Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040949/Gau-24802.inp" -scrdir="/home/scan-user-1/run/10040949/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24803. 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 17-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.488588.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4703 0.86634 0. C -0.4703 2.32618 0. C 0.6753 3.00984 0.58648 C 1.72649 2.32025 1.09171 C 1.72649 0.87227 1.09171 C 0.6753 0.18268 0.58648 H 0.65756 4.09959 0.58632 H 2.59324 2.82809 1.51353 H 2.59324 0.36443 1.51353 H 0.65756 -0.90707 0.58632 C -1.61151 0.18305 -0.34558 H -2.30389 0.504 -1.11808 H -1.7279 -0.86931 -0.1131 C -1.6115 3.00947 -0.34558 H -2.30389 2.68853 -1.11807 H -1.7279 4.06183 -0.11309 S -2.93713 1.59626 1.01574 O -4.25209 1.59626 0.46481 O -2.54817 1.59626 2.38551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470297 0.866337 0.000000 2 6 0 -0.470297 2.326183 0.000001 3 6 0 0.675302 3.009840 0.586482 4 6 0 1.726490 2.320252 1.091711 5 6 0 1.726490 0.872268 1.091711 6 6 0 0.675301 0.182680 0.586482 7 1 0 0.657561 4.099587 0.586324 8 1 0 2.593239 2.828087 1.513533 9 1 0 2.593239 0.364432 1.513532 10 1 0 0.657560 -0.907067 0.586323 11 6 0 -1.611505 0.183053 -0.345576 12 1 0 -2.303890 0.503996 -1.118075 13 1 0 -1.727903 -0.869311 -0.113096 14 6 0 -1.611504 3.009469 -0.345575 15 1 0 -2.303890 2.688526 -1.118074 16 1 0 -1.727902 4.061832 -0.113094 17 16 0 -2.937126 1.596260 1.015736 18 8 0 -4.252093 1.596260 0.464809 19 8 0 -2.548166 1.596259 2.385513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500193 1.457307 0.000000 4 C 2.851592 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354912 7 H 3.474154 2.181926 1.089891 2.136366 3.437094 8 H 3.940114 3.453685 2.137976 1.089534 2.180462 9 H 3.453685 3.940114 3.396482 2.180463 1.089534 10 H 2.181925 3.474153 3.916947 3.437094 2.136366 11 C 1.374284 2.452506 3.753524 4.216115 3.699057 12 H 2.177945 2.816473 4.249747 4.942257 4.611154 13 H 2.146354 3.435920 4.616559 4.853628 4.051850 14 C 2.452507 1.374284 2.469456 3.699056 4.216115 15 H 2.816474 2.177946 3.447367 4.611154 4.942257 16 H 3.435920 2.146355 2.715048 4.051849 4.853627 17 S 2.765819 2.765818 3.902833 4.720090 4.720090 18 O 3.879538 3.879538 5.127595 6.054802 6.054802 19 O 3.246690 3.246690 3.952906 4.524464 4.524464 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396482 2.494650 0.000000 9 H 2.137976 4.307894 2.463655 0.000000 10 H 1.089891 5.006654 4.307894 2.494650 0.000000 11 C 2.469456 4.621292 5.303995 4.600984 2.684298 12 H 3.447367 4.960186 6.025664 5.561178 3.696790 13 H 2.715048 5.556039 5.915145 4.779154 2.486171 14 C 3.753524 2.684297 4.600983 5.303995 4.621292 15 H 4.249748 3.696790 5.561178 6.025665 4.960186 16 H 4.616558 2.486171 4.779153 5.915145 5.556039 17 S 3.902832 4.401456 5.687718 5.687718 4.401455 18 O 5.127594 5.512360 7.033903 7.033903 5.512359 19 O 3.952905 4.447518 5.358339 5.358339 4.447517 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084004 1.796585 0.000000 14 C 2.826416 2.711743 3.887484 0.000000 15 H 2.711742 2.184530 3.741650 1.085890 0.000000 16 H 3.887483 3.741650 4.931143 1.084004 1.796585 17 S 2.368036 2.479350 2.969095 2.368037 2.479350 18 O 3.102674 2.737528 3.575549 3.102675 2.737528 19 O 3.214550 3.678021 3.604846 3.214551 3.678021 16 17 18 19 16 H 0.000000 17 S 2.969095 0.000000 18 O 3.575550 1.425713 0.000000 19 O 3.604847 1.423931 2.567581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052779 0.7011203 0.6546369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116867331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173704094E-02 A.U. after 19 cycles NFock= 18 Conv=0.87D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.77D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844514 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659638 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672865 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643899 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 C -0.412627 12 H 0.175703 13 H 0.165884 14 C -0.412626 15 H 0.175703 16 H 0.165884 17 S 1.340362 18 O -0.672865 19 O -0.643899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 11 C -0.071040 14 C -0.071039 17 S 1.340362 18 O -0.672865 19 O -0.643899 APT charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 C -0.412627 12 H 0.175703 13 H 0.165884 14 C -0.412626 15 H 0.175703 16 H 0.165884 17 S 1.340362 18 O -0.672865 19 O -0.643899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 11 C -0.071040 14 C -0.071039 17 S 1.340362 18 O -0.672865 19 O -0.643899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116867331D+02 E-N=-6.035222940976D+02 KE=-3.434125147263D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005830 -0.000005078 -0.000002385 2 6 -0.000005666 0.000005617 -0.000002710 3 6 0.000002124 0.000000134 0.000002180 4 6 -0.000001214 0.000002764 -0.000000420 5 6 -0.000001943 -0.000003339 -0.000000785 6 6 0.000002999 0.000000114 0.000002314 7 1 0.000000064 0.000000059 -0.000000115 8 1 0.000000131 0.000000079 -0.000000037 9 1 0.000000058 0.000000011 -0.000000019 10 1 0.000000095 -0.000000039 -0.000000032 11 6 0.000009403 -0.000000809 -0.000004438 12 1 -0.000001010 0.000000277 0.000001476 13 1 -0.000000538 0.000000395 0.000000580 14 6 0.000009312 0.000000064 -0.000004559 15 1 -0.000000817 -0.000000160 0.000001665 16 1 -0.000000511 -0.000000085 0.000000625 17 16 -0.000005954 -0.000000006 0.000005251 18 8 -0.000000873 0.000000004 -0.000000183 19 8 0.000000170 -0.000000001 0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009403 RMS 0.000002889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701730 -0.727125 -0.663484 2 6 0 0.701730 0.727124 -0.663483 3 6 0 1.843978 1.412901 -0.080260 4 6 0 2.896774 0.722806 0.426034 5 6 0 2.896774 -0.722806 0.426034 6 6 0 1.843977 -1.412901 -0.080260 7 1 0 1.826514 2.502516 -0.080269 8 1 0 3.762676 1.232234 0.847599 9 1 0 3.762676 -1.232235 0.847598 10 1 0 1.826513 -2.502516 -0.080270 11 6 0 -0.453933 -1.404517 -0.998332 12 1 0 -1.125755 -1.095231 -1.794438 13 1 0 -0.572225 -2.455237 -0.758565 14 6 0 -0.453932 1.404519 -0.998331 15 1 0 -1.125755 1.095232 -1.794436 16 1 0 -0.572224 2.455238 -0.758563 17 16 0 -1.758993 0.000000 0.341453 18 8 0 -3.080202 0.000000 -0.198871 19 8 0 -1.379330 -0.000001 1.716063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454249 0.000000 3 C 2.494913 1.454362 0.000000 4 C 2.847379 2.450568 1.356814 0.000000 5 C 2.450569 2.847379 2.434329 1.445613 0.000000 6 C 1.454362 2.494912 2.825803 2.434330 1.356815 7 H 3.469273 2.181122 1.089755 2.137561 3.435768 8 H 3.935969 3.450783 2.138918 1.089505 2.179378 9 H 3.450783 3.935969 3.396921 2.179378 1.089505 10 H 2.181122 3.469273 3.915456 3.435769 2.137561 11 C 1.380775 2.447770 3.749813 4.216819 3.704158 12 H 2.180426 2.817754 4.248346 4.941305 4.609765 13 H 2.149041 3.429202 4.610925 4.851514 4.054448 14 C 2.447771 1.380776 2.474533 3.704157 4.216819 15 H 2.817754 2.180427 3.443636 4.609765 4.941305 16 H 3.429203 2.149041 2.717461 4.054447 4.851514 17 S 2.755679 2.755678 3.893011 4.712300 4.712300 18 O 3.879121 3.879121 5.124247 6.052866 6.052866 19 O 3.243727 3.243726 3.951302 4.524565 4.524565 6 7 8 9 10 6 C 0.000000 7 H 3.915456 0.000000 8 H 3.396921 2.494651 0.000000 9 H 2.138918 4.307903 2.464469 0.000000 10 H 1.089755 5.005032 4.307903 2.494651 0.000000 11 C 2.474534 4.616079 5.304688 4.606185 2.692373 12 H 3.443636 4.959642 6.024468 5.558407 3.692521 13 H 2.717461 5.549176 5.913424 4.781932 2.493244 14 C 3.749813 2.692372 4.606184 5.304688 4.616080 15 H 4.248346 3.692521 5.558407 6.024468 4.959642 16 H 4.610925 2.493244 4.781931 5.913423 5.549176 17 S 3.893010 4.392755 5.680089 5.680090 4.392754 18 O 5.124246 5.509311 7.031250 7.031250 5.509310 19 O 3.951300 4.445991 5.358438 5.358438 4.445989 11 12 13 14 15 11 C 0.000000 12 H 1.086640 0.000000 13 H 1.084202 1.796954 0.000000 14 C 2.809036 2.708114 3.869005 0.000000 15 H 2.708113 2.190463 3.739687 1.086641 0.000000 16 H 3.869004 3.739687 4.910475 1.084201 1.796955 17 S 2.338989 2.482448 2.940518 2.338991 2.482448 18 O 3.083682 2.750495 3.554067 3.083683 2.750495 19 O 3.193268 3.686114 3.578182 3.193269 3.686114 16 17 18 19 16 H 0.000000 17 S 2.940518 0.000000 18 O 3.554068 1.427425 0.000000 19 O 3.578183 1.426077 2.561237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207338 0.7029740 0.6560899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0025979564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 2.210619 -3.016494 -1.257225 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370021547064E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001042013 0.000967210 0.000636003 2 6 0.001042174 -0.000966668 0.000635683 3 6 -0.000520951 -0.000139303 -0.000490914 4 6 0.000229861 -0.000524526 -0.000003271 5 6 0.000229138 0.000523949 -0.000003635 6 6 -0.000520074 0.000139551 -0.000490775 7 1 -0.000018165 -0.000016586 -0.000015652 8 1 -0.000014837 0.000004717 -0.000004520 9 1 -0.000014913 -0.000004626 -0.000004504 10 1 -0.000018134 0.000016604 -0.000015569 11 6 -0.003544797 0.002003124 0.002769693 12 1 0.000362416 -0.000211919 -0.000126439 13 1 -0.000221869 0.000203108 0.000295022 14 6 -0.003544885 -0.002003866 0.002769565 15 1 0.000362611 0.000212042 -0.000126248 16 1 -0.000221841 -0.000202803 0.000295062 17 16 0.005021922 -0.000000028 -0.005389424 18 8 0.000665839 0.000000012 0.000506934 19 8 -0.000315508 0.000000008 -0.001237011 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389424 RMS 0.001404298 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 = 0.000004810 at pt 43 Maximum DWI gradient std dev = 0.055057170 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704694 -0.723809 -0.661236 2 6 0 0.704695 0.723810 -0.661235 3 6 0 1.842512 1.412146 -0.081965 4 6 0 2.897387 0.721190 0.425865 5 6 0 2.897387 -0.721191 0.425864 6 6 0 1.842511 -1.412146 -0.081965 7 1 0 1.825537 2.501596 -0.081220 8 1 0 3.762018 1.232681 0.847426 9 1 0 3.762017 -1.232682 0.847426 10 1 0 1.825536 -2.501596 -0.081220 11 6 0 -0.467048 -1.395683 -0.986124 12 1 0 -1.114949 -1.100664 -1.807482 13 1 0 -0.584120 -2.445666 -0.741890 14 6 0 -0.467047 1.395684 -0.986123 15 1 0 -1.114949 1.100666 -1.807481 16 1 0 -0.584119 2.445668 -0.741889 17 16 0 -1.751048 0.000000 0.332925 18 8 0 -3.078200 0.000000 -0.197266 19 8 0 -1.380359 -0.000001 1.712308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447619 0.000000 3 C 2.488471 1.450513 0.000000 4 C 2.842132 2.447385 1.359439 0.000000 5 C 2.447385 2.842131 2.433471 1.442381 0.000000 6 C 1.450513 2.488471 2.824293 2.433471 1.359439 7 H 3.463516 2.180190 1.089582 2.139122 3.433999 8 H 3.930794 3.447062 2.140206 1.089460 2.177823 9 H 3.447062 3.930794 3.397556 2.177823 1.089460 10 H 2.180190 3.463516 3.913779 3.433999 2.139122 11 C 1.389225 2.443518 3.746395 4.218328 3.710536 12 H 2.183347 2.820229 4.247140 4.940226 4.607676 13 H 2.152287 3.422444 4.605080 4.849075 4.056890 14 C 2.443518 1.389225 2.480290 3.710535 4.218327 15 H 2.820229 2.183347 3.438168 4.607676 4.940226 16 H 3.422445 2.152287 2.718860 4.056890 4.849074 17 S 2.746439 2.746439 3.883293 4.704966 4.704966 18 O 3.879363 3.879363 5.120630 6.051120 6.051119 19 O 3.241150 3.241150 3.949743 4.524839 4.524838 6 7 8 9 10 6 C 0.000000 7 H 3.913779 0.000000 8 H 3.397556 2.494492 0.000000 9 H 2.140206 4.307803 2.465362 0.000000 10 H 1.089582 5.003191 4.307803 2.494492 0.000000 11 C 2.480290 4.611244 5.306147 4.612317 2.701451 12 H 3.438168 4.960112 6.023109 5.554347 3.686332 13 H 2.718861 5.542412 5.911436 4.783949 2.499211 14 C 3.746395 2.701450 4.612317 5.306147 4.611244 15 H 4.247140 3.686331 5.554347 6.023109 4.960112 16 H 4.605080 2.499210 4.783948 5.911436 5.542412 17 S 3.883292 4.384228 5.672575 5.672575 4.384227 18 O 5.120630 5.506186 7.028475 7.028475 5.506185 19 O 3.949742 4.444378 5.358317 5.358317 4.444376 11 12 13 14 15 11 C 0.000000 12 H 1.086941 0.000000 13 H 1.084353 1.796190 0.000000 14 C 2.791366 2.706688 3.850886 0.000000 15 H 2.706688 2.201330 3.740820 1.086941 0.000000 16 H 3.850886 3.740820 4.891334 1.084353 1.796190 17 S 2.310082 2.489463 2.915173 2.310082 2.489463 18 O 3.064040 2.767419 3.535298 3.064041 2.767419 19 O 3.172318 3.697407 3.555047 3.172318 3.697407 16 17 18 19 16 H 0.000000 17 S 2.915174 0.000000 18 O 3.535300 1.429138 0.000000 19 O 3.555049 1.428323 2.555218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360053 0.7046813 0.6575015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2770107344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000057 0.000000 0.000048 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263638873702E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002107817 0.001975850 0.001447481 2 6 0.002107809 -0.001975800 0.001447437 3 6 -0.001056897 -0.000385353 -0.001119600 4 6 0.000484356 -0.001129330 -0.000036310 5 6 0.000484336 0.001129297 -0.000036316 6 6 -0.001056887 0.000385368 -0.001119618 7 1 -0.000045925 -0.000042681 -0.000039185 8 1 -0.000035982 0.000017573 -0.000004049 9 1 -0.000035984 -0.000017575 -0.000004046 10 1 -0.000045927 0.000042681 -0.000039188 11 6 -0.007996824 0.004961673 0.006700662 12 1 0.000713442 -0.000392532 -0.000447628 13 1 -0.000536506 0.000453504 0.000725899 14 6 -0.007996852 -0.004961714 0.006700654 15 1 0.000713447 0.000392533 -0.000447629 16 1 -0.000536511 -0.000453505 0.000725896 17 16 0.011912636 -0.000000011 -0.012763984 18 8 0.001569471 0.000000011 0.001176715 19 8 -0.000749017 0.000000010 -0.002867193 ------------------------------------------------------------------- Cartesian Forces: Max 0.012763984 RMS 0.003290389 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 = 0.000005562 at pt 69 Maximum DWI gradient std dev = 0.025489228 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708098 -0.720449 -0.658742 2 6 0 0.708098 0.720449 -0.658742 3 6 0 1.840866 1.411414 -0.083868 4 6 0 2.898147 0.719312 0.425758 5 6 0 2.898147 -0.719313 0.425758 6 6 0 1.840866 -1.411414 -0.083868 7 1 0 1.824590 2.500686 -0.082002 8 1 0 3.761262 1.233146 0.847432 9 1 0 3.761262 -1.233147 0.847432 10 1 0 1.824589 -2.500686 -0.082002 11 6 0 -0.480590 -1.386919 -0.974159 12 1 0 -1.102868 -1.107445 -1.820754 13 1 0 -0.595014 -2.436634 -0.726798 14 6 0 -0.480589 1.386920 -0.974158 15 1 0 -1.102868 1.107447 -1.820752 16 1 0 -0.595013 2.436635 -0.726796 17 16 0 -1.743283 0.000000 0.324601 18 8 0 -3.076159 0.000000 -0.195757 19 8 0 -1.381317 -0.000001 1.708627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440898 0.000000 3 C 2.481630 1.446056 0.000000 4 C 2.836436 2.443862 1.362559 0.000000 5 C 2.443862 2.836436 2.432603 1.438625 0.000000 6 C 1.446056 2.481630 2.822828 2.432603 1.362559 7 H 3.457585 2.179089 1.089395 2.140943 3.432016 8 H 3.925163 3.442852 2.141733 1.089404 2.175976 9 H 3.442852 3.925163 3.398373 2.175976 1.089404 10 H 2.179089 3.457585 3.912135 3.432016 2.140943 11 C 1.398802 2.439973 3.743320 4.220408 3.717705 12 H 2.186237 2.823308 4.245821 4.938824 4.604952 13 H 2.155927 3.416124 4.599385 4.846705 4.059526 14 C 2.439973 1.398802 2.486438 3.717704 4.220407 15 H 2.823308 2.186237 3.431434 4.604952 4.938824 16 H 3.416124 2.155927 2.719916 4.059525 4.846705 17 S 2.737750 2.737751 3.873637 4.697927 4.697927 18 O 3.879949 3.879949 5.116811 6.049465 6.049465 19 O 3.238693 3.238694 3.948113 4.525149 4.525149 6 7 8 9 10 6 C 0.000000 7 H 3.912135 0.000000 8 H 3.398373 2.494234 0.000000 9 H 2.141733 4.307674 2.466293 0.000000 10 H 1.089395 5.001372 4.307674 2.494234 0.000000 11 C 2.486438 4.606872 5.308130 4.618998 2.711138 12 H 3.431434 4.961036 6.021407 5.549304 3.678911 13 H 2.719916 5.536007 5.909537 4.785782 2.504864 14 C 3.743320 2.711138 4.618998 5.308129 4.606872 15 H 4.245821 3.678910 5.549304 6.021407 4.961036 16 H 4.599385 2.504863 4.785782 5.909536 5.536007 17 S 3.873636 4.375897 5.665158 5.665158 4.375896 18 O 5.116810 5.503064 7.025612 7.025612 5.503063 19 O 3.948112 4.442705 5.358024 5.358024 4.442703 11 12 13 14 15 11 C 0.000000 12 H 1.087225 0.000000 13 H 1.084519 1.794825 0.000000 14 C 2.773839 2.706624 3.833255 0.000000 15 H 2.706624 2.214892 3.743683 1.087225 0.000000 16 H 3.833255 3.743683 4.873268 1.084519 1.794825 17 S 2.281385 2.497821 2.891564 2.281385 2.497822 18 O 3.044082 2.785844 3.517850 3.044083 2.785844 19 O 3.151538 3.709514 3.533658 3.151539 3.709514 16 17 18 19 16 H 0.000000 17 S 2.891565 0.000000 18 O 3.517852 1.430850 0.000000 19 O 3.533660 1.430576 2.549347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511263 0.7063149 0.6588667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5413699020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610409397837E-03 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003433915 0.003028540 0.002538297 2 6 0.003433914 -0.003028515 0.002538281 3 6 -0.001728365 -0.000671261 -0.001964027 4 6 0.000842763 -0.001954734 -0.000063510 5 6 0.000842762 0.001954716 -0.000063506 6 6 -0.001728368 0.000671267 -0.001964041 7 1 -0.000077708 -0.000073185 -0.000057480 8 1 -0.000066518 0.000036103 0.000006924 9 1 -0.000066519 -0.000036105 0.000006926 10 1 -0.000077710 0.000073185 -0.000057483 11 6 -0.013393162 0.008526442 0.011342529 12 1 0.001153657 -0.000664504 -0.000858405 13 1 -0.000859475 0.000735510 0.001165347 14 6 -0.013393189 -0.008526461 0.011342509 15 1 0.001153657 0.000664500 -0.000858407 16 1 -0.000859482 -0.000735513 0.001165347 17 16 0.019849525 -0.000000009 -0.021293210 18 8 0.002719570 0.000000012 0.001877788 19 8 -0.001179267 0.000000013 -0.004803878 ------------------------------------------------------------------- Cartesian Forces: Max 0.021293210 RMS 0.005514040 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 = 0.000003322 at pt 70 Maximum DWI gradient std dev = 0.010990920 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711633 -0.717342 -0.656049 2 6 0 0.711633 0.717343 -0.656049 3 6 0 1.839121 1.410717 -0.085922 4 6 0 2.899014 0.717271 0.425679 5 6 0 2.899014 -0.717272 0.425679 6 6 0 1.839120 -1.410717 -0.085923 7 1 0 1.823687 2.499811 -0.082649 8 1 0 3.760424 1.233643 0.847586 9 1 0 3.760423 -1.233644 0.847586 10 1 0 1.823686 -2.499811 -0.082649 11 6 0 -0.494349 -1.378116 -0.962297 12 1 0 -1.090058 -1.115169 -1.833477 13 1 0 -0.605346 -2.427888 -0.712690 14 6 0 -0.494348 1.378117 -0.962297 15 1 0 -1.090058 1.115171 -1.833476 16 1 0 -0.605345 2.427889 -0.712688 17 16 0 -1.735628 0.000000 0.316380 18 8 0 -3.074022 0.000000 -0.194348 19 8 0 -1.382189 -0.000001 1.704902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434685 0.000000 3 C 2.474855 1.441194 0.000000 4 C 2.830705 2.440240 1.366008 0.000000 5 C 2.440240 2.830704 2.431758 1.434543 0.000000 6 C 1.441194 2.474855 2.821434 2.431758 1.366008 7 H 3.451888 2.177762 1.089208 2.142936 3.429920 8 H 3.919488 3.438402 2.143408 1.089345 2.173960 9 H 3.438402 3.919488 3.399336 2.173960 1.089345 10 H 2.177762 3.451887 3.910560 3.429920 2.142936 11 C 1.408830 2.437032 3.740415 4.222800 3.725333 12 H 2.188766 2.826752 4.244307 4.937036 4.601609 13 H 2.159539 3.410296 4.593816 4.844425 4.062343 14 C 2.437032 1.408830 2.492824 3.725332 4.222800 15 H 2.826753 2.188766 3.423650 4.601609 4.937036 16 H 3.410296 2.159539 2.720824 4.062342 4.844424 17 S 2.729337 2.729337 3.864039 4.691091 4.691090 18 O 3.880584 3.880584 5.112812 6.047815 6.047815 19 O 3.236164 3.236164 3.946392 4.525438 4.525437 6 7 8 9 10 6 C 0.000000 7 H 3.910560 0.000000 8 H 3.399336 2.493886 0.000000 9 H 2.143408 4.307548 2.467287 0.000000 10 H 1.089208 4.999623 4.307548 2.493886 0.000000 11 C 2.492824 4.602759 5.310372 4.625974 2.721262 12 H 3.423650 4.962196 6.019319 5.543402 3.670496 13 H 2.720825 5.529862 5.907725 4.787548 2.510442 14 C 3.740415 2.721262 4.625974 5.310372 4.602759 15 H 4.244307 3.670495 