0.000000 15 O 2.036543 3.933327 5.456767 2.198404 0.000000 16 O 4.124618 6.294270 7.356113 3.691952 2.604580 17 S 3.076153 4.956521 5.987568 2.984947 1.460939 18 H 2.702621 4.939040 6.015389 2.112044 2.871972 19 H 1.084236 2.469359 4.778163 1.814210 2.446426 16 17 18 19 16 O 0.000000 17 S 1.429297 0.000000 18 H 2.811610 2.518274 0.000000 19 H 4.823596 3.768441 3.732064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252670 0.6935002 0.5933539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6684739748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.021077 -0.003765 -0.017991 Rot= 0.999996 -0.000245 -0.001392 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) = -0.392364071939E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160204 0.000282113 0.000021601 2 6 0.000267769 0.000150889 0.000260297 3 6 -0.000449011 0.000341554 -0.000529845 4 6 -0.000241523 -0.000755744 -0.000497340 5 6 0.000482356 -0.000001430 0.000211682 6 6 -0.000016259 -0.000254283 0.000087288 7 1 0.000046209 0.000019383 -0.000087174 8 1 0.000004965 0.000003289 0.000008865 9 1 0.000003461 0.000008654 0.000011103 10 6 0.001701545 0.000531905 -0.001634249 11 6 0.002605574 -0.000541785 -0.001907565 12 1 0.000025617 -0.000005629 0.000006278 13 1 0.000006321 0.000011731 0.000018373 14 1 -0.000187133 0.000056558 0.000052898 15 8 -0.002287584 0.001042399 0.002074096 16 8 -0.000127845 0.000377816 0.000184019 17 16 -0.001710887 -0.001075819 0.001852223 18 1 -0.000117975 -0.000116568 0.000044538 19 1 0.000154604 -0.000075033 -0.000177090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605574 RMS 0.000807170 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 = 0.000003636 at pt 43 Maximum DWI gradient std dev = 0.072191383 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.26918 # 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 -2.767148 -1.135861 -0.431785 2 6 0 -1.611098 -1.552125 0.145595 3 6 0 -0.633462 -0.602292 0.658375 4 6 0 -0.931345 0.809662 0.525489 5 6 0 -2.172504 1.197565 -0.123382 6 6 0 -3.057593 0.271144 -0.572912 7 1 0 0.855502 -2.088128 1.119486 8 1 0 -3.504611 -1.847608 -0.803618 9 1 0 -1.383761 -2.611336 0.257069 10 6 0 0.605518 -1.034619 1.096273 11 6 0 0.029069 1.755700 0.838069 12 1 0 -2.370403 2.264860 -0.227758 13 1 0 -3.994405 0.556544 -1.045826 14 1 0 0.814821 1.591171 1.568588 15 8 0 1.386513 1.195085 -0.510746 16 8 0 3.205775 -0.645356 -0.147234 17 16 0 1.924838 -0.171637 -0.573966 18 1 0 1.193214 -0.474535 1.817468 19 1 0 -0.075656 2.792239 0.535931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357606 0.000000 3 C 2.454742 1.456330 0.000000 4 C 2.841057 2.486849 1.449140 0.000000 5 C 2.427672 2.819277 2.493849 1.453265 0.000000 6 C 1.443585 2.435756 2.855761 2.453042 1.357835 7 H 4.054238 2.705528 2.153449 3.455841 4.637814 8 H 1.090273 2.138623 3.454234 3.930561 3.392685 9 H 2.136657 1.089053 2.181800 3.461207 3.908272 10 C 3.704063 2.466777 1.383377 2.467612 3.766645 11 C 4.218115 3.756511 2.455884 1.383868 2.466340 12 H 3.429860 3.909643 3.467385 2.180796 1.090493 13 H 2.178862 3.397958 3.942479 3.451874 2.140358 14 H 4.926327 4.217855 2.781599 2.178970 3.455692 15 O 4.763659 4.118692 2.945795 2.568035 3.580037 16 O 5.999781 4.910219 3.923086 4.436823 5.685316 17 S 4.792148 3.863465 2.872112 3.213959 4.343496 18 H 4.602278 3.438099 2.167156 2.798593 4.229761 19 H 4.859072 4.624223 3.442235 2.159381 2.715594 6 7 8 9 10 6 C 0.000000 7 H 4.872647 0.000000 8 H 2.177650 4.771453 0.000000 9 H 3.435007 2.455974 2.491254 0.000000 10 C 4.231971 1.083011 4.600402 2.673486 0.000000 11 C 3.704357 3.941725 5.307153 4.626517 2.860916 12 H 2.136882 5.583013 4.304699 4.998580 4.636348 13 H 1.087528 5.933335 2.465463 4.306792 5.317864 14 H 4.617801 3.706829 6.009165 4.920865 2.676128 15 O 4.539561 3.703933 5.767743 4.769989 2.857279 16 O 6.344364 3.034790 6.848761 5.009229 2.908465 17 S 5.002068 2.772039 5.686875 4.193993 2.296746 18 H 4.933489 1.790226 5.552025 3.693449 1.085911 19 H 4.059237 5.002556 5.922863 5.566644 3.927190 11 12 13 14 15 11 C 0.000000 12 H 2.674453 0.000000 13 H 4.601672 2.494987 0.000000 14 H 1.085419 3.718383 5.570841 0.000000 15 O 1.994053 3.916493 5.445028 2.192567 0.000000 16 O 4.102116 6.290437 7.354904 3.696317 2.613250 17 S 3.049985 4.950300 5.982503 2.988339 1.470279 18 H 2.699704 4.938279 6.014397 2.114772 2.871512 19 H 1.084743 2.475321 4.780888 1.817112 2.405072 16 17 18 19 16 O 0.000000 17 S 1.430842 0.000000 18 H 2.817736 2.519123 0.000000 19 H 4.801204 3.744116 3.731512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384247 0.6958884 0.5946076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9852632641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000205 -0.000077 -0.000121 Rot= 1.000000 0.000031 -0.000004 0.000025 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) = -0.464328142954E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-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=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318315 0.000586051 0.000061055 2 6 0.000512982 0.000377899 0.000574967 3 6 -0.000803136 0.000661989 -0.001171288 4 6 -0.000319485 -0.001527947 -0.001142945 5 6 0.001004034 -0.000076806 0.000499492 6 6 -0.000019166 -0.000513800 0.000222055 7 1 0.000134427 0.000072439 -0.000245854 8 1 0.000016082 0.000003588 0.000015970 9 1 0.000011773 0.000025516 0.000026196 10 6 0.003888410 0.001430340 -0.004112923 11 6 0.006152776 -0.001623209 -0.004909283 12 1 0.000060052 -0.000016148 0.000024328 13 1 0.000012232 0.000030953 0.000039994 14 1 -0.000297147 0.000064550 0.000183944 15 8 -0.005687527 0.002445035 0.005282045 16 8 -0.000241238 0.000822088 0.000459619 17 16 -0.004313197 -0.002402030 0.004557562 18 1 -0.000219126 -0.000199778 0.000137608 19 1 0.000425566 -0.000160730 -0.000502543 ------------------------------------------------------------------- Cartesian Forces: Max 0.006152776 RMS 0.001967884 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 = 0.000005265 at pt 68 Maximum DWI gradient std dev = 0.038598685 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 0.53830 # 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 -2.767922 -1.134281 -0.431540 2 6 0 -1.609913 -1.550953 0.147181 3 6 0 -0.635243 -0.600468 0.655087 4 6 0 -0.931675 0.805553 0.522248 5 6 0 -2.169851 1.197129 -0.121946 6 6 0 -3.057585 0.269830 -0.572209 7 1 0 0.860344 -2.085185 1.110388 8 1 0 -3.503988 -1.847653 -0.803181 9 1 0 -1.383254 -2.610256 0.257997 10 6 0 0.616645 -1.030030 1.083358 11 6 0 0.047081 1.750212 0.822493 12 1 0 -2.368265 2.264186 -0.226770 13 1 0 -3.993894 0.557710 -1.044489 14 1 0 0.809588 1.591677 1.579481 15 8 0 1.373401 1.200680 -0.498496 16 8 0 3.205440 -0.643662 -0.146139 17 16 0 1.919839 -0.174277 -0.568802 18 1 0 1.187450 -0.479323 1.825420 19 1 0 -0.059692 2.786096 0.516609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359970 0.000000 3 C 2.452353 1.453055 0.000000 4 C 2.836278 2.480686 1.443057 0.000000 5 C 2.426729 2.817430 2.488003 1.449620 0.000000 6 C 1.440563 2.434857 2.851564 2.450373 1.360401 7 H 4.055377 2.704689 2.156030 3.451610 4.634039 8 H 1.090325 2.139799 3.451335 3.925947 3.393332 9 H 2.138053 1.088935 2.180929 3.455649 3.906312 10 C 3.709594 2.470901 1.391102 2.466072 3.765310 11 C 4.221036 3.754912 2.453424 1.393015 2.472378 12 H 3.428008 3.907713 3.462265 2.180006 1.090397 13 H 2.177510 3.398515 3.938334 3.448663 2.141746 14 H 4.926828 4.216822 2.783440 2.183513 3.453632 15 O 4.754691 4.109567 2.934201 2.551748 3.563205 16 O 6.000268 4.908853 3.923605 4.434263 5.681800 17 S 4.787020 3.855777 2.864959 3.206492 4.336588 18 H 4.600849 3.433674 2.169462 2.799975 4.227789 19 H 4.858278 4.620569 3.437914 2.164010 2.717598 6 7 8 9 10 6 C 0.000000 7 H 4.871078 0.000000 8 H 2.176318 4.771328 0.000000 9 H 3.433296 2.456829 2.491019 0.000000 10 C 4.234443 1.083269 4.605123 2.679167 0.000000 11 C 3.711559 3.931228 5.310135 4.623657 2.849948 12 H 2.138210 5.579331 4.304571 4.996542 4.634435 13 H 1.087474 5.932287 2.466578 4.306730 5.320313 14 H 4.618665 3.707012 6.009410 4.920480 2.675203 15 O 4.528305 3.694407 5.759695 4.763892 2.837430 16 O 6.343618 3.025941 6.848192 5.008686 2.891851 17 S 4.997198 2.755681 5.680935 4.186648 2.271621 18 H 4.932563 1.788033 5.549006 3.688660 1.086164 19 H 4.062571 4.992837 5.922555 5.562313 3.916818 11 12 13 14 15 11 C 0.000000 12 H 2.683098 0.000000 13 H 4.608379 2.494673 0.000000 14 H 1.086086 3.716660 5.570256 0.000000 15 O 1.950928 3.899351 5.433173 2.188322 0.000000 16 O 4.079720 6.287151 7.353961 3.703325 2.623380 17 S 3.024332 4.944787 5.977820 2.994390 1.481231 18 H 2.697617 4.937756 6.013165 2.119506 2.873600 19 H 1.085367 2.480829 4.783376 1.819885 2.365953 16 17 18 19 16 O 0.000000 17 S 1.432389 0.000000 18 H 2.826010 2.522250 0.000000 19 H 4.781586 3.722965 3.732468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507589 0.6981067 0.5957363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2735529198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.610400584986E-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=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-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=4.47D-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 -0.000591350 0.001038180 0.000069228 2 6 0.000862897 0.000708818 0.001040664 3 6 -0.001424790 0.001083192 -0.002069156 4 6 -0.000579815 -0.002604314 -0.002013157 5 6 0.001679008 -0.000181684 0.000981444 6 6 -0.000062559 -0.000962499 0.000376125 7 1 0.000221604 0.000136309 -0.000413827 8 1 0.000035662 0.000000448 0.000016105 9 1 0.000025045 0.000049236 0.000039483 10 6 0.006854333 0.002701053 -0.007310262 11 6 0.011131533 -0.003100736 -0.009035235 12 1 0.000102940 -0.000032917 0.000044989 13 1 0.000024877 0.000056037 0.000055592 14 1 -0.000465674 0.000104595 0.000413853 15 8 -0.010445933 0.004917871 0.009593837 16 8 -0.000233808 0.001238659 0.000861038 17 16 -0.007481681 -0.004550988 0.007884721 18 1 -0.000384882 -0.000323613 0.000332938 19 1 0.000732592 -0.000277649 -0.000868382 ------------------------------------------------------------------- Cartesian Forces: Max 0.011131533 RMS 0.003551899 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 = 0.000005500 at pt 68 Maximum DWI gradient std dev = 0.016230993 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.80747 # 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 -2.768872 -1.132577 -0.431423 2 6 0 -1.608605 -1.549761 0.148884 3 6 0 -0.637526 -0.598683 0.651682 4 6 0 -0.932537 0.801290 0.518940 5 6 0 -2.167209 1.196761 -0.120280 6 6 0 -3.057685 0.268240 -0.571582 7 1 0 0.864506 -2.082431 1.102484 8 1 0 -3.503257 -1.847771 -0.802990 9 1 0 -1.382734 -2.609219 0.258703 10 6 0 0.627888 -1.025454 1.071053 11 6 0 0.065547 1.744875 0.807017 12 1 0 -2.366291 2.263505 -0.225890 13 1 0 -3.993308 0.558836 -1.043499 14 1 0 0.803038 1.593184 1.590773 15 8 0 1.360146 1.207191 -0.486391 16 8 0 3.205303 -0.642253 -0.145027 17 16 0 1.915201 -0.177209 -0.563944 18 1 0 1.180651 -0.484714 1.834224 19 1 0 -0.045427 2.780593 0.499480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362725 0.000000 3 C 2.449652 1.449258 0.000000 4 C 2.831105 2.474156 1.436863 0.000000 5 C 2.425824 2.815648 2.481828 1.445480 0.000000 6 C 1.437131 2.433933 2.846946 2.447373 1.363369 7 H 4.056665 2.703585 2.158896 3.447569 4.630286 8 H 1.090360 2.141163 3.448000 3.920921 3.394155 9 H 2.139655 1.088820 2.179913 3.449923 3.904422 10 C 3.715763 2.475317 1.399743 2.465106 3.764317 11 C 4.224617 3.753738 2.451674 1.403393 2.479013 12 H 3.426031 3.905835 3.457005 2.179105 1.090290 13 H 2.175949 3.399230 3.933797 3.445042 2.143343 14 H 4.927230 4.215824 2.785929 2.188183 3.450684 15 O 4.746190 4.100956 2.923540 2.536107 3.546318 16 O 6.001100 4.907511 3.924790 4.432424 5.678597 17 S 4.782345 3.848276 2.858636 3.199954 4.330207 18 H 4.599089 3.428505 2.171903 2.801668 4.225590 19 H 4.857637 4.617187 3.434131 2.169098 2.719299 6 7 8 9 10 6 C 0.000000 7 H 4.869470 0.000000 8 H 2.174761 4.771085 0.000000 9 H 3.431414 2.457552 2.490705 0.000000 10 C 4.237375 1.083594 4.610271 2.685298 0.000000 11 C 3.719619 3.920958 5.313717 4.621288 2.839131 12 H 2.139770 5.575822 4.304454 4.994563 4.632972 13 H 1.087447 5.931264 2.467741 4.306669 5.323228 14 H 4.619139 3.708416 6.009530 4.920590 2.675453 15 O 4.517313 3.686705 5.752018 4.758523 2.818960 16 O 6.343183 3.018232 6.847697 5.008196 2.875544 17 S 4.992802 2.740587 5.675174 4.179449 2.247200 18 H 4.931363 1.785522 5.545432 3.683304 1.086451 19 H 4.066054 4.984034 5.922396 5.558457 3.907178 11 12 13 14 15 11 C 0.000000 12 H 2.692529 0.000000 13 H 4.615777 2.494307 0.000000 14 H 1.086820 3.714060 5.569039 0.000000 15 O 1.907353 3.882009 5.421272 2.184942 0.000000 16 O 4.057442 6.284316 7.353221 3.712285 2.634687 17 S 2.999194 4.939892 5.973458 3.002333 1.493541 18 H 2.696234 4.937366 6.011667 2.125917 2.877502 19 H 1.086097 2.485951 4.785682 1.822294 2.328770 16 17 18 19 16 O 0.000000 17 S 1.433918 0.000000 18 H 2.835748 2.526922 0.000000 19 H 4.764295 3.704528 3.734574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623061 0.7001768 0.5967498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5379993812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000017 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) = -0.851896253249E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=6.57D-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=5.53D-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 -0.000995929 0.001632488 0.000042943 2 6 0.001322697 0.001102153 0.001653078 3 6 -0.002307801 0.001480456 -0.003213574 4 6 -0.001053382 -0.003862936 -0.003118620 5 6 0.002478657 -0.000269592 0.001655732 6 6 -0.000151388 -0.001613019 0.000546365 7 1 0.000306908 0.000203634 -0.000582889 8 1 0.000063282 -0.000006422 0.000008766 9 1 0.000040232 0.000075459 0.000046863 10 6 0.010456798 0.004220217 -0.010956246 11 6 0.017352358 -0.004864827 -0.014065991 12 1 0.000150333 -0.000052993 0.000063871 13 1 0.000044296 0.000086257 0.000062411 14 1 -0.000708202 0.000194522 0.000707228 15 8 -0.016336140 0.008538774 0.014787481 16 8 -0.000104668 0.001617704 0.001371037 17 16 -0.010980756 -0.007587466 0.011613816 18 1 -0.000614952 -0.000493331 0.000601262 19 1 0.001037658 -0.000401080 -0.001223532 ------------------------------------------------------------------- Cartesian Forces: Max 0.017352358 RMS 0.005486715 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 = 0.000003985 at pt 69 Maximum DWI gradient std dev = 0.008379942 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07667 # 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 -2.769967 -1.130795 -0.431388 2 6 0 -1.607209 -1.548579 0.150680 3 6 0 -0.640078 -0.597106 0.648181 4 6 0 -0.933729 0.797107 0.515545 5 6 0 -2.164593 1.196470 -0.118434 6 6 0 -3.057866 0.266447 -0.570996 7 1 0 0.868281 -2.079839 1.095278 8 1 0 -3.502441 -1.847947 -0.802977 9 1 0 -1.382238 -2.608255 0.259224 10 6 0 0.639120 -1.020922 1.059269 11 6 0 0.084320 1.739608 0.791594 12 1 0 -2.364445 2.262844 -0.225115 13 1 0 -3.992656 0.559944 -1.042790 14 1 0 0.795450 1.595551 1.601866 15 8 0 1.346796 1.214470 -0.474371 16 8 0 3.205315 -0.641034 -0.143893 17 16 0 1.910819 -0.180392 -0.559316 18 1 0 1.173170 -0.490527 1.843312 19 1 0 -0.032552 2.775608 0.484216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365780 0.000000 3 C 2.446778 1.445044 0.000000 4 C 2.825820 2.467579 1.430962 0.000000 5 C 2.424991 2.813965 2.475633 1.440989 0.000000 6 C 1.433409 2.433011 2.842149 2.444203 1.366635 7 H 4.058109 2.702323 2.161838 3.443857 4.626622 8 H 1.090368 2.142659 3.444355 3.915749 3.395131 9 H 2.141407 1.088718 2.178717 3.444321 3.902645 10 C 3.722366 2.479910 1.408887 2.464695 3.763592 11 C 4.228694 3.752894 2.450622 1.414544 2.486114 12 H 3.424001 3.904046 3.451869 2.178052 1.090172 13 H 2.174253 3.400088 3.929112 3.441175 2.145090 14 H 4.927402 4.214768 2.788907 2.192639 3.446819 15 O 4.738128 4.092832 2.913691 2.520897 3.529429 16 O 6.002209 4.906199 3.926367 4.431116 5.675648 17 S 4.778012 3.840905 2.852854 3.194102 4.324248 18 H 4.597013 3.422715 2.174296 2.803567 4.223159 19 H 4.857135 4.614043 3.430914 2.174298 2.720747 6 7 8 9 10 6 C 0.000000 7 H 4.867870 0.000000 8 H 2.173045 4.770781 0.000000 9 H 3.429418 2.458261 2.490301 0.000000 10 C 4.240612 1.084028 4.615675 2.691763 0.000000 11 C 3.728295 3.910882 5.317712 4.619320 2.828423 12 H 2.141510 5.572509 4.304366 4.992687 4.631864 13 H 1.087457 5.930303 2.468959 4.306623 5.326456 14 H 4.619079 3.710853 6.009394 4.921077 2.676710 15 O 4.506565 3.680387 5.744692 4.753842 2.801756 16 O 6.342978 3.011218 6.847263 5.007804 2.859593 17 S 4.988751 2.726255 5.669524 4.172380 2.223404 18 H 4.929863 1.782814 5.541369 3.677528 1.086853 19 H 4.069630 4.975969 5.922353 5.555021 3.898137 11 12 13 14 15 11 C 0.000000 12 H 2.702577 0.000000 13 H 4.623667 2.493899 0.000000 14 H 1.087658 3.710537 5.567104 0.000000 15 O 1.863406 3.864522 5.409367 2.181734 0.000000 16 O 4.035245 6.281825 7.352628 3.722557 2.646923 17 S 2.974468 4.935482 5.969327 3.011433 1.506976 18 H 2.695405 4.937019 6.009894 2.133703 2.882501 19 H 1.086940 2.490744 4.787832 1.824080 2.293173 16 17 18 19 16 O 0.000000 17 S 1.435439 0.000000 18 H 2.846269 2.532376 0.000000 19 H 4.748868 3.688305 3.737452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731657 0.7021346 0.5976659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7850885513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.120206539120E-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=6.32D-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=8.31D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-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 -0.001483060 0.002270715 0.000005495 2 6 0.001828172 0.001482118 0.002335239 3 6 -0.003211503 0.001655181 -0.004484315 4 6 -0.001580419 -0.004977702 -0.004375853 5 6 0.003292353 -0.000305870 0.002437000 6 6 -0.000268937 -0.002359285 0.000734557 7 1 0.000398520 0.000268708 -0.000759391 8 1 0.000094778 -0.000016707 -0.000003440 9 1 0.000051730 0.000097585 0.000048028 10 6 0.014191192 0.005779901 -0.014611179 11 6 0.024041507 -0.006765710 -0.019451596 12 1 0.000196078 -0.000071537 0.000079100 13 1 0.000068882 0.000119267 0.000061152 14 1 -0.000991162 0.000325071 0.000980312 15 8 -0.022632460 0.012878397 0.020318255 16 8 0.000089222 0.001984092 0.001933620 17 16 -0.014526710 -0.011168969 0.015410393 18 1 -0.000867218 -0.000682302 0.000867925 19 1 0.001309036 -0.000512954 -0.001525301 ------------------------------------------------------------------- Cartesian Forces: Max 0.024041507 RMS 0.007553872 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 = 0.000001685 at pt 25 Maximum DWI gradient std dev = 0.005517083 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.34589 # 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 -2.771163 -1.128994 -0.431390 2 6 0 -1.605773 -1.547437 0.152533 3 6 0 -0.642635 -0.595875 0.644603 4 6 0 -0.935013 0.793227 0.512046 5 6 0 -2.162034 1.196256 -0.116463 6 6 0 -3.058094 0.264546 -0.570415 7 1 0 0.871969 -2.077355 1.088280 8 1 0 -3.501564 -1.848173 -0.803075 9 1 0 -1.381803 -2.607386 0.259609 10 6 0 0.650222 -1.016436 1.047868 11 6 0 0.103256 1.734293 0.776138 12 1 0 -2.362694 2.262220 -0.224419 13 1 0 -3.991948 0.561060 -1.042283 14 1 0 0.787148 1.598602 1.612212 15 8 0 1.333391 1.222358 -0.462357 16 8 0 3.205420 -0.639905 -0.142736 17 16 0 1.906576 -0.183783 -0.554818 18 1 0 1.165374 -0.496567 1.852140 19 1 0 -0.020728 2.770990 0.470434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369012 0.000000 3 C 2.443892 1.440569 0.000000 4 C 2.820718 2.461275 1.425714 0.000000 5 C 2.424254 2.812408 2.469723 1.436328 0.000000 6 C 1.429549 2.432112 2.837434 2.441044 1.370066 7 H 4.059705 2.701045 2.164639 3.440563 4.623107 8 H 1.090345 2.144213 3.440566 3.910718 3.396222 9 H 2.143232 1.088632 2.177330 3.439115 3.901011 10 C 3.729175 2.484572 1.418088 2.464742 3.763039 11 C 4.233063 3.752255 2.450171 1.425957 2.493544 12 H 3.421991 3.902372 3.447101 2.176831 1.090045 13 H 2.172507 3.401055 3.924535 3.437251 2.146905 14 H 4.927237 4.213584 2.792181 2.196550 3.442074 15 O 4.730453 4.085161 2.904481 2.505847 3.512595 16 O 6.003505 4.904934 3.928023 4.430100 5.672895 17 S 4.773877 3.833601 2.847263 3.188632 4.318594 18 H 4.594649 3.416467 2.176443 2.805539 4.220509 19 H 4.856754 4.611100 3.428248 2.179265 2.722027 6 7 8 9 10 6 C 0.000000 7 H 4.866330 0.000000 8 H 2.171261 4.770486 0.000000 9 H 3.427373 2.459089 2.489797 0.000000 10 C 4.243979 1.084599 4.621158 2.698444 0.000000 11 C 3.737311 3.900899 5.321908 4.617616 2.817715 12 H 2.143362 5.569393 4.304323 4.990941 4.630978 13 H 1.087503 5.929437 2.470243 4.306603 5.329818 14 H 4.618382 3.714076 6.008903 4.921811 2.678742 15 O 4.496023 3.674982 5.737685 4.749784 2.785623 16 O 6.342913 3.004439 6.846867 5.007542 2.844002 17 S 4.984896 2.712158 5.663903 4.165403 2.200077 18 H 4.928057 1.780017 5.536905 3.671488 1.087428 19 H 4.073233 4.968409 5.922391 5.551928 3.889498 11 12 13 14 15 11 C 0.000000 12 H 2.713066 0.000000 13 H 4.631828 2.493455 0.000000 14 H 1.088641 3.706090 5.564404 0.000000 15 O 1.819115 3.846943 5.397487 2.178022 0.000000 16 O 4.013049 6.279561 7.352115 3.733469 2.659825 17 S 2.949986 4.931405 5.965316 3.020933 1.521289 18 H 2.694923 4.936625 6.007847 2.142511 2.887876 19 H 1.087918 2.495290 4.789854 1.825051 2.258760 16 17 18 19 16 O 0.000000 17 S 1.436960 0.000000 18 H 2.856897 2.537846 0.000000 19 H 4.734786 3.673734 3.740705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835013 0.7040243 0.5985088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0227639739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.165948826845E-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=6.29D-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=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-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 -0.001954213 0.002807151 -0.000001656 2 6 0.002264451 0.001761384 0.002964388 3 6 -0.003787416 0.001473218 -0.005699122 4 6 -0.001886065 -0.005606788 -0.005632922 5 6 0.003968140 -0.000282028 0.003185843 6 6 -0.000381681 -0.003021065 0.000945248 7 1 0.000503442 0.000327811 -0.000947962 8 1 0.000124008 -0.000029073 -0.000015815 9 1 0.000054186 0.000109953 0.000045591 10 6 0.017415909 0.007162785 -0.017832245 11 6 0.030120509 -0.008638892 -0.024477578 12 1 0.000233692 -0.000083794 0.000091264 13 1 0.000095274 0.000151653 0.000055852 14 1 -0.001256707 0.000468439 0.001144096 15 8 -0.028358212 0.017207012 0.025461162 16 8 0.000262351 0.002378262 0.002474283 17 16 -0.017852925 -0.014732496 0.018931542 18 1 -0.001083371 -0.000852252 0.001050189 19 1 0.001518628 -0.000601281 -0.001742157 ------------------------------------------------------------------- Cartesian Forces: Max 0.030120509 RMS 0.009460896 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 = 0.000004942 at pt 27 Maximum DWI gradient std dev = 0.004460237 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.61512 # 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 -2.772417 -1.127230 -0.431381 2 6 0 -1.604351 -1.546362 0.154412 3 6 0 -0.644969 -0.595061 0.640955 4 6 0 -0.936168 0.789797 0.508422 5 6 0 -2.159560 1.196112 -0.114416 6 6 0 -3.058344 0.262625 -0.569801 7 1 0 0.875824 -2.074915 1.081100 8 1 0 -3.500651 -1.848441 -0.803228 9 1 0 -1.381463 -2.606627 0.259911 10 6 0 0.661113 -1.011982 1.036691 11 6 0 0.122223 1.728825 0.760575 12 1 0 -2.361013 2.261648 -0.223759 13 1 0 -3.991190 0.562203 -1.041902 14 1 0 0.778452 1.602152 1.621381 15 8 0 1.319979 1.230708 -0.450286 16 8 0 3.205561 -0.638777 -0.141550 17 16 0 1.902353 -0.187344 -0.550350 18 1 0 1.157583 -0.502673 1.860275 19 1 0 -0.009686 2.766614 0.457804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372299 0.000000 3 C 2.441136 1.436006 0.000000 4 C 2.816032 2.455491 1.421335 0.000000 5 C 2.423630 2.810995 2.464320 1.431680 0.000000 6 C 1.425697 2.431258 2.833008 2.438055 1.373531 7 H 4.061450 2.699887 2.167143 3.437710 4.619787 8 H 1.090293 2.145759 3.436793 3.906060 3.397395 9 H 2.145054 1.088564 2.175780 3.434494 3.899536 10 C 3.735993 2.489237 1.426982 2.465113 3.762568 11 C 4.237541 3.751712 2.450171 1.437201 2.501185 12 H 3.420067 3.900833 3.442866 2.175459 1.089911 13 H 2.170790 3.402090 3.920263 3.433434 2.148707 14 H 4.926665 4.212231 2.795551 2.199663 3.436535 15 O 4.723128 4.077927 2.895731 2.490727 3.495883 16 O 6.004899 4.903729 3.929479 4.429131 5.670280 17 S 4.769802 3.826302 2.841529 3.183238 4.313134 18 H 4.592022 3.409917 2.178180 2.807450 4.217667 19 H 4.856476 4.608337 3.426075 2.183743 2.723209 6 7 8 9 10 6 C 0.000000 7 H 4.864900 0.000000 8 H 2.169498 4.770275 0.000000 9 H 3.425341 2.460166 2.489191 0.000000 10 C 4.247328 1.085311 4.626580 2.705253 0.000000 11 C 3.746419 3.890898 5.326118 4.616046 2.806896 12 H 2.145253 5.566467 4.304345 4.989345 4.630187 13 H 1.087579 5.928689 2.471598 4.306609 5.333153 14 H 4.616992 3.717822 6.007998 4.922667 2.681292 15 O 4.485664 3.670090 5.730986 4.746295 2.770354 16 O 6.342904 2.997506 6.846487 5.007434 2.828737 17 S 4.981101 2.697835 5.658236 4.158473 2.177017 18 H 4.925951 1.777201 5.532132 3.665316 1.088195 19 H 4.076794 4.961152 5.922480 5.549113 3.881091 11 12 13 14 15 11 C 0.000000 12 H 2.723835 0.000000 13 H 4.640054 2.492979 0.000000 14 H 1.089802 3.700773 5.560940 0.000000 15 O 1.774521 3.829342 5.385668 2.173252 0.000000 16 O 3.990782 6.277418 7.351613 3.744402 2.673146 17 S 2.925593 4.927527 5.961316 3.030159 1.536244 18 H 2.694604 4.936111 6.005535 2.151999 2.893039 19 H 1.089072 2.499652 4.791755 1.825115 2.225229 16 17 18 19 16 O 0.000000 17 S 1.438492 0.000000 18 H 2.867061 2.542681 0.000000 19 H 4.721624 3.660347 3.744019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934902 0.7058874 0.5993027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2584983596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.220752460881E-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=5.03D-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=5.21D-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=8.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002318109 0.003132520 0.000056459 2 6 0.002537776 0.001881500 0.003436078 3 6 -0.003812143 0.000962736 -0.006718081 4 6 -0.001770825 -0.005620930 -0.006750364 5 6 0.004399864 -0.000210714 0.003780353 6 6 -0.000459638 -0.003449034 0.001180112 7 1 0.000621352 0.000377650 -0.001143207 8 1 0.000145602 -0.000041420 -0.000023561 9 1 0.000045061 0.000110009 0.000043750 10 6 0.019685642 0.008215055 -0.020339222 11 6 0.034679632 -0.010298486 -0.028510608 12 1 0.000258909 -0.000087474 0.000102775 13 1 0.000119531 0.000180158 0.000051783 14 1 -0.001451345 0.000593929 0.001152596 15 8 -0.032671056 0.020836918 0.029564873 16 8 0.000335581 0.002833629 0.002931639 17 16 -0.020774287 -0.017783657 0.021942741 18 1 -0.001218412 -0.000973630 0.001101505 19 1 0.001646862 -0.000658762 -0.001859622 ------------------------------------------------------------------- Cartesian Forces: Max 0.034679632 RMS 0.010964937 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 = 0.000006885 at pt 28 Maximum DWI gradient std dev = 0.003720701 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.88436 # 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 -2.773694 -1.125544 -0.431324 2 6 0 -1.602980 -1.545381 0.156291 3 6 0 -0.646917 -0.594668 0.637220 4 6 0 -0.937022 0.786877 0.504647 5 6 0 -2.157186 1.196030 -0.112324 6 6 0 -3.058596 0.260755 -0.569123 7 1 0 0.880037 -2.072464 1.073455 8 1 0 -3.499728 -1.848745 -0.803388 9 1 0 -1.381248 -2.605989 0.260183 10 6 0 0.671768 -1.007543 1.025583 11 6 0 0.141095 1.723150 0.744879 12 1 0 -2.359390 2.261138 -0.223092 13 1 0 -3.990384 0.563388 -1.041577 14 1 0 0.769646 1.606035 1.629088 15 8 0 1.306634 1.239402 -0.438137 16 8 0 3.205688 -0.637573 -0.140331 17 16 0 1.898046 -0.191060 -0.545817 18 1 0 1.150040 -0.508738 1.867414 19 1 0 0.000726 2.762419 0.446088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375545 0.000000 3 C 2.438605 1.431504 0.000000 4 C 2.811896 2.450363 1.417887 0.000000 5 C 2.423128 2.809738 2.459538 1.427186 0.000000 6 C 1.421965 2.430467 2.828995 2.435336 1.376933 7 H 4.063344 2.698959 2.169279 3.435269 4.616692 8 H 1.090218 2.147246 3.433160 3.901912 3.398623 9 H 2.146813 1.088507 2.174123 3.430544 3.898228 10 C 3.742687 2.493876 1.435346 2.465668 3.762119 11 C 4.241993 3.751204 2.450477 1.447983 2.508934 12 H 3.418278 3.899445 3.439234 2.173978 1.089776 13 H 2.169156 3.403159 3.916405 3.429836 2.150433 14 H 4.925655 4.210690 2.798848 2.201841 3.430301 15 O 4.716152 4.071144 2.887311 2.475401 3.479379 16 O 6.006313 4.902590 3.930520 4.427990 5.667742 17 S 4.765660 3.818942 2.835368 3.177647 4.307765 18 H 4.589154 3.403189 2.179407 2.809195 4.214658 19 H 4.856286 4.605756 3.424326 2.187594 2.724332 6 7 8 9 10 6 C 0.000000 7 H 4.863621 0.000000 8 H 2.167826 4.770213 0.000000 9 H 3.423371 2.461599 2.488485 0.000000 10 C 4.250563 1.086152 4.631860 2.712147 0.000000 11 C 3.755426 3.880810 5.330212 4.614532 2.795906 12 H 2.147127 5.563724 4.304445 4.987909 4.629403 13 H 1.087671 5.928076 2.473028 4.306637 5.336350 14 H 4.614905 3.721864 6.006663 4.923555 2.684136 15 O 4.475504 3.665427 5.724611 4.743352 2.755775 16 O 6.342879 2.990124 6.846107 5.007500 2.813714 17 S 4.977246 2.682921 5.652453 4.151540 2.153997 18 H 4.923561 1.774405 5.527128 3.659108 1.089142 19 H 4.080248 4.954076 5.922601 5.546550 3.872818 11 12 13 14 15 11 C 0.000000 12 H 2.734744 0.000000 13 H 4.648181 2.492471 0.000000 14 H 1.091155 3.694671 5.556748 0.000000 15 O 1.729746 3.811813 5.373968 2.167071 0.000000 16 O 3.968418 6.275306 7.351055 3.754853 2.686658 17 S 2.901202 4.923737 5.957229 3.038594 1.551639 18 H 2.694323 4.935435 6.002970 2.161889 2.897599 19 H 1.090439 2.503843 4.793521 1.824267 2.192448 16 17 18 19 16 O 0.000000 17 S 1.440042 0.000000 18 H 2.876339 2.546392 0.000000 19 H 4.709099 3.647840 3.747206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032865 0.7077579 0.6000679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4981533603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281926313807E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-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=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-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 -0.002527814 0.003214369 0.000194146 2 6 0.002617429 0.001830295 0.003701965 3 6 -0.003276127 0.000274502 -0.007492649 4 6 -0.001207363 -0.005128714 -0.007651307 5 6 0.004565569 -0.000113337 0.004159346 6 6 -0.000488104 -0.003583695 0.001435947 7 1 0.000744233 0.000414557 -0.001331042 8 1 0.000156307 -0.000051575 -0.000023396 9 1 0.000025026 0.000098443 0.000046315 10 6 0.020874731 0.008866894 -0.022045118 11 6 0.037211563 -0.011540687 -0.031120368 12 1 0.000270448 -0.000083066 0.000116394 13 1 0.000138533 0.000202489 0.000053293 14 1 -0.001545649 0.000680239 0.001015794 15 8 -0.035058675 0.023334327 0.032185885 16 8 0.000264467 0.003361994 0.003276706 17 16 -0.023192592 -0.020061487 0.024333411 18 1 -0.001255447 -0.001035437 0.001022754 19 1 0.001683466 -0.000680111 -0.001878076 ------------------------------------------------------------------- Cartesian Forces: Max 0.037211563 RMS 0.011931941 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 = 0.000007633 at pt 19 Maximum DWI gradient std dev = 0.003119859 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15359 # 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 -2.774970 -1.123960 -0.431182 2 6 0 -1.601683 -1.544511 0.158155 3 6 0 -0.648376 -0.594661 0.633349 4 6 0 -0.937455 0.784448 0.500674 5 6 0 -2.154910 1.196001 -0.110207 6 6 0 -3.058836 0.258985 -0.568348 7 1 0 0.884753 -2.069968 1.065134 8 1 0 -3.498819 -1.849078 -0.803509 9 1 0 -1.381185 -2.605480 0.260477 10 6 0 0.682220 -1.003100 1.014382 11 6 0 0.159741 1.717276 0.729076 12 1 0 -2.357814 2.260694 -0.222364 13 1 0 -3.989534 0.564627 -1.041239 14 1 0 0.760951 1.610120 1.635194 15 8 0 1.293459 1.248350 -0.425933 16 8 0 3.205753 -0.636220 -0.139066 17 16 0 1.893554 -0.194936 -0.541127 18 1 0 1.142917 -0.514711 1.873374 19 1 0 0.010560 2.758395 0.435138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378689 0.000000 3 C 2.436347 1.427172 0.000000 4 C 2.808352 2.445930 1.415313 0.000000 5 C 2.422751 2.808645 2.455400 1.422936 0.000000 6 C 1.418426 2.429753 2.825439 2.432936 1.380208 7 H 4.065399 2.698348 2.171049 3.433184 4.613841 8 H 1.090128 2.148646 3.429745 3.898325 3.399893 9 H 2.148472 1.088460 2.172426 3.427274 3.897091 10 C 3.749190 2.498492 1.443085 2.466287 3.761656 11 C 4.246334 3.750709 2.450973 1.458141 2.516691 12 H 3.416652 3.898220 3.436201 2.172442 1.089642 13 H 2.167639 3.404238 3.912995 3.426515 2.152046 14 H 4.924211 4.208965 2.801956 2.203056 3.423473 15 O 4.709565 4.064859 2.879147 2.459834 3.463188 16 O 6.007685 4.901508 3.930987 4.426482 5.665207 17 S 4.761334 3.811435 2.828530 3.171618 4.302379 18 H 4.586066 3.396365 2.180088 2.810706 4.211507 19 H 4.856168 4.603374 3.422933 2.190775 2.725387 6 7 8 9 10 6 C 0.000000 7 H 4.862529 0.000000 8 H 2.166291 4.770359 0.000000 9 H 3.421495 2.463478 2.487687 0.000000 10 C 4.253633 1.087107 4.636970 2.719123 0.000000 11 C 3.764194 3.870632 5.334113 4.613053 2.784749 12 H 2.148948 5.561162 4.304632 4.986642 4.628574 13 H 1.087769 5.927611 2.474528 4.306684 5.339347 14 H 4.612151 3.726036 6.004912 4.924417 2.687104 15 O 4.465602 3.660813 5.718615 4.740979 2.741742 16 O 6.342772 2.982075 6.845714 5.007756 2.798797 17 S 4.973224 2.667114 5.646479 4.144539 2.130744 18 H 4.920908 1.771644 5.521951 3.652922 1.090244 19 H 4.083531 4.947140 5.922736 5.544242 3.864647 11 12 13 14 15 11 C 0.000000 12 H 2.745656 0.000000 13 H 4.656082 2.491930 0.000000 14 H 1.092697 3.687881 5.551888 0.000000 15 O 1.685008 3.794480 5.362471 2.159325 0.000000 16 O 3.945985 6.273143 7.350381 3.764451 2.700141 17 S 2.876817 4.919945 5.952964 3.045881 1.567309 18 H 2.694034 4.934583 6.000166 2.171989 2.901354 19 H 1.092055 2.507829 4.795108 1.822569 2.160442 16 17 18 19 16 O 0.000000 17 S 1.441613 0.000000 18 H 2.884436 2.548632 0.000000 19 H 4.697060 3.636059 3.750197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130153 0.7096641 0.6008203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7459290326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.346326359914E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-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=5.38D-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 -0.002578193 0.003079770 0.000408243 2 6 0.002526151 0.001630834 0.003762605 3 6 -0.002312082 -0.000421782 -0.008043742 4 6 -0.000304167 -0.004349160 -0.008315182 5 6 0.004503833 -0.000010488 0.004315831 6 6 -0.000466084 -0.003442240 0.001705968 7 1 0.000859583 0.000435152 -0.001494793 8 1 0.000154979 -0.000057730 -0.000013556 9 1 -0.000003062 0.000077961 0.000055818 10 6 0.021078042 0.009107829 -0.022980666 11 6 0.037539422 -0.012162356 -0.032049676 12 1 0.000269188 -0.000072647 0.000134296 13 1 0.000150347 0.000217369 0.000063073 14 1 -0.001535860 0.000718767 0.000780173 15 8 -0.035289087 0.024511966 0.033063523 16 8 0.000041335 0.003955763 0.003510304 17 16 -0.025059387 -0.021516004 0.026059642 18 1 -0.001200967 -0.001042013 0.000844075 19 1 0.001626009 -0.000660990 -0.001805933 ------------------------------------------------------------------- Cartesian Forces: Max 0.037539422 RMS 0.012315443 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 = 0.000007773 at pt 29 Maximum DWI gradient std dev = 0.002780203 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.42283 # 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 -2.776235 -1.122489 -0.430917 2 6 0 -1.600467 -1.543770 0.160002 3 6 0 -0.649275 -0.594987 0.629253 4 6 0 -0.937381 0.782452 0.496433 5 6 0 -2.152713 1.196022 -0.108065 6 6 0 -3.059053 0.257346 -0.567436 7 1 0 0.890099 -2.067404 1.055946 8 1 0 -3.497951 -1.849430 -0.803538 9 1 0 -1.381300 -2.605111 0.260853 10 6 0 0.692556 -0.998634 1.002895 11 6 0 0.178008 1.711271 0.713253 12 1 0 -2.356274 2.260322 -0.221512 13 1 0 -3.988643 0.565931 -1.040817 14 1 0 0.752526 1.614312 1.639678 15 8 0 1.280607 1.257485 -0.413741 16 8 0 3.205709 -0.634635 -0.137732 17 16 0 1.888769 -0.199010 -0.536179 18 1 0 1.136329 -0.520601 1.878046 19 1 0 0.019788 2.754583 0.424868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381699 0.000000 3 C 2.434374 1.423079 0.000000 4 C 2.805381 2.442166 1.413500 0.000000 5 C 2.422500 2.807720 2.451872 1.418976 0.000000 6 C 1.415122 2.429127 2.822333 2.430853 1.383324 7 H 4.067631 2.698116 2.172499 3.431387 4.611244 8 H 1.090029 2.149949 3.426583 3.895285 3.401194 9 H 2.150013 1.088416 2.170755 3.424637 3.896124 10 C 3.755485 2.503117 1.450190 2.466873 3.761157 11 C 4.250515 3.750247 2.451587 1.467586 2.524344 12 H 3.415205 3.897167 3.433720 2.170900 1.089515 13 H 2.166258 3.405317 3.910018 3.423481 2.153527 14 H 4.922357 4.207077 2.804818 2.203358 3.416137 15 O 4.703460 4.059162 2.871225 2.444083 3.447449 16 O 6.008960 4.900459 3.930743 4.424420 5.662585 17 S 4.756695 3.803658 2.820762 3.164913 4.296856 18 H 4.582765 3.389484 2.180229 2.811951 4.208233 19 H 4.856110 4.601219 3.421847 2.193307 2.726334 6 7 8 9 10 6 C 0.000000 7 H 4.861649 0.000000 8 H 2.164921 4.770763 0.000000 9 H 3.419734 2.465878 2.486804 0.000000 10 C 4.256524 1.088167 4.641918 2.726219 0.000000 11 C 3.772616 3.860427 5.337783 4.611644 2.773488 12 H 2.150691 5.558781 4.304909 4.985547 4.627670 13 H 1.087865 5.927309 2.476095 4.306749 5.342120 14 H 4.608779 3.730242 6.002780 4.925231 2.690088 15 O 4.456068 3.656141 5.713097 4.739248 2.728138 16 O 6.342517 2.973170 6.845296 5.008222 2.783785 17 S 4.968921 2.650113 5.640223 4.137382 2.106910 18 H 4.918009 1.768920 5.516632 3.646772 1.091485 19 H 4.086578 4.940370 5.922871 5.542225 3.856600 11 12 13 14 15 11 C 0.000000 12 H 2.756417 0.000000 13 H 4.663641 2.491355 0.000000 14 H 1.094411 3.680489 5.546426 0.000000 15 O 1.640658 3.777504 5.351305 2.150052 0.000000 16 O 3.923572 6.270841 7.349532 3.772937 2.713359 17 S 2.852535 4.916068 5.948425 3.051809 1.583108 18 H 2.693765 4.933554 5.997136 2.182195 2.904254 19 H 1.093938 2.511529 4.796452 1.820133 2.129373 16 17 18 19 16 O 0.000000 17 S 1.443212 0.000000 18 H 2.891141 2.549131 0.000000 19 H 4.685446 3.624970 3.753027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227791 0.7116324 0.6015734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0046965634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410718526294E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-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 -0.002486064 0.002781434 0.000687671 2 6 0.002310812 0.001322158 0.003642080 3 6 -0.001093451 -0.001001813 -0.008419764 4 6 0.000773236 -0.003493908 -0.008747200 5 6 0.004272515 0.000081024 0.004269428 6 6 -0.000399737 -0.003079683 0.001981766 7 1 0.000953945 0.000436181 -0.001619303 8 1 0.000141676 -0.000058646 0.000006979 9 1 -0.000035406 0.000051869 0.000073572 10 6 0.020465546 0.008953701 -0.023209617 11 6 0.035660180 -0.011982497 -0.031145169 12 1 0.000256851 -0.000058586 0.000157919 13 1 0.000153912 0.000224179 0.000082552 14 1 -0.001435611 0.000710501 0.000504418 15 8 -0.033289184 0.024334295 0.032049339 16 8 -0.000316871 0.004596944 0.003651243 17 16 -0.026336768 -0.022212741 0.027084203 18 1 -0.001073467 -0.001005455 0.000604056 19 1 0.001477886 -0.000598958 -0.001654171 ------------------------------------------------------------------- Cartesian Forces: Max 0.035660180 RMS 0.012115926 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= -0.0011068660 Current lowest Hessian eigenvalue = 0.0002118792 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007734 at pt 29 Maximum DWI gradient std dev = 0.002569586 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69205 # 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 -2.777483 -1.121132 -0.430477 2 6 0 -1.599324 -1.543171 0.161838 3 6 0 -0.649544 -0.595595 0.624790 4 6 0 -0.936722 0.780800 0.491810 5 6 0 -2.150563 1.196084 -0.105888 6 6 0 -3.059236 0.255859 -0.566334 7 1 0 0.896207 -2.064766 1.045661 8 1 0 -3.497155 -1.849784 -0.803404 9 1 0 -1.381623 -2.604893 0.261385 10 6 0 0.702919 -0.994115 0.990872 11 6 0 0.195681 1.705280 0.697578 12 1 0 -2.354760 2.260021 -0.220449 13 1 0 -3.987715 0.567319 -1.040222 14 1 0 0.744460 1.618554 1.642622 15 8 0 1.268305 1.266763 -0.401695 16 8 0 3.205500 -0.632713 -0.136288 17 16 0 1.883548 -0.203363 -0.530850 18 1 0 1.130357 -0.526475 1.881349 19 1 0 0.028312 2.751070 0.415244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384561 0.000000 3 C 2.432674 1.419263 0.000000 4 C 2.802920 2.439009 1.412310 0.000000 5 C 2.422370 2.806966 2.448890 1.415314 0.000000 6 C 1.412072 2.428597 2.819640 2.429053 1.386261 7 H 4.070064 2.698311 2.173692 3.429814 4.608906 8 H 1.089925 2.151154 3.423685 3.892733 3.402522 9 H 2.151429 1.088374 2.169166 3.422565 3.895328 10 C 3.761590 2.507805 1.456705 2.467348 3.760613 11 C 4.254505 3.749866 2.452291 1.476259 2.531738 12 H 3.413942 3.896292 3.431725 2.169387 1.089395 13 H 2.165022 3.406395 3.907432 3.420709 2.154867 14 H 4.920133 4.205063 2.807434 2.202856 3.408361 15 O 4.698007 4.054207 2.863598 2.428303 3.432368 16 O 6.010090 4.899403 3.929628 4.421598 5.659755 17 S 4.751587 3.795432 2.811744 3.157267 4.291048 18 H 4.579232 3.382536 2.179854 2.812935 4.204849 19 H 4.856096 4.599339 3.421047 2.195248 2.727096 6 7 8 9 10 6 C 0.000000 7 H 4.861003 0.000000 8 H 2.163726 4.771466 0.000000 9 H 3.418100 2.468872 2.485849 0.000000 10 C 4.259241 1.089337 4.646743 2.733509 0.000000 11 C 3.780579 3.850343 5.341205 4.610395 2.762253 12 H 2.152344 5.556581 4.305276 4.984631 4.626672 13 H 1.087957 5.927180 2.477725 4.306835 5.344667 14 H 4.604838 3.734466 6.000310 4.926008 2.693055 15 O 4.447094 3.651354 5.708227 4.738303 2.714862 16 O 6.342036 2.963210 6.844845 5.008926 2.768395 17 S 4.964197 2.631549 5.633556 4.129930 2.082021 18 H 4.914864 1.766223 5.511163 3.640625 1.092858 19 H 4.089318 4.933856 5.922996 5.540571 3.848746 11 12 13 14 15 11 C 0.000000 12 H 2.766814 0.000000 13 H 4.670729 2.490744 0.000000 14 H 1.096261 3.672558 5.540418 0.000000 15 O 1.597254 3.761118 5.340663 2.139487 0.000000 16 O 3.901353 6.268292 7.348436 3.780138 2.726018 17 S 2.828577 4.912012 5.943495 3.056286 1.598898 18 H 2.693633 4.932358 5.993882 2.192500 2.906376 19 H 1.096085 2.514809 4.797459 1.817118 2.099557 16 17 18 19 16 O 0.000000 17 S 1.444845 0.000000 18 H 2.896267 2.547626 0.000000 19 H 4.674259 3.614646 3.755831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326648 0.7136924 0.6023391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2762368827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.471958095584E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002274890 0.002374110 0.001020040 2 6 0.002022160 0.000945507 0.003367994 3 6 0.000223084 -0.001400991 -0.008667370 4 6 0.001856571 -0.002713127 -0.008952235 5 6 0.003921556 0.000147931 0.004044301 6 6 -0.000298355 -0.002559987 0.002253480 7 1 0.001014027 0.000414416 -0.001691597 8 1 0.000116864 -0.000053562 0.000039327 9 1 -0.000068033 0.000023341 0.000099918 10 6 0.019188061 0.008421113 -0.022773724 11 6 0.031659781 -0.010867055 -0.028332020 12 1 0.000235084 -0.000042920 0.000188069 13 1 0.000148373 0.000222470 0.000112519 14 1 -0.001267260 0.000661984 0.000243970 15 8 -0.029080378 0.022847542 0.029079454 16 8 -0.000779432 0.005263151 0.003726656 17 16 -0.026969586 -0.022249974 0.027336737 18 1 -0.000894818 -0.000939895 0.000338731 19 1 0.001247189 -0.000494055 -0.001434251 ------------------------------------------------------------------- Cartesian Forces: Max 0.031659781 RMS 0.011361567 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 = 0.000007637 at pt 29 Maximum DWI gradient std dev = 0.002594577 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.96124 # 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 -2.778715 -1.119884 -0.429783 2 6 0 -1.598236 -1.542736 0.163675 3 6 0 -0.649074 -0.596451 0.619726 4 6 0 -0.935390 0.779389 0.486633 5 6 0 -2.148410 1.196182 -0.103653 6 6 0 -3.059372 0.254544 -0.564958 7 1 0 0.903240 -2.062068 1.033958 8 1 0 -3.496482 -1.850119 -0.802983 9 1 0 -1.382194 -2.604848 0.262187 10 6 0 0.713506 -0.989516 0.977976 11 6 0 0.212411 1.699554 0.682353 12 1 0 -2.353257 2.259794 -0.219037 13 1 0 -3.986760 0.568818 -1.039316 14 1 0 0.736784 1.622828 1.644200 15 8 0 1.256935 1.276148 -0.390027 16 8 0 3.205053 -0.630289 -0.134661 17 16 0 1.877694 -0.208136 -0.524975 18 1 0 1.125074 -0.532481 1.883178 19 1 0 0.035933 2.748007 0.406297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387273 0.000000 3 C 2.431218 1.415749 0.000000 4 C 2.800876 2.436377 1.411605 0.000000 5 C 2.422356 2.806390 2.446389 1.411939 0.000000 6 C 1.409288 2.428176 2.817304 2.427469 1.389005 7 H 4.072719 2.698978 2.174695 3.428412 4.606834 8 H 1.089821 2.152266 3.421040 3.890580 3.403867 9 H 2.152722 1.088330 2.167708 3.420975 3.894709 10 C 3.767544 2.512626 1.462691 2.467651 3.760021 11 C 4.258276 3.749655 2.453104 1.484068 2.538634 12 H 3.412866 3.895607 3.430145 2.167928 1.089287 13 H 2.163936 3.407476 3.905179 3.418146 2.156057 14 H 4.917582 4.202983 2.809867 2.201708 3.400200 15 O 4.693508 4.050271 2.856414 2.412798 3.418301 16 O 6.011013 4.898280 3.927408 4.417744 5.656547 17 S 4.745787 3.786487 2.801015 3.148333 4.284757 18 H 4.575413 3.375459 2.178992 2.813691 4.201366 19 H 4.856116 4.597809 3.420554 2.196675 2.727557 6 7 8 9 10 6 C 0.000000 7 H 4.860609 0.000000 8 H 2.162713 4.772508 0.000000 9 H 3.416609 2.472539 2.484837 0.000000 10 C 4.261799 1.090642 4.651499 2.741096 0.000000 11 C 3.787928 3.840661 5.344370 4.609467 2.751289 12 H 2.153901 5.554571 4.305733 4.983902 4.625569 13 H 1.088041 5.927236 2.479411 4.306951 5.346997 14 H 4.600367 3.738792 5.997550 4.926792 2.696060 15 O 4.439007 3.646439 5.704301 4.738409 2.701848 16 O 6.341222 2.951949 6.844355 5.009911 2.752237 17 S 4.958860 2.610919 5.626292 4.121981 2.055420 18 H 4.911452 1.763525 5.505489 3.634379 1.094377 19 H 4.091651 4.927779 5.923097 5.539397 3.841224 11 12 13 14 15 11 C 0.000000 12 H 2.776512 0.000000 13 H 4.677152 2.490099 0.000000 14 H 1.098182 3.664113 5.533902 0.000000 15 O 1.555733 3.745702 5.330876 2.128104 0.000000 16 O 3.879638 6.265341 7.347001 3.785926 2.737677 17 S 2.805369 4.907670 5.938016 3.059318 1.614513 18 H 2.693867 4.931013 5.990383 2.203007 2.907919 19 H 1.098456 2.517463 4.797992 1.813732 2.071557 16 17 18 19 16 O 0.000000 17 S 1.446526 0.000000 18 H 2.899578 2.543785 0.000000 19 H 4.663565 3.605293 3.758858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427400 0.7158821 0.6031290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5609684566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527152148745E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-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 -0.001967835 0.001905803 0.001393851 2 6 0.001706996 0.000539067 0.002960717 3 6 0.001507721 -0.001601155 -0.008816288 4 6 0.002797242 -0.002088082 -0.008919138 5 6 0.003482908 0.000180237 0.003658362 6 6 -0.000174347 -0.001945625 0.002508041 7 1 0.001025935 0.000365915 -0.001699055 8 1 0.000080857 -0.000042245 0.000085329 9 1 -0.000096938 -0.000004783 0.000134190 10 6 0.017336812 0.007509826 -0.021659592 11 6 0.025749098 -0.008771995 -0.023674608 12 1 0.000204922 -0.000027250 0.000224758 13 1 0.000132482 0.000211511 0.000153539 14 1 -0.001056324 0.000582784 0.000043453 15 8 -0.022821962 0.020172259 0.024234496 16 8 -0.001306542 0.005928173 0.003766981 17 16 -0.026862260 -0.021703836 0.026684825 18 1 -0.000687058 -0.000859014 0.000078998 19 1 0.000948295 -0.000351589 -0.001158859 ------------------------------------------------------------------- Cartesian Forces: Max 0.026862260 RMS 0.010120404 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002955838 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 3.23036 # 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 -2.779931 -1.118744 -0.428698 2 6 0 -1.597167 -1.542501 0.165518 3 6 0 -0.647681 -0.597537 0.613689 4 6 0 -0.933254 0.778103 0.480647 5 6 0 -2.146203 1.196305 -0.101337 6 6 0 -3.059444 0.253429 -0.563172 7 1 0 0.911375 -2.059387 1.020407 8 1 0 -3.496026 -1.850396 -0.802044 9 1 0 -1.383071 -2.605014 0.263438 10 6 0 0.724534 -0.984853 0.963782 11 6 0 0.227575 1.694535 0.668124 12 1 0 -2.351762 2.259648 -0.217051 13 1 0 -3.985816 0.570453 -1.037867 14 1 0 0.729480 1.627152 1.644685 15 8 0 1.247173 1.285584 -0.379158 16 8 0 3.204250 -0.627097 -0.132724 17 16 0 1.870930 -0.213552 -0.518355 18 1 0 1.120579 -0.538879 1.883357 19 1 0 0.042291 2.745652 0.398169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389818 0.000000 3 C 2.429963 1.412564 0.000000 4 C 2.799134 2.434192 1.411254 0.000000 5 C 2.422443 2.806014 2.444320 1.408845 0.000000 6 C 1.406793 2.427882 2.815271 2.426010 1.391516 7 H 4.075593 2.700146 2.175564 3.427149 4.605065 8 H 1.089722 2.153286 3.418629 3.888715 3.405202 9 H 2.153896 1.088282 2.166435 3.419795 3.894285 10 C 3.773354 2.517636 1.468180 2.467731 3.759396 11 C 4.261766 3.749759 2.454104 1.490811 2.544627 12 H 3.411986 3.895139 3.428925 2.166546 1.089193 13 H 2.163014 3.408571 3.903202 3.415719 2.157071 14 H 4.914756 4.200943 2.812252 2.200125 3.391721 15 O 4.690502 4.047839 2.849975 2.398138 3.405900 16 O 6.011634 4.896990 3.923694 4.412455 5.652710 17 S 4.738978 3.776438 2.787897 3.137648 4.277728 18 H 4.571195 3.368140 2.177668 2.814297 4.197825 19 H 4.856151 4.596760 3.420442 2.197667 2.727542 6 7 8 9 10 6 C 0.000000 7 H 4.860478 0.000000 8 H 2.161884 4.773907 0.000000 9 H 3.415290 2.476933 2.483803 0.000000 10 C 4.264202 1.092126 4.656225 2.749073 0.000000 11 C 3.794387 3.831920 5.347254 4.609129 2.741076 12 H 2.155349 5.552785 4.306276 4.983388 4.624364 13 H 1.088119 5.927481 2.481132 4.307117 5.349109 14 H 4.595399 3.743445 5.994557 4.927671 2.699300 15 O 4.432399 3.641479 5.701854 4.740028 2.689149 16 O 6.339912 2.939122 6.843840 5.011249 2.734832 17 S 4.952643 2.587594 5.618180 4.113249 2.026292 18 H 4.907734 1.760794 5.499500 3.627853 1.096067 19 H 4.093423 4.922488 5.923162 5.538902 3.834324 11 12 13 14 15 11 C 0.000000 12 H 2.784936 0.000000 13 H 4.682588 2.489428 0.000000 14 H 1.100054 3.655155 5.526908 0.000000 15 O 1.517768 3.731945 5.322545 2.116746 0.000000 16 O 3.859006 6.261763 7.345097 3.790159 2.747586 17 S 2.783728 4.902920 5.931781 3.061019 1.629679 18 H 2.694881 4.929565 5.986604 2.213958 2.909237 19 H 1.100933 2.519163 4.797847 1.810269 2.046406 16 17 18 19 16 O 0.000000 17 S 1.448266 0.000000 18 H 2.900698 2.537141 0.000000 19 H 4.653523 3.597336 3.762530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530104 0.7182481 0.6039531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8563780141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.574002335279E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001590699 0.001419453 0.001794939 2 6 0.001409780 0.000139753 0.002430992 3 6 0.002636267 -0.001613426 -0.008867389 4 6 0.003470997 -0.001637507 -0.008615665 5 6 0.002973966 0.000172371 0.003123972 6 6 -0.000047206 -0.001302579 0.002725386 7 1 0.000973536 0.000285357 -0.001626848 8 1 0.000033814 -0.000025285 0.000147688 9 1 -0.000117689 -0.000029728 0.000173753 10 6 0.014937570 0.006193096 -0.019779296 11 6 0.018458614 -0.005844221 -0.017571910 12 1 0.000166757 -0.000012933 0.000266168 13 1 0.000104205 0.000189963 0.000205839 14 1 -0.000829402 0.000485074 -0.000068941 15 8 -0.015011835 0.016575637 0.017939819 16 8 -0.001845065 0.006556039 0.003804315 17 16 -0.025858462 -0.020589096 0.024910474 18 1 -0.000473509 -0.000775460 -0.000145431 19 1 0.000608361 -0.000186509 -0.000847866 ------------------------------------------------------------------- Cartesian Forces: Max 0.025858462 RMS 0.008542644 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 = 0.000006468 at pt 29 Maximum DWI gradient std dev = 0.003683081 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 3.49926 # 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 -2.781115 -1.117725 -0.426994 2 6 0 -1.596061 -1.542532 0.167319 3 6 0 -0.645086 -0.598840 0.606146 4 6 0 -0.930145 0.776826 0.473546 5 6 0 -2.143904 1.196437 -0.098955 6 6 0 -3.059438 0.252567 -0.560776 7 1 0 0.920613 -2.056993 1.004642 8 1 0 -3.495987 -1.850548 -0.800133 9 1 0 -1.384315 -2.605448 0.265406 10 6 0 0.736061 -0.980326 0.947983 11 6 0 0.240115 1.690948 0.655827 12 1 0 -2.350318 2.259596 -0.214143 13 1 0 -3.984996 0.572219 -1.035463 14 1 0 0.722528 1.631560 1.644481 15 8 0 1.240180 1.294925 -0.369792 16 8 0 3.202920 -0.622724 -0.130264 17 16 0 1.862949 -0.219877 -0.510852 18 1 0 1.117034 -0.546064 1.881654 19 1 0 0.046778 2.744402 0.391201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392129 0.000000 3 C 2.428835 1.409779 0.000000 4 C 2.797568 2.432415 1.411134 0.000000 5 C 2.422601 2.805884 2.442671 1.406073 0.000000 6 C 1.404657 2.427751 2.813485 2.424574 1.393690 7 H 4.078553 2.701745 2.176332 3.426062 4.603694 8 H 1.089635 2.154195 3.416436 3.887017 3.406449 9 H 2.154945 1.088231 2.165419 3.418972 3.894106 10 C 3.778884 2.522757 1.473074 2.467572 3.758799 11 C 4.264853 3.750410 2.455438 1.496113 2.549075 12 H 3.411333 3.894945 3.428024 2.165275 1.089120 13 H 2.162285 3.409673 3.901443 3.413369 2.157850 14 H 4.911729 4.199134 2.814817 2.198405 3.383094 15 O 4.689879 4.047705 2.844824 2.385363 3.396333 16 O 6.011800 4.895387 3.917909 4.405173 5.647906 17 S 4.730802 3.764848 2.771558 3.124713 4.269716 18 H 4.566422 3.360473 2.175953 2.814915 4.194381 19 H 4.856176 4.596395 3.420840 2.198298 2.726817 6 7 8 9 10 6 C 0.000000 7 H 4.860597 0.000000 8 H 2.161240 4.775583 0.000000 9 H 3.414215 2.481928 2.482823 0.000000 10 C 4.266402 1.093838 4.660840 2.757341 0.000000 11 C 3.799488 3.825155 5.349810 4.609796 2.732584 12 H 2.156658 5.551339 4.306881 4.983150 4.623133 13 H 1.088193 5.927882 2.482803 4.307363 5.350965 14 H 4.589994 3.748874 5.991417 4.928780 2.703191 15 O 4.428284 3.636831 5.701795 4.743876 2.677206 16 O 6.337870 2.924733 6.843364 5.013030 2.715859 17 S 4.945259 2.561194 5.609008 4.103443 1.994081 18 H 4.903691 1.758021 5.493052 3.620782 1.097937 19 H 4.094396 4.918668 5.923177 5.539382 3.828670 11 12 13 14 15 11 C 0.000000 12 H 2.791156 0.000000 13 H 4.686532 2.488771 0.000000 14 H 1.101674 3.645722 5.519518 0.000000 15 O 1.486222 3.721088 5.316755 2.106794 0.000000 16 O 3.840472 6.257256 7.342575 3.792606 2.754469 17 S 2.765136 4.897698 5.924617 3.061673 1.643886 18 H 2.697380 4.928146 5.982544 2.225744 2.910913 19 H 1.103256 2.519433 4.796764 1.807143 2.025908 16 17 18 19 16 O 0.000000 17 S 1.450053 0.000000 18 H 2.899071 2.527226 0.000000 19 H 4.644427 3.591536 3.767502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632698 0.7208266 0.6048098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1525431858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.611471675401E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001187236 0.000960948 0.002193794 2 6 0.001175976 -0.000208970 0.001789273 3 6 0.003447990 -0.001468993 -0.008772399 4 6 0.003787045 -0.001321700 -0.008007304 5 6 0.002417508 0.000127870 0.002466357 6 6 0.000049279 -0.000716657 0.002874861 7 1 0.000840213 0.000168024 -0.001459379 8 1 -0.000023101 -0.000005232 0.000228183 9 1 -0.000124924 -0.000048279 0.000211080 10 6 0.011997261 0.004438900 -0.016998604 11 6 0.010994844 -0.002606547 -0.011101767 