5.543402 6.019319 4.962197 16 H 4.593815 2.510442 4.787548 5.907725 5.529861 17 S 3.864038 4.367723 5.657795 5.657794 4.367722 18 O 5.112812 5.499917 7.022617 7.022617 5.499916 19 O 3.946391 4.440950 5.357549 5.357548 4.440948 11 12 13 14 15 11 C 0.000000 12 H 1.087642 0.000000 13 H 1.084733 1.792858 0.000000 14 C 2.756233 2.707453 3.815796 0.000000 15 H 2.707453 2.230340 3.747583 1.087642 0.000000 16 H 3.815796 3.747583 4.855777 1.084733 1.792858 17 S 2.252774 2.506441 2.869000 2.252775 2.506441 18 O 3.023849 2.804720 3.501097 3.023850 2.804721 19 O 3.130720 3.721433 3.513242 3.130721 3.721433 16 17 18 19 16 H 0.000000 17 S 2.869001 0.000000 18 O 3.501098 1.432530 0.000000 19 O 3.513243 1.432799 2.543511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662469 0.7079197 0.6602023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031243889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246393602134E-02 A.U. after 17 cycles NFock= 16 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=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004654588 0.003723434 0.003772294 2 6 0.004654590 -0.003723417 0.003772283 3 6 -0.002408649 -0.000908363 -0.002886032 4 6 0.001249882 -0.002831014 -0.000104878 5 6 0.001249877 0.002831002 -0.000104875 6 6 -0.002408648 0.000908364 -0.002886047 7 1 -0.000104438 -0.000098889 -0.000068599 8 1 -0.000101009 0.000058309 0.000024724 9 1 -0.000101008 -0.000058312 0.000024726 10 1 -0.000104439 0.000098891 -0.000068602 11 6 -0.018854498 0.012193651 0.016054014 12 1 0.001601104 -0.000976745 -0.001203279 13 1 -0.001175315 0.001011988 0.001578681 14 6 -0.018854522 -0.012193671 0.016053990 15 1 0.001601102 0.000976738 -0.001203285 16 1 -0.001175325 -0.001011989 0.001578686 17 16 0.027736734 0.000000009 -0.029879913 18 8 0.004041847 0.000000008 0.002482302 19 8 -0.001501874 0.000000010 -0.006936189 ------------------------------------------------------------------- Cartesian Forces: Max 0.029879913 RMS 0.007754150 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 = 0.000002982 at pt 13 Maximum DWI gradient std dev = 0.007490114 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715013 -0.714707 -0.653194 2 6 0 0.715013 0.714708 -0.653194 3 6 0 1.837363 1.410074 -0.088073 4 6 0 2.899944 0.715174 0.425587 5 6 0 2.899944 -0.715175 0.425587 6 6 0 1.837363 -1.410074 -0.088073 7 1 0 1.822844 2.498998 -0.083197 8 1 0 3.759524 1.234184 0.847847 9 1 0 3.759524 -1.234185 0.847847 10 1 0 1.822843 -2.498998 -0.083198 11 6 0 -0.508144 -1.369173 -0.950399 12 1 0 -1.077020 -1.123481 -1.845022 13 1 0 -0.615534 -2.419207 -0.699012 14 6 0 -0.508143 1.369175 -0.950399 15 1 0 -1.077020 1.123483 -1.845021 16 1 0 -0.615532 2.419209 -0.699010 17 16 0 -1.728013 0.000000 0.308156 18 8 0 -3.071736 0.000000 -0.193030 19 8 0 -1.382965 -0.000001 1.701017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429415 0.000000 3 C 2.468548 1.436164 0.000000 4 C 2.825288 2.436738 1.369602 0.000000 5 C 2.436738 2.825288 2.430968 1.430349 0.000000 6 C 1.436164 2.468548 2.820147 2.430968 1.369602 7 H 3.446751 2.176207 1.089032 2.145002 3.427815 8 H 3.914122 3.433952 2.145131 1.089290 2.171908 9 H 3.433952 3.914122 3.400404 2.171907 1.089290 10 H 2.176207 3.446751 3.909102 3.427815 2.145002 11 C 1.418721 2.434544 3.737543 4.225270 3.733110 12 H 2.190646 2.830331 4.242570 4.934831 4.597675 13 H 2.162816 3.404979 4.588392 4.842278 4.065345 14 C 2.434544 1.418721 2.499336 3.733110 4.225270 15 H 2.830331 2.190646 3.415059 4.597675 4.934831 16 H 3.404979 2.162816 2.721818 4.065345 4.842277 17 S 2.720915 2.720915 3.854506 4.684363 4.684362 18 O 3.880982 3.880982 5.108676 6.046083 6.046082 19 O 3.233361 3.233362 3.944574 4.525650 4.525650 6 7 8 9 10 6 C 0.000000 7 H 3.909102 0.000000 8 H 3.400405 2.493457 0.000000 9 H 2.145131 4.307462 2.468369 0.000000 10 H 1.089032 4.997997 4.307462 2.493457 0.000000 11 C 2.499336 4.598728 5.312641 4.633022 2.731674 12 H 3.415059 4.963425 6.016833 5.536781 3.661321 13 H 2.721819 5.523917 5.906028 4.789381 2.516202 14 C 3.737543 2.731674 4.633022 5.312640 4.598728 15 H 4.242570 3.661321 5.536781 6.016833 4.963426 16 H 4.588392 2.516202 4.789381 5.906028 5.523917 17 S 3.854505 4.359672 5.650447 5.650446 4.359671 18 O 5.108676 5.496723 7.019455 7.019454 5.496722 19 O 3.944573 4.439103 5.356894 5.356893 4.439101 11 12 13 14 15 11 C 0.000000 12 H 1.088271 0.000000 13 H 1.085034 1.790312 0.000000 14 C 2.738348 2.708746 3.798232 0.000000 15 H 2.708746 2.246964 3.751928 1.088271 0.000000 16 H 3.798232 3.751928 4.838416 1.085034 1.790312 17 S 2.224113 2.514394 2.846851 2.224114 2.514394 18 O 3.003373 2.823150 3.484467 3.003374 2.823151 19 O 3.109655 3.732318 3.493086 3.109656 3.732318 16 17 18 19 16 H 0.000000 17 S 2.846852 0.000000 18 O 3.484468 1.434146 0.000000 19 O 3.493087 1.434963 2.537589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815235 0.7095382 0.6615250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0690794937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651298709096E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005338040 0.003810198 0.004953807 2 6 0.005338037 -0.003810183 0.004953796 3 6 -0.002924334 -0.001034043 -0.003702964 4 6 0.001613562 -0.003529882 -0.000191094 5 6 0.001613566 0.003529867 -0.000191090 6 6 -0.002924334 0.001034049 -0.003702976 7 1 -0.000119184 -0.000112747 -0.000074220 8 1 -0.000132619 0.000081125 0.000043218 9 1 -0.000132621 -0.000081126 0.000043218 10 1 -0.000119185 0.000112746 -0.000074223 11 6 -0.023428869 0.015507051 0.020254776 12 1 0.001951194 -0.001255519 -0.001364925 13 1 -0.001470604 0.001259645 0.001947061 14 6 -0.023428896 -0.015507077 0.020254755 15 1 0.001951197 0.001255518 -0.001364927 16 1 -0.001470610 -0.001259651 0.001947060 17 16 0.034577728 -0.000000001 -0.037524428 18 8 0.005418911 0.000000013 0.002905870 19 8 -0.001650979 0.000000017 -0.009112714 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524428 RMS 0.009704596 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919540 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # 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 0.718031 -0.712631 -0.650202 2 6 0 0.718031 0.712632 -0.650201 3 6 0 1.835667 1.409503 -0.090268 4 6 0 2.900900 0.713110 0.425450 5 6 0 2.900899 -0.713111 0.425450 6 6 0 1.835666 -1.409503 -0.090268 7 1 0 1.822085 2.498272 -0.083685 8 1 0 3.758587 1.234774 0.848172 9 1 0 3.758586 -1.234775 0.848172 10 1 0 1.822084 -2.498272 -0.083685 11 6 0 -0.521835 -1.360042 -0.938372 12 1 0 -1.064205 -1.132077 -1.854922 13 1 0 -0.625876 -2.410445 -0.685354 14 6 0 -0.521834 1.360044 -0.938372 15 1 0 -1.064205 1.132079 -1.854921 16 1 0 -0.625875 2.410446 -0.685352 17 16 0 -1.720395 0.000000 0.299855 18 8 0 -3.069264 0.000000 -0.191795 19 8 0 -1.383638 -0.000001 1.696885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425263 0.000000 3 C 2.462944 1.431176 0.000000 4 C 2.820405 2.433504 1.373189 0.000000 5 C 2.433504 2.820405 2.430263 1.426221 0.000000 6 C 1.431176 2.462944 2.819006 2.430263 1.373189 7 H 3.442351 2.174486 1.088873 2.147058 3.425790 8 H 3.909283 3.429684 2.146817 1.089245 2.169926 9 H 3.429684 3.909283 3.401543 2.169926 1.089245 10 H 2.174486 3.442351 3.907804 3.425790 2.147058 11 C 1.428093 2.432342 3.734632 4.227657 3.740807 12 H 2.191723 2.833843 4.240624 4.932227 4.593221 13 H 2.165616 3.400137 4.583157 4.840313 4.068534 14 C 2.432342 1.428093 2.505900 3.740807 4.227657 15 H 2.833844 2.191723 3.405909 4.593221 4.932227 16 H 3.400137 2.165616 2.723086 4.068534 4.840313 17 S 2.712263 2.712263 3.845057 4.677677 4.677677 18 O 3.880926 3.880926 5.104445 6.044202 6.044202 19 O 3.230119 3.230120 3.942656 4.525742 4.525741 6 7 8 9 10 6 C 0.000000 7 H 3.907804 0.000000 8 H 3.401543 2.492955 0.000000 9 H 2.146817 4.307439 2.469548 0.000000 10 H 1.088873 4.996544 4.307439 2.492955 0.000000 11 C 2.505900 4.594675 5.314774 4.639982 2.742264 12 H 3.405910 4.964614 6.013985 5.529609 3.651634 13 H 2.723087 5.518154 5.904476 4.791389 2.522346 14 C 3.734632 2.742264 4.639982 5.314774 4.594675 15 H 4.240624 3.651634 5.529609 6.013986 4.964614 16 H 4.583156 2.522345 4.791389 5.904476 5.518154 17 S 3.845057 4.351739 5.643098 5.643098 4.351738 18 O 5.104444 5.493483 7.016107 7.016106 5.493482 19 O 3.942655 4.437168 5.356068 5.356067 4.437166 11 12 13 14 15 11 C 0.000000 12 H 1.089127 0.000000 13 H 1.085444 1.787246 0.000000 14 C 2.720086 2.710147 3.780401 0.000000 15 H 2.710147 2.264156 3.756261 1.089127 0.000000 16 H 3.780401 3.756261 4.820891 1.085444 1.787246 17 S 2.195329 2.520962 2.824686 2.195330 2.520962 18 O 2.982699 2.840397 3.467563 2.982699 2.840397 19 O 3.088203 3.741520 3.472680 3.088204 3.741520 16 17 18 19 16 H 0.000000 17 S 2.824687 0.000000 18 O 3.467564 1.435677 0.000000 19 O 3.472681 1.437045 2.531492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970751 0.7112009 0.6628464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3441483932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113507931561E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005337222 0.003364253 0.005967002 2 6 0.005337220 -0.003364240 0.005966992 3 6 -0.003193707 -0.001030077 -0.004306157 4 6 0.001875335 -0.003932416 -0.000336916 5 6 0.001875340 0.003932402 -0.000336913 6 6 -0.003193707 0.001030084 -0.004306166 7 1 -0.000120064 -0.000113038 -0.000077606 8 1 -0.000156601 0.000101698 0.000057231 9 1 -0.000156603 -0.000101699 0.000057231 10 1 -0.000120064 0.000113037 -0.000077609 11 6 -0.026660460 0.018194855 0.023647552 12 1 0.002147037 -0.001457014 -0.001319579 13 1 -0.001733178 0.001465410 0.002262647 14 6 -0.026660488 -0.018194886 0.023647532 15 1 0.002147040 0.001457013 -0.001319582 16 1 -0.001733184 -0.001465415 0.002262645 17 16 0.039881445 -0.000000004 -0.043710614 18 8 0.006741546 0.000000016 0.003124249 19 8 -0.001614130 0.000000021 -0.011201941 ------------------------------------------------------------------- Cartesian Forces: Max 0.043710614 RMS 0.011217760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004699532 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720572 -0.711099 -0.647080 2 6 0 0.720572 0.711099 -0.647080 3 6 0 1.834075 1.409023 -0.092469 4 6 0 2.901855 0.711143 0.425242 5 6 0 2.901855 -0.711143 0.425242 6 6 0 1.834074 -1.409023 -0.092469 7 1 0 1.821432 2.497652 -0.084142 8 1 0 3.757635 1.235407 0.848523 9 1 0 3.757634 -1.235408 0.848523 10 1 0 1.821431 -2.497652 -0.084143 11 6 0 -0.535325 -1.350727 -0.926172 12 1 0 -1.051985 -1.140732 -1.862901 13 1 0 -0.636537 -2.401533 -0.671461 14 6 0 -0.535324 1.350729 -0.926171 15 1 0 -1.051985 1.140734 -1.862900 16 1 0 -0.636536 2.401534 -0.671459 17 16 0 -1.712754 0.000000 0.291439 18 8 0 -3.066590 0.000000 -0.190647 19 8 0 -1.384195 -0.000001 1.692452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422198 0.000000 3 C 2.458129 1.426387 0.000000 4 C 2.816139 2.430611 1.376668 0.000000 5 C 2.430611 2.816139 2.429668 1.422286 0.000000 6 C 1.426387 2.458129 2.818047 2.429668 1.376668 7 H 3.438731 2.172686 1.088734 2.149047 3.423910 8 H 3.905057 3.425708 2.148416 1.089210 2.168084 9 H 3.425708 3.905056 3.402729 2.168084 1.089210 10 H 2.172686 3.438731 3.906705 3.423910 2.149047 11 C 1.436765 2.430288 3.731667 4.229874 3.748278 12 H 2.191977 2.837157 4.238517 4.929289 4.588354 13 H 2.167927 3.395706 4.578154 4.838567 4.071903 14 C 2.430288 1.436765 2.512471 3.748278 4.229874 15 H 2.837157 2.191977 3.396432 4.588355 4.929289 16 H 3.395706 2.167927 2.724743 4.071902 4.838566 17 S 2.703249 2.703249 3.835717 4.671001 4.671000 18 O 3.880281 3.880282 5.100147 6.042133 6.042133 19 O 3.226316 3.226316 3.940629 4.525680 4.525679 6 7 8 9 10 6 C 0.000000 7 H 3.906705 0.000000 8 H 3.402729 2.492391 0.000000 9 H 2.148416 4.307492 2.470815 0.000000 10 H 1.088734 4.995305 4.307492 2.492391 0.000000 11 C 2.512471 4.590571 5.316685 4.646756 2.752952 12 H 3.396432 4.965717 6.010849 5.522067 3.641666 13 H 2.724744 5.512583 5.903087 4.793636 2.528989 14 C 3.731667 2.752952 4.646756 5.316685 4.590571 15 H 4.238517 3.641666 5.522067 6.010849 4.965717 16 H 4.578154 2.528989 4.793635 5.903086 5.512582 17 S 3.835717 4.343938 5.635755 5.635754 4.343937 18 O 5.100146 5.490206 7.012571 7.012570 5.490205 19 O 3.940628 4.435155 5.355079 5.355078 4.435154 11 12 13 14 15 11 C 0.000000 12 H 1.090182 0.000000 13 H 1.085962 1.783745 0.000000 14 C 2.701456 2.711416 3.762258 0.000000 15 H 2.711416 2.281466 3.760289 1.090182 0.000000 16 H 3.762258 3.760289 4.803067 1.085962 1.783745 17 S 2.166421 2.525681 2.802281 2.166422 2.525681 18 O 2.961885 2.855929 3.450174 2.961886 2.855930 19 O 3.066306 3.748622 3.451729 3.066307 3.748622 16 17 18 19 16 H 0.000000 17 S 2.802282 0.000000 18 O 3.450175 1.437107 0.000000 19 O 3.451730 1.439023 2.525175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129703 0.7129253 0.6641722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6311377284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167587698937E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004760299 0.002625873 0.006790241 2 6 0.004760296 -0.002625864 0.006790231 3 6 -0.003234509 -0.000913285 -0.004675588 4 6 0.002022329 -0.004040545 -0.000539473 5 6 0.002022332 0.004040533 -0.000539473 6 6 -0.003234506 0.000913288 -0.004675597 7 1 -0.000109146 -0.000101949 -0.000081724 8 1 -0.000171437 0.000118006 0.000063799 9 1 -0.000171437 -0.000118007 0.000063800 10 1 -0.000109146 0.000101950 -0.000081726 11 6 -0.028552339 0.020153830 0.026177888 12 1 0.002184243 -0.001573362 -0.001109970 13 1 -0.001953178 0.001622449 0.002524143 14 6 -0.028552370 -0.020153866 0.026177870 15 1 0.002184245 0.001573360 -0.001109975 16 1 -0.001953185 -0.001622453 0.002524145 17 16 0.043584247 0.000000010 -0.048331944 18 8 0.007932570 0.000000013 0.003146459 19 8 -0.001409309 0.000000019 -0.013113105 ------------------------------------------------------------------- Cartesian Forces: Max 0.048331944 RMS 0.012281438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792295 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # 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 0.722584 -0.710041 -0.643823 2 6 0 0.722584 0.710042 -0.643823 3 6 0 1.832609 1.408647 -0.094649 4 6 0 2.902792 0.709310 0.424944 5 6 0 2.902792 -0.709310 0.424944 6 6 0 1.832608 -1.408647 -0.094649 7 1 0 1.820898 2.497152 -0.084602 8 1 0 3.756688 1.236075 0.848865 9 1 0 3.756687 -1.236076 0.848865 10 1 0 1.820897 -2.497152 -0.084602 11 6 0 -0.548551 -1.341270 -0.913783 12 1 0 -1.040652 -1.149296 -1.868837 13 1 0 -0.647585 -2.392460 -0.657177 14 6 0 -0.548550 1.341271 -0.913782 15 1 0 -1.040652 1.149298 -1.868835 16 1 0 -0.647584 2.392461 -0.657175 17 16 0 -1.705093 0.000000 0.282894 18 8 0 -3.063706 0.000000 -0.189594 19 8 0 -1.384623 -0.000001 1.687684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420083 0.000000 3 C 2.454096 1.421899 0.000000 4 C 2.812495 2.428080 1.379979 0.000000 5 C 2.428080 2.812495 2.429199 1.418620 0.000000 6 C 1.421899 2.454095 2.817293 2.429199 1.379979 7 H 3.435857 2.170895 1.088615 2.150933 3.422212 8 H 3.901445 3.422077 2.149902 1.089187 2.166419 9 H 3.422077 3.901445 3.403947 2.166419 1.089187 10 H 2.170895 3.435857 3.905829 3.422212 2.150933 11 C 1.444683 2.428279 3.728665 4.231883 3.755440 12 H 2.191484 2.840211 4.236324 4.926114 4.583205 13 H 2.169809 3.391615 4.573424 4.837059 4.075433 14 C 2.428279 1.444683 2.519015 3.755440 4.231883 15 H 2.840211 2.191484 3.386831 4.583205 4.926114 16 H 3.391615 2.169809 2.726845 4.075433 4.837058 17 S 2.693803 2.693803 3.826507 4.664322 4.664322 18 O 3.878978 3.878978 5.095802 6.039857 6.039857 19 O 3.221862 3.221863 3.938474 4.525435 4.525434 6 7 8 9 10 6 C 0.000000 7 H 3.905829 0.000000 8 H 3.403947 2.491778 0.000000 9 H 2.149902 4.307625 2.472151 0.000000 10 H 1.088615 4.994304 4.307625 2.491778 0.000000 11 C 2.519015 4.586427 5.318337 4.653285 2.763673 12 H 3.386831 4.966744 6.007526 5.514335 3.631621 13 H 2.726845 5.507228 5.901868 4.796144 2.536179 14 C 3.728665 2.763672 4.653285 5.318337 4.586427 15 H 4.236324 3.631621 5.514335 6.007526 4.966745 16 H 4.573424 2.536179 4.796144 5.901867 5.507227 17 S 3.826506 4.336293 5.628432 5.628432 4.336292 18 O 5.095801 5.486907 7.008855 7.008854 5.486906 19 O 3.938472 4.433073 5.353930 5.353930 4.433071 11 12 13 14 15 11 C 0.000000 12 H 1.091396 0.000000 13 H 1.086579 1.779909 0.000000 14 C 2.682541 2.712420 3.743848 0.000000 15 H 2.712420 2.298595 3.763864 1.091396 0.000000 16 H 3.743848 3.763864 4.784920 1.086579 1.779909 17 S 2.137435 2.528301 2.779553 2.137436 2.528301 18 O 2.940996 2.869405 3.432220 2.940997 2.869405 19 O 3.043952 3.753403 3.430081 3.043953 3.753403 16 17 18 19 16 H 0.000000 17 S 2.779554 0.000000 18 O 3.432221 1.438428 0.000000 19 O 3.430082 1.440880 2.518629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292407 0.7147210 0.6655044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9313847115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225342554203E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003807640 0.001820608 0.007448841 2 6 0.003807640 -0.001820601 0.007448833 3 6 -0.003109462 -0.000716121 -0.004839267 4 6 0.002066110 -0.003915229 -0.000787794 5 6 0.002066112 0.003915218 -0.000787792 6 6 -0.003109457 0.000716124 -0.004839275 7 1 -0.000090184 -0.000083049 -0.000088608 8 1 -0.000177268 0.000129046 0.000061818 9 1 -0.000177268 -0.000129047 0.000061819 10 1 -0.000090184 0.000083049 -0.000088611 11 6 -0.029308243 0.021372427 0.027903037 12 1 0.002087837 -0.001617172 -0.000798794 13 1 -0.002123385 0.001728442 0.002732976 14 6 -0.029308278 -0.021372468 0.027903021 15 1 0.002087840 0.001617170 -0.000798798 16 1 -0.002123392 -0.001728447 0.002732978 17 16 0.045813533 0.000000016 -0.051467383 18 8 0.008943275 0.000000014 0.002990081 19 8 -0.001062868 0.000000021 -0.014787082 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467383 RMS 0.012940274 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003171063 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95411 # 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 0.724053 -0.709373 -0.640414 2 6 0 0.724053 0.709373 -0.640413 3 6 0 1.831272 1.408380 -0.096791 4 6 0 2.903699 0.707632 0.424538 5 6 0 2.903698 -0.707632 0.424538 6 6 0 1.831272 -1.408380 -0.096792 7 1 0 1.820491 2.496778 -0.085093 8 1 0 3.755761 1.236764 0.849163 9 1 0 3.755761 -1.236765 0.849163 10 1 0 1.820490 -2.496778 -0.085093 11 6 0 -0.561471 -1.331734 -0.901200 12 1 0 -1.030415 -1.157690 -1.872722 13 1 0 -0.659027 -2.383250 -0.642396 14 6 0 -0.561470 1.331735 -0.901199 15 1 0 -1.030415 1.157692 -1.872721 16 1 0 -0.659026 2.383251 -0.642394 17 16 0 -1.697421 0.000000 0.274221 18 8 0 -3.060614 0.000000 -0.188654 19 8 0 -1.384902 -0.000001 1.682561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450783 1.417769 0.000000 4 C 2.809427 2.425898 1.383088 0.000000 5 C 2.425898 2.809427 2.428866 1.415264 0.000000 6 C 1.417769 2.450783 2.816761 2.428866 1.383088 7 H 3.433651 2.169187 1.088514 2.152698 3.420718 8 H 3.898403 3.418806 2.151265 1.089173 2.164947 9 H 3.418806 3.898403 3.405185 2.164947 1.089173 10 H 2.169187 3.433651 3.905191 3.420718 2.152698 11 C 1.451865 2.426252 3.725657 4.233674 3.762244 12 H 2.190372 2.843003 4.234135 4.922812 4.577904 13 H 2.171355 3.387807 4.568998 4.835795 4.079100 14 C 2.426252 1.451865 2.525502 3.762244 4.233673 15 H 2.843004 2.190372 3.377281 4.577904 4.922812 16 H 3.387807 2.171355 2.729403 4.079100 4.835795 17 S 2.683897 2.683897 3.817442 4.657643 4.657643 18 O 3.876984 3.876984 5.091417 6.037365 6.037365 19 O 3.216692 3.216692 3.936166 4.524981 4.524981 6 7 8 9 10 6 C 0.000000 7 H 3.905191 0.000000 8 H 3.405185 2.491133 0.000000 9 H 2.151265 4.307836 2.473530 0.000000 10 H 1.088514 4.993557 4.307836 2.491132 0.000000 11 C 2.525503 4.582278 5.319722 4.659536 2.774364 12 H 3.377281 4.967738 6.004128 5.506577 3.621662 13 H 2.729404 5.502116 5.900815 4.798909 2.543911 14 C 3.725656 2.774364 4.659536 5.319722 4.582278 15 H 4.234135 3.621661 5.506577 6.004128 4.967738 16 H 4.568997 2.543910 4.798909 5.900814 5.502116 17 S 3.817441 4.328824 5.621152 5.621151 4.328823 18 O 5.091417 5.483595 7.004972 7.004971 5.483594 19 O 3.936165 4.430919 5.352621 5.352621 4.430918 11 12 13 14 15 11 C 0.000000 12 H 1.092728 0.000000 13 H 1.087283 1.775846 0.000000 14 C 2.663468 2.713116 3.725267 0.000000 15 H 2.713116 2.315382 3.766948 1.092728 0.000000 16 H 3.725267 3.766948 4.766502 1.087283 1.775846 17 S 2.108438 2.528736 2.756507 2.108439 2.528736 18 O 2.920095 2.880632 3.413705 2.920096 2.880632 19 O 3.021154 3.755788 3.407667 3.021155 3.755788 16 17 18 19 16 H 0.000000 17 S 2.756508 0.000000 18 O 3.413706 1.439635 0.000000 19 O 3.407668 1.442598 2.511864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458938 0.7165926 0.6668426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2453012900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285043937225E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002666198 0.001091154 0.007977301 2 6 0.002666198 -0.001091150 0.007977294 3 6 -0.002884670 -0.000473031 -0.004838777 4 6 0.002025644 -0.003628731 -0.001069489 5 6 0.002025647 0.003628722 -0.001069486 6 6 -0.002884665 0.000473032 -0.004838786 7 1 -0.000066994 -0.000059788 -0.000099404 8 1 -0.000175237 0.000134475 0.000051078 9 1 -0.000175237 -0.000134476 0.000051079 10 1 -0.000066993 0.000059788 -0.000099406 11 6 -0.029159523 0.021878852 0.028907394 12 1 0.001892971 -0.001608226 -0.000442668 13 1 -0.002239414 0.001783727 0.002891660 14 6 -0.029159562 -0.021878899 0.028907382 15 1 0.001892974 0.001608223 -0.000442672 16 1 -0.002239423 -0.001783733 0.002891663 17 16 0.046738371 0.000000022 -0.053242556 18 8 0.009744255 0.000000015 0.002672326 19 8 -0.000600540 0.000000023 -0.016183933 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242556 RMS 0.013247593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670661 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19838 # 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 0.724989 -0.709008 -0.636826 2 6 0 0.724989 0.709009 -0.636826 3 6 0 1.830059 1.408228 -0.098887 4 6 0 2.904564 0.706119 0.424007 5 6 0 2.904564 -0.706119 0.424007 6 6 0 1.830059 -1.408228 -0.098887 7 1 0 1.820210 2.496532 -0.085648 8 1 0 3.754871 1.237462 0.849381 9 1 0 3.754870 -1.237463 0.849380 10 1 0 1.820209 -2.496532 -0.085648 11 6 0 -0.574058 -1.322195 -0.888428 12 1 0 -1.021413 -1.165894 -1.874628 13 1 0 -0.670836 -2.373950 -0.627037 14 6 0 -0.574058 1.322197 -0.888427 15 1 0 -1.021413 1.165897 -1.874627 16 1 0 -0.670835 2.373951 -0.627035 17 16 0 -1.689756 0.000000 0.265429 18 8 0 -3.057322 0.000000 -0.187851 19 8 0 -1.385011 -0.000001 1.677070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448111 1.414024 0.000000 4 C 2.806866 2.424030 1.385978 0.000000 5 C 2.424030 2.806866 2.428670 1.412238 0.000000 6 C 1.414024 2.448111 2.816455 2.428670 1.385978 7 H 3.432025 2.167613 1.088430 2.154333 3.419437 8 H 3.895862 3.415882 2.152503 1.089169 2.163671 9 H 3.415882 3.895862 3.406433 2.163671 1.089169 10 H 2.167613 3.432025 3.904794 3.419437 2.154333 11 C 1.458364 2.424174 3.722683 4.235252 3.768667 12 H 2.188794 2.845582 4.232051 4.919497 4.572571 13 H 2.172661 3.384237 4.564897 4.834770 4.082871 14 C 2.424174 1.458364 2.531907 3.768666 4.235252 15 H 2.845582 2.188794 3.367918 4.572571 4.919497 16 H 3.384236 2.172661 2.732404 4.082871 4.834770 17 S 2.673527 2.673528 3.808534 4.650971 4.650971 18 O 3.874293 3.874293 5.086994 6.034655 6.034654 19 O 3.210748 3.210749 3.933676 4.524293 4.524292 6 7 8 9 10 6 C 0.000000 7 H 3.904794 0.000000 8 H 3.406433 2.490471 0.000000 9 H 2.152503 4.308121 2.474925 0.000000 10 H 1.088430 4.993064 4.308121 2.490471 0.000000 11 C 2.531907 4.578171 5.320851 4.665488 2.784966 12 H 3.367918 4.968766 6.000769 5.498929 3.611905 13 H 2.732405 5.497272 5.899914 4.801904 2.552142 14 C 3.722683 2.784966 4.665488 5.320850 4.578171 15 H 4.232051 3.611905 5.498929 6.000769 4.968766 16 H 4.564897 2.552142 4.801904 5.899913 5.497272 17 S 3.808533 4.321549 5.613935 5.613935 4.321548 18 O 5.086994 5.480276 7.000937 7.000937 5.480275 19 O 3.933675 4.428689 5.351146 5.351145 4.428688 11 12 13 14 15 11 C 0.000000 12 H 1.094142 0.000000 13 H 1.088062 1.771662 0.000000 14 C 2.644392 2.713543 3.706642 0.000000 15 H 2.713543 2.331791 3.769602 1.094142 0.000000 16 H 3.706641 3.769602 4.747901 1.088062 1.771662 17 S 2.079511 2.527021 2.733191 2.079512 2.527021 18 O 2.899242 2.889542 3.394678 2.899243 2.889542 19 O 2.997936 3.755805 3.384463 2.997937 3.755805 16 17 18 19 16 H 0.000000 17 S 2.733192 0.000000 18 O 3.394679 1.440728 0.000000 19 O 3.384464 1.444161 2.504906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629208 0.7185427 0.6681851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5727363558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345237203769E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001475551 0.000502632 0.008403345 2 6 0.001475550 -0.000502629 0.008403340 3 6 -0.002612699 -0.000213723 -0.004712985 4 6 0.001919479 -0.003244000 -0.001373400 5 6 0.001919483 0.003243991 -0.001373398 6 6 -0.002612693 0.000213725 -0.004712993 7 1 -0.000042752 -0.000035009 -0.000114547 8 1 -0.000166684 0.000134458 0.000031772 9 1 -0.000166684 -0.000134459 0.000031773 10 1 -0.000042751 0.000035009 -0.000114550 11 6 -0.028300259 0.021715139 0.029268403 12 1 0.001634793 -0.001566427 -0.000084475 13 1 -0.002299352 0.001790144 0.003003156 14 6 -0.028300301 -0.021715192 0.029268396 15 1 0.001634795 0.001566424 -0.000084477 16 1 -0.002299360 -0.001790151 0.003003159 17 16 0.046511495 0.000000028 -0.053776788 18 8 0.010317980 0.000000015 0.002208747 19 8 -0.000045591 0.000000024 -0.017274477 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776788 RMS 0.013248675 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 = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284500 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725411 -0.708871 -0.633025 2 6 0 0.725411 0.708872 -0.633025 3 6 0 1.828957 1.408187 -0.100930 4 6 0 2.905382 0.704771 0.423331 5 6 0 2.905382 -0.704771 0.423331 6 6 0 1.828956 -1.408187 -0.100930 7 1 0 1.820049 2.496411 -0.086301 8 1 0 3.754028 1.238156 0.849477 9 1 0 3.754027 -1.238157 0.849477 10 1 0 1.820048 -2.496411 -0.086302 11 6 0 -0.586296 -1.312744 -0.875466 12 1 0 -1.013720 -1.173950 -1.874667 13 1 0 -0.682961 -2.364617 -0.611016 14 6 0 -0.586295 1.312745 -0.875465 15 1 0 -1.013720 1.173952 -1.874666 16 1 0 -0.682960 2.364618 -0.611015 17 16 0 -1.682118 0.000000 0.256532 18 8 0 -3.053835 0.000000 -0.187213 19 8 0 -1.384924 -0.000001 1.671201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445991 1.410666 0.000000 4 C 2.804736 2.422432 1.388645 0.000000 5 C 2.422432 2.804736 2.428607 1.409542 0.000000 6 C 1.410666 2.445991 2.816374 2.428607 1.388645 7 H 3.430885 2.166203 1.088359 2.155841 3.418368 8 H 3.893744 3.413278 2.153621 1.089174 2.162583 9 H 3.413278 3.893744 3.407683 2.162583 1.089174 10 H 2.166203 3.430885 3.904636 3.418368 2.155841 11 C 1.464246 2.422041 3.719787 4.236633 3.774694 12 H 2.186905 2.848030 4.230176 4.916274 4.567306 13 H 2.173820 3.380877 4.561137 4.833966 4.086706 14 C 2.422041 1.464246 2.538200 3.774694 4.236632 15 H 2.848030 2.186905 3.358842 4.567306 4.916274 16 H 3.380877 2.173820 2.735813 4.086706 4.833965 17 S 2.662706 2.662707 3.799792 4.644317 4.644317 18 O 3.870911 3.870911 5.082528 6.031728 6.031727 19 O 3.203977 3.203978 3.930964 4.523341 4.523341 6 7 8 9 10 6 C 0.000000 7 H 3.904636 0.000000 8 H 3.407683 2.489812 0.000000 9 H 2.153621 4.308474 2.476312 0.000000 10 H 1.088359 4.992822 4.308474 2.489812 0.000000 11 C 2.538200 4.574160 5.321741 4.671123 2.795414 12 H 3.358842 4.969915 5.997553 5.491493 3.602415 13 H 2.735814 5.492721 5.899143 4.805083 2.560810 14 C 3.719787 2.795414 4.671123 5.321741 4.574160 15 H 4.230176 3.602415 5.491493 5.997553 4.969915 16 H 4.561137 2.560810 4.805083 5.899142 5.492721 17 S 3.799791 4.314484 5.606808 5.606807 4.314483 18 O 5.082528 5.476952 6.996768 6.996767 5.476951 19 O 3.930963 4.426369 5.349495 5.349494 4.426367 11 12 13 14 15 11 C 0.000000 12 H 1.095608 0.000000 13 H 1.088905 1.767456 0.000000 14 C 2.625489 2.713807 3.688126 0.000000 15 H 2.713807 2.347903 3.771960 1.095608 0.000000 16 H 3.688126 3.771960 4.729235 1.088905 1.767456 17 S 2.050742 2.523276 2.709680 2.050743 2.523277 18 O 2.878496 2.896158 3.375214 2.878497 2.896158 19 O 2.974326 3.753549 3.360458 2.974327 3.753549 16 17 18 19 16 H 0.000000 17 S 2.709681 0.000000 18 O 3.375215 1.441707 0.000000 19 O 3.360459 1.445549 2.497792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803017 0.7205732 0.6695294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9131979016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404677786055E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329375 0.000068646 0.008744385 2 6 0.000329371 -0.000068644 0.008744381 3 6 -0.002330558 0.000038827 -0.004493272 4 6 0.001764096 -0.002810168 -0.001689799 5 6 0.001764099 0.002810161 -0.001689797 6 6 -0.002330552 -0.000038827 -0.004493278 7 1 -0.000019759 -0.000010804 -0.000133920 8 1 -0.000152801 0.000129481 0.000004219 9 1 -0.000152801 -0.000129482 0.000004219 10 1 -0.000019758 0.000010804 -0.000133922 11 6 -0.026876858 0.020926111 0.029047684 12 1 0.001344458 -0.001509089 0.000246343 13 1 -0.002303101 0.001750296 0.003070384 14 6 -0.026876903 -0.020926170 0.029047682 15 1 0.001344461 0.001509086 0.000246341 16 1 -0.002303109 -0.001750303 0.003070387 17 16 0.045255788 0.000000032 -0.053170428 18 8 0.010653836 0.000000016 0.001613833 19 8 0.000580716 0.000000025 -0.018035444 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170428 RMS 0.012978462 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= -0.0000955263 Current lowest Hessian eigenvalue = 0.0004005779 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994490 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # 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 0.725340 -0.708899 -0.628965 2 6 0 0.725341 0.708900 -0.628965 3 6 0 1.827947 1.408256 -0.102921 4 6 0 2.906147 0.703583 0.422487 5 6 0 2.906146 -0.703584 0.422487 6 6 0 1.827947 -1.408256 -0.102921 7 1 0 1.820000 2.496412 -0.087092 8 1 0 3.753246 1.238832 0.849405 9 1 0 3.753245 -1.238833 0.849404 10 1 0 1.819999 -2.496412 -0.087092 11 6 0 -0.598167 -1.303481 -0.862317 12 1 0 -1.007361 -1.181954 -1.872970 13 1 0 -0.695345 -2.355319 -0.594234 14 6 0 -0.598166 1.303482 -0.862316 15 1 0 -1.007360 1.181956 -1.872969 16 1 0 -0.695344 2.355320 -0.594233 17 16 0 -1.674531 0.000000 0.247545 18 8 0 -3.050164 0.000000 -0.186779 19 8 0 -1.384611 -0.000001 1.664942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444343 1.407680 0.000000 4 C 2.802958 2.421052 1.391090 0.000000 5 C 2.421052 2.802958 2.428670 1.407168 0.000000 6 C 1.407680 2.444343 2.816512 2.428670 1.391090 7 H 3.430150 2.164973 1.088300 2.157225 3.417508 8 H 3.891972 3.410955 2.154623 1.089186 2.161670 9 H 3.410955 3.891972 3.408926 2.161670 1.089186 10 H 2.164973 3.430150 3.904709 3.417508 2.157225 11 C 1.469575 2.419876 3.717019 4.237835 3.780318 12 H 2.184853 2.850461 4.228621 4.913239 4.562181 13 H 2.174914 3.377719 4.557728 4.833358 4.090561 14 C 2.419876 1.469575 2.544344 3.780318 4.237834 15 H 2.850462 2.184853 3.350112 4.562181 4.913239 16 H 3.377719 2.174914 2.739583 4.090561 4.833357 17 S 2.651451 2.651451 3.791222 4.637698 4.637698 18 O 3.866846 3.866846 5.078010 6.028588 6.028587 19 O 3.196317 3.196318 3.927984 4.522093 4.522093 6 7 8 9 10 6 C 0.000000 7 H 3.904709 0.000000 8 H 3.408926 2.489171 0.000000 9 H 2.154623 4.308889 2.477666 0.000000 10 H 1.088300 4.992825 4.308889 2.489171 0.000000 11 C 2.544344 4.570306 5.322418 4.676425 2.805634 12 H 3.350112 4.971289 5.994573 5.484334 3.593205 13 H 2.739583 5.488483 5.898472 4.808387 2.569836 14 C 3.717019 2.805634 4.676425 5.322418 4.570306 15 H 4.228621 3.593205 5.484334 5.994573 4.971289 16 H 4.557728 2.569836 4.808387 5.898472 5.488483 17 S 3.791222 4.307645 5.599795 5.599794 4.307644 18 O 5.078009 5.473619 6.992479 6.992478 5.473618 19 O 3.927983 4.423939 5.347652 5.347651 4.423937 11 12 13 14 15 11 C 0.000000 12 H 1.097100 0.000000 13 H 1.089805 1.763321 0.000000 14 C 2.606963 2.714085 3.669896 0.000000 15 H 2.714085 2.363911 3.774232 1.097100 0.000000 16 H 3.669896 3.774232 4.710638 1.089805 1.763321 17 S 2.022231 2.517681 2.686061 2.022231 2.517681 18 O 2.857920 2.900569 3.355401 2.857920 2.900569 19 O 2.950355 3.749154 3.335639 2.950356 3.749154 16 17 18 19 16 H 0.000000 17 S 2.686062 0.000000 18 O 3.355402 1.442568 0.000000 19 O 3.335640 1.446744 2.490570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980060 0.7226865 0.6708717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659568836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462274562485E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713432 -0.000224703 0.009008278 2 6 -0.000713437 0.000224703 0.009008276 3 6 -0.002062024 0.000268203 -0.004203189 4 6 0.001574088 -0.002363583 -0.002010041 5 6 0.001574092 0.002363576 -0.002010040 6 6 -0.002062016 -0.000268203 -0.004203195 7 1 0.000000537 0.000011417 -0.000156949 8 1 -0.000134535 0.000120183 -0.000031257 9 1 -0.000134534 -0.000120184 -0.000031257 10 1 0.000000538 -0.000011417 -0.000156951 11 6 -0.024996286 0.019556348 0.028292413 12 1 0.001048002 -0.001450155 0.000531057 13 1 -0.002251713 0.001667236 0.003095815 14 6 -0.024996335 -0.019556411 0.028292418 15 1 0.001048004 0.001450151 0.000531056 16 1 -0.002251721 -0.001667244 0.003095817 17 16 0.043067744 0.000000037 -0.051507543 18 8 0.010744950 0.000000017 0.000901796 19 8 0.001258080 0.000000026 -0.018446505 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507543 RMS 0.012463981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786374 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93120 # 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 0.724793 -0.709044 -0.624589 2 6 0 0.724793 0.709044 -0.624589 3 6 0 1.827010 1.408432 -0.104860 4 6 0 2.906853 0.702548 0.421447 5 6 0 2.906853 -0.702549 0.421447 6 6 0 1.827010 -1.408432 -0.104861 7 1 0 1.820055 2.496532 -0.088063 8 1 0 3.752539 1.239480 0.849103 9 1 0 3.752538 -1.239481 0.849103 10 1 0 1.820054 -2.496532 -0.088063 11 6 0 -0.609652 -1.294526 -0.848977 12 1 0 -1.002312 -1.190064 -1.869668 13 1 0 -0.707917 -2.346133 -0.576561 14 6 0 -0.609651 1.294528 -0.848976 15 1 0 -1.002312 1.190066 -1.869667 16 1 0 -0.707916 2.346134 -0.576559 17 16 0 -1.667026 0.000000 0.238485 18 8 0 -3.046315 0.000000 -0.186599 19 8 0 -1.384031 -0.000001 1.658279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443093 1.405042 0.000000 4 C 2.801459 2.419838 1.393317 0.000000 5 C 2.419838 2.801459 2.428847 1.405097 0.000000 6 C 1.405042 2.443093 2.816864 2.428847 1.393317 7 H 3.429748 2.163924 1.088252 2.158496 3.416847 8 H 3.890470 3.408867 2.155516 1.089206 2.160915 9 H 3.408867 3.890470 3.410154 2.160915 1.089206 10 H 2.163924 3.429748 3.905006 3.416847 2.158496 11 C 1.474409 2.417724 3.714433 4.238878 3.785527 12 H 2.182772 2.853021 4.227505 4.910475 4.557242 13 H 2.176011 3.374770 4.554680 4.832912 4.094380 14 C 2.417724 1.474409 2.550294 3.785527 4.238878 15 H 2.853021 2.182772 3.341750 4.557242 4.910475 16 H 3.374770 2.176011 2.743654 4.094380 4.832912 17 S 2.639780 2.639781 3.782837 4.631136 4.631136 18 O 3.862103 3.862103 5.073427 6.025239 6.025239 19 O 3.187690 3.187691 3.924682 4.520510 4.520510 6 7 8 9 10 6 C 0.000000 7 H 3.905006 0.000000 8 H 3.410154 2.488564 0.000000 9 H 2.155516 4.309358 2.478962 0.000000 10 H 1.088252 4.993063 4.309358 2.488564 0.000000 11 C 2.550294 4.566682 5.322910 4.681368 2.815541 12 H 3.341750 4.973013 5.991912 5.477478 3.584233 13 H 2.743654 5.484585 5.897865 4.811742 2.579125 14 C 3.714433 2.815541 4.681368 5.322910 4.566682 15 H 4.227505 3.584232 5.477478 5.991913 4.973014 16 H 4.554680 2.579125 4.811741 5.897864 5.484584 17 S 3.782837 4.301051 5.592929 5.592928 4.301050 18 O 5.073426 5.470277 6.988090 6.988090 5.470276 19 O 3.924681 4.421374 5.345599 5.345598 4.421373 11 12 13 14 15 11 C 0.000000 12 H 1.098593 0.000000 13 H 1.090753 1.759343 0.000000 14 C 2.589054 2.714625 3.652160 0.000000 15 H 2.714625 2.380130 3.776704 1.098593 0.000000 16 H 3.652160 3.776704 4.692266 1.090753 1.759343 17 S 1.994094 2.510459 2.662429 1.994095 2.510459 18 O 2.837582 2.902916 3.335343 2.837583 2.902917 19 O 2.926054 3.742776 3.309981 2.926055 3.742776 16 17 18 19 16 H 0.000000 17 S 2.662430 0.000000 18 O 3.335344 1.443306 0.000000 19 O 3.309982 1.447723 2.483297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159913 0.7248861 0.6722071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6300485851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517052855096E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001617438 -0.000402964 0.009194938 2 6 -0.001617445 0.000402962 0.009194938 3 6 -0.001820974 0.000463637 -0.003859683 4 6 0.001362929 -0.001930339 -0.002326104 5 6 0.001362933 0.001930333 -0.002326103 6 6 -0.001820965 -0.000463638 -0.003859689 7 1 0.000017391 0.000030556 -0.000182675 8 1 -0.000112412 0.000107359 -0.000074253 9 1 -0.000112411 -0.000107359 -0.000074253 10 1 0.000017392 -0.000030556 -0.000182677 11 6 -0.022738482 0.017652086 0.027040362 12 1 0.000766438 -0.001400114 0.000758822 13 1 -0.002146863 0.001544367 0.003081152 14 6 -0.022738533 -0.017652152 0.027040373 15 1 0.000766439 0.001400111 0.000758822 16 1 -0.002146870 -0.001544374 0.003081155 17 16 0.040026699 0.000000040 -0.048864041 18 8 0.010586276 0.000000018 0.000087353 19 8 0.001965896 0.000000027 -0.018488436 ------------------------------------------------------------------- Cartesian Forces: Max 0.048864041 RMS 0.011727968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652259 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17547 # 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 0.723778 -0.709269 -0.619823 2 6 0 0.723778 0.709270 -0.619823 3 6 0 1.826122 1.408711 -0.106751 4 6 0 2.907499 0.701655 0.420171 5 6 0 2.907499 -0.701656 0.420171 6 6 0 1.826122 -1.408711 -0.106751 7 1 0 1.820205 2.496766 -0.089267 8 1 0 3.751927 1.240088 0.848494 9 1 0 3.751927 -1.240089 0.848494 10 1 0 1.820204 -2.496766 -0.089268 11 6 0 -0.620720 -1.286029 -0.835440 12 1 0 -0.998518 -1.198508 -1.864880 13 1 0 -0.720595 -2.337153 -0.557824 14 6 0 -0.620720 1.286030 -0.835439 15 1 0 -0.998518 1.198510 -1.864879 16 1 0 -0.720594 2.337154 -0.557822 17 16 0 -1.659643 0.000000 0.229368 18 8 0 -3.042299 0.000000 -0.186738 19 8 0 -1.383133 -0.000001 1.651192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442181 1.402720 0.000000 4 C 2.800167 2.418736 1.395332 0.000000 5 C 2.418736 2.800167 2.429129 1.403311 0.000000 6 C 1.402720 2.442181 2.817422 2.429129 1.395332 7 H 3.429622 2.163050 1.088211 2.159666 3.416378 8 H 3.889169 3.406965 2.156305 1.089233 2.160298 9 H 3.406965 3.889169 3.411357 2.160298 1.089233 10 H 2.163050 3.429621 3.905520 3.416378 2.159666 11 C 1.478789 2.415654 3.712095 4.239786 3.790301 12 H 2.180785 2.855886 4.226961 4.908060 4.552504 13 H 2.177168 3.372054 4.552003 4.832586 4.098095 14 C 2.415654 1.478789 2.555988 3.790301 4.239786 15 H 2.855886 2.180785 3.333735 4.552504 4.908060 16 H 3.372054 2.177168 2.747951 4.098095 4.832586 17 S 2.627715 2.627715 3.774653 4.624664 4.624664 18 O 3.856677 3.856677 5.068766 6.021690 6.021690 19 O 3.177994 3.177994 3.920989 4.518546 4.518545 6 7 8 9 10 6 C 0.000000 7 H 3.905520 0.000000 8 H 3.411357 2.488008 0.000000 9 H 2.156305 4.309875 2.480176 0.000000 10 H 1.088211 