12 1 0.000121516 -0.000001619 0.000305696 13 1 0.000061401 0.000156465 0.000267807 14 1 -0.000615223 0.000385455 -0.000092144 15 8 -0.006863948 0.012622387 0.011321485 16 8 -0.002314608 0.007088957 0.003868304 17 16 -0.023760058 -0.018840195 0.021745308 18 1 -0.000284244 -0.000700967 -0.000299359 19 1 0.000280310 -0.000029849 -0.000541191 ------------------------------------------------------------------- Cartesian Forces: Max 0.023760058 RMS 0.006894599 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 = 0.000004937 at pt 33 Maximum DWI gradient std dev = 0.004420515 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 = 0.26846 NET REACTION COORDINATE UP TO THIS POINT = 3.76771 # 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 -2.782229 -1.116874 -0.424370 2 6 0 -1.594840 -1.542912 0.168892 3 6 0 -0.641082 -0.600312 0.596608 4 6 0 -0.925968 0.775491 0.465175 5 6 0 -2.141543 1.196548 -0.096634 6 6 0 -3.059364 0.252015 -0.557557 7 1 0 0.930247 -2.055576 0.987047 8 1 0 -3.496727 -1.850488 -0.796490 9 1 0 -1.385905 -2.606203 0.268349 10 6 0 0.747521 -0.976612 0.931063 11 6 0 0.248842 1.689636 0.646513 12 1 0 -2.349069 2.259649 -0.209945 13 1 0 -3.984586 0.573994 -1.031491 14 1 0 0.715954 1.636082 1.644077 15 8 0 1.237385 1.303887 -0.362686 16 8 0 3.200878 -0.616677 -0.127002 17 16 0 1.853708 -0.227211 -0.502742 18 1 0 1.114538 -0.554513 1.878113 19 1 0 0.048760 2.744665 0.385809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394046 0.000000 3 C 2.427704 1.407512 0.000000 4 C 2.796076 2.431084 1.411123 0.000000 5 C 2.422770 2.806071 2.441449 1.403759 0.000000 6 C 1.402996 2.427823 2.811876 2.423095 1.395346 7 H 4.081145 2.703381 2.176996 3.425321 4.602887 8 H 1.089573 2.154934 3.414436 3.885404 3.407456 9 H 2.155849 1.088179 2.164744 3.418500 3.894242 10 C 3.783650 2.527500 1.477051 2.467282 3.758387 11 C 4.267397 3.751887 2.457298 1.499574 2.551341 12 H 3.410940 3.895106 3.427407 2.164192 1.089077 13 H 2.161779 3.410733 3.899835 3.411122 2.158319 14 H 4.908618 4.197850 2.817835 2.196892 3.374693 15 O 4.692674 4.050721 2.841629 2.375847 3.391085 16 O 6.011339 4.893299 3.909544 4.395414 5.641823 17 S 4.721182 3.751619 2.751682 3.109481 4.260756 18 H 4.560973 3.352476 2.174064 2.815843 4.191408 19 H 4.856168 4.596933 3.421869 2.198644 2.725223 6 7 8 9 10 6 C 0.000000 7 H 4.860841 0.000000 8 H 2.160762 4.777151 0.000000 9 H 3.413502 2.486821 2.482047 0.000000 10 C 4.268242 1.095759 4.664948 2.765188 0.000000 11 C 3.802732 3.821896 5.352011 4.611902 2.727366 12 H 2.157765 5.550484 4.307479 4.983268 4.622137 13 H 1.088264 5.928298 2.484219 4.307712 5.352460 14 H 4.584306 3.755788 5.988257 4.930256 2.708423 15 O 4.427918 3.633470 5.705268 4.750649 2.667289 16 O 6.334875 2.909862 6.843129 5.015286 2.695926 17 S 4.936693 2.532819 5.598971 4.092588 1.959859 18 H 4.899432 1.755321 5.486057 3.612892 1.099896 19 H 4.094347 4.917400 5.923153 5.541105 3.825372 11 12 13 14 15 11 C 0.000000 12 H 2.794204 0.000000 13 H 4.688525 2.488229 0.000000 14 H 1.102813 3.636014 5.511966 0.000000 15 O 1.464412 3.714762 5.314981 2.099843 0.000000 16 O 3.825170 6.251563 7.339393 3.792953 2.756705 17 S 2.751488 4.892191 5.916687 3.061891 1.656421 18 H 2.702309 4.927074 5.978326 2.238827 2.913747 19 H 1.105027 2.517885 4.794625 1.804811 2.012191 16 17 18 19 16 O 0.000000 17 S 1.451803 0.000000 18 H 2.894333 2.514353 0.000000 19 H 4.636534 3.588789 3.774577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728669 0.7235797 0.6056642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4273304940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.640372854617E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-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=9.45D-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=7.59D-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 -0.000843433 0.000580776 0.002525906 2 6 0.001034893 -0.000456193 0.001074261 3 6 0.003738862 -0.001224779 -0.008413446 4 6 0.003730949 -0.001056620 -0.007132304 5 6 0.001878328 0.000066929 0.001762156 6 6 0.000067963 -0.000295355 0.002925807 7 1 0.000625343 0.000021362 -0.001198090 8 1 -0.000084514 0.000012127 0.000320824 9 1 -0.000113877 -0.000056972 0.000229888 10 6 0.008664296 0.002324567 -0.013341079 11 6 0.005227882 0.000000186 -0.006009223 12 1 0.000074282 0.000004298 0.000328129 13 1 0.000005877 0.000113011 0.000332713 14 1 -0.000443285 0.000304253 -0.000064063 15 8 -0.000334479 0.009170036 0.006193104 16 8 -0.002604720 0.007446932 0.003963903 17 16 -0.020509957 -0.016388468 0.017153191 18 1 -0.000157014 -0.000643112 -0.000345685 19 1 0.000042606 0.000077022 -0.000305991 ------------------------------------------------------------------- Cartesian Forces: Max 0.020509957 RMS 0.005439299 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 = 0.000003007 at pt 33 Maximum DWI gradient std dev = 0.004162183 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 = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 4.03576 # 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 -2.783298 -1.116241 -0.420597 2 6 0 -1.593422 -1.543676 0.169897 3 6 0 -0.635907 -0.601848 0.585057 4 6 0 -0.920838 0.774151 0.455675 5 6 0 -2.139187 1.196615 -0.094598 6 6 0 -3.059323 0.251742 -0.553383 7 1 0 0.938579 -2.056212 0.969247 8 1 0 -3.498704 -1.850190 -0.790224 9 1 0 -1.387628 -2.607262 0.272171 10 6 0 0.757566 -0.974896 0.914746 11 6 0 0.253831 1.690756 0.640109 12 1 0 -2.348200 2.259777 -0.204418 13 1 0 -3.985035 0.575529 -1.025286 14 1 0 0.709714 1.640811 1.643748 15 8 0 1.239313 1.312318 -0.357667 16 8 0 3.198070 -0.608579 -0.122672 17 16 0 1.843714 -0.235231 -0.494960 18 1 0 1.112682 -0.564666 1.873598 19 1 0 0.048422 2.746410 0.381762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395417 0.000000 3 C 2.426361 1.405786 0.000000 4 C 2.794672 2.430301 1.411134 0.000000 5 C 2.422903 2.806602 2.440543 1.402017 0.000000 6 C 1.401856 2.428070 2.810268 2.421617 1.396395 7 H 4.082595 2.704198 2.177564 3.425222 4.602749 8 H 1.089546 2.155431 3.412531 3.883919 3.408109 9 H 2.156610 1.088129 2.164409 3.418409 3.894720 10 C 3.786930 2.530901 1.479739 2.467175 3.758380 11 C 4.269482 3.754330 2.459816 1.501341 2.551569 12 H 3.410798 3.895646 3.426969 2.163370 1.089063 13 H 2.161460 3.411643 3.898215 3.409106 2.158491 14 H 4.905506 4.197337 2.821532 2.195750 3.366808 15 O 4.699282 4.057020 2.840635 2.370105 3.390701 16 O 6.010262 4.890645 3.898757 4.383131 5.634344 17 S 4.710727 3.737375 2.729352 3.092783 4.251349 18 H 4.554802 3.344257 2.172391 2.817470 4.189339 19 H 4.856181 4.598411 3.423516 2.198803 2.722943 6 7 8 9 10 6 C 0.000000 7 H 4.860892 0.000000 8 H 2.160386 4.777831 0.000000 9 H 3.413211 2.490143 2.481630 0.000000 10 C 4.269506 1.097716 4.667859 2.771169 0.000000 11 C 3.804231 3.823216 5.354033 4.615487 2.726696 12 H 2.158629 5.550510 4.307976 4.983764 4.621842 13 H 1.088336 5.928423 2.485132 4.308141 5.353486 14 H 4.578486 3.765011 5.985156 4.932158 2.715816 15 O 4.431861 3.632923 5.712912 4.760317 2.661289 16 O 6.330927 2.897107 6.843538 5.017894 2.677029 17 S 4.927507 2.505822 5.588981 4.081248 1.927198 18 H 4.895139 1.752960 5.478449 3.603930 1.101722 19 H 4.093403 4.919623 5.923208 5.544010 3.825581 11 12 13 14 15 11 C 0.000000 12 H 2.794204 0.000000 13 H 4.688844 2.487920 0.000000 14 H 1.103457 3.626248 5.504475 0.000000 15 O 1.452565 3.713679 5.318119 2.096198 0.000000 16 O 3.812784 6.244619 7.335791 3.791031 2.753507 17 S 2.743271 4.886882 5.908713 3.062607 1.667050 18 H 2.710360 4.926797 5.974136 2.253740 2.918501 19 H 1.106047 2.514800 4.791794 1.803404 2.005391 16 17 18 19 16 O 0.000000 17 S 1.453365 0.000000 18 H 2.887190 2.500600 0.000000 19 H 4.629329 3.589135 3.784369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809447 0.7263711 0.6064502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6573748312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.662634915336E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-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 -0.000666471 0.000303003 0.002706989 2 6 0.000944044 -0.000577170 0.000367699 3 6 0.003414482 -0.000963501 -0.007650039 4 6 0.003405888 -0.000783382 -0.006156615 5 6 0.001449115 0.000017420 0.001124613 6 6 -0.000018557 -0.000093104 0.002885155 7 1 0.000369201 -0.000121398 -0.000887529 8 1 -0.000140139 0.000021128 0.000404980 9 1 -0.000086023 -0.000055208 0.000210614 10 6 0.005372093 0.000185931 -0.009297348 11 6 0.002210679 0.001303273 -0.003295615 12 1 0.000036303 0.000003256 0.000314982 13 1 -0.000051920 0.000069030 0.000389389 14 1 -0.000328481 0.000251195 -0.000039932 15 8 0.003376739 0.006717453 0.003579706 16 8 -0.002637056 0.007574793 0.004034639 17 16 -0.016478508 -0.013372461 0.011786637 18 1 -0.000112233 -0.000597856 -0.000285778 19 1 -0.000059155 0.000117595 -0.000192546 ------------------------------------------------------------------- Cartesian Forces: Max 0.016478508 RMS 0.004222509 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 = 0.000001741 at pt 33 Maximum DWI gradient std dev = 0.003465276 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 = 0.26816 NET REACTION COORDINATE UP TO THIS POINT = 4.30392 # 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 -2.784557 -1.115855 -0.415591 2 6 0 -1.591813 -1.544794 0.169965 3 6 0 -0.630278 -0.603392 0.572027 4 6 0 -0.914962 0.772921 0.445204 5 6 0 -2.136814 1.196632 -0.093044 6 6 0 -3.059522 0.251600 -0.548133 7 1 0 0.943821 -2.059784 0.953084 8 1 0 -3.502361 -1.849734 -0.780689 9 1 0 -1.389145 -2.608551 0.276158 10 6 0 0.764863 -0.976254 0.900953 11 6 0 0.256745 1.693478 0.635124 12 1 0 -2.347721 2.259905 -0.198085 13 1 0 -3.986801 0.576658 -1.016241 14 1 0 0.703545 1.645950 1.643363 15 8 0 1.245269 1.320344 -0.353446 16 8 0 3.194611 -0.598143 -0.117072 17 16 0 1.833714 -0.243377 -0.488598 18 1 0 1.110443 -0.576874 1.869501 19 1 0 0.047022 2.749045 0.377776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396246 0.000000 3 C 2.424649 1.404436 0.000000 4 C 2.793533 2.430163 1.411158 0.000000 5 C 2.423056 2.807422 2.439683 1.400773 0.000000 6 C 1.401109 2.428347 2.808380 2.420255 1.396990 7 H 4.082289 2.703319 2.178089 3.425965 4.603144 8 H 1.089550 2.155673 3.410582 3.882753 3.408507 9 H 2.157274 1.088085 2.164273 3.418739 3.895476 10 C 3.788293 2.532095 1.481094 2.467617 3.758882 11 C 4.271518 3.757652 2.463007 1.502129 2.550727 12 H 3.410848 3.896485 3.426536 2.162808 1.089066 13 H 2.161197 3.412274 3.896326 3.407424 2.158498 14 H 4.902419 4.197668 2.826019 2.194841 3.359261 15 O 4.709398 4.065958 2.841644 2.367300 3.394348 16 O 6.008959 4.887575 3.886472 4.368587 5.625467 17 S 4.700530 3.723121 2.706621 3.075722 4.242073 18 H 4.547875 3.335787 2.171232 2.820076 4.188267 19 H 4.856410 4.600655 3.425683 2.198869 2.720441 6 7 8 9 10 6 C 0.000000 7 H 4.860341 0.000000 8 H 2.160046 4.776885 0.000000 9 H 3.413222 2.490403 2.481615 0.000000 10 C 4.270059 1.099445 4.669057 2.773899 0.000000 11 C 3.804831 3.828857 5.356282 4.620093 2.730626 12 H 2.159278 5.551500 4.308336 4.984539 4.622639 13 H 1.088409 5.927909 2.485467 4.308558 5.354016 14 H 4.572476 3.777125 5.982097 4.934509 2.725965 15 O 4.439746 3.636365 5.724677 4.772081 2.660576 16 O 6.326299 2.889235 6.845167 5.020676 2.661393 17 S 4.918568 2.483886 5.580269 4.070101 1.900106 18 H 4.890801 1.751172 5.470068 3.593660 1.103184 19 H 4.092085 4.925451 5.923592 5.547679 3.829734 11 12 13 14 15 11 C 0.000000 12 H 2.792547 0.000000 13 H 4.688494 2.487827 0.000000 14 H 1.103827 3.616365 5.496928 0.000000 15 O 1.446955 3.717054 5.326061 2.094452 0.000000 16 O 3.801102 6.236381 7.332213 3.786884 2.745249 17 S 2.738793 4.882133 5.901632 3.064652 1.676232 18 H 2.721577 4.927588 5.969927 2.271046 2.925595 19 H 1.106541 2.511109 4.788975 1.802651 2.002915 16 17 18 19 16 O 0.000000 17 S 1.454624 0.000000 18 H 2.879354 2.488970 0.000000 19 H 4.621240 3.591304 3.797084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871491 0.7290409 0.6071026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8346125262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000078 0.000035 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) = -0.679930940063E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-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=5.53D-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=7.69D-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 -0.000702228 0.000109171 0.002694332 2 6 0.000792132 -0.000597629 -0.000238924 3 6 0.002643392 -0.000760193 -0.006460243 4 6 0.002951190 -0.000534557 -0.005236886 5 6 0.001158493 -0.000015685 0.000603946 6 6 -0.000193103 -0.000044720 0.002799512 7 1 0.000139018 -0.000218341 -0.000599215 8 1 -0.000181191 0.000023303 0.000454121 9 1 -0.000052021 -0.000047876 0.000147836 10 6 0.002657686 -0.001480544 -0.005704026 11 6 0.001186691 0.001512294 -0.002296599 12 1 0.000018138 -0.000002505 0.000259780 13 1 -0.000099030 0.000036969 0.000429295 14 1 -0.000258367 0.000214347 -0.000038468 15 8 0.004896539 0.004985463 0.002730591 16 8 -0.002424955 0.007468760 0.003983799 17 16 -0.012350777 -0.010208056 0.006830598 18 1 -0.000123467 -0.000549000 -0.000181358 19 1 -0.000058140 0.000108798 -0.000178093 ------------------------------------------------------------------- Cartesian Forces: Max 0.012350777 RMS 0.003226973 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 = 0.000001005 at pt 33 Maximum DWI gradient std dev = 0.003491345 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 = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.57212 # 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 -2.786452 -1.115727 -0.409490 2 6 0 -1.590273 -1.546192 0.168849 3 6 0 -0.625131 -0.604986 0.558627 4 6 0 -0.908628 0.771840 0.433970 5 6 0 -2.134360 1.196583 -0.092161 6 6 0 -3.060253 0.251464 -0.541702 7 1 0 0.945143 -2.066302 0.939623 8 1 0 -3.507994 -1.849214 -0.768008 9 1 0 -1.390222 -2.610001 0.279038 10 6 0 0.768792 -0.980903 0.890667 11 6 0 0.259187 1.696668 0.630181 12 1 0 -2.347318 2.259946 -0.192085 13 1 0 -3.990195 0.577472 -1.004009 14 1 0 0.697259 1.651459 1.642664 15 8 0 1.254355 1.327819 -0.348908 16 8 0 3.190802 -0.585315 -0.110217 17 16 0 1.824464 -0.251046 -0.484315 18 1 0 1.107009 -0.590897 1.866708 19 1 0 0.045976 2.751747 0.372442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396646 0.000000 3 C 2.422687 1.403315 0.000000 4 C 2.792948 2.430679 1.411226 0.000000 5 C 2.423365 2.808375 2.438637 1.399872 0.000000 6 C 1.400592 2.428434 2.806074 2.419136 1.397359 7 H 4.080257 2.700544 2.178615 3.427419 4.603731 8 H 1.089569 2.155731 3.408659 3.882187 3.408888 9 H 2.157865 1.088049 2.164167 3.419471 3.896359 10 C 3.787921 2.530961 1.481414 2.468687 3.759746 11 C 4.273920 3.761578 2.466729 1.502530 2.549692 12 H 3.411052 3.897445 3.425979 2.162460 1.089071 13 H 2.160873 3.412502 3.894059 3.406115 2.158446 14 H 4.899479 4.198798 2.831148 2.193979 3.351805 15 O 4.722574 4.076754 2.844614 2.366539 3.400961 16 O 6.008199 4.884653 3.874156 4.352394 5.615411 17 S 4.691888 3.710048 2.685800 3.059303 4.233404 18 H 4.540436 3.327258 2.170619 2.823576 4.187927 19 H 4.857100 4.603373 3.428223 2.198883 2.718135 6 7 8 9 10 6 C 0.000000 7 H 4.858967 0.000000 8 H 2.159753 4.774259 0.000000 9 H 3.413297 2.487149 2.481946 0.000000 10 C 4.269894 1.100721 4.668625 2.772976 0.000000 11 C 3.805339 3.837477 5.359091 4.625067 2.738053 12 H 2.159747 5.553150 4.308602 4.985416 4.624456 13 H 1.088486 5.926618 2.485361 4.308834 5.354091 14 H 4.566217 3.791762 5.979147 4.937316 2.738602 15 O 4.451017 3.643622 5.740135 4.784823 2.665055 16 O 6.321555 2.887641 6.848649 5.023610 2.650356 17 S 4.910832 2.469000 5.574023 4.059752 1.880880 18 H 4.886316 1.750002 5.461075 3.582407 1.104152 19 H 4.090933 4.933943 5.924539 5.551552 3.837147 11 12 13 14 15 11 C 0.000000 12 H 2.790568 0.000000 13 H 4.688328 2.487767 0.000000 14 H 1.104117 3.606384 5.489130 0.000000 15 O 1.443962 3.723641 5.338303 2.093194 0.000000 16 O 3.788140 6.226796 7.329233 3.780676 2.732560 17 S 2.736016 4.877934 5.896336 3.068249 1.684094 18 H 2.735097 4.929331 5.965534 2.290469 2.934644 19 H 1.106834 2.507671 4.786728 1.802296 2.002023 16 17 18 19 16 O 0.000000 17 S 1.455529 0.000000 18 H 2.872361 2.481440 0.000000 19 H 4.610735 3.593580 3.812072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918022 0.7313879 0.6075503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9600702792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.693588771487E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000896629 -0.000012966 0.002518583 2 6 0.000514453 -0.000561552 -0.000662892 3 6 0.001755799 -0.000649140 -0.005058761 4 6 0.002455756 -0.000382707 -0.004415038 5 6 0.000963915 -0.000049520 0.000187630 6 6 -0.000417456 -0.000038794 0.002698974 7 1 -0.000013042 -0.000250194 -0.000389978 8 1 -0.000203981 0.000025187 0.000454742 9 1 -0.000027029 -0.000042117 0.000060601 10 6 0.000876828 -0.002326394 -0.003248176 11 6 0.000968039 0.001191796 -0.001983033 12 1 0.000021530 -0.000007916 0.000174736 13 1 -0.000128865 0.000022957 0.000448913 14 1 -0.000212237 0.000177635 -0.000048266 15 8 0.005299625 0.003592299 0.002500060 16 8 -0.002036986 0.007140068 0.003760867 17 16 -0.008761572 -0.007421974 0.003299033 18 1 -0.000140214 -0.000481706 -0.000098623 19 1 -0.000017933 0.000075039 -0.000199374 ------------------------------------------------------------------- Cartesian Forces: Max 0.008761572 RMS 0.002494681 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003272435 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 = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.84036 # 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 -2.789424 -1.115803 -0.402641 2 6 0 -1.589285 -1.547765 0.166604 3 6 0 -0.621178 -0.606751 0.546069 4 6 0 -0.902257 0.770779 0.422406 5 6 0 -2.131831 1.196426 -0.092124 6 6 0 -3.061811 0.251345 -0.534126 7 1 0 0.943192 -2.074702 0.928651 8 1 0 -3.515570 -1.848601 -0.753229 9 1 0 -1.390995 -2.611583 0.279656 10 6 0 0.769813 -0.987863 0.883347 11 6 0 0.261858 1.699416 0.624733 12 1 0 -2.346443 2.259854 -0.187782 13 1 0 -3.995275 0.578303 -0.988794 14 1 0 0.690891 1.656901 1.641507 15 8 0 1.265715 1.334279 -0.343740 16 8 0 3.187113 -0.570507 -0.102436 17 16 0 1.816545 -0.257819 -0.481969 18 1 0 1.102470 -0.605689 1.864989 19 1 0 0.046050 2.753798 0.365218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420842 1.402403 0.000000 4 C 2.793080 2.431685 1.411342 0.000000 5 C 2.423892 2.809249 2.437378 1.399203 0.000000 6 C 1.400205 2.428199 2.803540 2.418354 1.397643 7 H 4.077285 2.696631 2.179106 3.429101 4.604132 8 H 1.089583 2.155729 3.407032 3.882354 3.409396 9 H 2.158354 1.088030 2.164012 3.420471 3.897177 10 C 3.786596 2.528350 1.481168 2.470042 3.760612 11 C 4.276830 3.765740 2.470697 1.502819 2.548849 12 H 3.411372 3.898313 3.425274 2.162255 1.089077 13 H 2.160473 3.412315 3.891617 3.405186 2.158359 14 H 4.896838 4.200527 2.836482 2.193067 3.344440 15 O 4.738199 4.088723 2.849513 2.367407 3.409639 16 O 6.008866 4.882765 3.863282 4.335603 5.604759 17 S 4.685870 3.699227 2.668540 3.044305 4.225693 18 H 4.533123 3.319272 2.170372 2.827479 4.187912 19 H 4.858326 4.606215 3.430917 2.198845 2.716199 6 7 8 9 10 6 C 0.000000 7 H 4.856981 0.000000 8 H 2.159554 4.770786 0.000000 9 H 3.413242 2.481505 2.482501 0.000000 10 C 4.269216 1.101513 4.667307 2.769477 0.000000 11 C 3.806132 3.847148 5.362477 4.629872 2.747065 12 H 2.160050 5.554863 4.308827 4.986209 4.626666 13 H 1.088568 5.924820 2.485049 4.308899 5.353863 14 H 4.559796 3.807450 5.976422 4.940531 2.752419 15 O 4.465028 3.652965 5.758393 4.797558 2.672827 16 O 6.317503 2.891526 6.854415 5.027033 2.643727 17 S 4.905132 2.460418 5.570962 4.050752 1.868876 18 H 4.881751 1.749313 5.452172 3.571311 1.104689 19 H 4.090219 4.943353 5.926055 5.555154 3.846078 11 12 13 14 15 11 C 0.000000 12 H 2.788818 0.000000 13 H 4.688661 2.487545 0.000000 14 H 1.104404 3.596561 5.481059 0.000000 15 O 1.441872 3.732117 5.354028 2.091821 0.000000 16 O 3.773386 6.215985 7.327489 3.772772 2.716286 17 S 2.733607 4.873981 5.893489 3.072848 1.690353 18 H 2.749249 4.931552 5.960949 2.310552 2.944250 19 H 1.107088 2.504758 4.785231 1.802198 2.001310 16 17 18 19 16 O 0.000000 17 S 1.456117 0.000000 18 H 2.866659 2.477726 0.000000 19 H 4.597389 3.594748 3.827726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958333 0.7332112 0.6077275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0413551700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 -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) = -0.704709029238E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133213 -0.000057927 0.002267570 2 6 0.000162058 -0.000501381 -0.000869136 3 6 0.001017909 -0.000612746 -0.003789363 4 6 0.001970748 -0.000342595 -0.003684622 5 6 0.000810383 -0.000091199 -0.000131553 6 6 -0.000646197 -0.000007757 0.002575164 7 1 -0.000081231 -0.000233359 -0.000269132 8 1 -0.000211066 0.000029479 0.000418535 9 1 -0.000020311 -0.000040016 -0.000018211 10 6 -0.000022793 -0.002432911 -0.001974685 11 6 0.000908070 0.000749354 -0.001823164 12 1 0.000037255 -0.000009646 0.000084563 13 1 -0.000142507 0.000023383 0.000448017 14 1 -0.000178198 0.000137818 -0.000059121 15 8 0.005155919 0.002451627 0.002323219 16 8 -0.001554770 0.006615314 0.003409883 17 16 -0.005952408 -0.005313960 0.001364051 18 1 -0.000137631 -0.000400350 -0.000059484 19 1 0.000017985 0.000036872 -0.000212528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006615314 RMS 0.001987991 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 = 0.003177256 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 = 0.26854 NET REACTION COORDINATE UP TO THIS POINT = 5.10890 # 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 -2.793733 -1.115927 -0.395296 2 6 0 -1.589274 -1.549426 0.163554 3 6 0 -0.618585 -0.608819 0.534802 4 6 0 -0.896214 0.769525 0.410881 5 6 0 -2.129295 1.196119 -0.092985 6 6 0 -3.064407 0.251367 -0.525540 7 1 0 0.939391 -2.083715 0.919061 8 1 0 -3.524881 -1.847759 -0.737406 9 1 0 -1.391978 -2.613305 0.277761 10 6 0 0.768996 -0.995797 0.877555 11 6 0 0.264794 1.701264 0.618741 12 1 0 -2.344670 2.259644 -0.185991 13 1 0 -4.001923 0.579523 -0.971111 14 1 0 0.684485 1.661815 1.639858 15 8 0 1.278501 1.339442 -0.338095 16 8 0 3.184004 -0.554320 -0.094081 17 16 0 1.810227 -0.263641 -0.480880 18 1 0 1.097358 -0.620226 1.863512 19 1 0 0.047215 2.754840 0.356382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419402 1.401714 0.000000 4 C 2.793819 2.432907 1.411476 0.000000 5 C 2.424546 2.809885 2.436014 1.398697 0.000000 6 C 1.399900 2.427700 2.801123 2.417940 1.397889 7 H 4.074354 2.692657 2.179510 3.430549 4.604170 8 H 1.089585 2.155762 3.405883 3.883121 3.410005 9 H 2.158718 1.088029 2.163832 3.421555 3.897794 10 C 3.785184 2.525418 1.480747 2.471248 3.761188 11 C 4.280119 3.769847 2.474649 1.503092 2.548213 12 H 3.411736 3.898951 3.424470 2.162114 1.089092 13 H 2.160055 3.411857 3.889332 3.404619 2.158246 14 H 4.894456 4.202561 2.841640 2.192071 3.337211 15 O 4.755544 4.101383 2.855977 2.369632 3.419605 16 O 6.011612 4.882704 3.854628 4.319229 5.594211 17 S 4.682965 3.691225 2.655163 3.031088 4.219147 18 H 4.526424 3.312288 2.170267 2.831231 4.187873 19 H 4.859922 4.608903 3.433559 2.198751 2.714543 6 7 8 9 10 6 C 0.000000 7 H 4.854882 0.000000 8 H 2.159457 4.767524 0.000000 9 H 3.413013 2.475280 2.483123 0.000000 10 C 4.268381 1.101963 4.665975 2.765121 0.000000 11 C 3.807251 3.856338 5.366222 4.634292 2.755965 12 H 2.160206 5.556165 4.309027 4.986814 4.628600 13 H 1.088648 5.923020 2.484730 4.308787 5.353584 14 H 4.553296 3.822763 5.973881 4.944053 2.766071 15 O 4.481060 3.662436 5.778423 4.809879 2.681555 16 O 6.314898 2.898930 6.862652 5.031630 2.640311 17 S 4.901968 2.455781 5.571231 4.043584 1.861601 18 H 4.877246 1.748926 5.443960 3.561427 1.104982 19 H 4.089910 4.952192 5.927914 5.558277 3.854850 11 12 13 14 15 11 C 0.000000 12 H 2.787236 0.000000 13 H 4.689435 2.487108 0.000000 14 H 1.104706 3.587047 5.472745 0.000000 15 O 1.440157 3.741293 5.372249 2.090233 0.000000 16 O 3.757335 6.204279 7.327505 3.763694 2.697558 17 S 2.731004 4.870020 5.893415 3.077695 1.694991 18 H 2.762595 4.933728 5.956269 2.329849 2.952995 19 H 1.107337 2.502100 4.784324 1.802256 2.000429 16 17 18 19 16 O 0.000000 17 S 1.456493 0.000000 18 H 2.861924 2.476189 0.000000 19 H 4.581802 3.594502 3.842566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002811 0.7344040 0.6075922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0899059918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000112 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) = -0.713987302394E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321091 -0.000035967 0.002022770 2 6 -0.000173094 -0.000431433 -0.000895849 3 6 0.000508403 -0.000609726 -0.002849818 4 6 0.001527488 -0.000365427 -0.003054724 5 6 0.000661789 -0.000127096 -0.000346976 6 6 -0.000833448 0.000055932 0.002410097 7 1 -0.000095734 -0.000197007 -0.000208155 8 1 -0.000208493 0.000034973 0.000370027 9 1 -0.000029385 -0.000037966 -0.000067499 10 6 -0.000367873 -0.002160676 -0.001443076 11 6 0.000814673 0.000365418 -0.001664547 12 1 0.000052519 -0.000008859 0.000011382 13 1 -0.000143689 0.000030347 0.000429187 14 1 -0.000152159 0.000099943 -0.000066712 15 8 0.004678661 0.001584182 0.002083062 16 8 -0.001049544 0.005940741 0.003015487 17 16 -0.003782186 -0.003821114 0.000512824 18 1 -0.000123012 -0.000321611 -0.000050049 19 1 0.000036175 0.000005345 -0.000207432 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940741 RMS 0.001616949 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 = 0.003644474 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 = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 5.37770 # 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 -2.799457 -1.115906 -0.387484 2 6 0 -1.590471 -1.551107 0.160085 3 6 0 -0.617167 -0.611275 0.524543 4 6 0 -0.890726 0.767913 0.399529 5 6 0 -2.126878 1.195674 -0.094659 6 6 0 -3.068130 0.251680 -0.516111 7 1 0 0.934875 -2.092605 0.909761 8 1 0 -3.535789 -1.846532 -0.720926 9 1 0 -1.393771 -2.615150 0.273914 10 6 0 0.767238 -1.003859 0.872065 11 6 0 0.267765 1.702110 0.612324 12 1 0 -2.341936 2.259375 -0.186734 13 1 0 -4.009951 0.581385 -0.951518 14 1 0 0.677970 1.665941 1.637748 15 8 0 1.291889 1.343313 -0.332226 16 8 0 3.181845 -0.537323 -0.085338 17 16 0 1.805677 -0.268617 -0.480412 18 1 0 1.091980 -0.634079 1.861626 19 1 0 0.049049 2.754830 0.346475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418437 1.401227 0.000000 4 C 2.794891 2.434097 1.411602 0.000000 5 C 2.425183 2.810237 2.434687 1.398310 0.000000 6 C 1.399651 2.427088 2.799084 2.417846 1.398106 7 H 4.072103 2.689351 2.179809 3.431577 4.603908 8 H 1.089579 2.155856 3.405203 3.884211 3.410609 9 H 2.158965 1.088042 2.163664 3.422564 3.898162 10 C 3.784222 2.522933 1.480362 2.472106 3.761437 11 C 4.283536 3.773722 2.478418 1.503365 2.547668 12 H 3.412059 3.899327 3.423649 2.161984 1.089122 13 H 2.159682 3.411315 3.887439 3.404363 2.158130 14 H 4.892110 4.204606 2.846457 2.190993 3.330099 15 O 4.773880 4.114370 2.863383 2.372838 3.430190 16 O 6.016812 4.884976 3.848365 4.304018 5.584434 17 S 4.683353 3.686304 2.645283 3.019814 4.214017 18 H 4.520391 3.306316 2.170136 2.834507 4.187611 19 H 4.861613 4.611275 3.436017 2.198598 2.712974 6 7 8 9 10 6 C 0.000000 7 H 4.853126 0.000000 8 H 2.159432 4.765137 0.000000 9 H 3.412672 2.469808 2.483691 0.000000 10 C 4.267723 1.102222 4.665165 2.761160 0.000000 11 C 3.808583 3.864371 5.370049 4.638313 2.763911 12 H 2.160251 5.556935 4.309189 4.987204 4.629980 13 H 1.088720 5.921646 2.484508 4.308586 5.353503 14 H 4.546703 3.837009 5.971312 4.947716 2.778861 15 O 4.498360 3.670902 5.799368 4.821784 2.689757 16 O 6.314292 2.908264 6.873472 5.038124 2.639054 17 S 4.901630 2.453123 5.574847 4.038774 1.856914 18 H 4.872855 1.748722 5.436530 3.553087 1.105180 19 H 4.089819 4.959799 5.929835 5.560906 3.862613 11 12 13 14 15 11 C 0.000000 12 H 2.785602 0.000000 13 H 4.690467 2.486527 0.000000 14 H 1.105021 3.577811 5.464171 0.000000 15 O 1.438659 3.750337 5.391991 2.088488 0.000000 16 O 3.740809 6.192250 7.329646 3.754036 2.677626 17 S 2.728187 4.866177 5.896268 3.082343 1.698309 18 H 2.774502 4.935548 5.951540 2.347683 2.960241 19 H 1.107579 2.499320 4.783736 1.802389 1.999416 16 17 18 19 16 O 0.000000 17 S 1.456752 0.000000 18 H 2.857895 2.475493 0.000000 19 H 4.564991 3.593148 3.855916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057885 0.7349295 0.6071125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1133721034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.721800857526E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-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=8.53D-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 -0.001428631 0.000022881 0.001821300 2 6 -0.000437899 -0.000357285 -0.000813120 3 6 0.000194598 -0.000606810 -0.002235299 4 6 0.001141982 -0.000399402 -0.002536858 5 6 0.000504577 -0.000143484 -0.000460334 6 6 -0.000951401 0.000133276 0.002201873 7 1 -0.000087324 -0.000159773 -0.000178369 8 1 -0.000200524 0.000040645 0.000326661 9 1 -0.000045930 -0.000033756 -0.000086157 10 6 -0.000447170 -0.001798965 -0.001250571 11 6 0.000668326 0.000088069 -0.001484703 12 1 0.000059546 -0.000007869 -0.000034858 13 1 -0.000135699 0.000037842 0.000396652 14 1 -0.000132456 0.000067692 -0.000069993 15 8 0.003997725 0.000965267 0.001790248 16 8 -0.000573759 0.005168503 0.002642648 17 16 -0.002057593 -0.002743403 0.000212436 18 1 -0.000107700 -0.000257166 -0.000052536 19 1 0.000039329 -0.000016262 -0.000189019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168503 RMS 0.001324926 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 = 0.004422105 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.64660 # 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 -2.806579 -1.115580 -0.379085 2 6 0 -1.592953 -1.552746 0.156520 3 6 0 -0.616639 -0.614128 0.514739 4 6 0 -0.885932 0.765880 0.388318 5 6 0 -2.124753 1.195149 -0.096954 6 6 0 -3.072958 0.252398 -0.506027 7 1 0 0.930240 -2.101148 0.899932 8 1 0 -3.548255 -1.844800 -0.703617 9 1 0 -1.396839 -2.617062 0.268972 10 6 0 0.765070 -1.011738 0.866127 11 6 0 0.270479 1.702024 0.605625 12 1 0 -2.338505 2.259118 -0.189476 13 1 0 -4.019131 0.583992 -0.930574 14 1 0 0.671219 1.669158 1.635234 15 8 0 1.305108 1.346018 -0.326408 16 8 0 3.180912 -0.520079 -0.076221 17 16 0 1.803089 -0.272807 -0.480152 18 1 0 1.086361 -0.647338 1.859001 19 1 0 0.051082 2.753886 0.336019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417894 1.400898 0.000000 4 C 2.796012 2.435085 1.411709 0.000000 5 C 2.425686 2.810336 2.433529 1.398013 0.000000 6 C 1.399441 2.426505 2.797559 2.417974 1.398289 7 H 4.070754 2.686989 2.180008 3.432211 4.603513 8 H 1.089572 2.156000 3.404896 3.885349 3.411112 9 H 2.159118 1.088060 2.163529 3.423385 3.898296 10 C 3.783915 2.521211 1.480097 2.472657 3.761510 11 C 4.286820 3.777248 2.481894 1.503620 2.547092 12 H 3.412276 3.899470 3.422906 2.161845 1.089165 13 H 2.159390 3.410830 3.886049 3.404335 2.158032 14 H 4.889512 4.206393 2.850874 2.189847 3.323044 15 O 4.792516 4.127325 2.871030 2.376563 3.440837 16 O 6.024649 4.889822 3.844408 4.290537 5.576067 17 S 4.687165 3.684657 2.638445 3.010639 4.210663 18 H 4.514782 3.301050 2.169873 2.837258 4.187096 19 H 4.863164 4.613258 3.438213 2.198385 2.711344 6 7 8 9 10 6 C 0.000000 7 H 4.851957 0.000000 8 H 2.159441 4.763822 0.000000 9 H 3.412301 2.465679 2.484131 0.000000 10 C 4.267471 1.102378 4.665068 2.758171 0.000000 11 C 3.809955 3.871178 5.373714 4.641959 2.770738 12 H 2.160220 5.557285 4.309290 4.987388 4.630872 13 H 1.088778 5.920895 2.484404 4.308372 5.353790 14 H 4.539942 3.850061 5.968424 4.951284 2.790616 15 O 4.516163 3.677960 5.820545 4.833321 2.696812 16 O 6.316039 2.918593 6.886959 5.047009 2.639326 17 S 4.904319 2.451394 5.581934 4.036862 1.853637 18 H 4.868554 1.748642 5.429603 3.546023 1.105357 19 H 4.089756 4.966112 5.931608 5.563097 3.869202 11 12 13 14 15 11 C 0.000000 12 H 2.783763 0.000000 13 H 4.691551 2.485916 0.000000 14 H 1.105336 3.568761 5.455304 0.000000 15 O 1.437318 3.758779 5.412321 2.086690 0.000000 16 O 3.724685 6.180674 7.334133 3.744382 2.657735 17 S 2.725392 4.862914 5.902138 3.086619 1.700652 18 H 2.784981 4.936948 5.946760 2.364016 2.966030 19 H 1.107807 2.496210 4.783234 1.802544 1.998370 16 17 18 19 16 O 0.000000 17 S 1.456949 0.000000 18 H 2.854545 2.474997 0.000000 19 H 4.548036 3.591175 3.867765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125871 0.7347789 0.6062604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1143193878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728392500464E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459048 0.000088397 0.001664372 2 6 -0.000618861 -0.000282658 -0.000681356 3 6 0.000017318 -0.000587560 -0.001852533 4 6 0.000818344 -0.000416507 -0.002121444 5 6 0.000342598 -0.000139820 -0.000487870 6 6 -0.000998657 0.000203480 0.001965994 7 1 -0.000072978 -0.000128467 -0.000164865 8 1 -0.000188579 0.000045858 0.000293643 9 1 -0.000062313 -0.000027963 -0.000083766 10 6 -0.000420715 -0.001473717 -0.001191377 11 6 0.000494771 -0.000089737 -0.001294459 12 1 0.000057186 -0.000007427 -0.000055728 13 1 -0.000121912 0.000043013 0.000355451 14 1 -0.000116950 0.000041788 -0.000069610 15 8 0.003232734 0.000541044 0.001466513 16 8 -0.000163692 0.004350780 0.002329467 17 16 -0.000677752 -0.001921630 0.000149774 18 1 -0.000095461 -0.000210287 -0.000058101 19 1 0.000033967 -0.000028588 -0.000164105 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350780 RMS 0.001090802 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 = 0.005362246 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.91550 # 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 -2.814993 -1.114857 -0.369965 2 6 0 -1.596679 -1.554281 0.153104 3 6 0 -0.616747 -0.617315 0.504905 4 6 0 -0.881931 0.763456 0.377207 5 6 0 -2.123118 1.194621 -0.099617 6 6 0 -3.078792 0.253571 -0.495492 7 1 0 0.925725 -2.109360 0.888882 8 1 0 -3.562206 -1.842516 -0.685149 9 1 0 -1.401401 -2.618960 0.263723 10 6 0 0.762777 -1.019388 0.859279 11 6 0 0.272682 1.701147 0.598785 12 1 0 -2.334809 2.258936 -0.193442 13 1 0 -4.029196 0.587322 -0.908854 14 1 0 0.664174 1.671400 1.632363 15 8 0 1.317466 1.347711 -0.320960 16 8 0 3.181375 -0.503206 -0.066620 17 16 0 1.802658 -0.276184 -0.479872 18 1 0 1.080454 -0.660376 1.855475 19 1 0 0.052940 2.752197 0.325464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417691 1.400691 0.000000 4 C 2.796972 2.435773 1.411793 0.000000 5 C 2.425998 2.810243 2.432635 1.397787 0.000000 6 C 1.399264 2.426038 2.796587 2.418219 1.398430 7 H 4.070221 2.685517 2.180104 3.432565 4.603136 8 H 1.089568 2.156164 3.404861 3.886331 3.411455 9 H 2.159197 1.088077 2.163431 3.423955 3.898242 10 C 3.784256 2.520283 1.479976 2.473053 3.761609 11 C 4.289766 3.780338 2.484988 1.503826 2.546408 12 H 3.412361 3.899430 3.422316 2.161702 1.089212 13 H 2.159190 3.410477 3.885186 3.404447 2.157965 14 H 4.886425 4.207693 2.854845 2.188657 3.316032 15 O 4.810806 4.139871 2.878291 2.380364 3.451093 16 O 6.035111 4.897228 3.842576 4.279237 5.569681 17 S 4.694481 3.686419 2.634326 3.003739 4.209462 18 H 4.509284 3.296085 2.169421 2.839635 4.186439 19 H 4.864439 4.614835 3.440101 2.198124 2.709606 6 7 8 9 10 6 C 0.000000 7 H 4.851400 0.000000 8 H 2.159454 4.763434 0.000000 9 H 3.411962 2.462931 2.484412 0.000000 10 C 4.267725 1.102482 4.665649 2.756262 0.000000 11 C 3.811207 3.876929 5.377026 4.645228 2.776573 12 H 2.160146 5.557384 4.309314 4.987396 4.631487 13 H 1.088819 5.920742 2.484399 4.308189 5.354514 14 H 4.532968 3.862035 5.964961 4.954489 2.801378 15 O 4.533727 3.683546 5.841351 4.844437 2.702554 16 O 6.320311 2.929278 6.903059 5.058397 2.640710 17 S 4.910136 2.450109 5.592611 4.038258 1.851225 18 H 4.864326 1.748657 5.422778 3.539680 1.105539 19 H 4.089602 4.971310 5.933128 5.564912 3.874749 11 12 13 14 15 11 C 0.000000 12 H 2.781684 0.000000 13 H 4.692520 2.485368 0.000000 14 H 1.105637 3.559869 5.446167 0.000000 15 O 1.436113 3.766391 5.432366 2.084954 0.000000 16 O 3.709774 6.170397 7.341045 3.735204 2.639079 17 S 2.722896 4.860813 5.911022 3.090431 1.702262 18 H 2.794379 4.938063 5.941952 2.379127 2.970766 19 H 1.108015 2.492773 4.782683 1.802697 1.997366 16 17 18 19 16 O 0.000000 17 S 1.457113 0.000000 18 H 2.851845 2.474476 0.000000 19 H 4.531940 3.589034 3.878450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206479 0.7339652 0.6050207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0929325522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000190 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) = -0.733967194508E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-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=3.73D-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 -0.001426384 0.000140571 0.001536858 2 6 -0.000721874 -0.000211781 -0.000540878 3 6 -0.000076254 -0.000548725 -0.001606612 4 6 0.000555267 -0.000408849 -0.001784455 5 6 0.000188402 -0.000124099 -0.000453868 6 6 -0.000990702 0.000252761 0.001726821 7 1 -0.000059320 -0.000103580 -0.000161121 8 1 -0.000172891 0.000049926 0.000268679 9 1 -0.000073926 -0.000021770 -0.000071151 10 6 -0.000360463 -0.001213353 -0.001183661 11 6 0.000325898 -0.000191523 -0.001110964 12 1 0.000048179 -0.000007190 -0.000058654 13 1 -0.000105982 0.000045101 0.000311022 14 1 -0.000103124 0.000021757 -0.000066622 15 8 0.002486808 0.000262904 0.001130653 16 8 0.000157043 0.003541215 0.002096307 17 16 0.000389467 -0.001270497 0.000169887 18 1 -0.000085610 -0.000179146 -0.000064334 19 1 0.000025466 -0.000033723 -0.000137907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541215 RMS 0.000909255 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 = 0.006373028 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 = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.18434 # 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 -2.824480 -1.113730 -0.360091 2 6 0 -1.601495 -1.555654 0.150005 3 6 0 -0.617300 -0.620709 0.494770 4 6 0 -0.878793 0.760746 0.366253 5 6 0 -2.122144 1.194151 -0.102359 6 6 0 -3.085468 0.255172 -0.484708 7 1 0 0.921413 -2.117300 0.876011 8 1 0 -3.577389 -1.839728 -0.665394 9 1 0 -1.407396 -2.620760 0.258727 10 6 0 0.760512 -1.026821 0.851236 11 6 0 0.274222 1.699641 0.591934 12 1 0 -2.331310 2.258862 -0.197850 13 1 0 -4.039852 0.591241 -0.886930 14 1 0 0.656945 1.672634 1.629156 15 8 0 1.328402 1.348562 -0.316251 16 8 0 3.183238 -0.487371 -0.056334 17 16 0 1.804470 -0.278671 -0.479474 18 1 0 1.074299 -0.673615 1.850950 19 1 0 0.054391 2.749975 0.315200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417747 1.400580 0.000000 4 C 2.797665 2.436138 1.411847 0.000000 5 C 2.426111 2.810016 2.432044 1.397627 0.000000 6 C 1.399119 2.425722 2.796140 2.418502 1.398522 7 H 4.070235 2.684696 2.180084 3.432745 4.602842 8 H 1.089567 2.156324 3.405013 3.887053 3.411623 9 H 2.159213 1.088092 2.163370 3.424261 3.898050 10 C 3.785107 2.520013 1.479987 2.473443 3.761883 11 C 4.292244 3.782930 2.487625 1.503962 2.545611 12 H 3.412318 3.899252 3.421913 2.161567 1.089256 13 H 2.159077 3.410276 3.884814 3.404629 2.157929 14 H 4.882750 4.208358 2.858313 2.187454 3.309143 15 O 4.828170 4.151645 2.884708 2.383914 3.460616 16 O 6.047914 4.906880 3.842601 4.270418 5.565673 17 S 4.705184 3.691548 2.632700 2.999257 4.210667 18 H 4.503652 3.291060 2.168763 2.841880 4.185835 19 H 4.865401 4.616025 3.441646 2.197834 2.707813 6 7 8 9 10 6 C 0.000000 7 H 4.851316 0.000000 8 H 2.159454 4.763633 0.000000 9 H 3.411686 2.461272 2.484528 0.000000 10 C 4.268467 1.102564 4.666731 2.755274 0.000000 11 C 3.812239 3.881829 5.379862 4.648089 2.781602 12 H 2.160050 5.557354 4.309264 4.987263 4.632025 13 H 1.088841 5.921006 2.484464 4.308051 5.355637 14 H 4.525845 3.873082 5.960808 4.957097 2.811217 15 O 4.550398 3.687726 5.861218 4.854966 2.707021 16 O 6.327048 2.939692 6.921409 5.071936 2.642781 17 S 4.918994 2.449017 5.606770 4.043068 1.849423 18 H 4.860206 1.748744 5.415719 3.533462 1.105732 19 H 4.089329 4.975601 5.934372 5.566399 3.879449 11 12 13 14 15 11 C 0.000000 12 H 2.779439 0.000000 13 H 4.693275 2.484936 0.000000 14 H 1.105910 3.551237 5.436911 0.000000 15 O 1.435044 3.773083 5.451363 2.083383 0.000000 16 O 3.696708 6.162147 7.350260 3.726748 2.622713 17 S 2.720900 4.860356 5.922742 3.093659 1.703282 18 H 2.803140 4.939148 5.937204 2.393379 2.974983 19 H 1.108200 2.489173 4.782058 1.802836 1.996446 16 17 18 19 16 O 0.000000 17 S 1.457259 0.000000 18 H 2.849568 2.473864 0.000000 19 H 4.517536 3.587058 3.888407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297632 0.7325407 0.6034092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0497022714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000023 -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) = -0.738723639441E-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=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001346977 0.000170967 0.001421929 2 6 -0.000760173 -0.000149262 -0.000415595 3 6 -0.000123002 -0.000495080 -0.001431110 4 6 0.000350555 -0.000380154 -0.001504322 5 6 0.000055548 -0.000104539 -0.000382639 6 6 -0.000947002 0.000276300 0.001507785 7 1 -0.000048202 -0.000083533 -0.000162870 8 1 -0.000154234 0.000052221 0.000247494 9 1 -0.000079154 -0.000015993 -0.000056247 10 6 -0.000296264 -0.001011949 -0.001193523 11 6 0.000185616 -0.000240840 -0.000948266 12 1 0.000036240 -0.000006736 -0.000051535 13 1 -0.000090995 0.000044432 0.000268453 14 1 -0.000089157 0.000006925 -0.000061884 15 8 0.001834188 0.000092519 0.000801249 16 8 0.000376065 0.002793988 0.001948055 17 16 0.001156561 -0.000755646 0.000197696 18 1 -0.000076702 -0.000159673 -0.000070949 19 1 0.000017090 -0.000033947 -0.000113722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793988 RMS 0.000776852 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 = 0.007324415 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 = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 6.45314 # 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 -2.834688 -1.112270 -0.349597 2 6 0 -1.607130 -1.556826 0.147301 3 6 0 -0.618159 -0.624148 0.484307 4 6 0 -0.876522 0.757901 0.355623 5 6 0 -2.121926 1.193773 -0.104888 6 6 0 -3.092755 0.257103 -0.473852 7 1 0 0.917332 -2.124984 0.860954 8 1 0 -3.593323 -1.836568 -0.644594 9 1 0 -1.414499 -2.622388 0.254265 10 6 0 0.758365 -1.034023 0.841884 11 6 0 0.275085 1.697686 0.585175 12 1 0 -2.328381 2.258902 -0.202031 13 1 0 -4.050794 0.595536 -0.865276 14 1 0 0.649822 1.672889 1.625614 15 8 0 1.337576 1.348768 -0.312648 16 8 0 3.186294 -0.473150 -0.045132 17 16 0 1.808401 -0.280223 -0.478965 18 1 0 1.068064 -0.687357 1.845380 19 1 0 0.055350 2.747438 0.305532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417987 1.400544 0.000000 4 C 2.798087 2.436216 1.411868 0.000000 5 C 2.426056 2.809698 2.431728 1.397528 0.000000 6 C 1.399007 2.425541 2.796122 2.418784 1.398568 7 H 4.070465 2.684216 2.179932 3.432826 4.602617 8 H 1.089567 2.156459 3.405287 3.887507 3.411635 9 H 2.159177 1.088105 2.163340 3.424332 3.897759 10 C 3.786263 2.520185 1.480094 2.473923 3.762383 11 C 4.294222 3.785012 2.489774 1.504024 2.544755 12 H 3.412173 3.898976 3.421680 2.161452 1.089294 13 H 2.159037 3.410201 3.884841 3.404844 2.157918 14 H 4.878564 4.208361 2.861247 2.186277 3.302541 15 O 4.844158 4.162369 2.890058 2.387035 3.469199 16 O 6.062458 4.918159 3.844082 4.264101 5.564117 17 S 4.718826 3.699699 2.633320 2.997173 4.214269 18 H 4.497772 3.285743 2.167917 2.844215 4.185478 19 H 4.866093 4.616878 3.442843 2.197533 2.706077 6 7 8 9 10 6 C 0.000000 7 H 4.851479 0.000000 8 H 2.159439 4.764018 0.000000 9 H 3.411476 2.460269 2.484499 0.000000 10 C 4.269578 1.102647 4.668071 2.754912 0.000000 11 C 3.813026 3.886044 5.382180 4.650510 2.785981 12 H 2.159943 5.557252 4.309154 4.987021 4.632614 13 H 1.088847 5.921434 2.484574 4.307953 5.357039 14 H 4.518749 3.883311 5.956040 4.958975 2.820175 15 O 4.565693 3.690650 5.879652 4.864709 2.710373 16 O 6.335892 2.949192 6.941287 5.086861 2.645035 17 S 4.930525 2.447965 5.623901 4.050982 1.848089 18 H 4.856259 1.748881 5.408251 3.526913 1.105936 19 H 4.088982 4.979157 5.935374 5.567596 3.883471 11 12 13 14 15 11 C 0.000000 12 H 2.777174 0.000000 13 H 4.693802 2.484630 0.000000 14 H 1.106145 3.543077 5.427800 0.000000 15 O 1.434126 3.778865 5.468755 2.082047 0.000000 16 O 3.685777 6.156327 7.361397 3.718947 2.609350 17 S 2.719481 4.861770 5.936864 3.096160 1.703804 18 H 2.811647 4.940463 5.932636 2.407069 2.979182 19 H 1.108360 2.485651 4.781411 1.802961 1.995627 16 17 18 19 16 O 0.000000 17 S 1.457402 0.000000 18 H 2.847247 2.473143 0.000000 19 H 4.505326 3.585436 3.898017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395964 0.7306130 0.6014863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9872033934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.742849822439E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-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 -0.001237825 0.000180894 0.001309021 2 6 -0.000749646 -0.000098677 -0.000317451 3 6 -0.000144265 -0.000434744 -0.001289693 4 6 0.000200691 -0.000339127 -0.001268865 5 6 -0.000046824 -0.000085701 -0.000293728 6 6 -0.000883795 0.000277345 0.001323676 7 1 -0.000039751 -0.000066760 -0.000166277 8 1 -0.000134442 0.000052350 0.000226974 9 1 -0.000078585 -0.000011125 -0.000043486 10 6 -0.000239305 -0.000857460 -0.001202278 11 6 0.000085055 -0.000256590 -0.000814303 12 1 0.000024389 -0.000005894 -0.000040083 13 1 -0.000078533 0.000041819 0.000231410 14 1 -0.000074570 -0.000003429 -0.000056228 15 8 0.001311595 -0.000003838 0.000496133 16 8 0.000493895 0.002154313 0.001872443 17 16 0.001649575 -0.000364640 0.000203558 18 1 -0.000068009 -0.000147418 -0.000077581 19 1 0.000010351 -0.000031319 -0.000093243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154313 RMS 0.000685069 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 = 0.008101684 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 = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.72196 # 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 -2.845204 -1.110590 -0.338745 2 6 0 -1.613247 -1.557788 0.144966 3 6 0 -0.619217 -0.627484 0.473646 4 6 0 -0.875029 0.755075 0.345507 5 6 0 -2.122442 1.193495 -0.106950 6 6 0 -3.100390 0.259237 -0.463033 7 1 0 0.913490 -2.132390 0.843689 8 1 0 -3.609421 -1.833200 -0.623278 9 1 0 -1.422237 -2.623810 0.250349 10 6 0 0.756378 -1.040968 0.831292 11 6 0 0.275394 1.695453 0.578564 12 1 0 -2.326231 2.259041 -0.205489 13 1 0 -4.061747 0.599986 -0.844165 14 1 0 0.643177 1.672274 1.621726 15 8 0 1.344918 1.348523 -0.310421 16 8 0 3.190155 -0.460845 -0.032822 17 16 0 1.814100 -0.280882 -0.478416 18 1 0 1.061975 -0.701703 1.838801 19 1 0 0.055864 2.744775 0.296625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418344 1.400568 0.000000 4 C 2.798302 2.436086 1.411853 0.000000 5 C 2.425886 2.809324 2.431613 1.397487 0.000000 6 C 1.398926 2.425456 2.796401 2.419054 1.398576 7 H 4.070628 2.683800 2.179649 3.432847 4.602403 8 H 1.089565 2.156562 3.405629 3.887751 3.411537 9 H 2.159098 1.088115 2.163335 3.424231 3.897406 10 C 3.787510 2.520569 1.480251 2.474520 3.763075 11 C 4.295750 3.786627 2.491460 1.504028 2.543917 12 H 3.411964 3.898634 3.421570 2.161364 1.089324 13 H 2.159049 3.410207 3.885140 3.405076 2.157925 14 H 4.874072 4.207799 2.863671 2.185163 3.296392 15 O 4.858514 4.171901 2.894338 2.389683 3.476783 16 O 6.077936 4.930270 3.846504 4.259966 5.564712 17 S 4.734664 3.710230 2.635828 2.997244 4.219970 18 H 4.491653 3.280057 2.166925 2.846772 4.185479 19 H 4.866593 4.617465 3.443719 2.197239 2.704508 6 7 8 9 10 6 C 0.000000 7 H 4.851663 0.000000 8 H 2.159417 4.764266 0.000000 9 H 3.411315 2.459505 2.484364 0.000000 10 C 4.270886 1.102742 4.669433 2.754859 0.000000 11 C 3.813602 3.889709 5.384014 4.652495 2.789842 12 H 2.159830 5.557089 4.309009 4.986705 4.633298 13 H 1.088842 5.921799 2.484710 4.307880 5.358564 14 H 4.511894 3.892799 5.950880 4.960136 2.828300 15 O 4.579366 3.692541 5.896331 4.873504 2.712851 16 O 6.346223 2.957285 6.961769 5.102231 2.646980 17 S 4.944106 2.446864 5.643161 4.061316 1.847118 18 H 4.852538 1.749046 5.400376 3.519799 1.106148 19 H 4.088633 4.982123 5.936193 5.568539 3.886958 11 12 13 14 15 11 C 0.000000 12 H 2.775036 0.000000 13 H 4.694145 2.484429 0.000000 14 H 1.106340 3.535589 5.419107 0.000000 15 O 1.433366 3.783832 5.484270 2.080973 0.000000 16 O 3.676852 6.152894 7.373853 3.711444 2.599187 17 S 2.718588 4.864981 5.952754 3.097818 1.703911 18 H 2.820153 4.942172 5.928340 2.420388 2.983729 19 H 1.108495 2.482425 4.780820 1.803078 1.994915 16 17 18 19 16 O 0.000000 17 S 1.457555 0.000000 18 H 2.844316 2.472302 0.000000 19 H 4.495365 3.584227 3.907528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497700 0.7283351 0.5993501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9104175397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000052 -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) = -0.746503954229E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 -0.001114766 0.000177057 0.001195202 2 6 -0.000706830 -0.000061105 -0.000249487 3 6 -0.000150591 -0.000375351 -0.001167014 4 6 0.000098524 -0.000294511 -0.001071896 5 6 -0.000116745 -0.000068911 -0.000200591 6 6 -0.000812166 0.000264029 0.001178012 7 1 -0.000033541 -0.000052421 -0.000168439 8 1 -0.000115573 0.000050388 0.000206012 9 1 -0.000073976 -0.000007387 -0.000034558 10 6 -0.000192558 -0.000739040 -0.001199013 11 6 0.000023258 -0.000252675 -0.000710433 12 1 0.000014361 -0.000004713 -0.000027532 13 1 -0.000068594 0.000038203 0.000201462 14 1 -0.000059912 -0.000010110 -0.000050639 15 8 0.000919293 -0.000055839 0.000228159 16 8 0.000525061 0.001645990 0.001844099 17 16 0.001918689 -0.000087255 0.000186988 18 1 -0.000059565 -0.000138840 -0.000083393 19 1 0.000005632 -0.000027508 -0.000076940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918689 RMS 0.000621294 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 = 0.008691457 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 6.99086 # 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 -2.855657 -1.108795 -0.327823 2 6 0 -1.619527 -1.558559 0.142891 3 6 0 -0.620388 -0.630624 0.462951 4 6 0 -0.874156 0.752375 0.336039 5 6 0 -2.123582 1.193316 -0.108366 6 6 0 -3.108132 0.261465 -0.452278 7 1 0 0.909876 -2.139499 0.824491 8 1 0 -3.625171 -1.829763 -0.602033 9 1 0 -1.430147 -2.625027 0.246802 10 6 0 0.754561 -1.047648 0.819665 11 6 0 0.275340 1.693082 0.572097 12 1 0 -2.324898 2.259262 -0.207902 13 1 0 -4.072507 0.604428 -0.823640 14 1 0 0.637335 1.670961 1.617471 15 8 0 1.350574 1.347970 -0.309701 16 8 0 3.194377 -0.450408 -0.019307 17 16 0 1.821102 -0.280789 -0.477902 18 1 0 1.056221 -0.716603 1.831326 19 1 0 0.056054 2.742121 0.288481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418759 1.400636 0.000000 4 C 2.798394 2.435837 1.411804 0.000000 5 C 2.425656 2.808918 2.431615 1.397494 0.000000 6 C 1.398872 2.425419 2.796844 2.419314 1.398556 7 H 4.070555 2.683272 2.179248 3.432826 4.602146 8 H 1.089559 2.156635 3.406002 3.887866 3.411376 9 H 2.158989 1.088124 2.163347 3.424022 3.897016 10 C 3.788686 2.520982 1.480419 2.475217 3.763890 11 C 4.296919 3.787863 2.492760 1.503993 2.543152 12 H 3.411729 3.898252 3.421526 2.161304 1.089347 13 H 2.159095 3.410250 3.885588 3.405318 2.157942 14 H 4.869517 4.206853 2.865672 2.184141 3.290793 15 O 4.871181 4.180222 2.897675 2.391890 3.483420 16 O 6.093568 4.942467 3.849349 4.257455 5.566907 17 S 4.751862 3.722366 2.639785 2.999058 4.227302 18 H 4.485368 3.274038 2.165839 2.849585 4.185850 19 H 4.866975 4.617859 3.444332 2.196962 2.703165 6 7 8 9 10 6 C 0.000000 7 H 4.851716 0.000000 8 H 2.159396 4.764196 0.000000 9 H 3.411184 2.458693 2.484169 0.000000 10 C 4.272238 1.102853 4.670652 2.754859 0.000000 11 C 3.814020 3.892945 5.385444 4.654091 2.793303 12 H 2.159715 5.556861 4.308849 4.986343 4.634072 13 H 1.088831 5.921960 2.484855 4.307817 5.360074 14 H 4.505448 3.901628 5.945605 4.960718 2.835678 15 O 4.591392 3.693650 5.911133 4.881271 2.714716 16 O 6.357346 2.963777 6.982008 5.117226 2.648258 17 S 4.959037 2.445683 5.663623 4.073238 1.846419 18 H 4.849051 1.749219 5.392197 3.512096 1.106366 19 H 4.088331 4.984630 5.936882 5.569273 3.890041 11 12 13 14 15 11 C 0.000000 12 H 2.773120 0.000000 13 H 4.694361 2.484300 0.000000 14 H 1.106498 3.528868 5.411019 0.000000 15 O 1.432759 3.788128 5.497890 2.080150 0.000000 16 O 3.669480 6.151446 7.386964 3.703743 2.591930 17 S 2.718096 4.869711 5.969738 3.098583 1.703686 18 H 2.828783 4.944309 5.924341 2.433446 2.988829 19 H 1.108606 2.479613 4.780331 1.803188 1.994307 16 17 18 19 16 O 0.000000 17 S 1.457725 0.000000 18 H 2.840320 2.471337 0.000000 19 H 4.487321 3.583396 3.917075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599683 0.7258674 0.5971083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8254936189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000055 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) = -0.749802559598E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-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 -0.000990051 0.000166658 0.001082155 2 6 -0.000646760 -0.000035011 -0.000208792 3 6 -0.000147430 -0.000321663 -0.001058020 4 6 0.000033597 -0.000252308 -0.000908245 5 6 -0.000158530 -0.000054066 -0.000111302 6 6 -0.000738884 0.000244935 0.001066018 7 1 -0.000029035 -0.000040288 -0.000167946 8 1 -0.000098870 0.000046915 0.000184900 9 1 -0.000067242 -0.000004732 -0.000029480 10 6 -0.000155532 -0.000647871 -0.001179397 11 6 -0.000008018 -0.000238679 -0.000632898 12 1 0.000006735 -0.000003365 -0.000015415 13 1 -0.000060404 0.000034366 0.000178323 14 1 -0.000046022 -0.000013973 -0.000045936 15 8 0.000634681 -0.000085686 0.000002296 16 8 0.000494055 0.001267941 0.001835470 17 16 0.002026752 0.000092233 0.000160374 18 1 -0.000051768 -0.000131776 -0.000087593 19 1 0.000002724 -0.000023629 -0.000064512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026752 RMS 0.000574007 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 = 0.009178402 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 7.25985 # 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 -2.865786 -1.106952 -0.317072 2 6 0 -1.625725 -1.559172 0.140926 3 6 0 -0.621603 -0.633535 0.452353 4 6 0 -0.873729 0.749855 0.327276 5 6 0 -2.125195 1.193232 -0.109030 6 6 0 -3.115799 0.263724 -0.441561 7 1 0 0.906461 -2.146312 0.803782 8 1 0 -3.640234 -1.826337 -0.581336 9 1 0 -1.437886 -2.626064 0.243353 10 6 0 0.752904 -1.054080 0.807260 11 6 0 0.275112 1.690671 0.565727 12 1 0 -2.324305 2.259562 -0.209094 13 1 0 -4.082953 0.608787 -0.803593 14 1 0 0.632508 1.669140 1.612828 15 8 0 1.354784 1.347185 -0.310498 16 8 0 3.198586 -0.441540 -0.004601 17 16 0 1.828962 -0.280139 -0.477461 18 1 0 1.050895 -0.731939 1.823117 19 1 0 0.056056 2.739549 0.280989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419194 1.400733 0.000000 4 C 2.798429 2.435535 1.411729 0.000000 5 C 2.425408 2.808501 2.431670 1.397538 0.000000 6 C 1.398842 2.425399 2.797350 2.419568 1.398520 7 H 4.070188 2.682551 2.178756 3.432772 4.601817 8 H 1.089550 2.156684 3.406380 3.887916 3.411190 9 H 2.158860 1.088133 2.163371 3.423762 3.896613 10 C 3.789702 2.521309 1.480570 2.475986 3.764765 11 C 4.297821 3.788815 2.493769 1.503938 2.542482 12 H 3.411492 3.897852 3.421507 2.161267 1.089365 13 H 2.159157 