4.993532 4.309875 2.488008 0.000000 11 C 2.555988 4.563379 5.323246 4.685913 2.825025 12 H 3.333736 4.975243 5.989647 5.470910 3.575397 13 H 2.747951 5.481056 5.897273 4.815052 2.588567 14 C 3.712095 2.825025 4.685913 5.323246 4.563379 15 H 4.226961 3.575397 5.470910 5.989648 4.975244 16 H 4.552002 2.588567 4.815052 5.897273 5.481056 17 S 3.774652 4.294731 5.586254 5.586253 4.294730 18 O 5.068765 5.466926 6.983626 6.983625 5.466925 19 O 3.920988 4.418644 5.343312 5.343311 4.418643 11 12 13 14 15 11 C 0.000000 12 H 1.100063 0.000000 13 H 1.091744 1.755605 0.000000 14 C 2.572060 2.715770 3.635175 0.000000 15 H 2.715771 2.397017 3.779754 1.100063 0.000000 16 H 3.635175 3.779754 4.674306 1.091744 1.755605 17 S 1.966481 2.501876 2.638895 1.966482 2.501876 18 O 2.817575 2.903381 3.315162 2.817575 2.903381 19 O 2.901462 3.734583 3.283441 2.901463 3.734583 16 17 18 19 16 H 0.000000 17 S 2.638895 0.000000 18 O 3.315163 1.443911 0.000000 19 O 3.283442 1.448462 2.476049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341973 0.7271768 0.6735284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0041644499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568140387774E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002361826 -0.000494051 0.009297513 2 6 -0.002361834 0.000494047 0.009297515 3 6 -0.001613783 0.000618338 -0.003474494 4 6 0.001143857 -0.001528541 -0.002629941 5 6 0.001143861 0.001528536 -0.002629940 6 6 -0.001613773 -0.000618339 -0.003474499 7 1 0.000030571 0.000046029 -0.000209739 8 1 -0.000086709 0.000091801 -0.000124404 9 1 -0.000086709 -0.000091801 -0.000124404 10 1 0.000030572 -0.000046029 -0.000209741 11 6 -0.020168895 0.015266921 0.025326671 12 1 0.000516309 -0.001366059 0.000924431 13 1 -0.001990634 0.001385648 0.003027087 14 6 -0.020168947 -0.015266988 0.025326689 15 1 0.000516310 0.001366056 0.000924432 16 1 -0.001990642 -0.001385655 0.003027090 17 16 0.036206914 0.000000043 -0.045318600 18 8 0.010173736 0.000000019 -0.000813241 19 8 0.002681621 0.000000027 -0.018142425 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318600 RMS 0.010792971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592468 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41973 # 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 0.722290 -0.709551 -0.614571 2 6 0 0.722290 0.709551 -0.614571 3 6 0 1.825258 1.409092 -0.108594 4 6 0 2.908084 0.700892 0.418607 5 6 0 2.908084 -0.700893 0.418607 6 6 0 1.825258 -1.409092 -0.108595 7 1 0 1.820446 2.497113 -0.090768 8 1 0 3.751442 1.240641 0.847465 9 1 0 3.751441 -1.240642 0.847465 10 1 0 1.820445 -2.497113 -0.090769 11 6 0 -0.631323 -1.278184 -0.821700 12 1 0 -0.995885 -1.207601 -1.858703 13 1 0 -0.733265 -2.328498 -0.537794 14 6 0 -0.631322 1.278185 -0.821699 15 1 0 -0.995884 1.207603 -1.858702 16 1 0 -0.733264 2.328498 -0.537792 17 16 0 -1.652439 0.000000 0.220219 18 8 0 -3.038128 0.000000 -0.187287 19 8 0 -1.381848 -0.000001 1.643661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441557 1.400681 0.000000 4 C 2.799019 2.417691 1.397140 0.000000 5 C 2.417691 2.799019 2.429504 1.401785 0.000000 6 C 1.400681 2.441557 2.818184 2.429504 1.397140 7 H 3.429725 2.162335 1.088178 2.160748 3.416089 8 H 3.888003 3.405197 2.156991 1.089266 2.159798 9 H 3.405197 3.888003 3.412524 2.159798 1.089266 10 H 2.162335 3.429725 3.906249 3.416089 2.160748 11 C 1.482738 2.413765 3.710089 4.240578 3.794605 12 H 2.179000 2.859277 4.227152 4.906064 4.547952 13 H 2.178422 3.369611 4.549706 4.832321 4.101612 14 C 2.413765 1.482738 2.561336 3.794605 4.240578 15 H 2.859277 2.179000 3.326007 4.547952 4.906064 16 H 3.369611 2.178422 2.752373 4.101612 4.832321 17 S 2.615277 2.615278 3.766701 4.618331 4.618331 18 O 3.850555 3.850555 5.064016 6.017956 6.017956 19 O 3.167091 3.167092 3.916819 4.516140 4.516140 6 7 8 9 10 6 C 0.000000 7 H 3.906249 0.000000 8 H 3.412525 2.487518 0.000000 9 H 2.156991 4.310434 2.481284 0.000000 10 H 1.088178 4.994226 4.310434 2.487518 0.000000 11 C 2.561336 4.560515 5.323459 4.690004 2.833939 12 H 3.326007 4.978175 5.987850 5.464571 3.566531 13 H 2.752373 5.477937 5.896634 4.818191 2.598018 14 C 3.710089 2.833939 4.690004 5.323459 4.560515 15 H 4.227152 3.566531 5.464571 5.987850 4.978175 16 H 4.549706 2.598018 4.818191 5.896634 5.477936 17 S 3.766701 4.288732 5.579835 5.579835 4.288731 18 O 5.064015 5.463573 6.979123 6.979122 5.463572 19 O 3.916818 4.415712 5.340766 5.340765 4.415710 11 12 13 14 15 11 C 0.000000 12 H 1.101483 0.000000 13 H 1.092773 1.752193 0.000000 14 C 2.556369 2.717981 3.619275 0.000000 15 H 2.717981 2.415205 3.783884 1.101483 0.000000 16 H 3.619275 3.783884 4.656996 1.092773 1.752193 17 S 1.939595 2.492245 2.615600 1.939595 2.492245 18 O 2.798025 2.902187 3.295019 2.798026 2.902188 19 O 2.876637 3.724758 3.255964 2.876638 3.724758 16 17 18 19 16 H 0.000000 17 S 2.615601 0.000000 18 O 3.295019 1.444366 0.000000 19 O 3.255964 1.448932 2.468933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525330 0.7295642 0.6748246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3863602259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614775314671E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002934008 -0.000523636 0.009303001 2 6 -0.002934018 0.000523631 0.009303005 3 6 -0.001441053 0.000728259 -0.003055548 4 6 0.000930791 -0.001170149 -0.002913009 5 6 0.000930796 0.001170146 -0.002913007 6 6 -0.001441041 -0.000728262 -0.003055553 7 1 0.000040178 0.000057420 -0.000236339 8 1 -0.000057424 0.000074334 -0.000181187 9 1 -0.000057423 -0.000074334 -0.000181186 10 1 0.000040179 -0.000057420 -0.000236340 11 6 -0.017351251 0.012472067 0.023192560 12 1 0.000310248 -0.001351585 0.001026788 13 1 -0.001785649 0.001196110 0.002933128 14 6 -0.017351303 -0.012472136 0.023192584 15 1 0.000310248 0.001351581 0.001026790 16 1 -0.001785656 -0.001196117 0.002933131 17 16 0.031693202 0.000000043 -0.040967087 18 8 0.009504885 0.000000019 -0.001780403 19 8 0.003378299 0.000000027 -0.017391328 ------------------------------------------------------------------- Cartesian Forces: Max 0.040967087 RMS 0.009686278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615963 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66397 # 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 0.720311 -0.709873 -0.608711 2 6 0 0.720311 0.709873 -0.608711 3 6 0 1.824389 1.409575 -0.110387 4 6 0 2.908612 0.700248 0.416682 5 6 0 2.908612 -0.700248 0.416682 6 6 0 1.824389 -1.409575 -0.110388 7 1 0 1.820777 2.497573 -0.092644 8 1 0 3.751132 1.241126 0.845859 9 1 0 3.751132 -1.241128 0.845859 10 1 0 1.820776 -2.497573 -0.092645 11 6 0 -0.641374 -1.271253 -0.807754 12 1 0 -0.994275 -1.217777 -1.851215 13 1 0 -0.745761 -2.320329 -0.516181 14 6 0 -0.641374 1.271254 -0.807753 15 1 0 -0.994274 1.217779 -1.851214 16 1 0 -0.745760 2.320330 -0.516179 17 16 0 -1.645501 0.000000 0.211072 18 8 0 -3.033827 0.000000 -0.188374 19 8 0 -1.380086 -0.000001 1.635665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441183 1.398891 0.000000 4 C 2.797951 2.416647 1.398745 0.000000 5 C 2.416647 2.797951 2.429958 1.400496 0.000000 6 C 1.398891 2.441183 2.819150 2.429958 1.398745 7 H 3.430023 2.161763 1.088149 2.161754 3.415971 8 H 3.886907 3.403510 2.157573 1.089304 2.159391 9 H 3.403510 3.886907 3.413644 2.159391 1.089304 10 H 2.161763 3.430023 3.907190 3.415971 2.161754 11 C 1.486254 2.412191 3.708523 4.241280 3.798380 12 H 2.177518 2.863469 4.228277 4.904559 4.543535 13 H 2.179794 3.367501 4.547805 4.832035 4.104795 14 C 2.412191 1.486254 2.566211 3.798380 4.241280 15 H 2.863469 2.177518 3.318453 4.543535 4.904559 16 H 3.367500 2.179794 2.756776 4.104794 4.832035 17 S 2.602505 2.602505 3.759039 4.612220 4.612219 18 O 3.843716 3.843716 5.059174 6.014068 6.014068 19 O 3.154808 3.154808 3.912066 4.513225 4.513224 6 7 8 9 10 6 C 0.000000 7 H 3.907190 0.000000 8 H 3.413644 2.487111 0.000000 9 H 2.157573 4.311026 2.482254 0.000000 10 H 1.088149 4.995147 4.311026 2.487111 0.000000 11 C 2.566211 4.558247 5.323589 4.693554 2.842081 12 H 3.318453 4.982059 5.986593 5.458354 3.557380 13 H 2.756776 5.475280 5.895861 4.820983 2.607280 14 C 3.708523 2.842081 4.693554 5.323589 4.558247 15 H 4.228277 3.557380 5.458354 5.986593 4.982059 16 H 4.547804 2.607280 4.820983 5.895860 5.475279 17 S 3.759039 4.283129 5.573778 5.573778 4.283128 18 O 5.059174 5.460239 6.974647 6.974647 5.460238 19 O 3.912065 4.412533 5.337939 5.337938 4.412532 11 12 13 14 15 11 C 0.000000 12 H 1.102819 0.000000 13 H 1.093834 1.749199 0.000000 14 C 2.542506 2.721879 3.604911 0.000000 15 H 2.721879 2.435556 3.789760 1.102819 0.000000 16 H 3.604911 3.789760 4.640660 1.093834 1.749199 17 S 1.913729 2.481955 2.592751 1.913730 2.481955 18 O 2.779126 2.899619 3.275154 2.779127 2.899620 19 O 2.851679 3.713511 3.227497 2.851679 3.713511 16 17 18 19 16 H 0.000000 17 S 2.592751 0.000000 18 O 3.275154 1.444647 0.000000 19 O 3.227498 1.449108 2.462109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708531 0.7320527 0.6760781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7734786012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656342512621E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003325002 -0.000512766 0.009192581 2 6 -0.003325013 0.000512758 0.009192587 3 6 -0.001298408 0.000790953 -0.002608537 4 6 0.000739210 -0.000862478 -0.003165680 5 6 0.000739216 0.000862476 -0.003165679 6 6 -0.001298395 -0.000790956 -0.002608542 7 1 0.000046481 0.000064383 -0.000260029 8 1 -0.000024316 0.000055857 -0.000243723 9 1 -0.000024316 -0.000055857 -0.000243723 10 1 0.000046482 -0.000064384 -0.000260030 11 6 -0.014362289 0.009372181 0.020697185 12 1 0.000157291 -0.001356167 0.001068171 13 1 -0.001535859 0.000983021 0.002797719 14 6 -0.014362338 -0.009372247 0.020697213 15 1 0.000157290 0.001356163 0.001068173 16 1 -0.001535865 -0.000983027 0.002797722 17 16 0.026603135 0.000000042 -0.035943090 18 8 0.008581841 0.000000020 -0.002788140 19 8 0.004020857 0.000000027 -0.016224178 ------------------------------------------------------------------- Cartesian Forces: Max 0.035943090 RMS 0.008446437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738285 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90817 # 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 0.717812 -0.710226 -0.602093 2 6 0 0.717812 0.710227 -0.602093 3 6 0 1.823486 1.410160 -0.112116 4 6 0 2.909094 0.699710 0.414294 5 6 0 2.909094 -0.699711 0.414294 6 6 0 1.823485 -1.410160 -0.112117 7 1 0 1.821200 2.498146 -0.094986 8 1 0 3.751081 1.241524 0.843445 9 1 0 3.751081 -1.241525 0.843445 10 1 0 1.821198 -2.498146 -0.094986 11 6 0 -0.650736 -1.265594 -0.793619 12 1 0 -0.993489 -1.229607 -1.842476 13 1 0 -0.757809 -2.312877 -0.492649 14 6 0 -0.650736 1.265595 -0.793618 15 1 0 -0.993489 1.229609 -1.842475 16 1 0 -0.757809 2.312877 -0.492647 17 16 0 -1.638965 0.000000 0.201984 18 8 0 -3.029447 0.000000 -0.190182 19 8 0 -1.377730 -0.000001 1.627210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420453 0.000000 3 C 2.441030 1.397318 0.000000 4 C 2.796905 2.415547 1.400140 0.000000 5 C 2.415547 2.796905 2.430474 1.399420 0.000000 6 C 1.397318 2.441030 2.820320 2.430474 1.400140 7 H 3.430492 2.161314 1.088124 2.162696 3.416016 8 H 3.885824 3.401849 2.158046 1.089346 2.159052 9 H 3.401849 3.885824 3.414696 2.159052 1.089346 10 H 2.161314 3.430492 3.908344 3.416016 2.162696 11 C 1.489308 2.411115 3.707543 4.241918 3.801535 12 H 2.176432 2.868808 4.230586 4.903614 4.539158 13 H 2.181267 3.365797 4.546305 4.831605 4.107436 14 C 2.411115 1.489308 2.570431 3.801535 4.241918 15 H 2.868808 2.176432 3.310904 4.539158 4.903614 16 H 3.365797 2.181267 2.760939 4.107436 4.831604 17 S 2.589471 2.589471 3.751769 4.606464 4.606463 18 O 3.836149 3.836149 5.054265 6.010096 6.010096 19 O 3.140941 3.140941 3.906608 4.509725 4.509724 6 7 8 9 10 6 C 0.000000 7 H 3.908344 0.000000 8 H 3.414696 2.486804 0.000000 9 H 2.158046 4.311639 2.483049 0.000000 10 H 1.088124 4.996292 4.311639 2.486804 0.000000 11 C 2.570431 4.556785 5.323684 4.696440 2.849164 12 H 3.310904 4.987217 5.985951 5.452087 3.547588 13 H 2.760939 5.473149 5.894829 4.823176 2.616055 14 C 3.707543 2.849164 4.696440 5.323684 4.556785 15 H 4.230586 3.547587 5.452087 5.985951 4.987218 16 H 4.546305 2.616055 4.823176 5.894828 5.473149 17 S 3.751768 4.278044 5.568254 5.568253 4.278043 18 O 5.054265 5.456974 6.970318 6.970317 5.456973 19 O 3.906607 4.409064 5.334827 5.334826 4.409062 11 12 13 14 15 11 C 0.000000 12 H 1.104026 0.000000 13 H 1.094920 1.746726 0.000000 14 C 2.531189 2.728299 3.592702 0.000000 15 H 2.728299 2.459216 3.798260 1.104026 0.000000 16 H 3.592702 3.798260 4.625754 1.094920 1.746726 17 S 1.889325 2.471515 2.570670 1.889326 2.471515 18 O 2.761182 2.896054 3.255951 2.761183 2.896054 19 O 2.826776 3.701120 3.198046 2.826776 3.701120 16 17 18 19 16 H 0.000000 17 S 2.570671 0.000000 18 O 3.255952 1.444727 0.000000 19 O 3.198046 1.448970 2.455827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889176 0.7346404 0.6772597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1600893515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692443348439E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003526962 -0.000477075 0.008942479 2 6 -0.003526975 0.000477065 0.008942486 3 6 -0.001176963 0.000804926 -0.002139145 4 6 0.000587630 -0.000609300 -0.003376484 5 6 0.000587636 0.000609299 -0.003376483 6 6 -0.001176949 -0.000804930 -0.002139151 7 1 0.000049767 0.000066618 -0.000277467 8 1 0.000012847 0.000037387 -0.000310384 9 1 0.000012848 -0.000037387 -0.000310384 10 1 0.000049769 -0.000066618 -0.000277469 11 6 -0.011309593 0.006129051 0.017934650 12 1 0.000062429 -0.001374061 0.001054326 13 1 -0.001248632 0.000757372 0.002618859 14 6 -0.011309638 -0.006129110 0.017934680 15 1 0.000062427 0.001374058 0.001054329 16 1 -0.001248637 -0.000757378 0.002618861 17 16 0.021119126 0.000000038 -0.030446729 18 8 0.007419300 0.000000020 -0.003798621 19 8 0.004560569 0.000000026 -0.014648353 ------------------------------------------------------------------- Cartesian Forces: Max 0.030446729 RMS 0.007131836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978841 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # 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 0.714764 -0.710606 -0.594559 2 6 0 0.714764 0.710606 -0.594558 3 6 0 1.822520 1.410843 -0.113747 4 6 0 2.909560 0.699268 0.411313 5 6 0 2.909559 -0.699269 0.411313 6 6 0 1.822519 -1.410843 -0.113747 7 1 0 1.821720 2.498826 -0.097879 8 1 0 3.751425 1.241809 0.839896 9 1 0 3.751425 -1.241810 0.839896 10 1 0 1.821719 -2.498826 -0.097880 11 6 0 -0.659191 -1.261676 -0.779363 12 1 0 -0.993234 -1.243796 -1.832558 13 1 0 -0.768964 -2.306453 -0.466883 14 6 0 -0.659190 1.261677 -0.779362 15 1 0 -0.993234 1.243798 -1.832557 16 1 0 -0.768964 2.306454 -0.466881 17 16 0 -1.633043 0.000000 0.193063 18 8 0 -3.025091 0.000000 -0.192961 19 8 0 -1.374647 -0.000001 1.618358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421212 0.000000 3 C 2.441075 1.395934 0.000000 4 C 2.795827 2.414339 1.401315 0.000000 5 C 2.414339 2.795827 2.431032 1.398538 0.000000 6 C 1.395934 2.441075 2.821686 2.431032 1.401315 7 H 3.431107 2.160965 1.088099 2.163580 3.416209 8 H 3.884700 3.400168 2.158398 1.089390 2.158751 9 H 3.400168 3.884700 3.415652 2.158751 1.089390 10 H 2.160965 3.431107 3.909702 3.416209 2.163580 11 C 1.491839 2.410768 3.707329 4.242522 3.803944 12 H 2.175820 2.875689 4.234370 4.903290 4.534673 13 H 2.182769 3.364580 4.545194 4.830852 4.109234 14 C 2.410768 1.491839 2.573748 3.803943 4.242522 15 H 2.875689 2.175820 3.303131 4.534673 4.903290 16 H 3.364580 2.182769 2.764527 4.109234 4.830852 17 S 2.576336 2.576336 3.745067 4.601288 4.601288 18 O 3.827892 3.827893 5.049365 6.006180 6.006180 19 O 3.125316 3.125316 3.900326 4.505592 4.505592 6 7 8 9 10 6 C 0.000000 7 H 3.909702 0.000000 8 H 3.415652 2.486619 0.000000 9 H 2.158398 4.312255 2.483620 0.000000 10 H 1.088099 4.997653 4.312255 2.486619 0.000000 11 C 2.573748 4.556393 5.323812 4.698502 2.854798 12 H 3.303131 4.994026 5.985986 5.445530 3.536689 13 H 2.764527 5.471611 5.893366 4.824422 2.623892 14 C 3.707329 2.854798 4.698502 5.323812 4.556393 15 H 4.234370 3.536688 5.445530 5.985986 4.994026 16 H 4.545194 2.623893 4.824422 5.893366 5.471610 17 S 3.745066 4.273660 5.563540 5.563540 4.273659 18 O 5.049364 5.453875 6.966352 6.966351 5.453874 19 O 3.900325 4.405266 5.331483 5.331482 4.405265 11 12 13 14 15 11 C 0.000000 12 H 1.105045 0.000000 13 H 1.096017 1.744879 0.000000 14 C 2.523354 2.738285 3.583469 0.000000 15 H 2.738285 2.487594 3.810465 1.105045 0.000000 16 H 3.583469 3.810465 4.612907 1.096017 1.744879 17 S 1.867037 2.461610 2.549880 1.867037 2.461610 18 O 2.744664 2.892015 3.238035 2.744665 2.892016 19 O 2.802279 3.687997 3.167776 2.802280 3.687997 16 17 18 19 16 H 0.000000 17 S 2.549880 0.000000 18 O 3.238035 1.444580 0.000000 19 O 3.167777 1.448529 2.450478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063334 0.7373063 0.6783216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5368145612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722999287544E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003533983 -0.000426555 0.008527990 2 6 -0.003533996 0.000426543 0.008527998 3 6 -0.001063264 0.000769934 -0.001656537 4 6 0.000498183 -0.000411257 -0.003532006 5 6 0.000498190 0.000411257 -0.003532005 6 6 -0.001063249 -0.000769939 -0.001656543 7 1 0.000050200 0.000063920 -0.000284163 8 1 0.000053869 0.000020161 -0.000378081 9 1 0.000053870 -0.000020160 -0.000378080 10 1 0.000050201 -0.000063921 -0.000284164 11 6 -0.008351282 0.002988120 0.015055393 12 1 0.000024898 -0.001392595 0.000995357 13 1 -0.000938419 0.000535957 0.002396103 14 6 -0.008351321 -0.002988172 0.015055422 15 1 0.000024896 0.001392592 0.000995360 16 1 -0.000938423 -0.000535962 0.002396105 17 16 0.015530291 0.000000031 -0.024779614 18 8 0.006060420 0.000000020 -0.004754384 19 8 0.004928919 0.000000025 -0.012714151 ------------------------------------------------------------------- Cartesian Forces: Max 0.024779614 RMS 0.005829199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350111 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39633 # 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 0.711179 -0.711004 -0.586002 2 6 0 0.711179 0.711004 -0.586002 3 6 0 1.821480 1.411608 -0.115210 4 6 0 2.910073 0.698913 0.407593 5 6 0 2.910072 -0.698914 0.407593 6 6 0 1.821479 -1.411608 -0.115210 7 1 0 1.822338 2.499594 -0.101353 8 1 0 3.752369 1.241958 0.834801 9 1 0 3.752368 -1.241959 0.834801 10 1 0 1.822337 -2.499594 -0.101353 11 6 0 -0.666440 -1.260016 -0.765141 12 1 0 -0.993088 -1.261034 -1.821598 13 1 0 -0.778566 -2.301437 -0.438793 14 6 0 -0.666440 1.260017 -0.765140 15 1 0 -0.993088 1.261036 -1.821597 16 1 0 -0.778565 2.301437 -0.438791 17 16 0 -1.628042 0.000000 0.184491 18 8 0 -3.020951 0.000000 -0.197007 19 8 0 -1.370741 -0.000001 1.609298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422008 0.000000 3 C 2.441289 1.394725 0.000000 4 C 2.794679 2.412988 1.402245 0.000000 5 C 2.412988 2.794679 2.431596 1.397827 0.000000 6 C 1.394725 2.441289 2.823216 2.431596 1.402245 7 H 3.431835 2.160697 1.088074 2.164403 3.416525 8 H 3.883501 3.398445 2.158619 1.089435 2.158461 9 H 3.398445 3.883501 3.416471 2.158461 1.089435 10 H 2.160697 3.431835 3.911226 3.416525 2.164403 11 C 1.493767 2.411399 3.708063 4.243130 3.805468 12 H 2.175720 2.884469 4.239879 4.903606 4.529893 13 H 2.184145 3.363898 4.544408 4.829547 4.109806 14 C 2.411399 1.493767 2.575875 3.805468 4.243130 15 H 2.884469 2.175720 3.294878 4.529893 4.903606 16 H 3.363898 2.184145 2.767081 4.109806 4.829547 17 S 2.563424 2.563424 3.739206 4.597036 4.597036 18 O 3.819114 3.819115 5.044647 6.002588 6.002587 19 O 3.107935 3.107935 3.893179 4.500882 4.500882 6 7 8 9 10 6 C 0.000000 7 H 3.911226 0.000000 8 H 3.416471 2.486574 0.000000 9 H 2.158619 4.312844 2.483918 0.000000 10 H 1.088074 4.999187 4.312844 2.486574 0.000000 11 C 2.575875 4.557335 5.324055 4.699576 2.858527 12 H 3.294878 5.002818 5.986718 5.438398 3.524186 13 H 2.767081 5.470691 5.891270 4.824303 2.630177 14 C 3.708063 2.858528 4.699576 5.324055 4.557334 15 H 4.239879 3.524186 5.438398 5.986718 5.002819 16 H 4.544408 2.630177 4.824303 5.891270 5.470691 17 S 3.739205 4.270222 5.560053 5.560052 4.270222 18 O 5.044646 5.451107 6.963113 6.963113 5.451106 19 O 3.893178 4.401142 5.328092 5.328091 4.401141 11 12 13 14 15 11 C 0.000000 12 H 1.105803 0.000000 13 H 1.097102 1.743733 0.000000 14 C 2.520033 2.752908 3.578132 0.000000 15 H 2.752908 2.522071 3.827451 1.105803 0.000000 16 H 3.578132 3.827451 4.602874 1.097102 1.743733 17 S 1.847734 2.453114 2.531147 1.847734 2.453114 18 O 2.730226 2.888205 3.222322 2.730227 2.888206 19 O 2.778784 3.674762 3.137189 2.778784 3.674762 16 17 18 19 16 H 0.000000 17 S 2.531147 0.000000 18 O 3.222323 1.444207 0.000000 19 O 3.137190 1.447853 2.446616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225198 0.7399890 0.6791912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887792072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748355284028E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003349062 -0.000366594 0.007935590 2 6 -0.003349074 0.000366581 0.007935599 3 6 -0.000940424 0.000689091 -0.001178373 4 6 0.000494037 -0.000265773 -0.003618932 5 6 0.000494045 0.000265774 -0.003618931 6 6 -0.000940408 -0.000689096 -0.001178379 7 1 0.000047755 0.000056444 -0.000274845 8 1 0.000097310 0.000005634 -0.000441467 9 1 0.000097310 -0.000005633 -0.000441467 10 1 0.000047757 -0.000056445 -0.000274846 11 6 -0.005701491 0.000281185 0.012277960 12 1 0.000035058 -0.001391580 0.000906610 13 1 -0.000631185 0.000341719 0.002134841 14 6 -0.005701521 -0.000281227 0.012277986 15 1 0.000035057 0.001391577 0.000906613 16 1 -0.000631189 -0.000341723 0.002134842 17 16 0.010258197 0.000000023 -0.019358717 18 8 0.004600092 0.000000019 -0.005572768 19 8 0.005037736 0.000000023 -0.010551313 ------------------------------------------------------------------- Cartesian Forces: Max 0.019358717 RMS 0.004650577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842460 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64020 # 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 0.707170 -0.711404 -0.576485 2 6 0 0.707170 0.711404 -0.576485 3 6 0 1.820392 1.412412 -0.116398 4 6 0 2.910755 0.698634 0.403023 5 6 0 2.910754 -0.698635 0.403023 6 6 0 1.820391 -1.412412 -0.116398 7 1 0 1.823033 2.500399 -0.105270 8 1 0 3.754173 1.241957 0.827761 9 1 0 3.754173 -1.241958 0.827761 10 1 0 1.823032 -2.500399 -0.105270 11 6 0 -0.672196 -1.260941 -0.751208 12 1 0 -0.992552 -1.281618 -1.809850 13 1 0 -0.785877 -2.298114 -0.408782 14 6 0 -0.672195 1.260942 -0.751207 15 1 0 -0.992551 1.281620 -1.809849 16 1 0 -0.785876 2.298114 -0.408780 17 16 0 -1.624303 0.000000 0.176518 18 8 0 -3.017300 0.000000 -0.202581 19 8 0 -1.366065 -0.000001 1.600381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422808 0.000000 3 C 2.441625 1.393683 0.000000 4 C 2.793462 2.411511 1.402914 0.000000 5 C 2.411511 2.793462 2.432120 1.397269 0.000000 6 C 1.393683 2.441625 2.824824 2.432120 1.402914 7 H 3.432619 2.160486 1.088048 2.165146 3.416916 8 H 3.882236 3.396708 2.158704 1.089476 2.158160 9 H 3.396708 3.882236 3.417108 2.158160 1.089476 10 H 2.160486 3.432619 3.912828 3.416916 2.165146 11 C 1.495048 2.413157 3.709824 4.243786 3.806044 12 H 2.176095 2.895235 4.247144 4.904489 4.524652 13 H 2.185169 3.363705 4.543801 4.827485 4.108825 14 C 2.413157 1.495048 2.576609 3.806044 4.243786 15 H 2.895235 2.176095 3.285960 4.524652 4.904489 16 H 3.363705 2.185169 2.768138 4.108825 4.827485 17 S 2.551250 2.551250 3.734518 4.594142 4.594142 18 O 3.810194 3.810195 5.040397 5.999723 5.999723 19 O 3.089198 3.089199 3.885325 4.495881 4.495880 6 7 8 9 10 6 C 0.000000 7 H 3.912828 0.000000 8 H 3.417108 2.486670 0.000000 9 H 2.158704 4.313362 2.483916 0.000000 10 H 1.088048 5.000799 4.313362 2.486670 0.000000 11 C 2.576609 4.559724 5.324508 4.699600 2.860010 12 H 3.285960 5.013659 5.988057 5.430466 3.509777 13 H 2.768138 5.470307 5.888395 4.822505 2.634283 14 C 3.709823 2.860010 4.699600 5.324508 4.559724 15 H 4.247144 3.509777 5.430466 5.988057 5.013659 16 H 4.543800 2.634283 4.822505 5.888395 5.470307 17 S 3.734518 4.267965 5.558290 5.558289 4.267965 18 O 5.040396 5.448880 6.961101 6.961100 5.448880 19 O 3.885324 4.396771 5.325058 5.325058 4.396770 11 12 13 14 15 11 C 0.000000 12 H 1.106245 0.000000 13 H 1.098138 1.743264 0.000000 14 C 2.521883 2.772718 3.577297 0.000000 15 H 2.772718 2.563239 3.849701 1.106245 0.000000 16 H 3.577297 3.849701 4.596228 1.098138 1.743264 17 S 1.832254 2.446899 2.515325 1.832255 2.446899 18 O 2.718544 2.885389 3.209844 2.718544 2.885389 19 O 2.757063 3.662203 3.107198 2.757063 3.662203 16 17 18 19 16 H 0.000000 17 S 2.515326 0.000000 18 O 3.209845 1.443661 0.000000 19 O 3.107198 1.447091 2.444841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368332 0.7425685 0.6797800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973514830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769272873301E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002998548 -0.000300846 0.007184483 2 6 -0.002998559 0.000300833 0.007184491 3 6 -0.000792570 0.000572635 -0.000733355 4 6 0.000589229 -0.000166427 -0.003630611 5 6 0.000589237 0.000166429 -0.003630610 6 6 -0.000792554 -0.000572641 -0.000733361 7 1 0.000042505 0.000045325 -0.000245614 8 1 0.000139727 -0.000004863 -0.000493158 9 1 0.000139728 0.000004863 -0.000493158 10 1 0.000042507 -0.000045326 -0.000245615 11 6 -0.003580609 -0.001658331 0.009849353 12 1 0.000072471 -0.001348359 0.000806915 13 1 -0.000363455 0.000197386 0.001851256 14 6 -0.003580632 0.001658299 0.009849374 15 1 0.000072470 0.001348356 0.000806917 16 1 -0.000363457 -0.000197390 0.001851257 17 16 0.005786572 0.000000015 -0.014636978 18 8 0.003193827 0.000000018 -0.006158437 19 8 0.004802111 0.000000021 -0.008383149 ------------------------------------------------------------------- Cartesian Forces: Max 0.014636978 RMS 0.003696011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449087 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88397 # 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 0.702975 -0.711780 -0.566282 2 6 0 0.702975 0.711781 -0.566282 3 6 0 1.819335 1.413189 -0.117199 4 6 0 2.911790 0.698418 0.397575 5 6 0 2.911790 -0.698419 0.397575 6 6 0 1.819335 -1.413189 -0.117199 7 1 0 1.823757 2.501171 -0.109261 8 1 0 3.757082 1.241824 0.818560 9 1 0 3.757082 -1.241825 0.818560 10 1 0 1.823756 -2.501171 -0.109262 11 6 0 -0.676372 -1.264265 -0.737783 12 1 0 -0.991225 -1.305055 -1.797625 13 1 0 -0.790496 -2.296423 -0.377765 14 6 0 -0.676372 1.264266 -0.737781 15 1 0 -0.991225 1.305057 -1.797624 16 1 0 -0.790496 2.296423 -0.377763 17 16 0 -1.622039 0.000000 0.169354 18 8 0 -3.014399 0.000000 -0.209763 19 8 0 -1.360942 -0.000001 1.592017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423561 0.000000 3 C 2.442014 1.392806 0.000000 4 C 2.792230 2.409993 1.403334 0.000000 5 C 2.409993 2.792230 2.432557 1.396837 0.000000 6 C 1.392806 2.442014 2.826377 2.432557 1.403334 7 H 3.433377 2.160309 1.088020 2.165783 3.417319 8 H 3.880971 3.395041 2.158674 1.089512 2.157844 9 H 3.395041 3.880971 3.417543 2.157844 1.089512 10 H 2.160309 3.433377 3.914370 3.417319 2.165783 11 C 1.495743 2.415940 3.712470 4.244534 3.805801 12 H 2.176808 2.907602 4.255811 4.905745 4.518898 13 H 2.185654 3.363820 4.543163 4.824640 4.106299 14 C 2.415940 1.495743 2.576015 3.805801 4.244534 15 H 2.907602 2.176808 3.276396 4.518898 4.905746 16 H 3.363820 2.185654 2.767528 4.106299 4.824639 17 S 2.540370 2.540371 3.731256 4.592982 4.592981 18 O 3.801658 3.801659 5.036929 5.998030 5.998030 19 O 3.069958 3.069958 3.877201 4.491183 4.491182 6 7 8 9 10 6 C 0.000000 7 H 3.914370 0.000000 8 H 3.417543 2.486876 0.000000 9 H 2.158674 4.313770 2.483649 0.000000 10 H 1.088020 5.002341 4.313770 2.486876 0.000000 11 C 2.576015 4.563352 5.325242 4.698746 2.859303 12 H 3.276396 5.026137 5.989778 5.421701 3.493620 13 H 2.767528 5.470221 5.884798 4.819111 2.635968 14 C 3.712470 2.859303 4.698746 5.325242 4.563352 15 H 4.255812 3.493620 5.421701 5.989778 5.026137 16 H 4.543163 2.635969 4.819111 5.884798 5.470220 17 S 3.731255 4.266965 5.558646 5.558646 4.266964 18 O 5.036929 5.447358 6.960786 6.960785 5.447357 19 O 3.877200 4.392324 5.323020 5.323019 4.392323 11 12 13 14 15 11 C 0.000000 12 H 1.106374 0.000000 13 H 1.099084 1.743302 0.000000 14 C 2.528531 2.797108 3.580662 0.000000 15 H 2.797108 2.610112 3.876461 1.106374 0.000000 16 H 3.580662 3.876461 4.592846 1.099084 1.743302 17 S 1.820865 2.443379 2.502871 1.820865 2.443379 18 O 2.709897 2.884044 3.201176 2.709897 2.884044 19 O 2.737694 3.650963 3.078799 2.737694 3.650963 16 17 18 19 16 H 0.000000 17 S 2.502871 0.000000 18 O 3.201176 1.443051 0.000000 19 O 3.078800 1.446424 2.445472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489474 0.7448884 0.6800155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4483576185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786695624714E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-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 -0.002539857 -0.000234930 0.006339132 2 6 -0.002539866 0.000234916 0.006339139 3 6 -0.000613078 0.000438829 -0.000353507 4 6 0.000773759 -0.000103093 -0.003575022 5 6 0.000773767 0.000103096 -0.003575022 6 6 -0.000613062 -0.000438834 -0.000353514 7 1 0.000035251 0.000032916 -0.000197583 8 1 0.000176418 -0.000010819 -0.000526630 9 1 0.000176419 0.000010820 -0.000526630 10 1 0.000035253 -0.000032916 -0.000197584 11 6 -0.002097504 -0.002682229 0.007928438 12 1 0.000111953 -0.001250792 0.000712104 13 1 -0.000167013 0.000111992 0.001570303 14 6 -0.002097519 0.002682205 0.007928453 15 1 0.000111952 0.001250791 0.000712106 16 1 -0.000167014 -0.000111995 0.001570304 17 16 0.002441870 0.000000009 -0.010897872 18 8 0.002008291 0.000000016 -0.006447351 19 8 0.004189982 0.000000018 -0.006449262 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897872 RMS 0.002990670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196230 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12780 # 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 0.698872 -0.712112 -0.555740 2 6 0 0.698872 0.712113 -0.555740 3 6 0 1.818429 1.413872 -0.117545 4 6 0 2.913401 0.698250 0.391274 5 6 0 2.913401 -0.698251 0.391274 6 6 0 1.818429 -1.413872 -0.117545 7 1 0 1.824454 2.501838 -0.112820 8 1 0 3.761258 1.241608 0.807208 9 1 0 3.761258 -1.241609 0.807208 10 1 0 1.824453 -2.501838 -0.112821 11 6 0 -0.679187 -1.269271 -0.724877 12 1 0 -0.988994 -1.330191 -1.785124 13 1 0 -0.792683 -2.295882 -0.346697 14 6 0 -0.679187 1.269271 -0.724876 15 1 0 -0.988994 1.330193 -1.785123 16 1 0 -0.792683 2.295882 -0.346695 17 16 0 -1.621216 0.000000 0.163053 18 8 0 -3.012347 0.000000 -0.218444 19 8 0 -1.355936 -0.000001 1.584474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424225 0.000000 3 C 2.442383 1.392081 0.000000 4 C 2.791075 2.408561 1.403558 0.000000 5 C 2.408561 2.791075 2.432884 1.396501 0.000000 6 C 1.392081 2.442383 2.827745 2.432884 1.403558 7 H 3.434034 2.160146 1.087993 2.166298 3.417672 8 H 3.879802 3.393553 2.158571 1.089542 2.157525 9 H 3.393553 3.879802 3.417796 2.157525 1.089542 10 H 2.160146 3.434034 3.915718 3.417672 2.166298 11 C 1.496021 2.419408 3.715669 4.245424 3.805068 12 H 2.177681 2.920836 4.265246 4.907134 4.512731 13 H 2.185580 3.363996 4.542323 4.821254 4.102693 14 C 2.419408 1.496021 2.574460 3.805068 4.245423 15 H 2.920836 2.177681 3.266411 4.512731 4.907134 16 H 3.363996 2.185580 2.765566 4.102693 4.821254 17 S 2.531121 2.531121 3.729468 4.593734 4.593734 18 O 3.793944 3.793944 5.034442 5.997816 5.997815 19 O 3.051205 3.051205 3.869431 4.487596 4.487596 6 7 8 9 10 6 C 0.000000 7 H 3.915718 0.000000 8 H 3.417796 2.487136 0.000000 9 H 2.158571 4.314054 2.483217 0.000000 10 H 1.087993 5.003677 4.314054 2.487136 0.000000 11 C 2.574460 4.567723 5.326289 4.697404 2.856930 12 H 3.266411 5.039498 5.991597 5.412294 3.476325 13 H 2.765566 5.470121 5.880792 4.814703 2.635625 14 C 3.715669 2.856930 4.697404 5.326289 4.567723 15 H 4.265246 3.476325 5.412294 5.991597 5.039498 16 H 4.542323 2.635625 4.814703 5.880792 5.470121 17 S 3.729467 4.267077 5.561255 5.561255 4.267076 18 O 5.034442 5.446558 6.962419 6.962418 5.446557 19 O 3.869431 4.388039 5.322726 5.322725 4.388038 11 12 13 14 15 11 C 0.000000 12 H 1.106262 0.000000 13 H 1.099924 1.743608 0.000000 14 C 2.538542 2.824413 3.586951 0.000000 15 H 2.824413 2.660384 3.905896 1.106262 0.000000 16 H 3.586951 3.905896 4.591764 1.099924 1.743608 17 S 1.812977 2.442234 2.493469 1.812977 2.442234 18 O 2.703915 2.884069 3.196002 2.703915 2.884069 19 O 2.720687 3.641187 3.052498 2.720687 3.641187 16 17 18 19 16 H 0.000000 17 S 2.493469 0.000000 18 O 3.196002 1.442492 0.000000 19 O 3.052498 1.445964 2.448307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591382 0.7468157 0.6798694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6398541083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801419945231E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002043258 -0.000176418 0.005486221 2 6 -0.002043265 0.000176405 0.005486227 3 6 -0.000409150 0.000307530 -0.000058838 4 6 0.001011306 -0.000064604 -0.003473160 5 6 0.001011313 0.000064607 -0.003473160 6 6 -0.000409136 -0.000307534 -0.000058844 7 1 0.000027855 0.000021699 -0.000138326 8 1 0.000203895 -0.000012958 -0.000540079 9 1 0.000203896 0.000012958 -0.000540079 10 1 0.000027857 -0.000021699 -0.000138327 11 6 -0.001181077 -0.002928419 0.006500300 12 1 0.000136844 -0.001106689 0.000628970 13 1 -0.000048880 0.000075149 0.001312928 14 6 -0.001181087 0.002928402 0.006500311 15 1 0.000136843 0.001106687 0.000628971 16 1 -0.000048881 -0.000075151 0.001312928 17 16 0.000219565 0.000000004 -0.008118718 18 8 0.001133593 0.000000014 -0.006446386 19 8 0.003251767 0.000000015 -0.004870939 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118718 RMS 0.002479109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005017593 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37178 # 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 0.695087 -0.712391 -0.545103 2 6 0 0.695087 0.712391 -0.545103 3 6 0 1.817802 1.414420 -0.117432 4 6 0 2.915803 0.698114 0.384126 5 6 0 2.915803 -0.698114 0.384126 6 6 0 1.817801 -1.414420 -0.117432 7 1 0 1.825106 2.502364 -0.115487 8 1 0 3.766788 1.241369 0.793820 9 1 0 3.766787 -1.241370 0.793820 10 1 0 1.825105 -2.502364 -0.115488 11 6 0 -0.681012 -1.275084 -0.712328 12 1 0 -0.985990 -1.355738 -1.772398 13 1 0 -0.793149 -2.295852 -0.316200 14 6 0 -0.681012 1.275085 -0.712327 15 1 0 -0.985990 1.355740 -1.772397 16 1 0 -0.793149 2.295852 -0.316197 17 16 0 -1.621630 0.000000 0.157536 18 8 0 -3.011068 0.000000 -0.228433 19 8 0 -1.351733 -0.000001 1.577833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424782 0.000000 3 C 2.442686 1.391487 0.000000 4 C 2.790084 2.407333 1.403660 0.000000 5 C 2.407333 2.790084 2.433098 1.396228 0.000000 6 C 1.391487 2.442686 2.828840 2.433098 1.403660 7 H 3.434554 2.159980 1.087970 2.166692 3.417938 8 H 3.878819 3.392326 2.158442 1.089564 2.157225 9 H 3.392326 3.878819 3.417915 2.157225 1.089564 10 H 2.159980 3.434554 3.916792 3.417938 2.166692 11 C 1.496074 2.423153 3.719060 4.246505 3.804233 12 H 2.178571 2.934184 4.274803 4.908452 4.506335 13 H 2.185084 3.364041 4.541221 4.817739 4.098725 14 C 2.423153 1.496074 2.572428 3.804233 4.246505 15 H 2.934184 2.178571 3.256318 4.506335 4.908452 16 H 3.364041 2.185084 2.762878 4.098725 4.817739 17 S 2.523565 2.523565 3.729059 4.596412 4.596412 18 O 3.787264 3.787264 5.032980 5.999200 5.999200 19 O 3.033782 3.033782 3.862701 4.485997 4.485997 6 7 8 9 10 6 C 0.000000 7 H 3.916792 0.000000 8 H 3.417915 2.487384 0.000000 9 H 2.158442 4.314222 2.482738 0.000000 10 H 1.087970 5.004728 4.314222 2.487384 0.000000 11 C 2.572428 4.572304 5.327658 4.696013 2.853604 12 H 3.256318 5.052976 5.993274 5.402541 3.458664 13 H 2.762878 5.469773 5.876827 4.810103 2.634043 14 C 3.719060 2.853605 4.696013 5.327658 4.572304 15 H 4.274803 3.458664 5.402541 5.993275 5.052976 16 H 4.541221 2.634044 4.810103 5.876827 5.469773 17 S 3.729059 4.268062 5.566048 5.566048 4.268061 18 O 5.032980 5.446389 6.966012 6.966012 5.446389 19 O 3.862701 4.384229 5.324935 5.324934 4.384228 11 12 13 14 15 11 C 0.000000 12 H 1.106013 0.000000 13 H 1.100663 1.743994 0.000000 14 C 2.550169 2.852716 3.594590 0.000000 15 H 2.852716 2.711478 3.935965 1.106013 0.000000 16 H 3.594590 3.935965 4.591704 1.100663 1.743994 17 S 1.807558 2.442685 2.486311 1.807558 2.442685 18 O 2.699843 2.884925 3.193400 2.699844 2.884925 19 O 2.705650 3.632608 3.028251 2.705650 3.632608 16 17 18 19 16 H 0.000000 17 S 2.486311 0.000000 18 O 3.193400 1.442051 0.000000 19 O 3.028252 1.445713 2.452751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680593 0.7482667 0.6793455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7790233088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813977627524E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001565039 -0.000130395 0.004696960 2 6 -0.001565044 0.000130385 0.004696965 3 6 -0.000196586 0.000192744 0.000148038 4 6 0.001255318 -0.000041590 -0.003347308 5 6 0.001255323 0.000041593 -0.003347309 6 6 -0.000196574 -0.000192748 0.000148032 7 1 0.000022549 0.000012928 -0.000078596 8 1 0.000221255 -0.000012727 -0.000536878 9 1 0.000221256 0.000012728 -0.000536878 10 1 0.000022551 -0.000012928 -0.000078597 11 6 -0.000656081 -0.002692287 0.005437153 12 1 0.000144669 -0.000937634 0.000556249 13 1 0.000008350 0.000066989 0.001087405 14 6 -0.000656087 0.002692273 0.005437160 15 1 0.000144669 0.000937633 0.000556250 16 1 0.000008349 -0.000066991 0.001087405 17 16 -0.001122207 0.000000003 -0.006081803 18 8 0.000558346 0.000000012 -0.006220997 19 8 0.002094983 0.000000012 -0.003623251 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220997 RMS 0.002092412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005771469 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61583 # 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 0.691779 -0.712620 -0.534496 2 6 0 0.691779 0.712620 -0.534496 3 6 0 1.817576 1.414814 -0.116899 4 6 0 2.919171 0.697997 0.376105 5 6 0 2.919170 -0.697997 0.376105 6 6 0 1.817576 -1.414814 -0.116899 7 1 0 1.825754 2.502739 -0.116977 8 1 0 3.773706 1.241154 0.778514 9 1 0 3.773706 -1.241155 0.778513 10 1 0 1.825753 -2.502739 -0.116978 11 6 0 -0.682164 -1.280988 -0.699980 12 1 0 -0.982423 -1.380586 -1.759474 13 1 0 -0.792622 -2.295817 -0.286676 14 6 0 -0.682164 1.280988 -0.699979 15 1 0 -0.982423 1.380587 -1.759473 16 1 0 -0.792622 2.295817 -0.286674 17 16 0 -1.623044 0.000000 0.152715 18 8 0 -3.010404 0.000000 -0.239533 19 8 0 -1.349061 -0.000001 1.572129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442904 1.391001 0.000000 4 C 2.789320 2.406384 1.403706 0.000000 5 C 2.406384 2.789320 2.433215 1.395994 0.000000 6 C 1.391001 2.442904 2.829628 2.433215 1.403706 7 H 3.434931 2.159802 1.087956 2.166976 3.418099 8 H 3.878080 3.391403 2.158324 1.089579 2.156959 9 H 3.391403 3.878080 3.417949 2.156959 1.089579 10 H 2.159802 3.434931 3.917561 3.418099 2.166976 11 C 1.496043 2.426845 3.722369 4.247817 3.803610 12 H 2.179380 2.947038 4.283959 4.909545 4.499895 13 H 2.184348 3.363860 4.539905 4.814520 4.095084 14 C 2.426845 1.496043 2.570329 3.803610 4.247817 15 H 2.947038 2.179380 3.246416 4.499895 4.909545 