3.410298 3.886092 3.405566 2.157964 14 H 4.865107 4.205724 2.867369 2.183227 3.285759 15 O 4.882217 4.187378 2.900224 2.393707 3.489204 16 O 6.108766 4.954217 3.852209 4.255975 5.570102 17 S 4.769697 3.735398 2.644752 3.002171 4.235791 18 H 4.478999 3.267779 2.164700 2.852619 4.186529 19 H 4.867280 4.618118 3.444747 2.196708 2.702049 6 7 8 9 10 6 C 0.000000 7 H 4.851570 0.000000 8 H 2.159381 4.763756 0.000000 9 H 3.411066 2.457683 2.483951 0.000000 10 C 4.273526 1.102979 4.671643 2.754757 0.000000 11 C 3.814325 3.895858 5.386561 4.655372 2.796477 12 H 2.159600 5.556572 4.308690 4.985958 4.634912 13 H 1.088817 5.921865 2.485001 4.307753 5.361482 14 H 4.499501 3.909895 5.940458 4.960924 2.842422 15 O 4.601867 3.694203 5.924087 4.887992 2.716196 16 O 6.368657 2.968765 7.001411 5.131326 2.648714 17 S 4.974710 2.444422 5.684508 4.085981 1.845913 18 H 4.845766 1.749387 5.383846 3.503911 1.106588 19 H 4.088087 4.986797 5.937465 5.569837 3.892837 11 12 13 14 15 11 C 0.000000 12 H 2.771452 0.000000 13 H 4.694490 2.484216 0.000000 14 H 1.106623 3.522887 5.403611 0.000000 15 O 1.432287 3.791887 5.509751 2.079548 0.000000 16 O 3.663100 6.151430 7.400162 3.695376 2.587029 17 S 2.717864 4.875626 5.987261 3.098467 1.703204 18 H 2.837589 4.946810 5.920603 2.446314 2.994565 19 H 1.108696 2.477234 4.779944 1.803294 1.993797 16 17 18 19 16 O 0.000000 17 S 1.457915 0.000000 18 H 2.835042 2.470258 0.000000 19 H 4.480668 3.582870 3.926716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699844 0.7233420 0.5948522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7380892353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -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) = -0.752823636219E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=7.95D-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 -0.000871528 0.000154806 0.000972659 2 6 -0.000580768 -0.000017479 -0.000189457 3 6 -0.000138428 -0.000275574 -0.000960955 4 6 -0.000005234 -0.000215301 -0.000772253 5 6 -0.000179153 -0.000040711 -0.000029916 6 6 -0.000667919 0.000225798 0.000979634 7 1 -0.000025754 -0.000030292 -0.000164653 8 1 -0.000084636 0.000042722 0.000164369 9 1 -0.000059859 -0.000002927 -0.000027500 10 6 -0.000126601 -0.000576890 -0.001144047 11 6 -0.000018735 -0.000220730 -0.000575616 12 1 0.000001375 -0.000002033 -0.000004354 13 1 -0.000053266 0.000030801 0.000160706 14 1 -0.000033488 -0.000015832 -0.000042436 15 8 0.000429204 -0.000106992 -0.000183075 16 8 0.000426978 0.001001959 0.001826223 17 16 0.002031569 0.000194114 0.000135802 18 1 -0.000044964 -0.000125205 -0.000089853 19 1 0.000001207 -0.000020233 -0.000055277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031569 RMS 0.000535722 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 = 0.009658245 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 7.52892 # 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 -2.875442 -1.105092 -0.306664 2 6 0 -1.631690 -1.559656 0.138920 3 6 0 -0.622812 -0.636220 0.441930 4 6 0 -0.873598 0.747528 0.319220 5 6 0 -2.127139 1.193245 -0.108894 6 6 0 -3.123274 0.265995 -0.430837 7 1 0 0.903206 -2.152851 0.781996 8 1 0 -3.654433 -1.822951 -0.561514 9 1 0 -1.445249 -2.626955 0.239735 10 6 0 0.751387 -1.060302 0.794328 11 6 0 0.274857 1.688274 0.559399 12 1 0 -2.324321 2.259944 -0.208982 13 1 0 -4.093022 0.613056 -0.783866 14 1 0 0.628802 1.666982 1.607781 15 8 0 1.357786 1.346185 -0.312757 16 8 0 3.202525 -0.433838 0.011201 17 16 0 1.837332 -0.279129 -0.477095 18 1 0 1.046009 -0.747588 1.814350 19 1 0 0.055987 2.737086 0.273992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419623 1.400852 0.000000 4 C 2.798448 2.435223 1.411634 0.000000 5 C 2.425165 2.808086 2.431738 1.397609 0.000000 6 C 1.398829 2.425376 2.797861 2.419814 1.398472 7 H 4.069541 2.681628 2.178198 3.432695 4.601417 8 H 1.089539 2.156715 3.406752 3.887943 3.411001 9 H 2.158719 1.088141 2.163402 3.423483 3.896209 10 C 3.790524 2.521501 1.480693 2.476803 3.765660 11 C 4.298528 3.789561 2.494570 1.503874 2.541900 12 H 3.411267 3.897450 3.421489 2.161248 1.089378 13 H 2.159226 3.410332 3.886595 3.405814 2.157985 14 H 4.860989 4.204589 2.868882 2.182427 3.281251 15 O 4.891729 4.193434 2.902111 2.395174 3.494231 16 O 6.123178 4.965221 3.854826 4.255030 5.573790 17 S 4.787640 3.748778 2.650364 3.006208 4.245054 18 H 4.472615 3.261379 2.163539 2.855815 4.187430 19 H 4.867522 4.618278 3.445020 2.196477 2.701127 6 7 8 9 10 6 C 0.000000 7 H 4.851219 0.000000 8 H 2.159376 4.762975 0.000000 9 H 3.410953 2.456433 2.483730 0.000000 10 C 4.274703 1.103116 4.672385 2.754483 0.000000 11 C 3.814543 3.898540 5.387436 4.656410 2.799455 12 H 2.159485 5.556233 4.308539 4.985568 4.635800 13 H 1.088802 5.921525 2.485142 4.307683 5.362752 14 H 4.494085 3.917696 5.935619 4.960960 2.848651 15 O 4.610927 3.694371 5.935287 4.893678 2.717450 16 O 6.379725 2.972541 7.019651 5.144297 2.648363 17 S 4.990683 2.443100 5.705260 4.098959 1.845542 18 H 4.842637 1.749546 5.375434 3.495397 1.106815 19 H 4.087881 4.988720 5.937948 5.570261 3.895444 11 12 13 14 15 11 C 0.000000 12 H 2.770007 0.000000 13 H 4.694552 2.484156 0.000000 14 H 1.106722 3.517551 5.396883 0.000000 15 O 1.431928 3.795212 5.520029 2.079133 0.000000 16 O 3.657201 6.152314 7.413037 3.685995 2.583891 17 S 2.717779 4.882431 6.004931 3.097515 1.702532 18 H 2.846577 4.949570 5.917070 2.459040 3.000945 19 H 1.108768 2.475237 4.779628 1.803394 1.993379 16 17 18 19 16 O 0.000000 17 S 1.458122 0.000000 18 H 2.828488 2.469082 0.000000 19 H 4.474876 3.582579 3.936470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797092 0.7208497 0.5926461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6524465430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000091 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) = -0.755617875190E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.17D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-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 -0.000763240 0.000144156 0.000868896 2 6 -0.000516008 -0.000005696 -0.000184968 3 6 -0.000126373 -0.000237005 -0.000874565 4 6 -0.000027187 -0.000184079 -0.000658426 5 6 -0.000185392 -0.000028547 0.000042009 6 6 -0.000601493 0.000209241 0.000911140 7 1 -0.000023318 -0.000022252 -0.000159072 8 1 -0.000072683 0.000038431 0.000145010 9 1 -0.000052727 -0.000001679 -0.000027667 10 6 -0.000104016 -0.000520623 -0.001096278 11 6 -0.000017236 -0.000202410 -0.000532573 12 1 -0.000002139 -0.000000835 0.000005452 13 1 -0.000046800 0.000027707 0.000147131 14 1 -0.000022541 -0.000016382 -0.000040048 15 8 0.000278682 -0.000126553 -0.000332785 16 8 0.000344690 0.000823472 0.001805814 17 16 0.001976409 0.000239297 0.000119722 18 1 -0.000039280 -0.000118769 -0.000090314 19 1 0.000000653 -0.000017474 -0.000048477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976409 RMS 0.000502564 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 = 0.010190612 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.79804 # 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 -2.884555 -1.103220 -0.296710 2 6 0 -1.637340 -1.560034 0.136751 3 6 0 -0.623982 -0.638703 0.431723 4 6 0 -0.873651 0.745385 0.311850 5 6 0 -2.129298 1.193358 -0.107946 6 6 0 -3.130491 0.268284 -0.420065 7 1 0 0.900070 -2.159144 0.759514 8 1 0 -3.667704 -1.819601 -0.542769 9 1 0 -1.452136 -2.627728 0.235725 10 6 0 0.749987 -1.066355 0.781082 11 6 0 0.274676 1.685917 0.553062 12 1 0 -2.324814 2.260419 -0.207545 13 1 0 -4.102687 0.617261 -0.764318 14 1 0 0.626246 1.664620 1.602322 15 8 0 1.359773 1.344950 -0.316392 16 8 0 3.206045 -0.426900 0.027953 17 16 0 1.845966 -0.277933 -0.476777 18 1 0 1.041524 -0.763440 1.805189 19 1 0 0.055935 2.734728 0.267340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420037 1.400983 0.000000 4 C 2.798468 2.434921 1.411525 0.000000 5 C 2.424936 2.807680 2.431803 1.397697 0.000000 6 C 1.398829 2.425343 2.798349 2.420052 1.398417 7 H 4.068657 2.680526 2.177596 3.432606 4.600960 8 H 1.089527 2.156733 3.407110 3.887964 3.410819 9 H 2.158573 1.088149 2.163441 3.423205 3.895813 10 C 3.791159 2.521549 1.480786 2.477656 3.766557 11 C 4.299086 3.790161 2.495229 1.503808 2.541385 12 H 3.411060 3.897053 3.421462 2.161244 1.089388 13 H 2.159295 3.410348 3.887074 3.406057 2.158003 14 H 4.857261 4.203584 2.870308 2.181743 3.277214 15 O 4.899821 4.198447 2.903419 2.396320 3.498578 16 O 6.136629 4.975360 3.857071 4.254265 5.577597 17 S 4.805346 3.762130 2.656346 3.010885 4.254816 18 H 4.466265 3.254929 2.162378 2.859110 4.188467 19 H 4.867698 4.618356 3.445192 2.196269 2.700352 6 7 8 9 10 6 C 0.000000 7 H 4.850695 0.000000 8 H 2.159379 4.761910 0.000000 9 H 3.410839 2.454954 2.483518 0.000000 10 C 4.275760 1.103258 4.672895 2.754023 0.000000 11 C 3.814686 3.901056 5.388123 4.657265 2.802305 12 H 2.159372 5.555864 4.308398 4.985182 4.636724 13 H 1.088788 5.920985 2.485275 4.307605 5.363885 14 H 4.489196 3.925108 5.931207 4.960999 2.854465 15 O 4.618705 3.694263 5.944843 4.898350 2.718580 16 O 6.390281 2.975461 7.036602 5.156109 2.647325 17 S 5.006665 2.441739 5.725526 4.111772 1.845261 18 H 4.839620 1.749696 5.367049 3.486707 1.107044 19 H 4.087687 4.990470 5.938323 5.570567 3.897932 11 12 13 14 15 11 C 0.000000 12 H 2.768741 0.000000 13 H 4.694553 2.484109 0.000000 14 H 1.106798 3.512742 5.390803 0.000000 15 O 1.431658 3.798173 5.528891 2.078874 0.000000 16 O 3.651391 6.153662 7.425330 3.675385 2.582004 17 S 2.717761 4.889901 6.022501 3.095784 1.701721 18 H 2.855735 4.952480 5.913680 2.471656 3.007939 19 H 1.108824 2.473550 4.779343 1.803487 1.993043 16 17 18 19 16 O 0.000000 17 S 1.458341 0.000000 18 H 2.820811 2.467835 0.000000 19 H 4.469496 3.582464 3.946333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890976 0.7184447 0.5905302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5713095683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000107 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) = -0.758219426373E-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=1.26D-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=2.65D-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 -0.000666667 0.000135572 0.000772255 2 6 -0.000456269 0.000002434 -0.000189609 3 6 -0.000113183 -0.000204963 -0.000797585 4 6 -0.000038751 -0.000158216 -0.000562225 5 6 -0.000182536 -0.000017453 0.000104226 6 6 -0.000540592 0.000195797 0.000854624 7 1 -0.000021453 -0.000015878 -0.000151917 8 1 -0.000062682 0.000034401 0.000127156 9 1 -0.000046285 -0.000000752 -0.000029126 10 6 -0.000086250 -0.000475010 -0.001040238 11 6 -0.000009241 -0.000185524 -0.000499042 12 1 -0.000004258 0.000000160 0.000013977 13 1 -0.000040870 0.000025093 0.000136345 14 1 -0.000013182 -0.000016147 -0.000038521 15 8 0.000165922 -0.000146830 -0.000452210 16 8 0.000260500 0.000708731 0.001771250 17 16 0.001889739 0.000246296 0.000113404 18 1 -0.000034662 -0.000112396 -0.000089338 19 1 0.000000720 -0.000015315 -0.000043425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889739 RMS 0.000472801 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 = 0.010790633 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.06720 # 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 -2.893104 -1.101329 -0.287282 2 6 0 -1.642642 -1.560321 0.134329 3 6 0 -0.625095 -0.641010 0.421754 4 6 0 -0.873810 0.743408 0.305134 5 6 0 -2.131582 1.193575 -0.106199 6 6 0 -3.137414 0.270603 -0.409224 7 1 0 0.897017 -2.165220 0.736645 8 1 0 -3.680048 -1.816274 -0.525215 9 1 0 -1.458519 -2.628406 0.231164 10 6 0 0.748685 -1.072273 0.767696 11 6 0 0.274634 1.683605 0.546683 12 1 0 -2.325665 2.260999 -0.204797 13 1 0 -4.111940 0.621437 -0.744849 14 1 0 0.624827 1.662149 1.596458 15 8 0 1.360898 1.343449 -0.321306 16 8 0 3.209075 -0.420388 0.045493 17 16 0 1.854703 -0.276687 -0.476471 18 1 0 1.037382 -0.779407 1.795772 19 1 0 0.055961 2.732462 0.260909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420432 1.401124 0.000000 4 C 2.798492 2.434634 1.411408 0.000000 5 C 2.424725 2.807287 2.431860 1.397797 0.000000 6 C 1.398840 2.425299 2.798806 2.420280 1.398356 7 H 4.067592 2.679282 2.176969 3.432513 4.600468 8 H 1.089514 2.156742 3.407453 3.887985 3.410648 9 H 2.158422 1.088156 2.163484 3.422935 3.895429 10 C 3.791629 2.521466 1.480856 2.478538 3.767453 11 C 4.299525 3.790652 2.495788 1.503742 2.540917 12 H 3.410871 3.896667 3.421427 2.161249 1.089396 13 H 2.159364 3.410345 3.887522 3.406293 2.158016 14 H 4.853980 4.202802 2.871720 2.181173 3.273590 15 O 4.906591 4.202468 2.904202 2.397165 3.502307 16 O 6.149065 4.984625 3.858899 4.253444 5.581264 17 S 4.822602 3.775210 2.662506 3.016005 4.264885 18 H 4.459985 3.248499 2.161228 2.862450 4.189569 19 H 4.867797 4.618361 3.445290 2.196080 2.699683 6 7 8 9 10 6 C 0.000000 7 H 4.850039 0.000000 8 H 2.159389 4.760628 0.000000 9 H 3.410724 2.453284 2.483316 0.000000 10 C 4.276707 1.103404 4.673204 2.753393 0.000000 11 C 3.814762 3.903447 5.388658 4.657984 2.805073 12 H 2.159260 5.555484 4.308269 4.984806 4.637680 13 H 1.088774 5.920298 2.485399 4.307519 5.364898 14 H 4.484821 3.932190 5.927299 4.961172 2.859939 15 O 4.625316 3.693942 5.952863 4.902038 2.719640 16 O 6.400168 2.977875 7.052249 5.166842 2.645760 17 S 5.022477 2.440363 5.745100 4.124169 1.845043 18 H 4.836678 1.749837 5.358752 3.477977 1.107275 19 H 4.087478 4.992092 5.938582 5.570767 3.900347 11 12 13 14 15 11 C 0.000000 12 H 2.767610 0.000000 13 H 4.694496 2.484069 0.000000 14 H 1.106853 3.508354 5.385329 0.000000 15 O 1.431461 3.800819 5.536484 2.078748 0.000000 16 O 3.645397 6.155146 7.436888 3.663440 2.580973 17 S 2.717757 4.897870 6.039825 3.093334 1.700812 18 H 2.865037 4.955445 5.910384 2.484174 3.015494 19 H 1.108866 2.472105 4.779056 1.803571 1.992785 16 17 18 19 16 O 0.000000 17 S 1.458568 0.000000 18 H 2.812226 2.466542 0.000000 19 H 4.464190 3.582482 3.956287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981384 0.7161555 0.5885271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4962517789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760653069800E-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=9.30D-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 -0.000581822 0.000129072 0.000683461 2 6 -0.000402975 0.000008231 -0.000198906 3 6 -0.000100106 -0.000178326 -0.000728837 4 6 -0.000044026 -0.000136877 -0.000480255 5 6 -0.000174158 -0.000007482 0.000157061 6 6 -0.000485462 0.000184907 0.000806020 7 1 -0.000019969 -0.000010863 -0.000143868 8 1 -0.000054327 0.000030777 0.000110945 9 1 -0.000040694 0.000000029 -0.000031193 10 6 -0.000072046 -0.000437154 -0.000979859 11 6 0.000001703 -0.000170723 -0.000471749 12 1 -0.000005370 0.000000929 0.000021275 13 1 -0.000035424 0.000022876 0.000127437 14 1 -0.000005301 -0.000015485 -0.000037614 15 8 0.000079793 -0.000167938 -0.000545936 16 8 0.000181317 0.000638040 0.001723838 17 16 0.001788651 0.000229791 0.000115100 18 1 -0.000030937 -0.000106143 -0.000087315 19 1 0.000001154 -0.000013661 -0.000039605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788651 RMS 0.000445695 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 = 0.011439713 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.33637 # 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 -2.901096 -1.099409 -0.278420 2 6 0 -1.647591 -1.560528 0.131599 3 6 0 -0.626138 -0.643168 0.412035 4 6 0 -0.874023 0.741576 0.299040 5 6 0 -2.133926 1.193898 -0.103680 6 6 0 -3.144026 0.272968 -0.398307 7 1 0 0.894019 -2.171101 0.713623 8 1 0 -3.691500 -1.812954 -0.508910 9 1 0 -1.464412 -2.629004 0.225959 10 6 0 0.747467 -1.078084 0.754300 11 6 0 0.274767 1.681336 0.540240 12 1 0 -2.326773 2.261689 -0.200779 13 1 0 -4.120780 0.625617 -0.725403 14 1 0 0.624499 1.659636 1.590204 15 8 0 1.361280 1.341653 -0.327395 16 8 0 3.211586 -0.414037 0.063662 17 16 0 1.863435 -0.275488 -0.476146 18 1 0 1.033525 -0.795417 1.786211 19 1 0 0.056109 2.730267 0.254608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420809 1.401270 0.000000 4 C 2.798519 2.434363 1.411286 0.000000 5 C 2.424528 2.806909 2.431912 1.397904 0.000000 6 C 1.398859 2.425247 2.799235 2.420496 1.398291 7 H 4.066395 2.677934 2.176330 3.432425 4.599963 8 H 1.089501 2.156742 3.407783 3.888005 3.410485 9 H 2.158268 1.088164 2.163532 3.422675 3.895060 10 C 3.791962 2.521272 1.480908 2.479446 3.768349 11 C 4.299866 3.791059 2.496275 1.503677 2.540479 12 H 3.410697 3.896294 3.421388 2.161260 1.089402 13 H 2.159430 3.410329 3.887943 3.406517 2.158024 14 H 4.851175 4.202305 2.873165 2.180712 3.270331 15 O 4.912131 4.205547 2.904497 2.397726 3.505474 16 O 6.160489 4.993060 3.860309 4.252416 5.584618 17 S 4.839287 3.787873 2.668713 3.021425 4.275129 18 H 4.453802 3.242147 2.160098 2.865792 4.190681 19 H 4.867812 4.618294 3.445331 2.195908 2.699084 6 7 8 9 10 6 C 0.000000 7 H 4.849296 0.000000 8 H 2.159405 4.759185 0.000000 9 H 3.410609 2.451466 2.483122 0.000000 10 C 4.277565 1.103549 4.673347 2.752618 0.000000 11 C 3.814776 3.905741 5.389068 4.658600 2.807787 12 H 2.159151 5.555111 4.308148 4.984441 4.638665 13 H 1.088761 5.919513 2.485514 4.307428 5.365813 14 H 4.480938 3.938982 5.923935 4.961567 2.865129 15 O 4.630864 3.693439 5.959453 4.904778 2.720653 16 O 6.409305 2.980074 7.066640 5.176618 2.643826 17 S 5.038009 2.438989 5.763869 4.136007 1.844869 18 H 4.833787 1.749975 5.350591 3.469310 1.107506 19 H 4.087234 4.993616 5.938720 5.570870 3.902718 11 12 13 14 15 11 C 0.000000 12 H 2.766573 0.000000 13 H 4.694382 2.484034 0.000000 14 H 1.106891 3.504296 5.380418 0.000000 15 O 1.431322 3.803187 5.542932 2.078736 0.000000 16 O 3.639041 6.156529 7.447623 3.650132 2.580505 17 S 2.717732 4.906214 6.056810 3.090221 1.699833 18 H 2.874451 4.958390 5.907148 2.496599 3.023545 19 H 1.108897 2.470843 4.778742 1.803645 1.992598 16 17 18 19 16 O 0.000000 17 S 1.458800 0.000000 18 H 2.802958 2.465225 0.000000 19 H 4.458715 3.582596 3.966308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068338 0.7139949 0.5866483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4280564839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 -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) = -0.762938150688E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 -0.000507965 0.000124192 0.000602916 2 6 -0.000356371 0.000012496 -0.000209710 3 6 -0.000087764 -0.000156044 -0.000667306 4 6 -0.000045454 -0.000119286 -0.000410113 5 6 -0.000162605 0.000001258 0.000201018 6 6 -0.000435821 0.000175792 0.000762752 7 1 -0.000018734 -0.000006920 -0.000135463 8 1 -0.000047337 0.000027601 0.000096413 9 1 -0.000035940 0.000000751 -0.000033394 10 6 -0.000060490 -0.000405071 -0.000918322 11 6 0.000013555 -0.000158037 -0.000448594 12 1 -0.000005763 0.000001450 0.000027398 13 1 -0.000030458 0.000020955 0.000119791 14 1 0.000001231 -0.000014610 -0.000037135 15 8 0.000013271 -0.000188983 -0.000617634 16 8 0.000109825 0.000596230 0.001666457 17 16 0.001682958 0.000200716 0.000122178 18 1 -0.000027925 -0.000100084 -0.000084609 19 1 0.000001786 -0.000012405 -0.000036644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682958 RMS 0.000420889 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 = 0.012118919 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.60555 # 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 -2.908553 -1.097454 -0.270139 2 6 0 -1.652199 -1.560662 0.128537 3 6 0 -0.627108 -0.645198 0.402570 4 6 0 -0.874253 0.739869 0.293531 5 6 0 -2.136279 1.194322 -0.100432 6 6 0 -3.150320 0.275386 -0.387319 7 1 0 0.891059 -2.176807 0.690622 8 1 0 -3.702112 -1.809629 -0.493863 9 1 0 -1.469845 -2.629533 0.220069 10 6 0 0.746321 -1.083808 0.740991 11 6 0 0.275093 1.679105 0.533724 12 1 0 -2.328054 2.262489 -0.195557 13 1 0 -4.129207 0.629821 -0.705956 14 1 0 0.625198 1.657128 1.583581 15 8 0 1.361017 1.339541 -0.334544 16 8 0 3.213572 -0.407656 0.082313 17 16 0 1.872093 -0.274401 -0.475773 18 1 0 1.029902 -0.811419 1.776591 19 1 0 0.056404 2.728127 0.248368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421170 1.401420 0.000000 4 C 2.798545 2.434104 1.411163 0.000000 5 C 2.424344 2.806545 2.431963 1.398014 0.000000 6 C 1.398882 2.425190 2.799643 2.420699 1.398223 7 H 4.065109 2.676515 2.175690 3.432347 4.599462 8 H 1.089488 2.156737 3.408100 3.888023 3.410329 9 H 2.158112 1.088171 2.163584 3.422425 3.894704 10 C 3.792186 2.520989 1.480950 2.480378 3.769251 11 C 4.300125 3.791401 2.496709 1.503614 2.540056 12 H 3.410536 3.895933 3.421347 2.161276 1.089406 13 H 2.159493 3.410303 3.888342 3.406731 2.158028 14 H 4.848855 4.202126 2.874677 2.180355 3.267391 15 O 4.916535 4.207742 2.904336 2.398024 3.508130 16 O 6.170936 5.000728 3.861322 4.251086 5.587542 17 S 4.855334 3.800038 2.674879 3.027042 4.285449 18 H 4.447734 3.235909 2.158991 2.869105 4.191767 19 H 4.867739 4.618158 3.445328 2.195753 2.698532 6 7 8 9 10 6 C 0.000000 7 H 4.848500 0.000000 8 H 2.159425 4.757630 0.000000 9 H 3.410494 2.449540 2.482933 0.000000 10 C 4.278353 1.103691 4.673355 2.751730 0.000000 11 C 3.814735 3.907952 5.389375 4.659136 2.810463 12 H 2.159044 5.554758 4.308035 4.984089 4.639677 13 H 1.088748 5.918670 2.485620 4.307333 5.366652 14 H 4.477521 3.945519 5.921131 4.962241 2.870080 15 O 4.635448 3.692767 5.964724 4.906620 2.721626 16 O 6.417650 2.982281 7.079845 5.185567 2.641659 17 S 5.053189 2.437633 5.781783 4.147215 1.844727 18 H 4.830932 1.750112 5.342597 3.460785 1.107737 19 H 4.086944 4.995058 5.938735 5.570884 3.905062 11 12 13 14 15 11 C 0.000000 12 H 2.765603 0.000000 13 H 4.694216 2.484002 0.000000 14 H 1.106913 3.500498 5.376031 0.000000 15 O 1.431232 3.805311 5.548353 2.078821 0.000000 16 O 3.632217 6.157637 7.457488 3.635495 2.580393 17 S 2.717660 4.914830 6.073401 3.086502 1.698809 18 H 2.883949 4.961264 5.903949 2.508937 3.032022 19 H 1.108918 2.469722 4.778385 1.803707 1.992479 16 17 18 19 16 O 0.000000 17 S 1.459035 0.000000 18 H 2.793209 2.463903 0.000000 19 H 4.452911 3.582775 3.976373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151903 0.7119667 0.5848983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3670046067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.765090450282E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-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 -0.000444031 0.000120417 0.000530724 2 6 -0.000316043 0.000015697 -0.000219934 3 6 -0.000076470 -0.000137299 -0.000612130 4 6 -0.000044458 -0.000104761 -0.000350096 5 6 -0.000149339 0.000008637 0.000236629 6 6 -0.000391209 0.000167712 0.000723232 7 1 -0.000017660 -0.000003805 -0.000127102 8 1 -0.000041470 0.000024859 0.000083540 9 1 -0.000031941 0.000001462 -0.000035418 10 6 -0.000050890 -0.000377396 -0.000857980 11 6 0.000025136 -0.000147184 -0.000428286 12 1 -0.000005654 0.000001724 0.000032411 13 1 -0.000025956 0.000019245 0.000113015 14 1 0.000006543 -0.000013640 -0.000036942 15 8 -0.000038042 -0.000208812 -0.000670147 16 8 0.000046415 0.000572287 0.001602098 17 16 0.001578029 0.000166600 0.000132196 18 1 -0.000025457 -0.000094293 -0.000081510 19 1 0.000002498 -0.000011448 -0.000034299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602098 RMS 0.000398115 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 = 0.012811519 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.87475 # 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 -2.915506 -1.095460 -0.262432 2 6 0 -1.656488 -1.560730 0.125142 3 6 0 -0.628001 -0.647121 0.393359 4 6 0 -0.874473 0.738269 0.288564 5 6 0 -2.138600 1.194841 -0.096508 6 6 0 -3.156296 0.277861 -0.376274 7 1 0 0.888125 -2.182352 0.667755 8 1 0 -3.711947 -1.806292 -0.480045 9 1 0 -1.474864 -2.629999 0.213500 10 6 0 0.745238 -1.089461 0.727832 11 6 0 0.275618 1.676907 0.527133 12 1 0 -2.329438 2.263392 -0.189214 13 1 0 -4.137227 0.634059 -0.686507 14 1 0 0.626841 1.654663 1.576619 15 8 0 1.360201 1.337105 -0.342636 16 8 0 3.215038 -0.401119 0.101318 17 16 0 1.880628 -0.273461 -0.475337 18 1 0 1.026472 -0.827375 1.766970 19 1 0 0.056860 2.726024 0.242137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421518 1.401573 0.000000 4 C 2.798567 2.433855 1.411040 0.000000 5 C 2.424168 2.806195 2.432016 1.398126 0.000000 6 C 1.398910 2.425131 2.800036 2.420889 1.398152 7 H 4.063765 2.675051 2.175056 3.432283 4.598978 8 H 1.089475 2.156726 3.408406 3.888034 3.410179 9 H 2.157955 1.088178 2.163639 3.422183 3.894362 10 C 3.792322 2.520638 1.480988 2.481334 3.770159 11 C 4.300314 3.791691 2.497103 1.503550 2.539639 12 H 3.410384 3.895585 3.421309 2.161295 1.089410 13 H 2.159555 3.410270 3.888727 3.406933 2.158028 14 H 4.847010 4.202276 2.876272 2.180094 3.264729 15 O 4.919906 4.209118 2.903754 2.398079 3.510331 16 O 6.180452 5.007696 3.861962 4.249395 5.589961 17 S 4.870720 3.811670 2.680947 3.032775 4.295768 18 H 4.441794 3.229811 2.157911 2.872371 4.192802 19 H 4.867575 4.617955 3.445288 2.195611 2.698008 6 7 8 9 10 6 C 0.000000 7 H 4.847679 0.000000 8 H 2.159446 4.755999 0.000000 9 H 3.410381 2.447540 2.482748 0.000000 10 C 4.279088 1.103828 4.673255 2.750754 0.000000 11 C 3.814644 3.910092 5.389597 4.659613 2.813115 12 H 2.158940 5.554435 4.307928 4.983748 4.640714 13 H 1.088736 5.917800 2.485720 4.307234 5.367434 14 H 4.474540 3.951833 5.918882 4.963224 2.874834 15 O 4.639168 3.691927 5.968794 4.907626 2.722555 16 O 6.425185 2.984655 7.091940 5.193810 2.639364 17 S 5.067976 2.436306 5.798835 4.157776 1.844609 18 H 4.828105 1.750251 5.334789 3.452449 1.107966 19 H 4.086601 4.996429 5.938631 5.570815 3.907389 11 12 13 14 15 11 C 0.000000 12 H 2.764676 0.000000 13 H 4.694002 2.483974 0.000000 14 H 1.106921 3.496899 5.372125 0.000000 15 O 1.431183 3.807227 5.552858 2.078991 0.000000 16 O 3.624872 6.158347 7.466462 3.619601 2.580492 17 S 2.717524 4.923631 6.089562 3.082234 1.697756 18 H 2.893511 4.964033 5.900773 2.521200 3.040853 19 H 1.108930 2.468706 4.777977 1.803756 1.992424 16 17 18 19 16 O 0.000000 17 S 1.459272 0.000000 18 H 2.783148 2.462589 0.000000 19 H 4.446677 3.582989 3.986466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232142 0.7100696 0.5832770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3130608294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 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) = -0.767122961166E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388887 0.000117308 0.000466779 2 6 -0.000281300 0.000018111 -0.000228298 3 6 -0.000066314 -0.000121482 -0.000562664 4 6 -0.000041895 -0.000092700 -0.000298941 5 6 -0.000135269 0.000014567 0.000264474 6 6 -0.000351129 0.000160088 0.000686467 7 1 -0.000016692 -0.000001307 -0.000119042 8 1 -0.000036521 0.000022518 0.000072265 9 1 -0.000028598 0.000002178 -0.000037071 10 6 -0.000042815 -0.000353182 -0.000800306 11 6 0.000035733 -0.000137784 -0.000410013 12 1 -0.000005201 0.000001771 0.000036370 13 1 -0.000021887 0.000017677 0.000106858 14 1 0.000010752 -0.000012628 -0.000036913 15 8 -0.000076980 -0.000226394 -0.000705777 16 8 -0.000009255 0.000558506 0.001533310 17 16 0.001476454 0.000132307 0.000143169 18 1 -0.000023404 -0.000088836 -0.000078249 19 1 0.000003208 -0.000010716 -0.000032416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533310 RMS 0.000377082 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 = 0.013512111 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.14395 # 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 -2.921992 -1.093428 -0.255275 2 6 0 -1.660484 -1.560738 0.121430 3 6 0 -0.628819 -0.648951 0.384395 4 6 0 -0.874663 0.736760 0.284093 5 6 0 -2.140859 1.195444 -0.091971 6 6 0 -3.161960 0.280387 -0.365188 7 1 0 0.885212 -2.187750 0.645089 8 1 0 -3.721072 -1.802940 -0.467394 9 1 0 -1.479516 -2.630408 0.206287 10 6 0 0.744212 -1.095057 0.714861 11 6 0 0.276337 1.674738 0.520465 12 1 0 -2.330867 2.264387 -0.181850 13 1 0 -4.144847 0.638331 -0.667064 14 1 0 0.629335 1.652270 1.569348 15 8 0 1.358915 1.334350 -0.351546 16 8 0 