16 H 3.363860 2.184348 2.760095 4.095084 4.814520 17 S 2.517636 2.517637 3.729914 4.600958 4.600958 18 O 3.781665 3.781665 5.032507 6.002172 6.002171 19 O 3.018397 3.018397 3.857733 4.487256 4.487256 6 7 8 9 10 6 C 0.000000 7 H 3.917561 0.000000 8 H 3.417949 2.487573 0.000000 9 H 2.158324 4.314297 2.482308 0.000000 10 H 1.087956 5.005478 4.314297 2.487573 0.000000 11 C 2.570329 4.576694 5.329345 4.694923 2.849950 12 H 3.246416 5.065951 5.994636 5.392734 3.441347 13 H 2.760095 5.469079 5.873342 4.806068 2.632015 14 C 3.722369 2.849950 4.694923 5.329345 4.576694 15 H 4.283959 3.441347 5.392734 5.994636 5.065951 16 H 4.539905 2.632016 4.806068 5.873342 5.469079 17 S 3.729914 4.269736 5.572881 5.572881 4.269736 18 O 5.032507 5.446755 6.971444 6.971444 5.446755 19 O 3.857733 4.381351 5.330387 5.330387 4.381349 11 12 13 14 15 11 C 0.000000 12 H 1.105713 0.000000 13 H 1.101317 1.744364 0.000000 14 C 2.561976 2.880393 3.602299 0.000000 15 H 2.880393 2.761173 3.964984 1.105713 0.000000 16 H 3.602299 3.964984 4.591634 1.101317 1.744364 17 S 1.803684 2.443948 2.480613 1.803684 2.443948 18 O 2.696969 2.885991 3.192421 2.696969 2.885991 19 O 2.692240 3.624916 3.005919 2.692240 3.624916 16 17 18 19 16 H 0.000000 17 S 2.480613 0.000000 18 O 3.192422 1.441744 0.000000 19 O 3.005920 1.445614 2.458085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763147 0.7491871 0.6784552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738377782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824739438184E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-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 -0.001138795 -0.000096922 0.004012126 2 6 -0.001138800 0.000096913 0.004012130 3 6 0.000008213 0.000101400 0.000275311 4 6 0.001466315 -0.000027470 -0.003212638 5 6 0.001466321 0.000027473 -0.003212640 6 6 0.000008223 -0.000101402 0.000275305 7 1 0.000020887 0.000006594 -0.000027850 8 1 0.000229425 -0.000011556 -0.000522743 9 1 0.000229426 0.000011556 -0.000522743 10 1 0.000020889 -0.000006594 -0.000027851 11 6 -0.000354486 -0.002247016 0.004610428 12 1 0.000141008 -0.000766354 0.000489861 13 1 0.000029493 0.000069494 0.000893688 14 6 -0.000354488 0.002247006 0.004610432 15 1 0.000141008 0.000766353 0.000489862 16 1 0.000029493 -0.000069495 0.000893688 17 16 -0.001865755 0.000000000 -0.004557088 18 8 0.000217444 0.000000010 -0.005856549 19 8 0.000844178 0.000000011 -0.002622729 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856549 RMS 0.001791442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347238 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85987 # 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 0.689056 -0.712805 -0.523987 2 6 0 0.689056 0.712805 -0.523986 3 6 0 1.817858 1.415056 -0.116028 4 6 0 2.923590 0.697891 0.367207 5 6 0 2.923589 -0.697892 0.367206 6 6 0 1.817858 -1.415056 -0.116028 7 1 0 1.826503 2.502972 -0.117237 8 1 0 3.781976 1.240991 0.761438 9 1 0 3.781976 -1.240992 0.761438 10 1 0 1.826502 -2.502972 -0.117238 11 6 0 -0.682826 -1.286500 -0.687801 12 1 0 -0.978457 -1.403830 -1.746475 13 1 0 -0.791618 -2.295496 -0.258545 14 6 0 -0.682826 1.286501 -0.687800 15 1 0 -0.978457 1.403832 -1.746474 16 1 0 -0.791617 2.295496 -0.258543 17 16 0 -1.625250 0.000000 0.148555 18 8 0 -3.010176 0.000000 -0.251533 19 8 0 -1.348617 -0.000001 1.567446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443035 1.390604 0.000000 4 C 2.788804 2.405740 1.403739 0.000000 5 C 2.405740 2.788804 2.433250 1.395783 0.000000 6 C 1.390604 2.443035 2.830113 2.433250 1.403739 7 H 3.435179 2.159612 1.087951 2.167165 3.418159 8 H 3.877601 3.390789 2.158241 1.089589 2.156736 9 H 3.390789 3.877601 3.417938 2.156736 1.089589 10 H 2.159612 3.435179 3.918038 3.418159 2.167165 11 C 1.496002 2.430251 3.725420 4.249363 3.803385 12 H 2.180045 2.958924 4.292303 4.910280 4.493547 13 H 2.183521 3.363440 4.538488 4.811933 4.092269 14 C 2.430251 1.496002 2.568438 3.803385 4.249363 15 H 2.958924 2.180045 3.236952 4.493547 4.910281 16 H 3.363440 2.183521 2.757689 4.092269 4.811932 17 S 2.513249 2.513249 3.731941 4.607256 4.607255 18 O 3.777121 3.777121 5.032957 6.006618 6.006618 19 O 3.005710 3.005710 3.855261 4.492146 4.492146 6 7 8 9 10 6 C 0.000000 7 H 3.918038 0.000000 8 H 3.417937 2.487679 0.000000 9 H 2.158241 4.314303 2.481983 0.000000 10 H 1.087951 5.005944 4.314303 2.487679 0.000000 11 C 2.568438 4.580652 5.331320 4.694340 2.846414 12 H 3.236952 5.077925 5.995535 5.383110 3.424956 13 H 2.757689 5.468072 5.870679 4.803135 2.630126 14 C 3.725420 2.846415 4.694340 5.331319 4.580652 15 H 4.292303 3.424956 5.383110 5.995535 5.077925 16 H 4.538488 2.630127 4.803135 5.870678 5.468072 17 S 3.731941 4.272015 5.581557 5.581557 4.272015 18 O 5.032957 5.447602 6.978503 6.978503 5.447601 19 O 3.855260 4.380002 5.339728 5.339728 4.380001 11 12 13 14 15 11 C 0.000000 12 H 1.105421 0.000000 13 H 1.101893 1.744681 0.000000 14 C 2.573001 2.906213 3.609265 0.000000 15 H 2.906213 2.807663 3.991725 1.105421 0.000000 16 H 3.609265 3.991725 4.590992 1.101893 1.744681 17 S 1.800760 2.445449 2.475878 1.800760 2.445449 18 O 2.694804 2.886775 3.192389 2.694804 2.886775 19 O 2.680391 3.617987 2.985597 2.680391 3.617987 16 17 18 19 16 H 0.000000 17 S 2.475879 0.000000 18 O 3.192390 1.441558 0.000000 19 O 2.985597 1.445606 2.463628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842376 0.7495389 0.6772133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290245541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834033077462E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780006 -0.000072895 0.003446375 2 6 -0.000780008 0.000072887 0.003446378 3 6 0.000192636 0.000035145 0.000335403 4 6 0.001620393 -0.000017991 -0.003076896 5 6 0.001620398 0.000017994 -0.003076898 6 6 0.000192645 -0.000035147 0.000335397 7 1 0.000023129 0.000002148 0.000008490 8 1 0.000230074 -0.000010395 -0.000502844 9 1 0.000230075 0.000010395 -0.000502844 10 1 0.000023130 -0.000002149 0.000008488 11 6 -0.000165019 -0.001768925 0.003942522 12 1 0.000132113 -0.000609582 0.000427231 13 1 0.000033873 0.000071383 0.000730422 14 6 -0.000165020 0.001768917 0.003942523 15 1 0.000132112 0.000609581 0.000427232 16 1 0.000033873 -0.000071384 0.000730422 17 16 -0.002233407 0.000000000 -0.003384260 18 8 0.000040466 0.000000008 -0.005432726 19 8 -0.000381457 0.000000008 -0.001804415 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432726 RMS 0.001561965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618560 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10385 # 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 0.686987 -0.712951 -0.513645 2 6 0 0.686987 0.712951 -0.513645 3 6 0 1.818716 1.415168 -0.114938 4 6 0 2.929021 0.697793 0.357505 5 6 0 2.929021 -0.697794 0.357504 6 6 0 1.818716 -1.415168 -0.114938 7 1 0 1.827485 2.503087 -0.116447 8 1 0 3.791440 1.240887 0.742856 9 1 0 3.791440 -1.240888 0.742856 10 1 0 1.827484 -2.503087 -0.116448 11 6 0 -0.683077 -1.291341 -0.675885 12 1 0 -0.974208 -1.424778 -1.733638 13 1 0 -0.790420 -2.294816 -0.232285 14 6 0 -0.683077 1.291342 -0.675884 15 1 0 -0.974208 1.424780 -1.733637 16 1 0 -0.790420 2.294816 -0.232283 17 16 0 -1.628053 0.000000 0.145069 18 8 0 -3.010212 0.000000 -0.264178 19 8 0 -1.350937 -0.000001 1.563901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425902 0.000000 3 C 2.443086 1.390283 0.000000 4 C 2.788516 2.405379 1.403782 0.000000 5 C 2.405379 2.788516 2.433225 1.395588 0.000000 6 C 1.390283 2.443086 2.830336 2.433225 1.403782 7 H 3.435317 2.159418 1.087955 2.167278 3.418135 8 H 3.877359 3.390449 2.158199 1.089593 2.156559 9 H 3.390449 3.877359 3.417906 2.156559 1.089593 10 H 2.159418 3.435317 3.918265 3.418135 2.167278 11 C 1.495972 2.433226 3.728113 4.251094 3.803609 12 H 2.180515 2.969484 4.299524 4.910538 4.487380 13 H 2.182702 3.362820 4.537107 4.810177 4.090546 14 C 2.433226 1.495972 2.566897 3.803609 4.251094 15 H 2.969485 2.180515 3.228111 4.487380 4.910538 16 H 3.362820 2.182702 2.755928 4.090546 4.810177 17 S 2.510302 2.510302 3.735040 4.615081 4.615081 18 O 3.773567 3.773567 5.034235 6.012311 6.012311 19 O 2.996270 2.996270 3.855892 4.501150 4.501150 6 7 8 9 10 6 C 0.000000 7 H 3.918265 0.000000 8 H 3.417906 2.487704 0.000000 9 H 2.158199 4.314263 2.481775 0.000000 10 H 1.087955 5.006173 4.314263 2.487704 0.000000 11 C 2.566897 4.584057 5.333508 4.694323 2.843275 12 H 3.228111 5.088507 5.995848 5.373847 3.409917 13 H 2.755928 5.466874 5.869032 4.801573 2.628729 14 C 3.728113 2.843275 4.694323 5.333508 4.584057 15 H 4.299524 3.409917 5.373847 5.995848 5.088508 16 H 4.537107 2.628730 4.801573 5.869032 5.466874 17 S 3.735040 4.274878 5.591785 5.591785 4.274877 18 O 5.034234 5.448906 6.986873 6.986872 5.448905 19 O 3.855892 4.380797 5.353313 5.353313 4.380796 11 12 13 14 15 11 C 0.000000 12 H 1.105171 0.000000 13 H 1.102390 1.744937 0.000000 14 C 2.582684 2.929319 3.615084 0.000000 15 H 2.929319 2.849557 4.015373 1.105171 0.000000 16 H 3.615084 4.015373 4.589631 1.102390 1.744937 17 S 1.798474 2.446844 2.471883 1.798474 2.446844 18 O 2.693069 2.886974 3.192910 2.693070 2.886974 19 O 2.670251 3.611880 2.967598 2.670251 3.611880 16 17 18 19 16 H 0.000000 17 S 2.471883 0.000000 18 O 3.192910 1.441473 0.000000 19 O 2.967598 1.445641 2.468818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918926 0.7493133 0.6756501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470560051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842184675888E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-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 -0.000492221 -0.000054973 0.002996234 2 6 -0.000492223 0.000054966 0.002996235 3 6 0.000348609 -0.000008137 0.000342756 4 6 0.001710866 -0.000010852 -0.002943587 5 6 0.001710869 0.000010856 -0.002943590 6 6 0.000348616 0.000008134 0.000342749 7 1 0.000028313 -0.000000919 0.000029618 8 1 0.000225166 -0.000009585 -0.000480536 9 1 0.000225166 0.000009586 -0.000480536 10 1 0.000028314 0.000000919 0.000029617 11 6 -0.000031529 -0.001344920 0.003401577 12 1 0.000121870 -0.000476855 0.000368815 13 1 0.000032377 0.000068465 0.000597211 14 6 -0.000031530 0.001344914 0.003401577 15 1 0.000121870 0.000476855 0.000368815 16 1 0.000032377 -0.000068466 0.000597210 17 16 -0.002376409 0.000000001 -0.002471199 18 8 -0.000028958 0.000000007 -0.005012871 19 8 -0.001481541 0.000000007 -0.001140092 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012871 RMS 0.001397336 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471578 at pt 47 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34780 # 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 0.685582 -0.713060 -0.503560 2 6 0 0.685582 0.713060 -0.503560 3 6 0 1.820161 1.415180 -0.113775 4 6 0 2.935290 0.697705 0.347177 5 6 0 2.935290 -0.697705 0.347177 6 6 0 1.820160 -1.415180 -0.113776 7 1 0 1.828817 2.503111 -0.114959 8 1 0 3.801801 1.240835 0.723186 9 1 0 3.801801 -1.240836 0.723185 10 1 0 1.828816 -2.503111 -0.114960 11 6 0 -0.682950 -1.295396 -0.664374 12 1 0 -0.969768 -1.443028 -1.721222 13 1 0 -0.789155 -2.293835 -0.208273 14 6 0 -0.682950 1.295396 -0.664373 15 1 0 -0.969768 1.443029 -1.721221 16 1 0 -0.789154 2.293835 -0.208271 17 16 0 -1.631266 0.000000 0.142268 18 8 0 -3.010352 0.000000 -0.277184 19 8 0 -1.356225 -0.000001 1.561553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443073 1.390026 0.000000 4 C 2.788404 2.405239 1.403838 0.000000 5 C 2.405239 2.788404 2.433162 1.395410 0.000000 6 C 1.390026 2.443073 2.830361 2.433162 1.403838 7 H 3.435368 2.159231 1.087966 2.167336 3.418051 8 H 3.877297 3.390320 2.158193 1.089594 2.156424 9 H 3.390320 3.877297 3.417868 2.156424 1.089594 10 H 2.159231 3.435368 3.918301 3.418051 2.167336 11 C 1.495946 2.435700 3.730408 4.252922 3.804225 12 H 2.180765 2.978523 4.305455 4.910243 4.481435 13 H 2.181947 3.362062 4.535885 4.809296 4.089944 14 C 2.435700 1.495946 2.565749 3.804225 4.252922 15 H 2.978524 2.180765 3.219994 4.481435 4.910244 16 H 3.362062 2.181947 2.754903 4.089944 4.809295 17 S 2.508652 2.508652 3.739069 4.624091 4.624091 18 O 3.770893 3.770893 5.036198 6.018911 6.018910 19 O 2.990338 2.990338 3.859908 4.514267 4.514266 6 7 8 9 10 6 C 0.000000 7 H 3.918301 0.000000 8 H 3.417868 2.487668 0.000000 9 H 2.158193 4.314196 2.481672 0.000000 10 H 1.087966 5.006222 4.314196 2.487668 0.000000 11 C 2.565749 4.586881 5.335802 4.694814 2.840669 12 H 3.219994 5.097467 5.995508 5.365061 3.396458 13 H 2.754903 5.465636 5.868423 4.801384 2.627980 14 C 3.730408 2.840669 4.694814 5.335801 4.586881 15 H 4.305455 3.396458 5.365061 5.995509 5.097467 16 H 4.535885 2.627980 4.801384 5.868422 5.465636 17 S 3.739069 4.278306 5.603156 5.603155 4.278306 18 O 5.036198 5.450637 6.996131 6.996130 5.450636 19 O 3.859907 4.384148 5.371011 5.371011 4.384147 11 12 13 14 15 11 C 0.000000 12 H 1.104983 0.000000 13 H 1.102810 1.745139 0.000000 14 C 2.590792 2.949264 3.619653 0.000000 15 H 2.949264 2.886057 4.035565 1.104983 0.000000 16 H 3.619653 4.035565 4.587670 1.102810 1.745139 17 S 1.796670 2.447959 2.468544 1.796670 2.447959 18 O 2.691611 2.886444 3.193767 2.691611 2.886444 19 O 2.661973 3.606700 2.952207 2.661973 3.606700 16 17 18 19 16 H 0.000000 17 S 2.468544 0.000000 18 O 3.193767 1.441464 0.000000 19 O 2.952207 1.445689 2.473276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991937 0.7485500 0.6738213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309204428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849502759962E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-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 -0.000271428 -0.000040982 0.002646772 2 6 -0.000271430 0.000040976 0.002646774 3 6 0.000472297 -0.000033182 0.000313318 4 6 0.001744869 -0.000005180 -0.002814854 5 6 0.001744872 0.000005183 -0.002814857 6 6 0.000472302 0.000033181 0.000313314 7 1 0.000034854 -0.000002910 0.000038195 8 1 0.000216797 -0.000009052 -0.000457564 9 1 0.000216798 0.000009053 -0.000457565 10 1 0.000034855 0.000002910 0.000038194 11 6 0.000068041 -0.001004836 0.002975859 12 1 0.000112016 -0.000371546 0.000317229 13 1 0.000029792 0.000061578 0.000493152 14 6 0.000068041 0.001004830 0.002975858 15 1 0.000112016 0.000371545 0.000317229 16 1 0.000029792 -0.000061579 0.000493151 17 16 -0.002392935 0.000000001 -0.001765367 18 8 -0.000032036 0.000000005 -0.004638452 19 8 -0.002389516 0.000000006 -0.000620386 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638452 RMS 0.001287268 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933962 at pt 47 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59177 # 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 0.684790 -0.713134 -0.493809 2 6 0 0.684790 0.713134 -0.493809 3 6 0 1.822137 1.415128 -0.112677 4 6 0 2.942143 0.697626 0.336458 5 6 0 2.942143 -0.697627 0.336458 6 6 0 1.822137 -1.415128 -0.112678 7 1 0 1.830554 2.503075 -0.113166 8 1 0 3.812691 1.240822 0.702916 9 1 0 3.812691 -1.240823 0.702915 10 1 0 1.830554 -2.503075 -0.113167 11 6 0 -0.682485 -1.298678 -0.653355 12 1 0 -0.965233 -1.458562 -1.709392 13 1 0 -0.787863 -2.292656 -0.186599 14 6 0 -0.682485 1.298679 -0.653354 15 1 0 -0.965233 1.458564 -1.709390 16 1 0 -0.787863 2.292656 -0.186597 17 16 0 -1.634718 0.000000 0.140124 18 8 0 -3.010466 0.000000 -0.290305 19 8 0 -1.364295 -0.000001 1.560338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788410 2.405249 1.403903 0.000000 5 C 2.405249 2.788410 2.433077 1.395253 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 H 3.435355 2.159063 1.087980 2.167357 3.417935 8 H 3.877352 3.390335 2.158212 1.089590 2.156323 9 H 3.390335 3.877352 3.417831 2.156323 1.089590 10 H 2.159063 3.435355 3.918211 3.417935 2.167357 11 C 1.495914 2.437680 3.732319 4.254749 3.805117 12 H 2.180798 2.986049 4.310108 4.909403 4.475725 13 H 2.181279 3.361229 4.534890 4.809191 4.090312 14 C 2.437680 1.495914 2.564960 3.805117 4.254749 15 H 2.986049 2.180798 3.212603 4.475725 4.909403 16 H 3.361229 2.181279 2.754564 4.090312 4.809191 17 S 2.508097 2.508097 3.743840 4.633884 4.633884 18 O 3.768938 3.768938 5.038670 6.026032 6.026032 19 O 2.987780 2.987780 3.867159 4.531002 4.531001 6 7 8 9 10 6 C 0.000000 7 H 3.918211 0.000000 8 H 3.417831 2.487597 0.000000 9 H 2.158212 4.314119 2.481645 0.000000 10 H 1.087980 5.006150 4.314119 2.487597 0.000000 11 C 2.564960 4.589172 5.338084 4.695681 2.838615 12 H 3.212603 5.104795 5.994536 5.356790 3.384577 13 H 2.754564 5.464479 5.868714 4.802363 2.627884 14 C 3.732319 2.838615 4.695681 5.338084 4.589171 15 H 4.310108 3.384577 5.356790 5.994537 5.104795 16 H 4.534890 2.627884 4.802363 5.868714 5.464479 17 S 3.743840 4.282248 5.615215 5.615214 4.282248 18 O 5.038669 5.452727 7.005826 7.005826 5.452727 19 O 3.867159 4.390110 5.392217 5.392216 4.390109 11 12 13 14 15 11 C 0.000000 12 H 1.104864 0.000000 13 H 1.103158 1.745299 0.000000 14 C 2.597358 2.966065 3.623072 0.000000 15 H 2.966065 2.917126 4.052407 1.104864 0.000000 16 H 3.623072 4.052407 4.585312 1.103158 1.745299 17 S 1.795250 2.448739 2.465802 1.795250 2.448739 18 O 2.690329 2.885167 3.194838 2.690329 2.885167 19 O 2.655535 3.602469 2.939444 2.655535 3.602469 16 17 18 19 16 H 0.000000 17 S 2.465802 0.000000 18 O 3.194838 1.441510 0.000000 19 O 2.939444 1.445730 2.476844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060370 0.7473368 0.6718009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856259431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856243174721E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 -0.000108640 -0.000029933 0.002377850 2 6 -0.000108642 0.000029928 0.002377851 3 6 0.000563796 -0.000045794 0.000262653 4 6 0.001736512 -0.000000909 -0.002692506 5 6 0.001736514 0.000000912 -0.002692508 6 6 0.000563801 0.000045792 0.000262648 7 1 0.000041274 -0.000004033 0.000038325 8 1 0.000206785 -0.000008593 -0.000434888 9 1 0.000206785 0.000008593 -0.000434888 10 1 0.000041275 0.000004033 0.000038325 11 6 0.000141626 -0.000748998 0.002653355 12 1 0.000103165 -0.000292374 0.000275085 13 1 0.000027780 0.000053536 0.000415292 14 6 0.000141626 0.000748993 0.002653354 15 1 0.000103165 0.000292373 0.000275085 16 1 0.000027780 -0.000053537 0.000415292 17 16 -0.002344105 0.000000001 -0.001228607 18 8 0.000002217 0.000000004 -0.004327353 19 8 -0.003082714 0.000000005 -0.000234365 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327353 RMS 0.001216401 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005223959 at pt 47 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83582 # 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 0.684514 -0.713177 -0.484430 2 6 0 0.684514 0.713177 -0.484430 3 6 0 1.824551 1.415037 -0.111742 4 6 0 2.949328 0.697559 0.325560 5 6 0 2.949327 -0.697559 0.325559 6 6 0 1.824551 -1.415037 -0.111742 7 1 0 1.832686 2.503002 -0.111387 8 1 0 3.823777 1.240833 0.682471 9 1 0 3.823777 -1.240834 0.682471 10 1 0 1.832686 -2.503002 -0.111388 11 6 0 -0.681739 -1.301296 -0.642820 12 1 0 -0.960691 -1.471702 -1.698163 13 1 0 -0.786546 -2.291363 -0.167033 14 6 0 -0.681739 1.301296 -0.642819 15 1 0 -0.960691 1.471704 -1.698162 16 1 0 -0.786546 2.291363 -0.167031 17 16 0 -1.638278 0.000000 0.138560 18 8 0 -3.010458 0.000000 -0.303384 19 8 0 -1.374697 -0.000001 1.560083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788483 2.405350 1.403969 0.000000 5 C 2.405350 2.788483 2.432985 1.395118 0.000000 6 C 1.389672 2.442923 2.830074 2.432985 1.403969 7 H 3.435297 2.158919 1.087995 2.167356 3.417806 8 H 3.877472 3.390435 2.158246 1.089585 2.156250 9 H 3.390435 3.877472 3.417796 2.156250 1.089585 10 H 2.158919 3.435297 3.918047 3.417806 2.167356 11 C 1.495867 2.439228 3.733898 4.256503 3.806166 12 H 2.180644 2.992248 4.313649 4.908095 4.470234 13 H 2.180695 3.360360 4.534125 4.809684 4.091407 14 C 2.439228 1.495867 2.564463 3.806166 4.256503 15 H 2.992248 2.180644 3.205856 4.470234 4.908095 16 H 3.360360 2.180695 2.754784 4.091407 4.809683 17 S 2.508406 2.508406 3.749156 4.644102 4.644102 18 O 3.767522 3.767522 5.041465 6.033341 6.033341 19 O 2.988144 2.988144 3.877179 4.550585 4.550585 6 7 8 9 10 6 C 0.000000 7 H 3.918047 0.000000 8 H 3.417796 2.487513 0.000000 9 H 2.158246 4.314042 2.481668 0.000000 10 H 1.087995 5.006003 4.314042 2.487513 0.000000 11 C 2.564463 4.591016 5.340270 4.696778 2.837049 12 H 3.205856 5.110683 5.993030 5.349004 3.374076 13 H 2.754784 5.463461 5.869681 4.804201 2.628358 14 C 3.733898 2.837049 4.696778 5.340270 4.591016 15 H 4.313650 3.374075 5.349004 5.993030 5.110684 16 H 4.534125 2.628358 4.804201 5.869681 5.463461 17 S 3.749155 4.286617 5.627571 5.627570 4.286616 18 O 5.041465 5.455083 7.015579 7.015579 5.455082 19 O 3.877179 4.398425 5.416088 5.416087 4.398424 11 12 13 14 15 11 C 0.000000 12 H 1.104808 0.000000 13 H 1.103445 1.745431 0.000000 14 C 2.602592 2.980115 3.625543 0.000000 15 H 2.980115 2.943406 4.066369 1.104808 0.000000 16 H 3.625543 4.066369 4.582727 1.103445 1.745431 17 S 1.794127 2.449201 2.463570 1.794127 2.449201 18 O 2.689149 2.883204 3.196048 2.689149 2.883204 19 O 2.650724 3.599093 2.929026 2.650724 3.599093 16 17 18 19 16 H 0.000000 17 S 2.463570 0.000000 18 O 3.196048 1.441594 0.000000 19 O 2.929026 1.445753 2.479561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123766 0.7457838 0.6696619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175587800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862588111571E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007483 -0.000021233 0.002169246 2 6 0.000007482 0.000021229 0.002169246 3 6 0.000626633 -0.000051132 0.000203620 4 6 0.001700029 0.000002222 -0.002578003 5 6 0.001700031 -0.000002220 -0.002578006 6 6 0.000626637 0.000051131 0.000203617 7 1 0.000046662 -0.000004540 0.000033799 8 1 0.000196292 -0.000008092 -0.000413170 9 1 0.000196293 0.000008092 -0.000413170 10 1 0.000046663 0.000004540 0.000033798 11 6 0.000193939 -0.000564898 0.002416431 12 1 0.000095437 -0.000235236 0.000243152 13 1 0.000026675 0.000046550 0.000358941 14 6 0.000193939 0.000564894 0.002416429 15 1 0.000095437 0.000235236 0.000243152 16 1 0.000026675 -0.000046551 0.000358940 17 16 -0.002265563 0.000000001 -0.000827793 18 8 0.000055270 0.000000004 -0.004078459 19 8 -0.003576014 0.000000004 0.000038231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078459 RMS 0.001169270 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004583274 at pt 47 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07995 # 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 0.684643 -0.713193 -0.475416 2 6 0 0.684643 0.713194 -0.475415 3 6 0 1.827298 1.414926 -0.111019 4 6 0 2.956649 0.697503 0.314628 5 6 0 2.956649 -0.697503 0.314628 6 6 0 1.827298 -1.414926 -0.111020 7 1 0 1.835160 2.502907 -0.109819 8 1 0 3.834820 1.240860 0.662132 9 1 0 3.834820 -1.240861 0.662131 10 1 0 1.835160 -2.502907 -0.109820 11 6 0 -0.680774 -1.303390 -0.632687 12 1 0 -0.956208 -1.482939 -1.687436 13 1 0 -0.785190 -2.290007 -0.149154 14 6 0 -0.680774 1.303390 -0.632685 15 1 0 -0.956207 1.482941 -1.687435 16 1 0 -0.785190 2.290008 -0.149152 17 16 0 -1.641863 0.000000 0.137475 18 8 0 -3.010272 0.000000 -0.316357 19 8 0 -1.386905 -0.000001 1.560572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389559 0.000000 4 C 2.788592 2.405499 1.404032 0.000000 5 C 2.405499 2.788592 2.432893 1.395006 0.000000 6 C 1.389559 2.442813 2.829852 2.432893 1.404032 7 H 3.435207 2.158802 1.088010 2.167343 3.417677 8 H 3.877622 3.390584 2.158288 1.089578 2.156199 9 H 3.390584 3.877622 3.417764 2.156199 1.089578 10 H 2.158802 3.435207 3.917841 3.417677 2.167343 11 C 1.495804 2.440432 3.735211 4.258148 3.807276 12 H 2.180342 2.997396 4.316320 4.906428 4.464932 13 H 2.180184 3.359475 4.533551 4.810579 4.092985 14 C 2.440432 1.495804 2.564176 3.807276 4.258148 15 H 2.997396 2.180342 3.199627 4.464932 4.906428 16 H 3.359475 2.180184 2.755415 4.092985 4.810579 17 S 2.509364 2.509365 3.754842 4.654482 4.654482 18 O 3.766476 3.766476 5.044429 6.040596 6.040596 19 O 2.990853 2.990853 3.889388 4.572237 4.572237 6 7 8 9 10 6 C 0.000000 7 H 3.917841 0.000000 8 H 3.417764 2.487430 0.000000 9 H 2.158288 4.313971 2.481721 0.000000 10 H 1.088010 5.005814 4.313971 2.487430 0.000000 11 C 2.564176 4.592517 5.342317 4.697984 2.835869 12 H 3.199627 5.115426 5.991118 5.341630 3.364660 13 H 2.755415 5.462583 5.871091 4.806598 2.629279 14 C 3.735211 2.835869 4.697984 5.342317 4.592517 15 H 4.316320 3.364660 5.341630 5.991118 5.115426 16 H 4.533550 2.629279 4.806598 5.871091 5.462583 17 S 3.754842 4.291315 5.639952 5.639952 4.291315 18 O 5.044428 5.457601 7.025131 7.025130 5.457601 19 O 3.889387 4.408680 5.441815 5.441814 4.408679 11 12 13 14 15 11 C 0.000000 12 H 1.104807 0.000000 13 H 1.103685 1.745542 0.000000 14 C 2.606780 2.991988 3.627287 0.000000 15 H 2.991989 2.965880 4.078075 1.104807 0.000000 16 H 3.627287 4.078075 4.580015 1.103685 1.745542 17 S 1.793227 2.449394 2.461743 1.793227 2.449394 18 O 2.688019 2.880651 3.197355 2.688019 2.880650 19 O 2.647230 3.596410 2.920506 2.647230 3.596410 16 17 18 19 16 H 0.000000 17 S 2.461743 0.000000 18 O 3.197355 1.441703 0.000000 19 O 2.920506 1.445756 2.481569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182292 0.7439953 0.6674621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329961802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868651084199E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 0.000088274 -0.000014497 0.002004223 2 6 0.000088273 0.000014493 0.002004223 3 6 0.000665954 -0.000052787 0.000144787 4 6 0.001646504 0.000004485 -0.002472007 5 6 0.001646506 -0.000004484 -0.002472009 6 6 0.000665958 0.000052786 0.000144783 7 1 0.000050678 -0.000004684 0.000027302 8 1 0.000185854 -0.000007556 -0.000392865 9 1 0.000185854 0.000007556 -0.000392866 10 1 0.000050678 0.000004684 0.000027302 11 6 0.000229474 -0.000436364 0.002245090 12 1 0.000088704 -0.000195164 0.000220278 13 1 0.000026336 0.000041426 0.000319033 14 6 0.000229474 0.000436360 0.002245088 15 1 0.000088704 0.000195164 0.000220277 16 1 0.000026336 -0.000041426 0.000319032 17 16 -0.002175717 0.000000001 -0.000532682 18 8 0.000116369 0.000000003 -0.003880764 19 8 -0.003904212 0.000000004 0.000221775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904212 RMS 0.001134470 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 47 Maximum DWI gradient std dev = 0.004116751 at pt 71 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32416 # 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 0.685077 -0.713188 -0.466731 2 6 0 0.685077 0.713188 -0.466730 3 6 0 1.830285 1.414804 -0.110521 4 6 0 2.963979 0.697456 0.303744 5 6 0 2.963979 -0.697457 0.303744 6 6 0 1.830284 -1.414804 -0.110522 7 1 0 1.837908 2.502800 -0.108554 8 1 0 3.845679 1.240896 0.642041 9 1 0 3.845679 -1.240896 0.642041 10 1 0 1.837908 -2.502800 -0.108555 11 6 0 -0.679647 -1.305098 -0.622844 12 1 0 -0.951824 -1.492778 -1.677064 13 1 0 -0.783779 -2.288609 -0.132501 14 6 0 -0.679647 1.305098 -0.622843 15 1 0 -0.951824 1.492780 -1.677062 16 1 0 -0.783779 2.288609 -0.132499 17 16 0 -1.645425 0.000000 0.136767 18 8 0 -3.009875 0.000000 -0.329221 19 8 0 -1.400450 -0.000001 1.561602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389478 0.000000 4 C 2.788718 2.405675 1.404090 0.000000 5 C 2.405675 2.788718 2.432802 1.394914 0.000000 6 C 1.389478 2.442691 2.829609 2.432802 1.404090 7 H 3.435096 2.158707 1.088024 2.167323 3.417553 8 H 3.877786 3.390760 2.158335 1.089571 2.156166 9 H 3.390760 3.877786 3.417734 2.156166 1.089571 10 H 2.158707 3.435096 3.917612 3.417553 2.167323 11 C 1.495727 2.441377 3.736322 4.259672 3.808386 12 H 2.179934 3.001773 4.318358 4.904512 4.459781 13 H 2.179724 3.358576 4.533110 4.811714 4.094846 14 C 2.441377 1.495727 2.564033 3.808386 4.259671 15 H 3.001773 2.179934 3.193784 4.459781 4.904513 16 H 3.358576 2.179724 2.756328 4.094846 4.811713 17 S 2.510794 2.510794 3.760768 4.664861 4.664861 18 O 3.765662 3.765662 5.047439 6.047646 6.047646 19 O 2.995362 2.995362 3.903244 4.595312 4.595312 6 7 8 9 10 6 C 0.000000 7 H 3.917612 0.000000 8 H 3.417734 2.487356 0.000000 9 H 2.158335 4.313907 2.481792 0.000000 10 H 1.088024 5.005599 4.313907 2.487356 0.000000 11 C 2.564033 4.593763 5.344211 4.699215 2.834971 12 H 3.193785 5.119323 5.988927 5.334578 3.356034 13 H 2.756328 5.461814 5.872750 4.809313 2.630530 14 C 3.736322 2.834972 4.699215 5.344211 4.593763 15 H 4.318359 3.356034 5.334578 5.988928 5.119323 16 H 4.533109 2.630531 4.809313 5.872750 5.461814 17 S 3.760768 4.296254 5.652198 5.652198 4.296253 18 O 5.047439 5.460192 7.034329 7.034329 5.460192 19 O 3.903244 4.420451 5.468755 5.468755 4.420451 11 12 13 14 15 11 C 0.000000 12 H 1.104845 0.000000 13 H 1.103891 1.745640 0.000000 14 C 2.610196 3.002262 3.628500 0.000000 15 H 3.002262 2.985558 4.088131 1.104845 0.000000 16 H 3.628500 4.088130 4.577218 1.103891 1.745641 17 S 1.792489 2.449378 2.460218 1.792489 2.449378 18 O 2.686905 2.877610 3.198739 2.686905 2.877610 19 O 2.644738 3.594246 2.913416 2.644738 3.594246 16 17 18 19 16 H 0.000000 17 S 2.460218 0.000000 18 O 3.198739 1.441828 0.000000 19 O 2.913416 1.445741 2.483034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236461 0.7420552 0.6652415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371587906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874496443718E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 0.000143364 -0.000009361 0.001870360 2 6 0.000143363 0.000009357 0.001870360 3 6 0.000687043 -0.000052799 0.000090816 4 6 0.001583460 0.000006149 -0.002374394 5 6 0.001583462 -0.000006148 -0.002374397 6 6 0.000687046 0.000052798 0.000090813 7 1 0.000053336 -0.000004654 0.000020430 8 1 0.000175673 -0.000007032 -0.000374186 9 1 0.000175673 0.000007032 -0.000374186 10 1 0.000053337 0.000004654 0.000020430 11 6 0.000252417 -0.000348359 0.002121137 12 1 0.000082774 -0.000167586 0.000204427 13 1 0.000026506 0.000038048 0.000291091 14 6 0.000252417 0.000348356 0.002121135 15 1 0.000082775 0.000167586 0.000204427 16 1 0.000026506 -0.000038049 0.000291091 17 16 -0.002083104 0.000000001 -0.000317444 18 8 0.000179792 0.000000003 -0.003720988 19 8 -0.004105841 0.000000003 0.000339077 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105841 RMS 0.001105246 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814658 at pt 71 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56841 # 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 0.685735 -0.713166 -0.458329 2 6 0 0.685735 0.713166 -0.458329 3 6 0 1.833438 1.414676 -0.110240 4 6 0 2.971240 0.697419 0.292941 5 6 0 2.971240 -0.697420 0.292941 6 6 0 1.833437 -1.414676 -0.110240 7 1 0 1.840863 2.502684 -0.107617 8 1 0 3.856279 1.240937 0.622250 9 1 0 3.856279 -1.240937 0.622250 10 1 0 1.840863 -2.502684 -0.107618 11 6 0 -0.678401 -1.306535 -0.613185 12 1 0 -0.947562 -1.501649 -1.666902 13 1 0 -0.782300 -2.287172 -0.116671 14 6 0 -0.678401 1.306535 -0.613184 15 1 0 -0.947561 1.501651 -1.666900 16 1 0 -0.782300 2.287172 -0.116669 17 16 0 -1.648939 0.000000 0.136349 18 8 0 -3.009250 0.000000 -0.341997 19 8 0 -1.414964 -0.000001 1.563003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788851 2.405865 1.404139 0.000000 5 C 2.405865 2.788851 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829353 2.432714 1.404139 7 H 3.434969 2.158633 1.088037 2.167298 3.417435 8 H 3.877953 3.390951 2.158383 1.089564 2.156146 9 H 3.390951 3.877953 3.417706 2.156146 1.089564 10 H 2.158633 3.434969 3.917369 3.417435 2.167298 11 C 1.495638 2.442138 3.737282 4.261077 3.809457 12 H 2.179452 3.005613 4.319966 4.902437 4.454747 13 H 2.179301 3.357661 4.532748 4.812965 4.096847 14 C 2.442138 1.495638 2.563977 3.809457 4.261077 15 H 3.005613 2.179452 3.188214 4.454747 4.902437 16 H 3.357661 2.179301 2.757421 4.096847 4.812964 17 S 2.512558 2.512558 3.766837 4.675143 4.675143 18 O 3.764977 3.764977 5.050410 6.054403 6.054403 19 O 3.001220 3.001220 3.918311 4.619333 4.619332 6 7 8 9 10 6 C 0.000000 7 H 3.917369 0.000000 8 H 3.417706 2.487291 0.000000 9 H 2.158383 4.313851 2.481874 0.000000 10 H 1.088037 5.005369 4.313851 2.487291 0.000000 11 C 2.563977 4.594828 5.345955 4.700417 2.834266 12 H 3.188215 5.122633 5.986558 5.327764 3.347947 13 H 2.757421 5.461116 5.874519 4.812175 2.632016 14 C 3.737282 2.834266 4.700417 5.345955 4.594828 15 H 4.319966 3.347946 5.327764 5.986558 5.122633 16 H 4.532748 2.632017 4.812174 5.874519 5.461116 17 S 3.766837 4.301356 5.664225 5.664225 4.301356 18 O 5.050410 5.462780 7.043095 7.043095 5.462779 19 O 3.918311 4.433375 5.496448 5.496448 4.433374 11 12 13 14 15 11 C 0.000000 12 H 1.104914 0.000000 13 H 1.104070 1.745730 0.000000 14 C 2.613070 3.011423 3.629332 0.000000 15 H 3.011423 3.003300 4.097036 1.104914 0.000000 16 H 3.629332 4.097036 4.574344 1.104070 1.745730 17 S 1.791864 2.449203 2.458910 1.791865 2.449203 18 O 2.685783 2.874175 3.200193 2.685783 2.874175 19 O 2.642981 3.592450 2.907356 2.642981 3.592450 16 17 18 19 16 H 0.000000 17 S 2.458910 0.000000 18 O 3.200193 1.441965 0.000000 19 O 2.907356 1.445712 2.484104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286878 0.7400248 0.6630258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339959034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880158996295E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 0.000180167 -0.000005504 0.001758934 2 6 0.000180167 0.000005501 0.001758935 3 6 0.000694465 -0.000052162 0.000043666 4 6 0.001515727 0.000007377 -0.002284534 5 6 0.001515728 -0.000007375 -0.002284535 6 6 0.000694467 0.000052161 0.000043663 7 1 0.000054819 -0.000004552 0.000014001 8 1 0.000165826 -0.000006557 -0.000357130 9 1 0.000165826 0.000006557 -0.000357130 10 1 0.000054819 0.000004552 0.000014000 11 6 0.000266266 -0.000288796 0.002030010 12 1 0.000077490 -0.000148831 0.000193594 13 1 0.000026945 0.000036004 0.000271556 14 6 0.000266266 0.000288793 0.002030008 15 1 0.000077490 0.000148831 0.000193594 16 1 0.000026945 -0.000036004 0.000271556 17 16 -0.001991323 0.000000001 -0.000161347 18 8 0.000242533 0.000000002 -0.003587524 19 8 -0.004214622 0.000000003 0.000408685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214622 RMS 0.001078174 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630773 at pt 71 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81269 # 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 0.686555 -0.713130 -0.450168 2 6 0 0.686555 0.713130 -0.450167 3 6 0 1.836700 1.414544 -0.110155 4 6 0 2.978387 0.697389 0.282226 5 6 0 2.978387 -0.697390 0.282226 6 6 0 1.836700 -1.414544 -0.110156 7 1 0 1.843969 2.502564 -0.106996 8 1 0 3.866589 1.240981 0.602760 9 1 0 3.866589 -1.240982 0.602759 10 1 0 1.843968 -2.502564 -0.106997 11 6 0 -0.677069 -1.307787 -0.603623 12 1 0 -0.943427 -1.509887 -1.656829 13 1 0 -0.780747 -2.285692 -0.101346 14 6 0 -0.677069 1.307787 -0.603622 15 1 0 -0.943427 1.509889 -1.656827 16 1 0 -0.780746 2.285692 -0.101344 17 16 0 -1.652393 0.000000 0.136153 18 8 0 -3.008390 0.000000 -0.354714 19 8 0 -1.430174 -0.000001 1.564646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788988 2.406063 1.404181 0.000000 5 C 2.406063 2.788988 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 H 3.434830 2.158575 1.088049 2.167269 3.417324 8 H 3.878120 3.391149 2.158430 1.089558 2.156137 9 H 3.391149 3.878120 3.417676 2.156137 1.089558 10 H 2.158575 3.434830 3.917116 3.417324 2.167269 11 C 1.495539 2.442770 3.738132 4.262372 3.810469 12 H 2.178921 3.009100 4.321297 4.900268 4.449799 13 H 2.178900 3.356722 4.532422 4.814248 4.098892 14 C 2.442770 1.495539 2.563970 3.810469 4.262372 15 H 3.009100 2.178921 3.182828 4.449799 4.900269 16 H 3.356722 2.178900 2.758623 4.098892 4.814248 17 S 2.514559 2.514559 3.772980 4.685276 4.685276 18 O 3.764344 3.764344 5.053280 6.060821 6.060820 19 O 3.008084 3.008084 3.934255 4.643960 4.643960 6 7 8 9 10 6 C 0.000000 7 H 3.917116 0.000000 8 H 3.417676 2.487235 0.000000 9 H 2.158430 4.313801 2.481962 0.000000 10 H 1.088049 5.005128 4.313801 2.487235 0.000000 11 C 2.563970 4.595763 5.347560 4.701558 2.833683 12 H 3.182828 5.125556 5.984085 5.321119 3.340204 13 H 2.758623 5.460454 5.876301 4.815071 2.633665 14 C 3.738132 2.833683 4.701558 5.347560 4.595763 15 H 4.321297 3.340203 5.321118 5.984085 5.125556 16 H 4.532422 2.633665 4.815071 5.876301 5.460454 17 S 3.772979 4.306564 5.675995 5.675995 4.306564 18 O 5.053280 5.465307 7.051392 7.051392 5.465306 19 O 3.934255 4.447159 5.524578 5.524578 4.447159 11 12 13 14 15 11 C 0.000000 12 H 1.105004 0.000000 13 H 1.104233 1.745813 0.000000 14 C 2.615574 3.019848 3.629893 0.000000 15 H 3.019848 3.019776 4.105170 1.105004 0.000000 16 H 3.629893 4.105170 4.571384 1.104233 1.745813 17 S 1.791321 2.448913 2.457755 1.791321 2.448913 18 O 2.684645 2.870424 3.201715 2.684645 2.870424 19 O 2.641753 3.590902 2.902011 2.641753 3.590902 16 17 18 19 16 H 0.000000 17 S 2.457755 0.000000 18 O 3.201715 1.442109 0.000000 19 O 2.902011 1.445674 2.484896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334106 0.7379472 0.6608307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263545527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885657444209E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 0.000204125 -0.000002634 0.001663938 2 6 0.000204125 0.000002632 0.001663938 3 6 0.000691931 -0.000051303 0.000003756 4 6 0.001446265 0.000008339 -0.002201527 5 6 0.001446266 -0.000008338 -0.002201529 6 6 0.000691933 0.000051302 0.000003753 7 1 0.000055349 -0.000004438 0.000008349 8 1 0.000156366 -0.000006143 -0.000341597 9 1 0.000156366 0.000006143 -0.000341597 10 1 0.000055349 0.000004438 0.000008349 11 6 0.000273640 -0.000248756 0.001960904 12 1 0.000072723 -0.000136117 0.000186179 13 1 0.000027495 0.000034908 0.000257752 14 6 0.000273640 0.000248753 0.001960901 15 1 0.000072723 0.000136117 0.000186179 16 1 0.000027495 -0.000034908 0.000257751 17 16 -0.001901877 0.000000001 -0.000048573 18 8 0.000303100 0.000000002 -0.003471507 19 8 -0.004257015 0.000000003 0.000444581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257015 RMS 0.001051726 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529142 at pt 71 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05698 # 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 0.687495 -0.713082 -0.442205 2 6 0 0.687495 0.713083 -0.442205 3 6 0 1.840030 1.414409 -0.110245 4 6 0 2.985396 0.697366 0.271595 5 6 0 2.985396 -0.697366 0.271595 6 6 0 1.840030 -1.414409 -0.110246 7 1 0 1.847177 2.502440 -0.106660 8 1 0 3.876599 1.241027 0.583546 9 1 0 3.876598 -1.241028 0.583546 10 1 0 1.847176 -2.502440 -0.106661 11 6 0 -0.675675 -1.308917 -0.594092 12 1 0 -0.939422 -1.517737 -1.646753 13 1 0 -0.779117 -2.284162 -0.086292 14 6 0 -0.675675 1.308917 -0.594091 15 1 0 -0.939421 1.517739 -1.646752 16 1 0 -0.779116 2.284162 -0.086290 17 16 0 -1.655783 0.000000 0.136123 18 8 0 -3.007293 0.000000 -0.367394 19 8 0 -1.445887 -0.000001 1.566435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789126 2.406264 1.404214 0.000000 5 C 2.406264 2.789126 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404214 7 H 3.434682 2.158530 1.088061 2.167237 3.417218 8 H 3.878285 3.391353 2.158476 1.089552 2.156136 9 H 3.391353 3.878285 3.417645 2.156136 1.089552 10 H 2.158530 3.434682 3.916857 3.417218 2.167237 11 C 1.495433 2.443314 3.738901 4.263570 3.811410 12 H 2.178362 3.012366 4.322463 4.898054 4.444914 13 H 2.178511 3.355756 4.532100 4.815511 4.100921 14 C 2.443314 1.495433 2.563983 3.811410 4.263569 15 H 3.012366 2.178362 3.177559 4.444914 4.898054 16 H 3.355756 2.178511 2.759886 4.100921 4.815510 17 S 2.516724 2.516724 3.779148 4.695233 4.695233 18 O 3.763713 