3.215991 -0.394349 0.120569 17 16 0 1.889012 -0.272682 -0.474826 18 1 0 1.023204 -0.843268 1.757386 19 1 0 0.057481 2.723947 0.235870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421854 1.401726 0.000000 4 C 2.798582 2.433612 1.410920 0.000000 5 C 2.423999 2.805858 2.432074 1.398238 0.000000 6 C 1.398940 2.425071 2.800419 2.421068 1.398078 7 H 4.062389 2.673561 2.174432 3.432235 4.598518 8 H 1.089463 2.156710 3.408704 3.888040 3.410032 9 H 2.157797 1.088185 2.163696 3.421947 3.894031 10 C 3.792390 2.520235 1.481025 2.482311 3.771076 11 C 4.300445 3.791939 2.497469 1.503488 2.539221 12 H 3.410240 3.895249 3.421277 2.161314 1.089413 13 H 2.159614 3.410233 3.889102 3.407124 2.158025 14 H 4.845620 4.202755 2.877965 2.179919 3.262307 15 O 4.922351 4.209751 2.902788 2.397920 3.512135 16 O 6.189088 5.014027 3.862252 4.247304 5.591821 17 S 4.885447 3.822765 2.686878 3.038557 4.306023 18 H 4.435984 3.223863 2.156860 2.875583 4.193776 19 H 4.867323 4.617686 3.445216 2.195480 2.697499 6 7 8 9 10 6 C 0.000000 7 H 4.846851 0.000000 8 H 2.159469 4.754319 0.000000 9 H 3.410269 2.445492 2.482564 0.000000 10 C 4.279782 1.103960 4.673070 2.749712 0.000000 11 C 3.814509 3.912170 5.389748 4.660044 2.815752 12 H 2.158838 5.554144 4.307824 4.983419 4.641774 13 H 1.088724 5.916923 2.485812 4.307133 5.368170 14 H 4.471958 3.957964 5.917164 4.964526 2.879436 15 O 4.642126 3.690917 5.971790 4.907869 2.723436 16 O 6.431911 2.987296 7.103004 5.201451 2.637018 17 S 5.082344 2.435017 5.815048 4.167705 1.844511 18 H 4.825299 1.750394 5.327172 3.444326 1.108194 19 H 4.086203 4.997736 5.938413 5.570669 3.909709 11 12 13 14 15 11 C 0.000000 12 H 2.763774 0.000000 13 H 4.693744 2.483950 0.000000 14 H 1.106918 3.493448 5.368652 0.000000 15 O 1.431168 3.808971 5.556563 2.079229 0.000000 16 O 3.616987 6.158568 7.474538 3.602554 2.580702 17 S 2.717309 4.932539 6.105273 3.077479 1.696689 18 H 2.903125 4.966683 5.897613 2.533416 3.049970 19 H 1.108933 2.467771 4.777514 1.803794 1.992427 16 17 18 19 16 O 0.000000 17 S 1.459510 0.000000 18 H 2.772907 2.461293 0.000000 19 H 4.439960 3.583208 3.996580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309115 0.7082993 0.5817812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659757608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000165 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) = -0.769046192577E-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 -0.000341402 0.000114487 0.000410785 2 6 -0.000251453 0.000019922 -0.000234133 3 6 -0.000057284 -0.000108097 -0.000518269 4 6 -0.000038333 -0.000082647 -0.000255663 5 6 -0.000120999 0.000019028 0.000285134 6 6 -0.000315085 0.000152576 0.000651819 7 1 -0.000015797 0.000000754 -0.000111436 8 1 -0.000032314 0.000020533 0.000062499 9 1 -0.000025803 0.000002891 -0.000038255 10 6 -0.000035914 -0.000331738 -0.000746178 11 6 0.000044944 -0.000129467 -0.000393242 12 1 -0.000004516 0.000001617 0.000039337 13 1 -0.000018215 0.000016205 0.000101166 14 1 0.000013967 -0.000011597 -0.000036944 15 8 -0.000105522 -0.000240987 -0.000726503 16 8 -0.000058237 0.000549728 0.001461738 17 16 0.001379781 0.000100678 0.000154044 18 1 -0.000021677 -0.000083744 -0.000075006 19 1 0.000003860 -0.000010145 -0.000030893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461738 RMS 0.000357495 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 = 0.014234532 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.41316 # 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 -2.928052 -1.091360 -0.248629 2 6 0 -1.664216 -1.560691 0.117428 3 6 0 -0.629564 -0.650705 0.375665 4 6 0 -0.874807 0.735325 0.280064 5 6 0 -2.143032 1.196118 -0.086890 6 6 0 -3.167320 0.282960 -0.354073 7 1 0 0.882317 -2.193014 0.622648 8 1 0 -3.729559 -1.799572 -0.455820 9 1 0 -1.483850 -2.630765 0.198489 10 6 0 0.743238 -1.100608 0.702089 11 6 0 0.277241 1.672596 0.513720 12 1 0 -2.332293 2.265458 -0.173575 13 1 0 -4.152079 0.642635 -0.647634 14 1 0 0.632573 1.649976 1.561799 15 8 0 1.357242 1.331292 -0.361147 16 8 0 3.216442 -0.387305 0.139977 17 16 0 1.897226 -0.272066 -0.474236 18 1 0 1.020070 -0.859095 1.747856 19 1 0 0.058262 2.721886 0.229528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422183 1.401880 0.000000 4 C 2.798591 2.433374 1.410803 0.000000 5 C 2.423834 2.805531 2.432138 1.398349 0.000000 6 C 1.398972 2.425012 2.800795 2.421235 1.398002 7 H 4.060995 2.672062 2.173822 3.432204 4.598086 8 H 1.089452 2.156691 3.408993 3.888038 3.409888 9 H 2.157638 1.088191 2.163754 3.421718 3.893712 10 C 3.792403 2.519790 1.481064 2.483310 3.772001 11 C 4.300528 3.792157 2.497816 1.503425 2.538796 12 H 3.410101 3.894924 3.421252 2.161334 1.089415 13 H 2.159672 3.410194 3.889470 3.407305 2.158019 14 H 4.844649 4.203550 2.879763 2.179822 3.260083 15 O 4.923988 4.209728 2.901483 2.397576 3.513603 16 O 6.196896 5.019778 3.862213 4.244790 5.593090 17 S 4.899536 3.833340 2.692651 3.044335 4.316166 18 H 4.430301 3.218062 2.155835 2.878740 4.194687 19 H 4.866986 4.617355 3.445117 2.195358 2.696996 6 7 8 9 10 6 C 0.000000 7 H 4.846028 0.000000 8 H 2.159491 4.752609 0.000000 9 H 3.410159 2.443416 2.482380 0.000000 10 C 4.280444 1.104085 4.672817 2.748621 0.000000 11 C 3.814336 3.914195 5.389843 4.660443 2.818386 12 H 2.158738 5.553888 4.307724 4.983100 4.642853 13 H 1.088712 5.916051 2.485898 4.307030 5.368871 14 H 4.469730 3.963956 5.915941 4.966146 2.883931 15 O 4.644428 3.689734 5.973845 4.907432 2.724263 16 O 6.437838 2.990267 7.113115 5.208578 2.634674 17 S 5.096285 2.433771 5.830466 4.177044 1.844427 18 H 4.822512 1.750545 5.319742 3.436418 1.108419 19 H 4.085748 4.998985 5.938087 5.570453 3.912029 11 12 13 14 15 11 C 0.000000 12 H 2.762885 0.000000 13 H 4.693447 2.483930 0.000000 14 H 1.106906 3.490097 5.365559 0.000000 15 O 1.431182 3.810581 5.559581 2.079525 0.000000 16 O 3.608570 6.158241 7.481725 3.584476 2.580954 17 S 2.717005 4.941484 6.120526 3.072300 1.695620 18 H 2.912790 4.969212 5.894462 2.545625 3.059309 19 H 1.108930 2.466896 4.776994 1.803821 1.992485 16 17 18 19 16 O 0.000000 17 S 1.459749 0.000000 18 H 2.762591 2.460020 0.000000 19 H 4.432740 3.583409 4.006721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382881 0.7066496 0.5804055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2253620722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.770868363073E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300490 0.000111637 0.000362261 2 6 -0.000225868 0.000021271 -0.000237172 3 6 -0.000049327 -0.000096698 -0.000478371 4 6 -0.000034181 -0.000074287 -0.000219376 5 6 -0.000106953 0.000022063 0.000299162 6 6 -0.000282601 0.000145020 0.000618871 7 1 -0.000014956 0.000002526 -0.000104349 8 1 -0.000028703 0.000018855 0.000054139 9 1 -0.000023463 0.000003584 -0.000038937 10 6 -0.000029932 -0.000312522 -0.000695943 11 6 0.000052557 -0.000121905 -0.000377594 12 1 -0.000003687 0.000001297 0.000041395 13 1 -0.000014903 0.000014804 0.000095833 14 1 0.000016292 -0.000010552 -0.000036932 15 8 -0.000125193 -0.000252090 -0.000734116 16 8 -0.000101082 0.000542552 0.001388629 17 16 0.001288276 0.000073144 0.000164057 18 1 -0.000020205 -0.000079020 -0.000071903 19 1 0.000004418 -0.000009678 -0.000029653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388629 RMS 0.000339032 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014986181 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.68238 # 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 -2.933729 -1.089261 -0.242443 2 6 0 -1.667716 -1.560597 0.113170 3 6 0 -0.630238 -0.652396 0.367149 4 6 0 -0.874893 0.733951 0.276420 5 6 0 -2.145100 1.196847 -0.081334 6 6 0 -3.172390 0.285567 -0.342940 7 1 0 0.879438 -2.198156 0.600425 8 1 0 -3.737482 -1.796189 -0.445213 9 1 0 -1.487916 -2.631072 0.190173 10 6 0 0.742311 -1.106127 0.689512 11 6 0 0.278315 1.670482 0.506896 12 1 0 -2.333677 2.266590 -0.164506 13 1 0 -4.158939 0.646959 -0.628225 14 1 0 0.636447 1.647805 1.553999 15 8 0 1.355262 1.327953 -0.371315 16 8 0 3.216402 -0.379975 0.159472 17 16 0 1.905263 -0.271600 -0.473565 18 1 0 1.017048 -0.874870 1.738381 19 1 0 0.059193 2.719833 0.223074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422504 1.402033 0.000000 4 C 2.798593 2.433140 1.410690 0.000000 5 C 2.423672 2.805214 2.432209 1.398458 0.000000 6 C 1.399004 2.424954 2.801167 2.421393 1.397925 7 H 4.059596 2.670561 2.173227 3.432188 4.597682 8 H 1.089441 2.156670 3.409276 3.888030 3.409744 9 H 2.157478 1.088198 2.163814 3.421493 3.893401 10 C 3.792373 2.519314 1.481108 2.484327 3.772935 11 C 4.300572 3.792352 2.498151 1.503363 2.538362 12 H 3.409966 3.894607 3.421233 2.161353 1.089416 13 H 2.159728 3.410155 3.889836 3.407477 2.158012 14 H 4.844057 4.204640 2.881671 2.179791 3.258017 15 O 4.924934 4.209138 2.899883 2.397080 3.514799 16 O 6.203929 5.025000 3.861863 4.241840 5.593752 17 S 4.913026 3.843430 2.698253 3.050062 4.326155 18 H 4.424733 3.212397 2.154837 2.881853 4.195539 19 H 4.866568 4.616966 3.444996 2.195243 2.696489 6 7 8 9 10 6 C 0.000000 7 H 4.845218 0.000000 8 H 2.159513 4.750884 0.000000 9 H 3.410051 2.441329 2.482196 0.000000 10 C 4.281081 1.104204 4.672508 2.747491 0.000000 11 C 3.814128 3.916180 5.389893 4.660821 2.821029 12 H 2.158640 5.553664 4.307625 4.982790 4.643950 13 H 1.088701 5.915193 2.485979 4.306927 5.369543 14 H 4.467808 3.969857 5.915167 4.968071 2.888371 15 O 4.646182 3.688378 5.975096 4.906404 2.725034 16 O 6.442983 2.993597 7.122346 5.215265 2.632369 17 S 5.109800 2.432569 5.845147 4.185847 1.844354 18 H 4.819741 1.750705 5.312482 3.428708 1.108642 19 H 4.085235 5.000182 5.937660 5.570171 3.914357 11 12 13 14 15 11 C 0.000000 12 H 2.761997 0.000000 13 H 4.693114 2.483912 0.000000 14 H 1.106886 3.486802 5.362790 0.000000 15 O 1.431222 3.812097 5.562029 2.079864 0.000000 16 O 3.599644 6.157325 7.488038 3.565497 2.581200 17 S 2.716606 4.950407 6.135325 3.066761 1.694557 18 H 2.922516 4.971630 5.891317 2.557879 3.068816 19 H 1.108921 2.466064 4.776416 1.803837 1.992593 16 17 18 19 16 O 0.000000 17 S 1.459989 0.000000 18 H 2.752278 2.458774 0.000000 19 H 4.425023 3.583567 4.016906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453509 0.7051132 0.5791427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1907367583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000182 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) = -0.772595621673E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-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 -0.000265211 0.000108612 0.000320603 2 6 -0.000203883 0.000022253 -0.000237378 3 6 -0.000042363 -0.000087007 -0.000442445 4 6 -0.000029791 -0.000067247 -0.000189289 5 6 -0.000093329 0.000023782 0.000307213 6 6 -0.000253301 0.000137274 0.000587267 7 1 -0.000014157 0.000004131 -0.000097787 8 1 -0.000025571 0.000017427 0.000047054 9 1 -0.000021501 0.000004243 -0.000039119 10 6 -0.000024697 -0.000295098 -0.000649580 11 6 0.000058461 -0.000114851 -0.000362735 12 1 -0.000002775 0.000000850 0.000042619 13 1 -0.000011900 0.000013451 0.000090787 14 1 0.000017831 -0.000009497 -0.000036798 15 8 -0.000137237 -0.000259497 -0.000730330 16 8 -0.000138502 0.000534848 0.001314653 17 16 0.001202013 0.000050254 0.000172931 18 1 -0.000018945 -0.000074651 -0.000069031 19 1 0.000004857 -0.000009278 -0.000028634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314653 RMS 0.000321406 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 = 0.015794433 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.95161 # 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 -2.939065 -1.087136 -0.236658 2 6 0 -1.671014 -1.560460 0.108692 3 6 0 -0.630845 -0.654035 0.358824 4 6 0 -0.874912 0.732623 0.273100 5 6 0 -2.147049 1.197619 -0.075372 6 6 0 -3.177186 0.288200 -0.331795 7 1 0 0.876575 -2.203188 0.578387 8 1 0 -3.744913 -1.792792 -0.435450 9 1 0 -1.491758 -2.631332 0.181413 10 6 0 0.741427 -1.111627 0.677111 11 6 0 0.279541 1.668397 0.499989 12 1 0 -2.334986 2.267762 -0.154755 13 1 0 -4.165446 0.651294 -0.608833 14 1 0 0.640846 1.645781 1.545975 15 8 0 1.353049 1.324361 -0.381934 16 8 0 3.215883 -0.372360 0.179001 17 16 0 1.913121 -0.271268 -0.472813 18 1 0 1.014117 -0.890617 1.728953 19 1 0 0.060257 2.717782 0.216471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422820 1.402186 0.000000 4 C 2.798590 2.432908 1.410581 0.000000 5 C 2.423511 2.804904 2.432287 1.398565 0.000000 6 C 1.399036 2.424897 2.801538 2.421544 1.397847 7 H 4.058199 2.669068 2.172648 3.432185 4.597302 8 H 1.089431 2.156647 3.409554 3.888016 3.409602 9 H 2.157319 1.088204 2.163874 3.421272 3.893097 10 C 3.792307 2.518814 1.481157 2.485364 3.773876 11 C 4.300585 3.792532 2.498483 1.503301 2.537914 12 H 3.409833 3.894297 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890199 3.407643 2.158003 14 H 4.843798 4.206003 2.883692 2.179814 3.256067 15 O 4.925309 4.208071 2.898035 2.396463 3.515783 16 O 6.210239 5.029741 3.861217 4.238449 5.593799 17 S 4.925964 3.853075 2.703682 3.055702 4.335962 18 H 4.419264 3.206847 2.153863 2.884935 4.196342 19 H 4.866073 4.616522 3.444857 2.195132 2.695973 6 7 8 9 10 6 C 0.000000 7 H 4.844422 0.000000 8 H 2.159534 4.749152 0.000000 9 H 3.409944 2.439241 2.482010 0.000000 10 C 4.281697 1.104317 4.672154 2.746331 0.000000 11 C 3.813891 3.918133 5.389908 4.661187 2.823694 12 H 2.158544 5.553469 4.307527 4.982486 4.645061 13 H 1.088689 5.914350 2.486055 4.306824 5.370190 14 H 4.466141 3.975721 5.914787 4.970284 2.892808 15 O 4.647491 3.686847 5.975678 4.904875 2.725747 16 O 6.447371 2.997299 7.130769 5.221575 2.630126 17 S 5.122901 2.431412 5.859162 4.194177 1.844288 18 H 4.816982 1.750875 5.305368 3.421167 1.108863 19 H 4.084667 5.001330 5.937138 5.569830 3.916702 11 12 13 14 15 11 C 0.000000 12 H 2.761101 0.000000 13 H 4.692748 2.483896 0.000000 14 H 1.106861 3.483521 5.360284 0.000000 15 O 1.431282 3.813558 5.564017 2.080235 0.000000 16 O 3.590241 6.155794 7.493502 3.545748 2.581407 17 S 2.716106 4.959259 6.149683 3.060926 1.693508 18 H 2.932321 4.973953 5.888175 2.570238 3.078448 19 H 1.108908 2.465262 4.775779 1.803844 1.992743 16 17 18 19 16 O 0.000000 17 S 1.460230 0.000000 18 H 2.742027 2.457555 0.000000 19 H 4.416827 3.583663 4.027157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521069 0.7036820 0.5779849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1615627781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000208 -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) = -0.774232339786E-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=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-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 -0.000234665 0.000105252 0.000285126 2 6 -0.000184988 0.000022933 -0.000234903 3 6 -0.000036285 -0.000078691 -0.000409967 4 6 -0.000025403 -0.000061296 -0.000164619 5 6 -0.000080325 0.000024320 0.000309907 6 6 -0.000226803 0.000129353 0.000556729 7 1 -0.000013392 0.000005667 -0.000091715 8 1 -0.000022826 0.000016199 0.000041108 9 1 -0.000019846 0.000004851 -0.000038828 10 6 -0.000020073 -0.000279083 -0.000606838 11 6 0.000062653 -0.000108120 -0.000348374 12 1 -0.000001827 0.000000314 0.000043090 13 1 -0.000009161 0.000012132 0.000085970 14 1 0.000018687 -0.000008438 -0.000036477 15 8 -0.000142788 -0.000263186 -0.000716796 16 8 -0.000171010 0.000525312 0.001240220 17 16 0.001120749 0.000032000 0.000180580 18 1 -0.000017866 -0.000070604 -0.000066440 19 1 0.000005167 -0.000008915 -0.000027774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240220 RMS 0.000304370 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 = 0.016685013 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.22085 # 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 -2.944103 -1.084989 -0.231213 2 6 0 -1.674139 -1.560286 0.104031 3 6 0 -0.631390 -0.655633 0.350661 4 6 0 -0.874857 0.731331 0.270045 5 6 0 -2.148871 1.198417 -0.069072 6 6 0 -3.181726 0.290848 -0.320638 7 1 0 0.873727 -2.208119 0.556482 8 1 0 -3.751920 -1.789385 -0.426402 9 1 0 -1.495421 -2.631549 0.172283 10 6 0 0.740581 -1.117120 0.664857 11 6 0 0.280899 1.666342 0.492993 12 1 0 -2.336195 2.268960 -0.144433 13 1 0 -4.171621 0.655630 -0.589454 14 1 0 0.645664 1.643921 1.537753 15 8 0 1.350673 1.320547 -0.392895 16 8 0 3.214897 -0.364477 0.198524 17 16 0 1.920806 -0.271050 -0.471982 18 1 0 1.011260 -0.906368 1.719551 19 1 0 0.061438 2.715730 0.209688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423131 1.402337 0.000000 4 C 2.798581 2.432678 1.410476 0.000000 5 C 2.423350 2.804600 2.432370 1.398671 0.000000 6 C 1.399068 2.424843 2.801907 2.421689 1.397768 7 H 4.056810 2.667586 2.172084 3.432194 4.596944 8 H 1.089422 2.156622 3.409828 3.887999 3.409459 9 H 2.157159 1.088210 2.163934 3.421054 3.892799 10 C 3.792211 2.518292 1.481213 2.486420 3.774823 11 C 4.300574 3.792703 2.498819 1.503238 2.537450 12 H 3.409701 3.893993 3.421216 2.161390 1.089418 13 H 2.159837 3.410077 3.890561 3.407803 2.157993 14 H 4.843823 4.207611 2.885827 2.179882 3.254195 15 O 4.925226 4.206617 2.895986 2.395757 3.516616 16 O 6.215874 5.034040 3.860290 4.234619 5.593233 17 S 4.938401 3.862324 2.708939 3.061226 4.345565 18 H 4.413874 3.201387 2.152911 2.888003 4.197108 19 H 4.865504 4.616027 3.444701 2.195024 2.695442 6 7 8 9 10 6 C 0.000000 7 H 4.843642 0.000000 8 H 2.159554 4.747421 0.000000 9 H 3.409839 2.437162 2.481824 0.000000 10 C 4.282296 1.104424 4.671761 2.745146 0.000000 11 C 3.813627 3.920067 5.389895 4.661548 2.826394 12 H 2.158448 5.553297 4.307429 4.982188 4.646185 13 H 1.088678 5.913524 2.486128 4.306720 5.370816 14 H 4.464676 3.981597 5.914747 4.972765 2.897292 15 O 4.648456 3.685143 5.975722 4.902931 2.726403 16 O 6.451028 3.001371 7.138447 5.227561 2.627961 17 S 5.135608 2.430298 5.872583 4.202099 1.844226 18 H 4.814232 1.751057 5.298369 3.413757 1.109082 19 H 4.084043 5.002435 5.936528 5.569434 3.919075 11 12 13 14 15 11 C 0.000000 12 H 2.760189 0.000000 13 H 4.692352 2.483881 0.000000 14 H 1.106832 3.480216 5.357981 0.000000 15 O 1.431359 3.814999 5.565652 2.080627 0.000000 16 O 3.580403 6.153636 7.498145 3.525359 2.581552 17 S 2.715504 4.967997 6.163619 3.054854 1.692480 18 H 2.942228 4.976203 5.885032 2.582767 3.088168 19 H 1.108891 2.464477 4.775084 1.803843 1.992930 16 17 18 19 16 O 0.000000 17 S 1.460472 0.000000 18 H 2.731883 2.456363 0.000000 19 H 4.408186 3.583682 4.037504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585638 0.7023477 0.5769234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372801854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.775781447168E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-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 -0.000208086 0.000101505 0.000255088 2 6 -0.000168681 0.000023360 -0.000229960 3 6 -0.000031002 -0.000071508 -0.000380429 4 6 -0.000021226 -0.000056188 -0.000144611 5 6 -0.000068020 0.000023847 0.000307892 6 6 -0.000202788 0.000121244 0.000527001 7 1 -0.000012657 0.000007206 -0.000086077 8 1 -0.000020392 0.000015117 0.000036158 9 1 -0.000018444 0.000005399 -0.000038105 10 6 -0.000015941 -0.000264152 -0.000567341 11 6 0.000065194 -0.000101584 -0.000334242 12 1 -0.000000877 -0.000000276 0.000042893 13 1 -0.000006644 0.000010839 0.000081332 14 1 0.000018962 -0.000007383 -0.000035928 15 8 -0.000142895 -0.000263295 -0.000695091 16 8 -0.000199004 0.000513200 0.001165582 17 16 0.001044091 0.000018070 0.000187012 18 1 -0.000016937 -0.000066835 -0.000064155 19 1 0.000005346 -0.000008567 -0.000027020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165582 RMS 0.000287729 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 = 0.017684995 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.49009 # 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 -2.948881 -1.082828 -0.226045 2 6 0 -1.677118 -1.560081 0.099224 3 6 0 -0.631877 -0.657199 0.342633 4 6 0 -0.874723 0.730062 0.267198 5 6 0 -2.150559 1.199229 -0.062496 6 6 0 -3.186028 0.293500 -0.309467 7 1 0 0.870891 -2.212957 0.534650 8 1 0 -3.758566 -1.785969 -0.417940 9 1 0 -1.498942 -2.631724 0.162853 10 6 0 0.739769 -1.122617 0.652716 11 6 0 0.282371 1.664320 0.485905 12 1 0 -2.337285 2.270166 -0.133643 13 1 0 -4.177486 0.659955 -0.570077 14 1 0 0.650801 1.642243 1.529352 15 8 0 1.348198 1.316544 -0.404103 16 8 0 3.213454 -0.356346 0.218012 17 16 0 1.928326 -0.270926 -0.471072 18 1 0 1.008459 -0.922160 1.710150 19 1 0 0.062715 2.713672 0.202695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423440 1.402488 0.000000 4 C 2.798569 2.432449 1.410375 0.000000 5 C 2.423190 2.804299 2.432457 1.398776 0.000000 6 C 1.399098 2.424788 2.802276 2.421829 1.397689 7 H 4.055429 2.666120 2.171535 3.432209 4.596603 8 H 1.089413 2.156596 3.410099 3.887978 3.409315 9 H 2.156999 1.088216 2.163994 3.420839 3.892504 10 C 3.792090 2.517752 1.481276 2.487495 3.775777 11 C 4.300545 3.792873 2.499165 1.503176 2.536968 12 H 3.409568 3.893692 3.421216 2.161407 1.089419 13 H 2.159889 3.410039 3.890923 3.407959 2.157982 14 H 4.844084 4.209437 2.888079 2.179985 3.252363 15 O 4.924792 4.204860 2.893781 2.394991 3.517351 16 O 6.220879 5.037935 3.859095 4.230354 5.592060 17 S 4.950391 3.871225 2.714030 3.066611 4.354950 18 H 4.408538 3.195990 2.151978 2.891077 4.197852 19 H 4.864867 4.615483 3.444533 2.194916 2.694893 6 7 8 9 10 6 C 0.000000 7 H 4.842876 0.000000 8 H 2.159573 4.745695 0.000000 9 H 3.409733 2.435099 2.481637 0.000000 10 C 4.282881 1.104525 4.671334 2.743938 0.000000 11 C 3.813339 3.921990 5.389861 4.661913 2.829144 12 H 2.158352 5.553143 4.307330 4.981892 4.647321 13 H 1.088667 5.912712 2.486199 4.306616 5.371423 14 H 4.463365 3.987536 5.914990 4.975491 2.901872 15 O 4.649169 3.683267 5.975350 4.900660 2.727005 16 O 6.453984 3.005805 7.145440 5.233265 2.625882 17 S 5.147942 2.429224 5.885483 4.209678 1.844164 18 H 4.811486 1.751252 5.291451 3.406434 1.109299 19 H 4.083365 5.003500 5.935835 5.568987 3.921483 11 12 13 14 15 11 C 0.000000 12 H 2.759255 0.000000 13 H 4.691927 2.483867 0.000000 14 H 1.106802 3.476852 5.355824 0.000000 15 O 1.431450 3.816454 5.567032 2.081031 0.000000 16 O 3.570169 6.150848 7.501997 3.504449 2.581622 17 S 2.714801 4.976589 6.177158 3.048603 1.691477 18 H 2.952263 4.978405 5.881883 2.595530 3.097949 19 H 1.108872 2.463700 4.774331 1.803836 1.993147 16 17 18 19 16 O 0.000000 17 S 1.460715 0.000000 18 H 2.721879 2.455197 0.000000 19 H 4.399137 3.583614 4.047978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647282 0.7011023 0.5759497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173322978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.777244775196E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=2.23D-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 -0.000184785 0.000097325 0.000229744 2 6 -0.000154534 0.000023576 -0.000222823 3 6 -0.000026416 -0.000065234 -0.000353350 4 6 -0.000017412 -0.000051731 -0.000128531 5 6 -0.000056482 0.000022533 0.000301792 6 6 -0.000180956 0.000112994 0.000497860 7 1 -0.000011945 0.000008805 -0.000080804 8 1 -0.000018210 0.000014140 0.000032061 9 1 -0.000017243 0.000005878 -0.000036998 10 6 -0.000012208 -0.000250016 -0.000530642 11 6 0.000066198 -0.000095154 -0.000320099 12 1 0.000000050 -0.000000890 0.000042113 13 1 -0.000004315 0.000009565 0.000076831 14 1 0.000018754 -0.000006343 -0.000035131 15 8 -0.000138559 -0.000260054 -0.000666718 16 8 -0.000222796 0.000498132 0.001090911 17 16 0.000971597 0.000007992 0.000192281 18 1 -0.000016138 -0.000063295 -0.000062183 19 1 0.000005400 -0.000008222 -0.000026317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090911 RMS 0.000271341 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 = 0.018824354 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.75934 # 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 -2.953436 -1.080657 -0.221092 2 6 0 -1.679977 -1.559849 0.094303 3 6 0 -0.632310 -0.658742 0.334709 4 6 0 -0.874508 0.728808 0.264504 5 6 0 -2.152111 1.200042 -0.055700 6 6 0 -3.190108 0.296147 -0.298280 7 1 0 0.868067 -2.217710 0.512822 8 1 0 -3.764908 -1.782548 -0.409941 9 1 0 -1.502356 -2.631861 0.153190 10 6 0 0.738989 -1.128129 0.640649 11 6 0 0.283938 1.662332 0.478718 12 1 0 -2.338239 2.271365 -0.122481 13 1 0 -4.183062 0.664259 -0.550688 14 1 0 0.656168 1.640761 1.520795 15 8 0 1.345679 1.312384 -0.415473 16 8 0 3.211565 -0.347995 0.237446 17 16 0 1.935691 -0.270874 -0.470084 18 1 0 1.005699 -0.938035 1.700721 19 1 0 0.064069 2.711606 0.195467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423747 1.402639 0.000000 4 C 2.798555 2.432221 1.410278 0.000000 5 C 2.423028 2.803999 2.432548 1.398879 0.000000 6 C 1.399128 2.424735 2.802645 2.421968 1.397609 7 H 4.054061 2.664671 2.171000 3.432229 4.596273 8 H 1.089404 2.156570 3.410368 3.887955 3.409170 9 H 2.156839 1.088222 2.164054 3.420626 3.892210 10 C 3.791946 2.517195 1.481346 2.488589 3.776737 11 C 4.300502 3.793045 2.499527 1.503114 2.536464 12 H 3.409434 3.893392 3.421219 2.161423 1.089420 13 H 2.159941 3.410001 3.891285 3.408113 2.157971 14 H 4.844535 4.211455 2.890448 2.180113 3.250538 15 O 4.924106 4.202879 2.891462 2.394193 3.518039 16 O 6.225294 5.041455 3.857642 4.225663 5.590293 17 S 4.961986 3.879825 2.718964 3.071840 4.364107 18 H 4.403232 3.190624 2.151062 2.894177 4.198589 19 H 4.864166 4.614895 3.444354 2.194808 2.694321 6 7 8 9 10 6 C 0.000000 7 H 4.842123 0.000000 8 H 2.159591 4.743977 0.000000 9 H 3.409628 2.433056 2.481449 0.000000 10 C 4.283451 1.104620 4.670877 2.742709 0.000000 11 C 3.813029 3.923913 5.389811 4.662286 2.831955 12 H 2.158257 5.552999 4.307229 4.981598 4.648469 13 H 1.088657 5.911912 2.486268 4.306511 5.372013 14 H 4.462158 3.993583 5.915462 4.978440 2.906591 15 O 4.649714 3.681224 5.974674 4.898138 2.727558 16 O 6.456264 3.010589 7.151799 5.238721 2.623893 17 S 5.159927 2.428188 5.897932 4.216977 1.844102 18 H 4.808743 1.751460 5.284579 3.399152 1.109515 19 H 4.082634 5.004526 5.935065 5.568493 3.923936 11 12 13 14 15 11 C 0.000000 12 H 2.758292 0.000000 13 H 4.691473 2.483852 0.000000 14 H 1.106772 3.473397 5.353759 0.000000 15 O 1.431550 3.817950 5.568243 2.081439 0.000000 16 O 3.559582 6.147432 7.505087 3.483130 2.581607 17 S 2.714000 4.985006 6.190324 3.042224 1.690503 18 H 2.962455 4.980586 5.878726 2.608589 3.107772 19 H 1.108851 2.462923 4.773520 1.803825 1.993388 16 17 18 19 16 O 0.000000 17 S 1.460960 0.000000 18 H 2.712041 2.454055 0.000000 19 H 4.389722 3.583450 4.058613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706062 0.6999381 0.5750554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011838223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778623375419E-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=9.30D-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 -0.000164187 0.000092717 0.000208350 2 6 -0.000142154 0.000023614 -0.000213769 3 6 -0.000022443 -0.000059687 -0.000328286 4 6 -0.000014079 -0.000047754 -0.000115674 5 6 -0.000045744 0.000020556 0.000292212 6 6 -0.000161040 0.000104640 0.000469119 7 1 -0.000011254 0.000010503 -0.000075823 8 1 -0.000016228 0.000013233 0.000028684 9 1 -0.000016200 0.000006286 -0.000035560 10 6 -0.000008785 -0.000236437 -0.000496287 11 6 0.000065833 -0.000088779 -0.000305749 12 1 0.000000935 -0.000001505 0.000040831 13 1 -0.000002146 0.000008309 0.000072428 14 1 0.000018154 -0.000005334 -0.000034084 15 8 -0.000130730 -0.000253772 -0.000633054 16 8 -0.000242658 0.000479997 0.001016339 17 16 0.000902831 0.000001217 0.000196454 18 1 -0.000015447 -0.000059932 -0.000060514 19 1 0.000005340 -0.000007871 -0.000025619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016339 RMS 0.000255113 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 = 0.020137529 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.02859 # 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 -2.957799 -1.078481 -0.216299 2 6 0 -1.682737 -1.559594 0.089300 3 6 0 -0.632695 -0.660267 0.326865 4 6 0 -0.874209 0.727562 0.261914 5 6 0 -2.153524 1.200847 -0.048736 6 6 0 -3.193984 0.298780 -0.287070 7 1 0 0.865254 -2.222380 0.490930 8 1 0 -3.770996 -1.779125 -0.402287 9 1 0 -1.505693 -2.631963 0.143356 10 6 0 0.738236 -1.133667 0.628618 11 6 0 0.285583 1.660382 0.471428 12 1 0 -2.339047 2.272545 -0.111034 13 1 0 -4.188367 0.668533 -0.531274 14 1 0 0.661681 1.639486 1.512097 15 8 0 1.343169 1.308099 -0.426931 16 8 0 3.209239 -0.339454 0.256814 17 16 0 1.942913 -0.270874 -0.469020 18 1 0 1.002966 -0.954033 1.691232 19 1 0 0.065480 2.709533 0.187985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424054 1.402788 0.000000 4 C 2.798540 2.431994 1.410183 0.000000 5 C 2.422864 2.803699 2.432640 1.398981 0.000000 6 C 1.399157 2.424681 2.803014 2.422106 1.397529 7 H 4.052704 2.663240 2.170476 3.432249 4.595948 8 H 1.089396 2.156543 3.410636 3.887932 3.409024 9 H 2.156679 1.088228 2.164113 3.420414 3.891916 10 C 3.791781 2.516622 1.481423 2.489703 3.777702 11 C 4.300450 3.793225 2.499909 1.503053 2.535939 12 H 3.409298 3.893093 3.421225 2.161438 1.089421 13 H 2.159992 3.409962 3.891647 3.408266 2.157959 14 H 4.845135 4.213640 2.892931 2.180257 3.248690 15 O 4.923256 4.200746 2.889067 2.393385 3.518720 16 O 6.229154 5.044625 3.855942 4.220557 5.587944 17 S 4.973236 3.888169 2.723750 3.076900 4.373030 18 H 4.397933 3.185261 2.150159 2.897325 4.199336 19 H 4.863406 4.614266 3.444167 2.194696 2.693724 6 7 8 9 10 6 C 0.000000 7 H 4.841378 0.000000 8 H 2.159608 4.742270 0.000000 9 H 3.409522 2.431040 2.481260 0.000000 10 C 4.284010 1.104712 4.670391 2.741458 0.000000 11 C 3.812698 3.925842 5.389751 4.662674 2.834839 12 H 2.158161 5.552860 4.307127 4.981304 4.649627 13 H 1.088646 5.911122 2.486336 4.306406 5.372587 14 H 4.461015 3.999779 5.916113 4.981590 2.911490 15 O 4.650166 3.679015 5.973796 4.895439 2.728066 16 O 6.457896 3.015707 7.157566 5.243955 2.621997 17 S 5.171588 2.427185 5.909994 4.224054 1.844035 18 H 4.805997 1.751683 5.277718 3.391864 1.109729 19 H 4.081852 5.005515 5.934225 5.567958 3.926441 11 12 13 14 15 11 C 0.000000 12 H 2.757297 0.000000 13 H 4.690992 2.483836 0.000000 14 H 1.106743 3.469826 5.351737 0.000000 15 O 1.431656 3.819510 5.569364 2.081844 0.000000 16 O 3.548686 6.143398 7.507443 3.461502 2.581503 17 S 2.713104 4.993227 6.203140 3.035763 1.689562 18 H 2.972831 4.982772 5.875559 2.622004 3.117625 19 H 1.108829 2.462138 4.772655 1.803810 1.993646 16 17 18 19 16 O 0.000000 17 S 1.461205 0.000000 18 H 2.702389 2.452936 0.000000 19 H 4.379986 3.583187 4.069440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762018 0.6988481 0.5742330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883347520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.779917794424E-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=9.29D-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 -0.000145760 0.000087684 0.000190229 2 6 -0.000131239 0.000023494 -0.000203087 3 6 -0.000018993 -0.000054686 -0.000304823 4 6 -0.000011263 -0.000044131 -0.000105396 5 6 -0.000035851 0.000018074 0.000279722 6 6 -0.000142803 0.000096257 0.000440607 7 1 -0.000010579 0.000012328 -0.000071061 8 1 -0.000014407 0.000012369 0.000025890 9 1 -0.000015281 0.000006621 -0.000033842 10 6 -0.000005623 -0.000223219 -0.000463819 11 6 0.000064262 -0.000082437 -0.000291031 12 1 0.000001762 -0.000002101 0.000039139 13 1 -0.000000114 0.000007071 0.000068089 14 1 0.000017249 -0.000004366 -0.000032800 15 8 -0.000120277 -0.000244804 -0.000595369 16 8 -0.000258773 0.000458870 0.000942010 17 16 0.000837352 -0.000002812 0.000199561 18 1 -0.000014845 -0.000056700 -0.000059134 19 1 0.000005182 -0.000007513 -0.000024886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942010 RMS 0.000238990 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 = 0.021660843 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.29785 # 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 -2.961997 -1.076308 -0.211610 2 6 0 -1.685418 -1.559322 0.084245 3 6 0 -0.633035 -0.661781 0.319073 4 6 0 -0.873827 0.726316 0.259384 5 6 0 -2.154797 1.201633 -0.041652 6 6 0 -3.197669 0.301390 -0.275834 7 1 0 0.862449 -2.226968 0.468902 8 1 0 -3.776873 -1.775706 -0.394872 9 1 0 -1.508979 -2.632032 0.133406 10 6 0 0.737508 -1.139236 0.616584 11 6 0 0.287288 1.658473 0.464031 12 1 0 -2.339700 2.273696 -0.099381 13 1 0 -4.193418 0.672766 -0.511825 14 1 0 0.667271 1.638426 1.503278 15 8 0 1.340709 1.303719 -0.438416 16 8 0 3.206485 -0.330754 0.276106 17 16 0 1.950003 -0.270907 -0.467879 18 1 0 1.000250 -0.970193 1.681649 19 1 0 0.066931 2.707452 0.180233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424360 1.402938 0.000000 4 C 2.798526 2.431768 1.410091 0.000000 5 C 2.422699 2.803397 2.432733 1.399083 0.000000 6 C 1.399184 2.424626 2.803384 2.422244 1.397448 7 H 4.051359 2.661830 2.169962 3.432265 4.595622 8 H 1.089388 2.156516 3.410904 3.887910 3.408877 9 H 2.156519 1.088234 2.164172 3.420203 3.891620 10 C 3.791596 2.516033 1.481507 2.490839 3.778673 11 C 4.300392 3.793417 2.500317 1.502992 2.535389 12 H 3.409160 3.892792 3.421232 2.161453 1.089422 13 H 2.160043 3.409924 3.892009 3.408418 2.157947 14 H 4.845844 4.215968 2.895529 2.180412 3.246793 15 O 4.922321 4.198525 2.886631 2.392589 3.519432 16 O 6.232487 5.047465 3.854003 4.215047 5.585027 17 S 4.984184 3.896298 2.728399 3.081782 4.381715 18 H 4.392618 3.179871 2.149267 2.900542 4.200109 19 H 4.862590 4.613599 3.443974 2.194581 2.693102 6 7 8 9 10 6 C 0.000000 7 H 4.840639 0.000000 8 H 2.159624 4.740575 0.000000 9 H 3.409416 2.429055 2.481071 0.000000 10 C 4.284557 1.104799 4.669879 2.740183 0.000000 11 C 3.812349 3.927784 5.389685 4.663080 2.837807 12 H 2.158063 5.552718 4.307022 4.981009 4.650797 13 H 1.088635 5.910336 2.486404 4.306300 5.373145 14 H 4.459895 4.006157 5.916898 4.984919 2.916602 15 O 4.650588 3.676643 5.972805 4.892630 2.728535 16 O 6.458903 3.021142 7.162778 5.248985 2.620194 17 S 5.182947 2.426212 5.921728 4.230959 1.843964 18 H 4.803247 1.751921 5.270834 3.384522 1.109942 19 H 4.081022 5.006463 5.933319 5.567384 3.929005 11 12 13 14 15 11 C 0.000000 12 H 2.756265 0.000000 13 H 4.690484 2.483819 0.000000 14 H 1.106717 3.466115 5.349713 0.000000 15 O 1.431766 3.821152 5.570462 2.082239 0.000000 16 O 3.537520 6.138755 7.509091 3.439655 2.581310 17 S 2.712118 5.001234 6.215631 3.029260 1.688654 18 H 2.983420 4.984992 5.872378 2.635827 3.127501 19 H 1.108808 2.461341 4.771736 1.803793 1.993916 16 17 18 19 16 O 0.000000 17 S 1.461452 0.000000 18 H 2.692936 2.451837 0.000000 19 H 4.369975 3.582825 4.080491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815174 0.6978263 0.5734753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783274649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000228 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) = -0.781128297165E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129113 0.000082276 0.000174713 2 6 -0.000121463 0.000023246 -0.000191074 3 6 -0.000016001 -0.000050120 -0.000282610 4 6 -0.000009032 -0.000040738 -0.000097107 5 6 -0.000026777 0.000015244 0.000264883 6 6 -0.000126047 0.000087888 0.000412196 7 1 -0.000009921 0.000014299 -0.000066450 8 1 -0.000012711 0.000011530 0.000023575 9 1 -0.000014453 0.000006885 -0.000031888 10 6 -0.000002674 -0.000210215 -0.000432800 11 6 0.000061686 -0.000076122 -0.000275829 12 1 0.000002517 -0.000002664 0.000037102 13 1 0.000001792 0.000005857 0.000063793 14 1 0.000016117 -0.000003450 -0.000031305 15 8 -0.000108008 -0.000233540 -0.000554780 16 8 -0.000271298 0.000434955 0.000868085 17 16 0.000774762 -0.000004630 0.000201600 18 1 -0.000014315 -0.000053554 -0.000058021 19 1 0.000004940 -0.000007147 -0.000024084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868085 RMS 0.000222953 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 = 0.023440615 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.56710 # 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 -2.966055 -1.074141 -0.206978 2 6 0 -1.688035 -1.559035 0.079163 3 6 0 -0.633334 -0.663286 0.311312 4 6 0 -0.873362 0.725067 0.256875 5 6 0 -2.155932 1.202392 -0.034488 6 6 0 -3.201176 0.303970 -0.264568 7 1 0 0.859653 -2.231473 0.446672 8 1 0 -3.782575 -1.772296 -0.387597 9 1 0 -1.512235 -2.632071 0.123395 10 6 0 0.736801 -1.144845 0.604512 11 6 0 0.289039 1.656607 0.456525 12 1 0 -2.340192 2.274807 -0.087592 13 1 0 -4.198229 0.676950 -0.492331 14 1 0 0.672874 1.637588 1.494350 15 8 0 1.338336 1.299272 -0.449875 16 8 0 3.203308 -0.321927 0.295319 17 16 0 1.956972 -0.270957 -0.466663 18 1 0 0.997540 -0.986554 1.671939 19 1 0 0.068402 2.705363 0.172202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424668 1.403087 0.000000 4 C 2.798513 2.431542 1.410001 0.000000 5 C 2.422531 2.803092 2.432825 1.399185 0.000000 6 C 1.399211 2.424569 2.803754 2.422384 1.397367 7 H 4.050026 2.660441 2.169456 3.432272 4.595291 8 H 1.089380 2.156489 3.411172 3.887890 3.408728 9 H 2.156359 1.088240 2.164230 3.419993 3.891321 10 C 3.791392 2.515427 1.481599 2.491996 3.779649 11 C 4.300333 3.793624 2.500753 1.502932 2.534816 12 H 3.409019 3.892487 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892371 3.408572 2.157935 14 H 4.846628 4.218418 2.898238 2.180570 3.244825 15 O 4.921369 4.196275 2.884186 2.391822 3.520205 16 O 6.235316 5.049990 3.851831 4.209146 5.581557 17 S 4.994871 3.904248 2.732921 3.086481 4.390161 18 H 4.387264 3.174427 2.148385 2.903848 4.200925 19 H 4.861724 4.612897 3.443775 2.194461 2.692453 6 7 8 9 10 6 C 0.000000 7 H 4.839903 0.000000 8 H 2.159639 4.738895 0.000000 9 H 3.409307 2.427105 2.480881 0.000000 10 C 4.285094 1.104883 4.669340 2.738882 0.000000 11 C 3.811982 3.929741 5.389616 4.663510 2.840867 12 H 2.157964 5.552567 4.306914 4.980710 4.651979 13 H 1.088625 5.909553 2.486472 4.306193 5.373688 14 H 4.458766 4.012748 5.917775 4.988407 2.921957 15 O 4.651036 3.674111 5.971779 4.889770 2.728971 16 O 6.459306 3.026878 7.167462 5.253824 2.618482 17 S 5.194024 2.425266 5.933184 4.237738 1.843885 18 H 4.800493 1.752174 5.263894 3.377082 1.110154 19 H 4.080147 5.007371 5.932355 5.566776 3.931634 11 12 13 14 15 11 C 0.000000 12 H 2.755193 0.000000 13 H 4.689950 2.483800 0.000000 14 H 1.106694 3.462247 5.347651 0.000000 15 O 1.431878 3.822889 5.571592 2.082621 0.000000 16 O 3.526124 6.133517 7.510053 3.417671 2.581031 17 S 2.711048 5.009014 6.227816 3.022751 1.687783 18 H 2.994246 4.987272 5.869185 2.650108 3.137394 19 H 1.108787 2.460527 4.770765 1.803776 1.994193 16 17 18 19 16 O 0.000000 17 S 1.461700 0.000000 18 H 2.683696 2.450757 0.000000 19 H 4.359734 3.582363 4.091792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865534 0.6968672 0.5727763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707506642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.782255039038E-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=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-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 -0.000113887 0.000076537 0.000161219 2 6 -0.000112601 0.000022891 -0.000178000 3 6 -0.000013392 -0.000045881 -0.000261340 4 6 -0.000007382 -0.000037496 -0.000090278 5 6 -0.000018549 0.000012196 0.000248192 6 6 -0.000110601 0.000079610 0.000383813 7 1 -0.000009276 0.000016427 -0.000061928 8 1 -0.000011109 0.000010706 0.000021631 9 1 -0.000013690 0.000007079 -0.000029754 10 6 0.000000104 -0.000197303 -0.000402862 11 6 0.000058287 -0.000069850 -0.000260078 12 1 0.000003195 -0.000003182 0.000034795 13 1 0.000003583 0.000004669 0.000059515 14 1 0.000014823 -0.000002599 -0.000029627 15 8 -0.000094623 -0.000220388 -0.000512285 16 8 -0.000280418 0.000408568 0.000794686 17 16 0.000714743 -0.000004759 0.000202643 18 1 -0.000013842 -0.000050451 -0.000057153 19 1 0.000004635 -0.000006774 -0.000023189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794686 RMS 0.000207007 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 = 0.025540573 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.83636 # 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 -2.969990 -1.071988 -0.202360 2 6 0 -1.690602 -1.558738 0.074082 3 6 0 -0.633596 -0.664787 0.303564 4 6 0 -0.872815 0.723811 0.254354 5 6 0 -2.156929 1.203119 -0.027282 6 6 0 -3.204515 0.306514 -0.253268 7 1 0 0.856863 -2.235889 0.424177 8 1 0 -3.788131 -1.768901 -0.380376 9 1 0 -1.515477 -2.632083 0.113370 10 6 0 0.736114 -1.150496 0.592366 11 6 0 0.290823 1.654789 0.448910 12 1 0 -2.340519 2.275871 -0.075731 13 1 0 -4.202811 0.681077 -0.472785 14 1 0 0.678440 1.636978 1.485331 15 8 0 1.336082 1.294787 -0.461267 16 8 0 3.199715 -0.313007 0.314449 17 16 0 1.963830 -0.271007 -0.465370 18 1 0 0.994831 -1.003152 1.662071 19 1 0 0.069878 2.703269 0.163885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424977 1.403237 0.000000 4 C 2.798504 2.431317 1.409912 0.000000 5 C 2.422361 2.802783 2.432915 1.399287 0.000000 6 C 1.399236 2.424511 2.804124 2.422528 1.397285 7 H 4.048706 2.659075 2.168958 3.432266 4.594947 8 H 1.089372 2.156462 3.411442 3.887874 3.408577 9 H 2.156198 1.088247 2.164288 3.419783 3.891017 10 C 3.791169 2.514803 1.481697 2.493177 3.780631 11 C 4.300275 3.793850 2.501221 1.502873 2.534217 12 H 3.408875 3.892179 3.421245 2.161481 1.089425 13 H 2.160143 3.409843 3.892733 3.408729 2.157923 14 H 4.847457 4.220969 2.901056 2.180727 3.242769 15 O 4.920459 4.194046 2.881757 2.391099 3.521062 16 O 6.237660 5.052210 3.849433 4.202869 5.577550 17 S 5.005330 3.912050 2.737324 3.090991 4.398367 18 H 4.381854 3.168901 2.147511 2.907261 4.201802 19 H 4.860813 4.612164 3.443572 2.194336 2.691777 6 7 8 9 10 6 C 0.000000 7 H 4.839167 0.000000 8 H 2.159655 4.737231 0.000000 9 H 3.409196 2.425194 2.480690 0.000000 10 C 4.285619 1.104964 4.668774 2.737554 0.000000 11 C 3.811599 3.931716 5.389548 4.663966 2.844027 12 H 2.157864 5.552399 4.306805 4.980407 4.653172 13 H 1.088614 5.908768 2.486542 4.306085 5.374215 14 H 4.457600 4.019575 5.918710 4.992036 2.927579 15 O 4.651556 3.671422 5.970786 4.886911 2.729380 16 O 6.459123 3.032898 7.171639 5.258477 2.616860 17 S 5.204835 2.424341 5.944407 4.244431 1.843799 18 H 4.797734 1.752443 5.256871 3.369501 1.110366 19 H 4.079228 5.008232 5.931337 5.566137 3.934333 11 12 13 14 15 11 C 0.000000 12 H 2.754078 0.000000 13 H 4.689390 2.483778 0.000000 14 H 1.106676 3.458209 5.345519 0.000000 15 O 1.431989 3.824730 5.572801 2.082986 0.000000 16 O 3.514535 6.127701 7.510348 3.395620 2.580671 17 S 2.709899 5.016555 6.239711 3.016267 1.686949 18 H 3.005334 4.989639 5.865980 2.664887 3.147306 19 H 1.108768 2.459694 4.769746 1.803758 1.994470 16 17 18 19 16 O 0.000000 17 S 1.461948 0.000000 18 H 2.674677 2.449694 0.000000 19 H 4.349307 3.581807 4.103371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913082 0.6959664 0.5721306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652415782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.783298194452E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099836 0.000070553 0.000149233 2 6 -0.000104401 0.000022461 -0.000164137 3 6 -0.000011110 -0.000041926 -0.000240749 4 6 -0.000006315 -0.000034317 -0.000084471 5 6 -0.000011147 0.000009053 0.000230147 6 6 -0.000096334 0.000071461 0.000355396 7 1 -0.000008642 0.000018714 -0.000057434 8 1 -0.000009579 0.000009889 0.000019965 9 1 -0.000012970 0.000007207 -0.000027484 10 6 0.000002741 -0.000184386 -0.000373683 11 6 0.000054259 -0.000063649 -0.000243760 12 1 0.000003788 -0.000003647 0.000032281 13 1 0.000005270 0.000003515 0.000055234 14 1 0.000013424 -0.000001821 -0.000027801 15 8 -0.000080746 -0.000205743 -0.000468722 16 8 -0.000286244 0.000380092 0.000721994 17 16 0.000656978 -0.000003695 0.000202684 18 1 -0.000013416 -0.000047364 -0.000056507 19 1 0.000004281 -0.000006397 -0.000022187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721994 RMS 0.000191174 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 = 0.028040794 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.10561 # 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 -2.973818 -1.069854 -0.197718 2 6 0 -1.693130 -1.558433 0.069024 3 6 0 -0.633823 -0.666283 0.295813 4 6 0 -0.872189 0.722545 0.251794 5 6 0 -2.157791 1.203808 -0.020065 6 6 0 -3.207694 0.309014 -0.241934 7 1 0 0.854079 -2.240210 0.401358 8 1 0 -3.793564 -1.765526 -0.373135 9 1 0 -1.518719 -2.632070 0.103376 10 6 0 0.735446 -1.156193 0.580117 11 6 0 0.292626 1.653022 0.441186 12 1 0 -2.340679 2.276882 -0.063853 13 1 0 -4.207174 0.685139 -0.453185 14 1 0 0.683922 1.636599 1.476232 15 8 0 1.333973 1.290288 -0.472555 16 8 0 3.195711 -0.304026 0.333494 17 16 0 1.970585 -0.271044 -0.464001 18 1 0 0.992117 -1.020017 1.652010 19 1 0 0.071343 2.701172 0.155280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425288 1.403388 0.000000 4 C 2.798499 2.431093 1.409823 0.000000 5 C 2.422189 2.802467 2.433002 1.399390 0.000000 6 C 1.399260 2.424449 2.804494 2.422675 1.397204 7 H 4.047397 2.657733 2.168464 3.432243 4.594586 8 H 1.089365 2.156435 3.411714 3.887861 3.408425 9 H 2.156036 1.088254 2.164345 3.419572 3.890708 10 C 3.790926 2.514159 1.481802 2.494383 3.781619 11 C 4.300222 3.794098 2.501723 1.502815 2.533592 12 H 3.408727 3.891865 3.421248 2.161494 1.089428 13 H 2.160192 3.409800 3.893094 3.408888 2.157911 14 H 4.848305 4.223605 2.903981 2.180877 3.240609 15 O 4.919641 4.191882 2.879371 2.390432 3.522022 16 O 6.239532 5.054132 3.846814 4.196229 5.573019 17 S 5.015589 3.919732 2.741619 3.095311 4.406332 18 H 4.376370 3.163272 2.146643 2.910802 4.202755 19 H 4.859861 4.611404 3.443366 2.194205 2.691075 6 7 8 9 10 6 C 0.000000 7 H 4.838426 0.000000 8 H 2.159670 4.735583 0.000000 9 H 3.409083 2.423328 2.480500 0.000000 10 C 4.286134 1.105044 4.668180 2.736193 0.000000 11 C 3.811201 3.933710 5.389484 4.664451 2.847294 12 H 2.157761 5.552208 4.306692 4.980100 4.654379 13 H 1.088604 5.907977 2.486613 4.305976 5.374728 14 H 4.456372 4.026655 5.919670 4.995788 2.933490 15 O 4.652184 3.668574 5.969884 4.884101 2.729766 16 O 6.458368 3.039186 7.175323 5.262945 2.615323 17 S 5.215396 2.423437 5.955430 4.251071 1.843703 18 H 4.794972 1.752728 5.249737 3.361738 1.110576 19 H 4.078270 5.009041 5.930272 5.565471 3.937104 11 12 13 14 15 11 C 0.000000 12 H 2.752919 0.000000 13 H 4.688806 2.483753 0.000000 14 H 1.106663 3.453988 5.343290 0.000000 15 O 1.432096 3.826679 5.574126 2.083331 0.000000 16 O 3.502789 6.121321 7.509994 3.373567 2.580236 17 S 2.708679 5.023848 6.251329 3.009835 1.686152 18 H 3.016707 4.992119 5.862766 2.680203 3.157238 19 H 1.108751 2.458839 4.768682 1.803742 1.994744 16 17 18 19 16 O 0.000000 17 S 1.462197 0.000000 18 H 2.665887 2.448646 0.000000 19 H 4.338738 3.581159 4.115250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957786 0.6951202 0.5715335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614853392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.784258046337E-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=9.26D-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=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086706 0.000064359 0.000138287 2 6 -0.000096752 0.000021959 -0.000149752 3 6 -0.000009115 -0.000038150 -0.000220665 4 6 -0.000005780 -0.000031187 -0.000079292 5 6 -0.000004595 0.000005900 0.000211157 6 6 -0.000083115 0.000063556 0.000326944 7 1 -0.000008027 0.000021161 -0.000052925 8 1 -0.000008107 0.000009077 0.000018497 9 1 -0.000012275 0.000007274 -0.000025117 10 6 0.000005295 -0.000171459 -0.000344962 11 6 0.000049738 -0.000057540 -0.000226852 12 1 0.000004291 -0.000004054 0.000029615 13 1 0.000006843 0.000002402 0.000050961 14 1 0.000011978 -0.000001123 -0.000025859 15 8 -0.000066876 -0.000190041 -0.000424852 16 8 -0.000288953 0.000349947 0.000650124 17 16 0.000601281 -0.000001815 0.000201817 18 1 -0.000013027 -0.000044249 -0.000056057 19 1 0.000003900 -0.000006020 -0.000021071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650124 RMS 0.000175494 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 = 0.031045104 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.37487 # 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 -2.977550 -1.067743 -0.193018 2 6 0 -1.695627 -1.558123 0.064011 3 6 0 -0.634017 -0.667777 0.288047 4 6 0 -0.871486 0.721269 0.249171 5 6 0 -2.158518 1.204454 -0.012867 6 6 0 -3.210719 0.311465 -0.230567 7 1 0 0.851301 -2.244425 0.378162 8 1 0 -3.798890 -1.762180 -0.365806 9 1 0 -1.521971 -2.632036 0.093453 10 6 0 0.734794 -1.161937 0.567735 11 6 0 0.294440 1.651310 0.433353 12 1 0 -2.340671 2.277836 -0.052008 13 1 0 -4.211323 0.689130 -0.433533 14 1 0 0.689286 1.636455 1.467067 15 8 0 1.332028 1.285797 -0.483711 16 8 0 3.191299 -0.295015 0.352454 17 16 0 1.977244 -0.271056 -0.462556 18 1 0 0.989394 -1.037180 1.641728 19 1 0 0.072785 2.699076 0.146387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425601 1.403540 0.000000 4 C 2.798500 2.430869 1.409735 0.000000 5 C 2.422013 2.802145 2.433085 1.399494 0.000000 6 C 1.399283 2.424384 2.804864 2.422828 1.397121 7 H 4.046101 2.656416 2.167974 3.432197 4.594202 8 H 1.089357 2.156408 3.411988 3.887854 3.408271 9 H 2.155873 1.088261 2.164403 3.419361 3.890392 10 C 3.790662 2.513494 1.481913 2.495614 3.782614 11 C 4.300175 3.794370 2.502261 1.502758 2.532942 12 H 3.408577 3.891545 3.421248 2.161507 1.089430 13 H 2.160242 3.409754 3.893455 3.409051 2.157899 14 H 4.849150 4.226311 2.907009 2.181019 3.238335 15 O 4.918955 4.189819 2.877047 2.389829 3.523099 16 O 6.240942 5.055758 3.843975 4.189239 5.567981 17 S 5.025669 3.927315 2.745812 3.099441 4.414056 18 H 4.370798 3.157517 2.145781 2.914487 4.203803 19 H 4.858874 4.610619 3.443158 2.194067 2.690347 6 7 8 9 10 6 C 0.000000 7 H 4.837678 0.000000 8 H 2.159686 4.733955 0.000000 9 H 3.408967 2.421512 2.480309 0.000000 10 C 4.286639 1.105121 4.667557 2.734798 0.000000 11 C 3.810789 3.935720 5.389427 4.664968 2.850672 12 H 2.157656 5.551989 4.306577 4.979786 4.655600 13 H 1.088593 5.907179 2.486686 4.305865 5.375227 14 H 4.455063 4.034004 5.920631 4.999648 2.939705 15 O 4.652951 3.665569 5.969120 4.881377 2.730134 16 O 6.457055 3.045727 7.178525 5.267225 2.613870 17 S 5.225716 2.422548 5.966284 4.257684 1.843598 18 H 4.792210 1.753029 5.242470 3.353755 1.110786 19 H 4.077275 5.009791 5.929166 5.564782 3.939951 11 12 13 14 15 11 C 0.000000 12 H 2.751712 0.000000 13 H 4.688196 2.483724 0.000000 14 H 1.106656 3.449579 5.340943 0.000000 15 O 1.432200 3.828737 5.575596 2.083654 0.000000 16 O 3.490919 6.114397 7.509003 3.351568 2.579735 17 S 2.707393 5.030884 6.262680 3.003478 1.685392 18 H 3.028383 4.994738 5.859549 2.696088 3.167193 19 H 1.108735 2.457961 4.767575 1.803727 1.995012 16 17 18 19 16 O 0.000000 17 S 1.462445 0.000000 18 H 2.657333 2.447612 0.000000 19 H 4.328068 3.580428 4.127447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999602 0.6943256 0.5709813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592125008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000127 -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) = -0.785135047529E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-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 -0.000074349 0.000058050 0.000127996 2 6 -0.000089489 0.000021409 -0.000135069 3 6 -0.000007363 -0.000034551 -0.000200914 4 6 -0.000005740 -0.000028054 -0.000074412 5 6 0.000001130 0.000002825 0.000191583 6 6 -0.000070876 0.000055917 0.000298491 7 1 -0.000007423 0.000023770 -0.000048347 8 1 -0.000006672 0.000008276 0.000017150 9 1 -0.000011593 0.000007290 -0.000022697 10 6 0.000007737 -0.000158478 -0.000316479 11 6 0.000044900 -0.000051568 -0.000209439 12 1 0.000004702 -0.000004400 0.000026871 13 1 0.000008314 0.000001336 0.000046688 14 1 0.000010517 -0.000000513 -0.000023838 15 8 -0.000053454 -0.000173600 -0.000381242 16 8 -0.000288673 0.000318595 0.000579279 17 16 0.000547496 0.000000430 0.000200002 18 1 -0.000012669 -0.000041085 -0.000055789 19 1 0.000003503 -0.000005650 -0.000019834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579279 RMS 0.000160014 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 = 0.034696310 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.64412 # 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 -2.981195 -1.065662 -0.188234 2 6 0 -1.698099 -1.557812 0.059063 3 6 0 -0.634183 -0.669268 0.280257 4 6 0 -0.870709 0.719982 0.246467 5 6 0 -2.159114 1.205055 -0.005712 6 6 0 -3.213594 0.313862 -0.219168 7 1 0 0.848528 -2.248523 0.354542 8 1 0 -3.804122 -1.758870 -0.358337 9 1 0 -1.525238 -2.631982 0.083641 10 6 0 0.734159 -1.167728 0.555198 11 6 0 0.296254 1.649656 0.425415 12 1 0 -2.340497 2.278728 -0.040240 13 1 0 -4.215263 0.693041 -0.413833 14 1 0 0.694500 1.636548 1.457846 15 8 0 1.330265 1.281336 -0.494714 16 8 0 3.186484 -0.286004 0.371328 17 16 0 1.983813 -0.271033 -0.461035 18 1 0 0.986662 -1.054664 1.631194 19 1 0 0.074191 2.696982 0.137208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425918 1.403693 0.000000 4 C 2.798507 2.430645 1.409645 0.000000 5 C 2.421836 2.801815 2.433163 1.399600 0.000000 6 C 1.399305 2.424315 2.805234 2.422986 1.397039 7 H 4.044817 2.655127 2.167487 3.432124 4.593789 8 H 1.089350 2.156382 3.412265 3.887854 3.408115 9 H 2.155710 1.088268 2.164460 3.419150 3.890070 10 C 3.790378 2.512806 1.482031 2.496871 3.783616 11 C 4.300138 3.794668 2.502837 1.502704 2.532266 12 H 3.408422 3.891218 3.421243 2.161520 1.089434 13 H 2.160291 3.409705 3.893814 3.409218 2.157886 14 H 4.849974 4.229073 2.910137 2.181149 3.235939 15 O 4.918436 4.187889 2.874802 2.389299 3.524302 16 O 6.241894 5.057090 3.840922 4.181915 5.562449 17 S 5.035589 3.934816 2.749910 3.103379 4.421538 18 H 4.365126 3.151618 2.144924 2.918332 4.204962 19 H 4.857857 4.609814 3.442948 2.193924 2.689595 6 7 8 9 10 6 C 0.000000 7 H 4.836921 0.000000 8 H 2.159701 4.732348 0.000000 9 H 3.408848 2.419751 2.480118 0.000000 10 C 4.287133 1.105197 4.666904 2.733365 0.000000 11 C 3.810363 3.937745 5.389379 4.665520 2.854165 12 H 2.157548 5.551733 4.306459 4.979465 4.656836 13 H 1.088583 5.906369 2.486762 4.305752 5.375711 14 H 4.453658 4.041631 5.921569 5.003601 2.946237 15 O 4.653879 3.662406 5.968533 4.878776 2.730490 16 O 6.455194 3.052507 7.181248 5.271310 2.612498 17 S 5.235804 2.421674 5.976989 4.264293 1.843482 18 H 4.789453 1.753345 5.235051 3.345519 1.110994 19 H 4.076247 5.010474 5.928026 5.564072 3.942874 11 12 13 14 15 11 C 0.000000 12 H 2.750458 0.000000 13 H 4.687562 2.483692 0.000000 14 H 1.106655 3.444976 5.338461 0.000000 15 O 1.432297 3.830904 5.577232 2.083953 0.000000 16 O 3.478957 6.106944 7.507388 3.329672 2.579173 17 S 2.706048 5.037659 6.273772 2.997215 1.684669 18 H 3.040381 4.997518 5.856334 2.712569 3.177175 19 H 1.108723 2.457059 4.766428 1.803715 1.995269 16 17 18 19 16 O 0.000000 17 S 1.462693 0.000000 18 H 2.649022 2.446591 0.000000 19 H 4.317336 3.579618 4.139981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038474 0.6935803 0.5704709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581980195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.785929858855E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 -0.000062657 0.000051700 0.000118063 2 6 -0.000082511 0.000020835 -0.000120335 3 6 -0.000005799 -0.000031103 -0.000181410 4 6 -0.000006160 -0.000024915 -0.000069610 5 6 0.000006046 -0.000000098 0.000171790 6 6 -0.000059543 0.000048598 0.000270071 7 1 -0.000006836 0.000026526 -0.000043670 8 1 -0.000005270 0.000007490 0.000015875 9 1 -0.000010910 0.000007251 -0.000020266 10 6 0.000010078 -0.000145460 -0.000288022 11 6 0.000039880 -0.000045776 -0.000191567 12 1 0.000005022 -0.000004687 0.000024096 13 1 0.000009674 0.000000326 0.000042416 14 1 0.000009077 0.000000010 -0.000021768 15 8 -0.000040828 -0.000156776 -0.000338405 16 8 -0.000285493 0.000286485 0.000509655 17 16 0.000495459 0.000002735 0.000197245 18 1 -0.000012335 -0.000037852 -0.000055677 19 1 0.000003105 -0.000005290 -0.000018481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509655 RMS 0.000144785 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 = 0.039173887 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.91338 # 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 -2.984756 -1.063616 -0.183342 2 6 0 -1.700548 -1.557501 0.054200 3 6 0 -0.634319 -0.670754 0.272437 4 6 0 -0.869859 0.718684 0.243668 5 6 0 -2.159580 1.205608 0.001378 6 6 0 -3.216324 0.316201 -0.207741 7 1 0 0.845760 -2.252490 0.330458 8 1 0 -3.809268 -1.755602 -0.350682 9 1 0 -1.528526 -2.631913 0.073972 10 6 0 0.733540 -1.173565 0.542484 11 6 0 0.298060 1.648065 0.417375 12 1 0 -2.340157 2.279558 -0.028586 13 1 0 -4.218998 0.696868 -0.394093 14 1 0 0.699541 1.636881 1.448581 15 8 0 1.328695 1.276923 -0.505544 16 8 0 3.181270 -0.277022 0.390113 17 16 0 1.990294 -0.270966 -0.459436 18 1 0 0.983921 -1.072491 1.620381 19 1 0 0.075550 2.694894 0.127749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426238 1.403849 0.000000 4 C 2.798521 2.430423 1.409555 0.000000 5 C 2.421655 2.801476 2.433234 1.399707 0.000000 6 C 1.399326 2.424242 2.805602 2.423151 1.396955 7 H 4.043547 2.653868 2.167000 3.432019 4.593344 8 H 1.089342 2.156356 3.412546 3.887861 3.407958 9 H 2.155545 1.088276 2.164517 3.418938 3.889739 10 C 3.790071 2.512093 1.482154 2.498156 3.784627 11 C 4.300112 3.794995 2.503450 1.502651 2.531564 12 H 3.408265 3.890883 3.421234 2.161534 1.089438 13 H 2.160341 3.409653 3.894172 3.409391 2.157873 14 H 4.850763 4.231879 2.913362 2.181265 3.233414 15 O 4.918109 4.186118 2.872651 2.388847 3.525637 16 O 6.242392 5.058123 3.837654 4.174269 5.556436 17 S 5.045359 3.942247 2.753918 3.107127 4.428779 18 H 4.359346 3.145558 2.144073 2.922353 4.206246 19 H 4.856814 4.608990 3.442737 2.193773 2.688819 6 7 8 9 10 6 C 0.000000 7 H 4.836152 0.000000 8 H 2.159718 4.730764 0.000000 9 H 3.408725 2.418053 2.479927 0.000000 10 C 4.287618 1.105273 4.666220 2.731890 0.000000 11 C 3.809925 3.939779 5.389342 4.666107 2.857777 12 H 2.157437 5.551436 4.306338 4.979138 4.658089 13 H 1.088572 5.905545 2.486840 4.305637 5.376181 14 H 4.452145 4.049541 5.922469 5.007637 2.953095 15 O 4.654983 3.659081 5.968152 4.876324 2.730835 16 O 6.452794 3.059516 7.183494 5.275190 2.611204 17 S 5.245664 2.420811 5.987561 4.270912 1.843356 18 H 4.786706 1.753678 5.227465 3.336999 1.111202 19 H 4.075189 5.011080 5.926855 5.563346 3.945875 11 12 13 14 15 11 C 0.000000 12 H 2.749155 0.000000 13 H 4.686904 2.483656 0.000000 14 H 1.106661 3.440177 5.335831 0.000000 15 O 1.432387 3.833176 5.579048 2.084228 0.000000 16 O 3.466930 6.098980 7.505158 3.307923 2.578562 17 S 2.704651 5.044166 6.284607 2.991062 1.683983 18 H 3.052713 5.000482 5.853128 2.729667 3.187189 19 H 1.108713 2.456132 4.765246 1.803705 1.995513 16 17 18 19 16 O 0.000000 17 S 1.462940 0.000000 18 H 2.640960 2.445582 0.000000 19 H 4.306578 3.578737 4.152864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074339 0.6928827 0.5699999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582562564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.786643370587E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051554 0.000045384 0.000108217 2 6 -0.000075738 0.000020251 -0.000105758 3 6 -0.000004404 -0.000027807 -0.000162092 4 6 -0.000006987 -0.000021754 -0.000064695 5 6 0.000010179 -0.000002825 0.000152076 6 6 -0.000049074 0.000041650 0.000241771 7 1 -0.000006266 0.000029416 -0.000038864 8 1 -0.000003896 0.000006723 0.000014626 9 1 -0.000010220 0.000007170 -0.000017852 10 6 0.000012332 -0.000132428 -0.000259472 11 6 0.000034793 -0.000040204 -0.000173323 12 1 0.000005250 -0.000004914 0.000021330 13 1 0.000010921 -0.000000623 0.000038160 14 1 0.000007683 0.000000439 -0.000019679 15 8 -0.000029257 -0.000139883 -0.000296740 16 8 -0.000279577 0.000254061 0.000441418 17 16 0.000445122 0.000004823 0.000193598 18 1 -0.000012023 -0.000034534 -0.000055702 19 1 0.000002717 -0.000004944 -0.000017019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445122 RMS 0.000129870 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044748919 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.18264 # 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 -2.988238 -1.061609 -0.178324 2 6 0 -1.702978 -1.557192 0.049436 3 6 0 -0.634429 -0.672235 0.264585 4 6 0 -0.868941 0.717376 0.240765 5 6 0 -2.159919 1.206112 0.008387 6 6 0 -3.218910 0.318478 -0.196290 7 1 0 0.842997 -2.256308 0.305875 8 1 0 -3.814329 -1.752383 -0.342805 9 1 0 -1.531833 -2.631829 0.064478 10 6 0 0.732936 -1.179443 0.529575 11 6 0 0.299853 1.646541 0.409237 12 1 0 -2.339655 2.280324 -0.017076 13 1 0 -4.222528 0.700606 -0.374322 14 1 0 0.704391 1.637455 1.439281 15 8 0 1.327327 1.272573 -0.516189 16 8 0 3.175658 -0.268095 0.408808 17 16 0 1.996692 -0.270849 -0.457760 18 1 0 0.981171 -1.090678 1.609263 19 1 0 0.076855 2.692816 0.118015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.426561 1.404006 0.000000 4 C 2.798543 2.430203 1.409462 0.000000 5 C 2.421473 2.801130 2.433299 1.399817 0.000000 6 C 1.399347 2.424164 2.805969 2.423323 1.396871 7 H 4.042291 2.652643 2.166513 3.431876 4.592859 8 H 1.089335 2.156329 3.412830 3.887876 3.407801 9 H 2.155379 1.088284 2.164575 3.418725 3.889400 10 C 3.789742 2.511355 1.482284 2.499469 3.785647 11 C 4.300098 3.795351 2.504103 1.502600 2.530837 12 H 3.408104 3.890541 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894528 3.409569 2.157860 14 H 4.851505 4.234721 2.916680 2.181366 3.230756 15 O 4.917993 4.184524 2.870605 2.388475 3.527107 16 O 6.242436 5.058854 3.834174 4.166314 5.549956 17 S 5.054989 3.949618 2.757841 3.110687 4.435777 18 H 4.353450 3.139323 2.143227 2.926562 4.207672 19 H 4.855750 4.608152 3.442524 2.193617 2.688022 6 7 8 9 10 6 C 0.000000 7 H 4.835368 0.000000 8 H 2.159736 4.729208 0.000000 9 H 3.408598 2.416424 2.479736 0.000000 10 C 4.288092 1.105348 4.665504 2.730370 0.000000 11 C 3.809476 3.941818 5.389318 4.666732 2.861509 12 H 2.157324 5.551090 4.306215 4.978802 4.659359 13 H 1.088561 5.904706 2.486921 4.305520 5.376638 14 H 4.450515 4.057735 5.923315 5.011743 2.960286 15 O 4.656276 3.655594 5.968002 4.874046 2.731173 16 O 6.449862 3.066740 7.185259 5.278852 2.609987 17 S 5.255300 2.419959 5.998010 4.277552 1.843218 18 H 4.783976 1.754026 5.219698 3.328168 1.111407 19 H 4.074105 5.011596 5.925661 5.562606 3.948951 11 12 13 14 15 11 C 0.000000 12 H 2.747803 0.000000 13 H 4.686223 2.483615 0.000000 14 H 1.106673 3.435181 5.333045 0.000000 15 O 1.432470 3.835548 5.581054 2.084479 0.000000 16 O 3.454865 6.090525 7.502322 3.286360 2.577907 17 S 2.703208 5.050404 6.295187 2.985034 1.683334 18 H 3.065393 5.003651 5.849940 2.747401 3.197237 19 H 1.108705 2.455181 4.764030 1.803699 1.995742 16 17 18 19 16 O 0.000000 17 S 1.463185 0.000000 18 H 2.633156 2.444583 0.000000 19 H 4.295828 3.577793 4.166106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107132 0.6922315 0.5695663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592391405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.787276711517E-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=1.25D-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=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040983 0.000039161 0.000098273 2 6 -0.000069145 0.000019667 -0.000091529 3 6 -0.000003139 -0.000024644 -0.000142937 4 6 -0.000008161 -0.000018595 -0.000059526 5 6 0.000013541 -0.000005319 0.000132684 6 6 -0.000039432 0.000035121 0.000213693 7 1 -0.000005712 0.000032426 -0.000033907 8 1 -0.000002551 0.000005982 0.000013367 9 1 -0.000009522 0.000007049 -0.000015495 10 6 0.000014491 -0.000119424 -0.000230739 11 6 0.000029730 -0.000034898 -0.000154798 12 1 0.000005392 -0.000005086 0.000018607 13 1 0.000012050 -0.000001507 0.000033932 14 1 0.000006357 0.000000776 -0.000017597 15 8 -0.000018926 -0.000123189 -0.000256573 16 8 -0.000271067 0.000221741 0.000374757 17 16 0.000396459 0.000006476 0.000189091 18 1 -0.000011731 -0.000031118 -0.000055845 19 1 0.000002349 -0.000004618 -0.000015458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396459 RMS 0.000115339 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 = 0.051805011 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.45189 # 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 -2.991640 -1.059645 -0.173167 2 6 0 -1.705387 -1.556887 0.044789 3 6 0 -0.634512 -0.673709 0.256698 4 6 0 -0.867957 0.716062 0.237750 5 6 0 -2.160133 1.206566 0.015299 6 6 0 -3.221353 0.320690 -0.184822 7 1 0 0.840238 -2.259961 0.280764 8 1 0 -3.819307 -1.749221 -0.334679 9 1 0 -1.535161 -2.631733 0.055186 10 6 0 0.732348 -1.185360 0.516458 11 6 0 0.301625 1.645088 0.401004 12 1 0 -2.338994 2.281025 -0.005739 13 1 0 -4.225854 0.704249 -0.354534 14 1 0 0.709035 1.638274 1.429954 15 8 0 1.326167 1.268299 -0.526639 16 8 0 3.169654 -0.259248 0.427410 17 16 0 2.003006 -0.270676 -0.456006 18 1 0 0.978416 -1.109238 1.597816 19 1 0 0.078096 2.690750 0.108012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426887 1.404166 0.000000 4 C 2.798574 2.429983 1.409368 0.000000 5 C 2.421288 2.800774 2.433357 1.399929 0.000000 6 C 1.399367 2.424080 2.806334 2.423501 1.396786 7 H 4.041052 2.651454 2.166025 3.431689 4.592332 8 H 1.089327 2.156303 3.413117 3.887900 3.407642 9 H 2.155212 1.088293 2.164633 3.418512 3.889052 10 C 3.789389 2.510589 1.482420 2.500811 3.786677 11 C 4.300099 3.795738 2.504795 1.502552 2.530084 12 H 3.407940 3.890189 3.421196 2.161561 1.089447 13 H 2.160440 3.409537 3.894882 3.409753 2.157846 14 H 4.852191 4.237590 2.920087 2.181450 3.227963 15 O 4.918102 4.183125 2.868672 2.388187 3.528711 16 O 6.242024 5.059278 3.830483 4.158064 5.543020 17 S 5.064480 3.956932 2.761681 3.114061 4.442533 18 H 4.347434 3.132903 2.142387 2.930971 4.209252 19 H 4.854669 4.607302 3.442311 2.193455 2.687205 6 7 8 9 10 6 C 0.000000 7 H 4.834568 0.000000 8 H 2.159754 4.727683 0.000000 9 H 3.408467 2.414875 2.479545 0.000000 10 C 4.288558 1.105423 4.664755 2.728803 0.000000 11 C 3.809015 3.943853 5.389308 4.667395 2.865360 12 H 2.157207 5.550690 4.306090 4.978459 4.660650 13 H 1.088550 5.903849 2.487004 4.305401 5.377082 14 H 4.448761 4.066213 5.924097 5.015911 2.967815 15 O 4.657762 3.651938 5.968097 4.871958 2.731505 16 O 6.446403 3.074172 7.186540 5.282283 2.608845 17 S 5.264710 2.419114 6.008339 4.284219 1.843069 18 H 4.781271 1.754389 5.211742 3.319001 1.111612 19 H 4.072996 5.012011 5.924447 5.561854 3.952101 11 12 13 14 15 11 C 0.000000 12 H 2.746402 0.000000 13 H 4.685518 2.483570 0.000000 14 H 1.106692 3.429989 5.330096 0.000000 15 O 1.432543 3.838015 5.583253 2.084704 0.000000 16 O 3.442787 6.081595 7.498886 3.265015 2.577218 17 S 2.701725 5.056370 6.305511 2.979143 1.682720 18 H 3.078428 5.007043 5.846779 2.765785 3.207324 19 H 1.108701 2.454208 4.762785 1.803696 1.995954 16 17 18 19 16 O 0.000000 17 S 1.463428 0.000000 18 H 2.625616 2.443596 0.000000 19 H 4.285118 3.576792 4.179714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136789 0.6916261 0.5691687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610325339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.787831252698E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030937 0.000033105 0.000088089 2 6 -0.000062689 0.000019096 -0.000077809 3 6 -0.000001990 -0.000021635 -0.000123961 4 6 -0.000009635 -0.000015437 -0.000054028 5 6 0.000016179 -0.000007556 0.000113834 6 6 -0.000030601 0.000029027 0.000185948 7 1 -0.000005178 0.000035537 -0.000028787 8 1 -0.000001237 0.000005273 0.000012075 9 1 -0.000008812 0.000006897 -0.000013219 10 6 0.000016550 -0.000106508 -0.000201781 11 6 0.000024775 -0.000029895 -0.000136101 12 1 0.000005450 -0.000005204 0.000015961 13 1 0.000013059 -0.000002322 0.000029751 14 1 0.000005113 0.000001020 -0.000015547 15 8 -0.000009958 -0.000106930 -0.000218143 16 8 -0.000260136 0.000189907 0.000309853 17 16 0.000349495 0.000007535 0.000183766 18 1 -0.000011457 -0.000027595 -0.000056090 19 1 0.000002007 -0.000004316 -0.000013810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349495 RMS 0.000101270 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 = 0.060918705 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.72115 # 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 -2.994960 -1.057730 -0.167859 2 6 0 -1.707776 -1.556587 0.040270 3 6 0 -0.634570 -0.675173 0.248780 4 6 0 -0.866909 0.714741 0.234621 5 6 0 -2.160226 1.206970 0.022103 6 6 0 -3.223652 0.322833 -0.173342 7 1 0 0.837484 -2.263429 0.255106 8 1 0 -3.824198 -1.746123 -0.326286 9 1 0 -1.538504 -2.631628 0.046119 10 6 0 0.731776 -1.191310 0.503121 11 6 0 0.303372 1.643710 0.392681 12 1 0 -2.338179 2.281662 0.005406 13 1 0 -4.228975 0.707793 -0.334742 14 1 0 0.713465 1.639338 1.420606 15 8 0 1.325219 1.264115 -0.536889 16 8 0 3.163259 -0.250502 0.445915 17 16 0 2.009237 -0.270445 -0.454174 18 1 0 0.975657 -1.128180 1.586019 19 1 0 0.079269 2.688701 0.097747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427217 1.404328 0.000000 4 C 2.798615 2.429766 1.409271 0.000000 5 C 2.421102 2.800409 2.433408 1.400043 0.000000 6 C 1.399387 2.423991 2.806698 2.423688 1.396700 7 H 4.039831 2.650307 2.165534 3.431454 4.591757 8 H 1.089320 2.156277 3.413409 3.887933 3.407482 9 H 2.155043 1.088302 2.164691 3.418298 3.888696 10 C 3.789014 2.509795 1.482561 2.502183 3.787718 11 C 4.300114 3.796157 2.505526 1.502506 2.529306 12 H 3.407773 3.889830 3.421167 2.161576 1.089453 13 H 2.160489 3.409472 3.895234 3.409943 2.157832 14 H 4.852815 4.240479 2.923582 2.181518 3.225035 15 O 4.918444 4.181929 2.866860 2.387984 3.530449 16 O 6.241154 5.059385 3.826579 4.149530 5.535642 17 S 5.073833 3.964192 2.765440 3.117250 4.449047 18 H 4.341296 3.126289 2.141554 2.935590 4.211000 19 H 4.853574 4.606442 3.442096 2.193286 2.686371 6 7 8 9 10 6 C 0.000000 7 H 4.833751 0.000000 8 H 2.159774 4.726193 0.000000 9 H 3.408333 2.413413 2.479355 0.000000 10 C 4.289015 1.105498 4.663972 2.727185 0.000000 11 C 3.808543 3.945876 5.389314 4.668097 2.869331 12 H 2.157087 5.550228 4.305963 4.978108 4.661960 13 H 1.088539 5.902973 2.487091 4.305279 5.377515 14 H 4.446880 4.074967 5.924808 5.020132 2.975681 15 O 4.659443 3.648110 5.968448 4.870074 2.731832 16 O 6.442424 3.081803 7.187331 5.285468 2.607777 17 S 5.273895 2.418278 6.018549 4.290914 1.842908 18 H 4.778597 1.754768 5.203592 3.309480 1.111814 19 H 4.071868 5.012310 5.923218 5.561093 3.955323 11 12 13 14 15 11 C 0.000000 12 H 2.744951 0.000000 13 H 4.684790 2.483520 0.000000 14 H 1.106718 3.424602 5.326981 0.000000 15 O 1.432607 3.840569 5.585645 2.084904 0.000000 16 O 3.430718 6.072209 7.494857 3.243919 2.576501 17 S 2.700209 5.062063 6.315576 2.973398 1.682141 18 H 3.091827 5.010675 5.843656 2.784826 3.217453 19 H 1.108700 2.453214 4.761513 1.803697 1.996147 16 17 18 19 16 O 0.000000 17 S 1.463668 0.000000 18 H 2.618350 2.442618 0.000000 19 H 4.274475 3.575744 4.193691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163248 0.6910659 0.5688063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635530091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000305 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) = -0.788308603737E-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=8.84D-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=6.05D-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=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-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 -0.000021425 0.000027281 0.000077584 2 6 -0.000056362 0.000018547 -0.000064743 3 6 -0.000000940 -0.000018796 -0.000105201 4 6 -0.000011361 -0.000012295 -0.000048168 5 6 0.000018138 -0.000009519 0.000095701 6 6 -0.000022570 0.000023384 0.000158655 7 1 -0.000004664 0.000038726 -0.000023494 8 1 0.000000041 0.000004601 0.000010734 9 1 -0.000008094 0.000006718 -0.000011047 10 6 0.000018510 -0.000093744 -0.000172604 11 6 0.000019995 -0.000025232 -0.000117340 12 1 0.000005430 -0.000005275 0.000013419 13 1 0.000013945 -0.000003064 0.000025635 14 1 0.000003960 0.000001171 -0.000013546 15 8 -0.000002422 -0.000091296 -0.000181632 16 8 -0.000246956 0.000158900 0.000246890 17 16 0.000304277 0.000007896 0.000177668 18 1 -0.000011202 -0.000023962 -0.000056421 19 1 0.000001700 -0.000004041 -0.000012089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304277 RMS 0.000087761 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072978788 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.99041 # 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 -2.998197 -1.055866 -0.162394 2 6 0 -1.710139 -1.556294 0.035892 3 6 0 -0.634601 -0.676625 0.240833 4 6 0 -0.865802 0.713418 0.231375 5 6 0 -2.160200 1.207325 0.028791 6 6 0 -3.225809 0.324907 -0.161858 7 1 0 0.834734 -2.266692 0.228884 8 1 0 -3.828997 -1.743093 -0.317611 9 1 0 -1.541857 -2.631516 0.037298 10 6 0 0.731221 -1.197287 0.489558 11 6 0 0.305092 1.642409 0.384274 12 1 0 -2.337214 2.282235 0.016343 13 1 0 -4.231892 0.711236 -0.314961 14 1 0 0.717673 1.640649 1.411245 15 8 0 1.324482 1.260028 -0.546934 16 8 0 3.156478 -0.241877 0.464320 17 16 0 2.015384 -0.270154 -0.452263 18 1 0 0.972900 -1.147508 1.573849 19 1 0 0.080367 2.686671 0.087227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427550 1.404493 0.000000 4 C 2.798665 2.429550 1.409171 0.000000 5 C 2.420913 2.800035 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807059 2.423882 1.396613 7 H 4.038633 2.649206 2.165041 3.431164 4.591128 8 H 1.089312 2.156250 3.413704 3.887975 3.407321 9 H 2.154872 1.088312 2.164749 3.418084 3.888331 10 C 3.788614 2.508972 1.482708 2.503584 3.788770 11 C 4.300145 3.796608 2.506295 1.502463 2.528504 12 H 3.407604 3.889462 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895583 3.410139 2.157817 14 H 4.853372 4.243385 2.927160 2.181569 3.221972 15 O 4.919023 4.180943 2.865171 2.387864 3.532315 16 O 6.239821 5.059171 3.822464 4.140724 5.527833 17 S 5.083046 3.971395 2.769119 3.120258 4.455318 18 H 4.335037 3.119474 2.140729 2.940426 4.212928 19 H 4.852468 4.605573 3.441879 2.193113 2.685521 6 7 8 9 10 6 C 0.000000 7 H 4.832915 0.000000 8 H 2.159796 4.724743 0.000000 9 H 3.408195 2.412051 2.479166 0.000000 10 C 4.289464 1.105573 4.663155 2.725516 0.000000 11 C 3.808061 3.947877 5.389337 4.668838 2.873420 12 H 2.156963 5.549699 4.305834 4.977749 4.663293 13 H 1.088529 5.902078 2.487179 4.305156 5.377936 14 H 4.444871 4.083992 5.925441 5.024400 2.983885 15 O 4.661317 3.644104 5.969059 4.868402 2.732155 16 O 6.437929 3.089627 7.187623 5.288390 2.606782 17 S 5.282852 2.417448 6.028637 4.297635 1.842736 18 H 4.775964 1.755162 5.195243 3.299586 1.112013 19 H 4.070721 5.012478 5.921978 5.560325 3.958612 11 12 13 14 15 11 C 0.000000 12 H 2.743452 0.000000 13 H 4.684040 2.483466 0.000000 14 H 1.106751 3.419023 5.323700 0.000000 15 O 1.432662 3.843203 5.588226 2.085079 0.000000 16 O 3.418676 6.062382 7.490241 3.223095 2.575765 17 S 2.698664 5.067484 6.325380 2.967808 1.681596 18 H 3.105591 5.014561 5.840581 2.804532 3.227625 19 H 1.108702 2.452202 4.760218 1.803703 1.996320 16 17 18 19 16 O 0.000000 17 S 1.463906 0.000000 18 H 2.611367 2.441650 0.000000 19 H 4.263924 3.574654 4.208038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186454 0.6905509 0.5684784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667436430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.788710606598E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-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 -0.000012453 0.000021735 0.000066735 2 6 -0.000050182 0.000018023 -0.000052447 3 6 0.000000016 -0.000016135 -0.000086707 4 6 -0.000013284 -0.000009193 -0.000041936 5 6 0.000019456 -0.000011207 0.000078412 6 6 -0.000015336 0.000018205 0.000131924 7 1 -0.000004167 0.000041971 -0.000018030 8 1 0.000001276 0.000003972 0.000009327 9 1 -0.000007369 0.000006520 -0.000009002 10 6 0.000020374 -0.000081196 -0.000143269 11 6 0.000015447 -0.000020947 -0.000098637 12 1 0.000005341 -0.000005302 0.000010990 13 1 0.000014708 -0.000003733 0.000021628 14 1 0.000002902 0.000001227 -0.000011612 15 8 0.000003688 -0.000076475 -0.000147160 16 8 -0.000231689 0.000129010 0.000186073 17 16 0.000260812 0.000007539 0.000170838 18 1 -0.000010970 -0.000020218 -0.000056822 19 1 0.000001429 -0.000003796 -0.000010306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260812 RMS 0.000074933 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 = 0.089447150 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 14.25967 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001356 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 -14.25967 2 -0.07510 -13.99041 3 -0.07506 -13.72115 4 -0.07500 -13.45189 5 -0.07494 -13.18264 6 -0.07487 -12.91338 7 -0.07479 -12.64412 8 -0.07470 -12.37487 9 -0.07460 -12.10561 10 -0.07450 -11.83636 11 -0.07439 -11.56710 12 -0.07426 -11.29785 13 -0.07413 -11.02859 14 -0.07400 -10.75934 15 -0.07385 -10.49009 16 -0.07370 -10.22085 17 -0.07353 -9.95161 18 -0.07336 -9.68238 19 -0.07318 -9.41316 20 -0.07298 -9.14395 21 -0.07278 -8.87475 22 -0.07257 -8.60555 23 -0.07234 -8.33637 24 -0.07209 -8.06720 25 -0.07183 -7.79804 26 -0.07155 -7.52892 27 -0.07125 -7.25985 28 -0.07092 -6.99086 29 -0.07056 -6.72196 30 -0.07014 -6.45314 31 -0.06967 -6.18434 32 -0.06911 -5.91550 33 -0.06845 -5.64660 34 -0.06767 -5.37770 35 -0.06674 -5.10890 36 -0.06563 -4.84036 37 -0.06426 -4.57212 38 -0.06253 -4.30392 39 -0.06030 -4.03576 40 -0.05742 -3.76771 41 -0.05367 -3.49926 42 -0.04899 -3.23036 43 -0.04347 -2.96124 44 -0.03734 -2.69205 45 -0.03090 -2.42283 46 -0.02447 -2.15359 47 -0.01835 -1.88436 48 -0.01287 -1.61512 49 -0.00829 -1.34589 50 -0.00479 -1.07667 51 -0.00238 -0.80747 52 -0.00092 -0.53830 53 -0.00020 -0.26918 54 0.00000 0.00000 55 -0.00015 0.26918 56 -0.00050 0.53834 57 -0.00098 0.80753 58 -0.00151 1.07675 59 -0.00207 1.34596 60 -0.00262 1.61518 61 -0.00315 1.88441 62 -0.00365 2.15363 63 -0.00411 2.42286 64 -0.00455 2.69209 65 -0.00494 2.96132 66 -0.00531 3.23056 67 -0.00564 3.49980 68 -0.00595 3.76905 69 -0.00623 4.03829 70 -0.00649 4.30754 71 -0.00673 4.57679 72 -0.00695 4.84604 73 -0.00716 5.11529 74 -0.00734 5.38455 75 -0.00752 5.65380 76 -0.00768 5.92306 77 -0.00784 6.19231 78 -0.00798 6.46157 79 -0.00811 6.73083 80 -0.00823 7.00008 81 -0.00835 7.26934 82 -0.00846 7.53859 83 -0.00856 7.80785 84 -0.00865 8.07709 85 -0.00874 8.34634 86 -0.00882 8.61558 87 -0.00890 8.88482 88 -0.00897 9.15405 89 -0.00904 9.42328 90 -0.00910 9.69252 91 -0.00917 9.96175 92 -0.00922 10.23099 93 -0.00928 10.50022 94 -0.00933 10.76946 95 -0.00938 11.03870 96 -0.00943 11.30794 97 -0.00948 11.57717 98 -0.00952 11.84640 99 -0.00956 12.11563 -------------------------------------------------------------------------- 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 -2.998197 -1.055866 -0.162394 2 6 0 -1.710139 -1.556294 0.035892 3 6 0 -0.634601 -0.676625 0.240833 4 6 0 -0.865802 0.713418 0.231375 5 6 0 -2.160200 1.207325 0.028791 6 6 0 -3.225809 0.324907 -0.161858 7 1 0 0.834734 -2.266692 0.228884 8 1 0 -3.828997 -1.743093 -0.317611 9 1 0 -1.541857 -2.631516 0.037298 10 6 0 0.731221 -1.197287 0.489558 11 6 0 0.305092 1.642409 0.384274 12 1 0 -2.337214 2.282235 0.016343 13 1 0 -4.231892 0.711236 -0.314961 14 1 0 0.717673 1.640649 1.411245 15 8 0 1.324482 1.260028 -0.546934 16 8 0 3.156478 -0.241877 0.464320 17 16 0 2.015384 -0.270154 -0.452263 18 1 0 0.972900 -1.147508 1.573849 19 1 0 0.080367 2.686671 0.087227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427550 1.404493 0.000000 4 C 2.798665 2.429550 1.409171 0.000000 5 C 2.420913 2.800035 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807059 2.423882 1.396613 7 H 4.038633 2.649206 2.165041 3.431164 4.591128 8 H 1.089312 2.156250 3.413704 3.887975 3.407321 9 H 2.154872 1.088312 2.164749 3.418084 3.888331 10 C 3.788614 2.508972 1.482708 2.503584 3.788770 11 C 4.300145 3.796608 2.506295 1.502463 2.528504 12 H 3.407604 3.889462 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895583 3.410139 2.157817 14 H 4.853372 4.243385 2.927160 2.181569 3.221972 15 O 4.919023 4.180943 2.865171 2.387864 3.532315 16 O 6.239821 5.059171 3.822464 4.140724 5.527833 17 S 5.083046 3.971395 2.769119 3.120258 4.455318 18 H 4.335037 3.119474 2.140729 2.940426 4.212928 19 H 4.852468 4.605573 3.441879 2.193113 2.685521 6 7 8 9 10 6 C 0.000000 7 H 4.832915 0.000000 8 H 2.159796 4.724743 0.000000 9 H 3.408195 2.412051 2.479166 0.000000 10 C 4.289464 1.105573 4.663155 2.725516 0.000000 11 C 3.808061 3.947877 5.389337 4.668838 2.873420 12 H 2.156963 5.549699 4.305834 4.977749 4.663293 13 H 1.088529 5.902078 2.487179 4.305156 5.377936 14 H 4.444871 4.083992 5.925441 5.024400 2.983885 15 O 4.661317 3.644104 5.969059 4.868402 2.732155 16 O 6.437929 3.089627 7.187623 5.288390 2.606782 17 S 5.282852 2.417448 6.028637 4.297635 1.842736 18 H 4.775964 1.755162 5.195243 3.299586 1.112013 19 H 4.070721 5.012478 5.921978 5.560325 3.958612 11 12 13 14 15 11 C 0.000000 12 H 2.743452 0.000000 13 H 4.684040 2.483466 0.000000 14 H 1.106751 3.419023 5.323700 0.000000 15 O 1.432662 3.843203 5.588226 2.085079 0.000000 16 O 3.418676 6.062382 7.490241 3.223095 2.575765 17 S 2.698664 5.067484 6.325380 2.967808 1.681596 18 H 3.105591 5.014561 5.840581 2.804532 3.227625 19 H 1.108702 2.452202 4.760218 1.803703 1.996320 16 17 18 19 16 O 0.000000 17 S 1.463906 0.000000 18 H 2.611367 2.441650 0.000000 19 H 4.263924 3.574654 4.208038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186454 0.6905509 0.5684784 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15698 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 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110838 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102348 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123433 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167083 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810687 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846067 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018022 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850884 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863604 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562154 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699608 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779397 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792094 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845719 Mulliken charges: 1 1 C -0.110838 2 C -0.206676 3 C 0.092981 4 C -0.102348 5 C -0.123433 6 C -0.167083 7 H 0.189313 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018022 12 H 0.149116 13 H 0.151022 14 H 0.136396 15 O -0.562154 16 O -0.699608 17 S 1.220603 18 H 0.207906 19 H 0.154281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052743 3 C 0.092981 4 C -0.102348 5 C 0.025682 6 C -0.016061 10 C -0.214183 11 C 0.272654 15 O -0.562154 16 O -0.699608 17 S 1.220603 APT charges: 1 1 C -0.110838 2 C -0.206676 3 C 0.092981 4 C -0.102348 5 C -0.123433 6 C -0.167083 7 H 0.189313 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018022 12 H 0.149116 13 H 0.151022 14 H 0.136396 15 O -0.562154 16 O -0.699608 17 S 1.220603 18 H 0.207906 19 H 0.154281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052743 3 C 0.092981 4 C -0.102348 5 C 0.025682 6 C -0.016061 10 C -0.214183 11 C 0.272654 15 O -0.562154 16 O -0.699608 17 S 1.220603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0453 Y= -0.9982 Z= -0.6136 Tot= 4.2116 N-N= 3.410667436430D+02 E-N=-6.103376908371D+02 KE=-3.436848017681D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.395 -5.621 95.101 11.358 -2.425 30.588 This type of calculation cannot be archived. ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 13 minutes 5.9 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 14 12:17:25 2017.