3.763713 5.056008 6.066872 6.066872 19 O 3.015699 3.015699 3.950831 4.668961 4.668961 6 7 8 9 10 6 C 0.000000 7 H 3.916857 0.000000 8 H 3.417645 2.487188 0.000000 9 H 2.158476 4.313756 2.482054 0.000000 10 H 1.088061 5.004880 4.313756 2.487188 0.000000 11 C 2.563983 4.596609 5.349041 4.702620 2.833173 12 H 3.177559 5.128239 5.981560 5.314588 3.332664 13 H 2.759886 5.459797 5.878037 4.817935 2.635427 14 C 3.738901 2.833173 4.702620 5.349041 4.596609 15 H 4.322463 3.332664 5.314588 5.981561 5.128240 16 H 4.532100 2.635427 4.817935 5.878037 5.459797 17 S 3.779148 4.311830 5.687493 5.687493 4.311829 18 O 5.056008 5.467729 7.059206 7.059206 5.467729 19 O 3.950831 4.461584 5.552934 5.552934 4.461583 11 12 13 14 15 11 C 0.000000 12 H 1.105108 0.000000 13 H 1.104384 1.745893 0.000000 14 C 2.617834 3.027810 3.630258 0.000000 15 H 3.027810 3.035476 4.112807 1.105108 0.000000 16 H 3.630258 4.112806 4.568324 1.104384 1.745893 17 S 1.790834 2.448540 2.456707 1.790834 2.448540 18 O 2.683485 2.866423 3.203308 2.683485 2.866422 19 O 2.640902 3.589514 2.897151 2.640902 3.589514 16 17 18 19 16 H 0.000000 17 S 2.456707 0.000000 18 O 3.203308 1.442258 0.000000 19 O 2.897151 1.445630 2.485494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378614 0.7358522 0.6586660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162431306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891002183122E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219092 -0.000000530 0.001581220 2 6 0.000219091 0.000000528 0.001581220 3 6 0.000682251 -0.000050385 -0.000029322 4 6 0.001376935 0.000009096 -0.002124444 5 6 0.001376936 -0.000009095 -0.002124446 6 6 0.000682253 0.000050384 -0.000029325 7 1 0.000055142 -0.000004326 0.000003573 8 1 0.000147311 -0.000005794 -0.000327407 9 1 0.000147311 0.000005794 -0.000327408 10 1 0.000055142 0.000004325 0.000003573 11 6 0.000276481 -0.000221830 0.001906139 12 1 0.000068404 -0.000127463 0.000181015 13 1 0.000028039 0.000034456 0.000247753 14 6 0.000276481 0.000221827 0.001906137 15 1 0.000068404 0.000127463 0.000181015 16 1 0.000028039 -0.000034457 0.000247753 17 16 -0.001815287 0.000000001 0.000032714 18 8 0.000360618 0.000000002 -0.003366716 19 8 -0.004252643 0.000000003 0.000456955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252643 RMS 0.001025328 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483978 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30127 # 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 0.688520 -0.713027 -0.434410 2 6 0 0.688520 0.713027 -0.434410 3 6 0 1.843397 1.414271 -0.110487 4 6 0 2.992254 0.697347 0.261038 5 6 0 2.992254 -0.697348 0.261038 6 6 0 1.843397 -1.414272 -0.110488 7 1 0 1.850451 2.502313 -0.106576 8 1 0 3.886311 1.241074 0.564577 9 1 0 3.886311 -1.241075 0.564577 10 1 0 1.850450 -2.502313 -0.106578 11 6 0 -0.674236 -1.309969 -0.584545 12 1 0 -0.935539 -1.525371 -1.636610 13 1 0 -0.777411 -2.282574 -0.071346 14 6 0 -0.674236 1.309970 -0.584544 15 1 0 -0.935539 1.525372 -1.636609 16 1 0 -0.777410 2.282574 -0.071344 17 16 0 -1.659105 0.000000 0.136221 18 8 0 -3.005956 0.000000 -0.380053 19 8 0 -1.461964 -0.000001 1.568299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789264 2.406467 1.404238 0.000000 5 C 2.406467 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432455 1.404238 7 H 3.434526 2.158495 1.088072 2.167201 3.417117 8 H 3.878447 3.391559 2.158520 1.089546 2.156143 9 H 3.391559 3.878447 3.417612 2.156143 1.089546 10 H 2.158495 3.434526 3.916593 3.417117 2.167201 11 C 1.495321 2.443800 3.739612 4.264679 3.812279 12 H 2.177786 3.015506 4.323544 4.895825 4.440073 13 H 2.178129 3.354757 4.531758 4.816719 4.102901 14 C 2.443800 1.495321 2.563998 3.812279 4.264679 15 H 3.015506 2.177786 3.172361 4.440073 4.895825 16 H 3.354757 2.178129 2.761180 4.102901 4.816719 17 S 2.519002 2.519002 3.785307 4.704999 4.704999 18 O 3.763046 3.763046 5.058562 6.072546 6.072546 19 O 3.023877 3.023877 3.967858 4.694175 4.694175 6 7 8 9 10 6 C 0.000000 7 H 3.916593 0.000000 8 H 3.417612 2.487147 0.000000 9 H 2.158520 4.313714 2.482148 0.000000 10 H 1.088072 5.004627 4.313714 2.487147 0.000000 11 C 2.563998 4.597390 5.350411 4.703596 2.832698 12 H 3.172361 5.130787 5.979019 5.308133 3.325229 13 H 2.761179 5.459125 5.879693 4.820728 2.637267 14 C 3.739611 2.832698 4.703596 5.350411 4.597390 15 H 4.323544 3.325229 5.308133 5.979020 5.130787 16 H 4.531758 2.637267 4.820728 5.879693 5.459125 17 S 3.785307 4.317117 5.698719 5.698718 4.317117 18 O 5.058562 5.470013 7.066536 7.066536 5.470013 19 O 3.967858 4.476480 5.581377 5.581376 4.476479 11 12 13 14 15 11 C 0.000000 12 H 1.105223 0.000000 13 H 1.104527 1.745971 0.000000 14 C 2.619939 3.035503 3.630480 0.000000 15 H 3.035503 3.050743 4.120134 1.105223 0.000000 16 H 3.630480 4.120134 4.565148 1.104527 1.745971 17 S 1.790388 2.448108 2.455731 1.790388 2.448108 18 O 2.682304 2.862223 3.204974 2.682304 2.862223 19 O 2.640316 3.588219 2.892609 2.640316 3.588220 16 17 18 19 16 H 0.000000 17 S 2.455731 0.000000 18 O 3.204974 1.442410 0.000000 19 O 2.892609 1.445584 2.485958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420779 0.7337597 0.6565376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050644290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896199429819E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-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 0.000227780 0.000000980 0.001507870 2 6 0.000227780 -0.000000982 0.001507870 3 6 0.000667546 -0.000049460 -0.000056314 4 6 0.001308848 0.000009691 -0.002052394 5 6 0.001308850 -0.000009690 -0.002052396 6 6 0.000667548 0.000049460 -0.000056316 7 1 0.000054383 -0.000004221 -0.000000362 8 1 0.000138669 -0.000005504 -0.000314380 9 1 0.000138670 0.000005504 -0.000314381 10 1 0.000054383 0.000004221 -0.000000363 11 6 0.000276164 -0.000203582 0.001860437 12 1 0.000064476 -0.000121472 0.000177296 13 1 0.000028509 0.000034437 0.000240211 14 6 0.000276164 0.000203579 0.001860435 15 1 0.000064476 0.000121472 0.000177296 16 1 0.000028509 -0.000034437 0.000240211 17 16 -0.001731748 0.000000001 0.000091144 18 8 0.000414641 0.000000001 -0.003268948 19 8 -0.004215648 0.000000002 0.000453084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215648 RMS 0.000998832 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479525 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54557 # 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 0.689608 -0.712964 -0.426755 2 6 0 0.689608 0.712965 -0.426754 3 6 0 1.846777 1.414132 -0.110860 4 6 0 2.998956 0.697333 0.250545 5 6 0 2.998956 -0.697334 0.250545 6 6 0 1.846776 -1.414132 -0.110861 7 1 0 1.853761 2.502185 -0.106709 8 1 0 3.895733 1.241121 0.545820 9 1 0 3.895733 -1.241122 0.545820 10 1 0 1.853761 -2.502185 -0.106710 11 6 0 -0.672765 -1.310974 -0.574952 12 1 0 -0.931772 -1.532906 -1.626355 13 1 0 -0.775632 -2.280923 -0.056394 14 6 0 -0.672764 1.310974 -0.574951 15 1 0 -0.931772 1.532908 -1.626353 16 1 0 -0.775632 2.280923 -0.056392 17 16 0 -1.662360 0.000000 0.136415 18 8 0 -3.004382 0.000000 -0.392703 19 8 0 -1.478305 -0.000001 1.570186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406671 1.404255 0.000000 5 C 2.406671 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442001 2.828264 2.432369 1.404255 7 H 3.434365 2.158469 1.088083 2.167162 3.417019 8 H 3.878606 3.391767 2.158561 1.089541 2.156155 9 H 3.391767 3.878606 3.417576 2.156155 1.089541 10 H 2.158469 3.434365 3.916325 3.417019 2.167162 11 C 1.495205 2.444248 3.740277 4.265710 3.813074 12 H 2.177204 3.018584 4.324591 4.893602 4.435263 13 H 2.177749 3.353723 4.531382 4.817856 4.104812 14 C 2.444248 1.495205 2.564002 3.813074 4.265710 15 H 3.018584 2.177204 3.167200 4.435263 4.893603 16 H 3.353723 2.177749 2.762484 4.104812 4.817856 17 S 2.521355 2.521355 3.791431 4.714570 4.714570 18 O 3.762319 3.762319 5.060923 6.077838 6.077838 19 O 3.032481 3.032481 3.985205 4.719491 4.719491 6 7 8 9 10 6 C 0.000000 7 H 3.916325 0.000000 8 H 3.417576 2.487112 0.000000 9 H 2.158561 4.313674 2.482243 0.000000 10 H 1.088083 5.004369 4.313674 2.487112 0.000000 11 C 2.564002 4.598126 5.351681 4.704484 2.832236 12 H 3.167200 5.133271 5.976485 5.301724 3.317832 13 H 2.762484 5.458421 5.881251 4.823432 2.639166 14 C 3.740277 2.832236 4.704484 5.351681 4.598126 15 H 4.324591 3.317832 5.301724 5.976485 5.133271 16 H 4.531382 2.639166 4.823432 5.881250 5.458420 17 S 3.791431 4.322400 5.709675 5.709675 4.322400 18 O 5.060923 5.472136 7.073386 7.073386 5.472136 19 O 3.985204 4.491723 5.609812 5.609812 4.491722 11 12 13 14 15 11 C 0.000000 12 H 1.105345 0.000000 13 H 1.104665 1.746048 0.000000 14 C 2.621948 3.043056 3.630593 0.000000 15 H 3.043057 3.065814 4.127282 1.105345 0.000000 16 H 3.630593 4.127281 4.561845 1.104665 1.746048 17 S 1.789971 2.447635 2.454805 1.789971 2.447635 18 O 2.681102 2.857869 3.206717 2.681102 2.857869 19 O 2.639917 3.586973 2.888273 2.639917 3.586973 16 17 18 19 16 H 0.000000 17 S 2.454805 0.000000 18 O 3.206717 1.442564 0.000000 19 O 2.888273 1.445536 2.486331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460896 0.7316833 0.6544490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937939190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901253312917E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 0.000232080 0.000002048 0.001441803 2 6 0.000232080 -0.000002050 0.001441803 3 6 0.000649410 -0.000048545 -0.000078057 4 6 0.001242641 0.000010176 -0.001984591 5 6 0.001242642 -0.000010175 -0.001984592 6 6 0.000649411 0.000048544 -0.000078060 7 1 0.000053221 -0.000004125 -0.000003545 8 1 0.000130437 -0.000005263 -0.000302341 9 1 0.000130437 0.000005263 -0.000302342 10 1 0.000053221 0.000004125 -0.000003546 11 6 0.000273649 -0.000190976 0.001820252 12 1 0.000060896 -0.000117187 0.000174476 13 1 0.000028871 0.000034704 0.000234203 14 6 0.000273649 0.000190974 0.001820250 15 1 0.000060897 0.000117186 0.000174475 16 1 0.000028871 -0.000034705 0.000234203 17 16 -0.001651312 0.000000001 0.000132973 18 8 0.000464962 0.000000001 -0.003175472 19 8 -0.004156062 0.000000002 0.000438109 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156062 RMS 0.000972265 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506269 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78987 # 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 0.690743 -0.712896 -0.419217 2 6 0 0.690743 0.712897 -0.419217 3 6 0 1.850152 1.413992 -0.111347 4 6 0 3.005500 0.697323 0.240105 5 6 0 3.005500 -0.697324 0.240105 6 6 0 1.850152 -1.413992 -0.111347 7 1 0 1.857086 2.502054 -0.107027 8 1 0 3.904874 1.241169 0.527245 9 1 0 3.904874 -1.241170 0.527244 10 1 0 1.857085 -2.502054 -0.107028 11 6 0 -0.671268 -1.311951 -0.565292 12 1 0 -0.928112 -1.540423 -1.615957 13 1 0 -0.773786 -2.279201 -0.041364 14 6 0 -0.671268 1.311952 -0.565291 15 1 0 -0.928112 1.540425 -1.615956 16 1 0 -0.773786 2.279201 -0.041362 17 16 0 -1.665547 0.000000 0.136685 18 8 0 -3.002572 0.000000 -0.405346 19 8 0 -1.494841 -0.000001 1.572059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 H 3.434199 2.158449 1.088093 2.167120 3.416925 8 H 3.878762 3.391976 2.158599 1.089537 2.156172 9 H 3.391976 3.878762 3.417537 2.156172 1.089537 10 H 2.158449 3.434199 3.916054 3.416925 2.167120 11 C 1.495085 2.444672 3.740908 4.266670 3.813798 12 H 2.176621 3.021644 4.325642 4.891399 4.430473 13 H 2.177368 3.352651 4.530963 4.818914 4.106649 14 C 2.444672 1.495085 2.563989 3.813798 4.266670 15 H 3.021644 2.176621 3.162054 4.430473 4.891399 16 H 3.352651 2.177368 2.763791 4.106649 4.818914 17 S 2.523757 2.523757 3.797504 4.723943 4.723943 18 O 3.761515 3.761515 5.063076 6.082746 6.082746 19 O 3.041411 3.041411 4.002775 4.744832 4.744832 6 7 8 9 10 6 C 0.000000 7 H 3.916054 0.000000 8 H 3.417537 2.487080 0.000000 9 H 2.158599 4.313636 2.482338 0.000000 10 H 1.088093 5.004109 4.313636 2.487080 0.000000 11 C 2.563989 4.598828 5.352863 4.705287 2.831770 12 H 3.162055 5.135740 5.973971 5.295339 3.310427 13 H 2.763791 5.457674 5.882702 4.826043 2.641110 14 C 3.740908 2.831770 4.705287 5.352862 4.598828 15 H 4.325642 3.310427 5.295339 5.973971 5.135740 16 H 4.530963 2.641110 4.826043 5.882702 5.457674 17 S 3.797503 4.327657 5.720369 5.720369 4.327656 18 O 5.063076 5.474079 7.079763 7.079763 5.474079 19 O 4.002775 4.507218 5.638179 5.638178 4.507218 11 12 13 14 15 11 C 0.000000 12 H 1.105471 0.000000 13 H 1.104800 1.746125 0.000000 14 C 2.623903 3.050559 3.630618 0.000000 15 H 3.050559 3.080848 4.134332 1.105471 0.000000 16 H 3.630618 4.134332 4.558403 1.104800 1.746125 17 S 1.789575 2.447135 2.453915 1.789575 2.447135 18 O 2.679884 2.853396 3.208540 2.679884 2.853396 19 O 2.639650 3.585740 2.884061 2.639650 3.585740 16 17 18 19 16 H 0.000000 17 S 2.453915 0.000000 18 O 3.208540 1.442718 0.000000 19 O 2.884062 1.445489 2.486642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499198 0.7296321 0.6524021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831079629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906166910513E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 0.000233322 0.000002762 0.001381503 2 6 0.000233322 -0.000002764 0.001381503 3 6 0.000628980 -0.000047637 -0.000095381 4 6 0.001178667 0.000010559 -0.001920348 5 6 0.001178668 -0.000010558 -0.001920351 6 6 0.000628981 0.000047637 -0.000095383 7 1 0.000051773 -0.000004035 -0.000006084 8 1 0.000122601 -0.000005065 -0.000291139 9 1 0.000122601 0.000005065 -0.000291139 10 1 0.000051774 0.000004035 -0.000006084 11 6 0.000269615 -0.000181970 0.001783257 12 1 0.000057623 -0.000113959 0.000172190 13 1 0.000029111 0.000035157 0.000229110 14 6 0.000269615 0.000181968 0.001783255 15 1 0.000057623 0.000113958 0.000172190 16 1 0.000029111 -0.000035157 0.000229110 17 16 -0.001573956 0.000000000 0.000162717 18 8 0.000511513 0.000000001 -0.003084578 19 8 -0.004080941 0.000000002 0.000415652 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080941 RMS 0.000945710 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555838 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03418 # 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 0.691912 -0.712824 -0.411781 2 6 0 0.691912 0.712824 -0.411780 3 6 0 1.853512 1.413850 -0.111930 4 6 0 3.011886 0.697316 0.229708 5 6 0 3.011886 -0.697317 0.229708 6 6 0 1.853511 -1.413850 -0.111931 7 1 0 1.860407 2.501923 -0.107501 8 1 0 3.913745 1.241216 0.508824 9 1 0 3.913745 -1.241217 0.508823 10 1 0 1.860407 -2.501923 -0.107502 11 6 0 -0.669754 -1.312914 -0.555553 12 1 0 -0.924553 -1.547973 -1.605399 13 1 0 -0.771878 -2.277406 -0.026209 14 6 0 -0.669754 1.312915 -0.555552 15 1 0 -0.924553 1.547974 -1.605398 16 1 0 -0.771878 2.277406 -0.026207 17 16 0 -1.668668 0.000000 0.137013 18 8 0 -3.000529 0.000000 -0.417986 19 8 0 -1.511520 -0.000001 1.573889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441714 2.827700 2.432195 1.404268 7 H 3.434030 2.158435 1.088104 2.167076 3.416833 8 H 3.878916 3.392184 2.158634 1.089532 2.156192 9 H 3.392184 3.878916 3.417495 2.156192 1.089532 10 H 2.158435 3.434030 3.915782 3.416833 2.167076 11 C 1.494963 2.445081 3.741512 4.267568 3.814456 12 H 2.176042 3.024713 4.326718 4.889222 4.425696 13 H 2.176985 3.351540 4.530495 4.819890 4.108411 14 C 2.445081 1.494963 2.563954 3.814456 4.267568 15 H 3.024713 2.176042 3.156909 4.425696 4.889222 16 H 3.351540 2.176985 2.765094 4.108411 4.819890 17 S 2.526189 2.526189 3.803510 4.733120 4.733120 18 O 3.760622 3.760622 5.065013 6.087274 6.087273 19 O 3.050593 3.050593 4.020497 4.770145 4.770144 6 7 8 9 10 6 C 0.000000 7 H 3.915782 0.000000 8 H 3.417495 2.487053 0.000000 9 H 2.158634 4.313600 2.482433 0.000000 10 H 1.088104 5.003846 4.313600 2.487053 0.000000 11 C 2.563954 4.599505 5.353965 4.706007 2.831291 12 H 3.156909 5.138225 5.971485 5.288965 3.302986 13 H 2.765094 5.456878 5.884048 4.828561 2.643093 14 C 3.741512 2.831291 4.706007 5.353965 4.599505 15 H 4.326718 3.302986 5.288965 5.971485 5.138225 16 H 4.530495 2.643093 4.828561 5.884048 5.456878 17 S 3.803510 4.332871 5.730810 5.730810 4.332871 18 O 5.065013 5.475831 7.085674 7.085674 5.475831 19 O 4.020497 4.522896 5.666435 5.666434 4.522895 11 12 13 14 15 11 C 0.000000 12 H 1.105600 0.000000 13 H 1.104933 1.746202 0.000000 14 C 2.625829 3.058068 3.630569 0.000000 15 H 3.058068 3.095947 4.141338 1.105600 0.000000 16 H 3.630569 4.141338 4.554811 1.104933 1.746202 17 S 1.789195 2.446615 2.453049 1.789195 2.446615 18 O 2.678653 2.848833 3.210444 2.678653 2.848833 19 O 2.639476 3.584497 2.879923 2.639476 3.584497 16 17 18 19 16 H 0.000000 17 S 2.453049 0.000000 18 O 3.210444 1.442872 0.000000 19 O 2.879923 1.445444 2.486908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535866 0.7276120 0.6503981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734739666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910942762886E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 0.000232424 0.000003211 0.001325835 2 6 0.000232423 -0.000003212 0.001325835 3 6 0.000607104 -0.000046738 -0.000109025 4 6 0.001117077 0.000010868 -0.001859105 5 6 0.001117078 -0.000010867 -0.001859105 6 6 0.000607105 0.000046738 -0.000109027 7 1 0.000050132 -0.000003951 -0.000008082 8 1 0.000115143 -0.000004900 -0.000280639 9 1 0.000115143 0.000004900 -0.000280639 10 1 0.000050132 0.000003951 -0.000008082 11 6 0.000264528 -0.000175205 0.001747962 12 1 0.000054619 -0.000111359 0.000170201 13 1 0.000029228 0.000035726 0.000224530 14 6 0.000264528 0.000175203 0.001747961 15 1 0.000054619 0.000111359 0.000170201 16 1 0.000029228 -0.000035726 0.000224529 17 16 -0.001499618 0.000000001 0.000183626 18 8 0.000554336 0.000000001 -0.002995236 19 8 -0.003995229 0.000000002 0.000388259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995229 RMS 0.000919254 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627770 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27848 # 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 0.693107 -0.712748 -0.404431 2 6 0 0.693107 0.712748 -0.404430 3 6 0 1.856845 1.413708 -0.112598 4 6 0 3.018116 0.697312 0.219347 5 6 0 3.018116 -0.697313 0.219347 6 6 0 1.856845 -1.413708 -0.112599 7 1 0 1.863713 2.501791 -0.108107 8 1 0 3.922355 1.241263 0.490534 9 1 0 3.922354 -1.241263 0.490534 10 1 0 1.863713 -2.501791 -0.108108 11 6 0 -0.668227 -1.313871 -0.545728 12 1 0 -0.921085 -1.555587 -1.594669 13 1 0 -0.769912 -2.275531 -0.010901 14 6 0 -0.668227 1.313871 -0.545727 15 1 0 -0.921085 1.555589 -1.594668 16 1 0 -0.769912 2.275531 -0.010899 17 16 0 -1.671723 0.000000 0.137386 18 8 0 -2.998256 0.000000 -0.430620 19 8 0 -1.528307 -0.000001 1.575654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441571 1.389531 0.000000 4 C 2.789809 2.407281 1.404265 0.000000 5 C 2.407281 2.789809 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827416 2.432108 1.404265 7 H 3.433859 2.158425 1.088114 2.167029 3.416744 8 H 3.879067 3.392393 2.158666 1.089528 2.156216 9 H 3.392393 3.879067 3.417451 2.156216 1.089528 10 H 2.158425 3.433859 3.915507 3.416744 2.167029 11 C 1.494839 2.445482 3.742095 4.268410 3.815050 12 H 2.175468 3.027810 4.327833 4.887076 4.420927 13 H 2.176599 3.350389 4.529976 4.820785 4.110103 14 C 2.445482 1.494839 2.563894 3.815050 4.268410 15 H 3.027810 2.175468 3.151754 4.420927 4.887077 16 H 3.350389 2.176599 2.766394 4.110103 4.820785 17 S 2.528635 2.528635 3.809442 4.742104 4.742104 18 O 3.759635 3.759635 5.066726 6.091423 6.091423 19 O 3.059971 3.059971 4.038319 4.795391 4.795391 6 7 8 9 10 6 C 0.000000 7 H 3.915507 0.000000 8 H 3.417451 2.487028 0.000000 9 H 2.158666 4.313564 2.482526 0.000000 10 H 1.088114 5.003582 4.313564 2.487028 0.000000 11 C 2.563894 4.600164 5.354996 4.706649 2.830792 12 H 3.151754 5.140747 5.969032 5.282592 3.295491 13 H 2.766394 5.456028 5.885291 4.830995 2.645113 14 C 3.742095 2.830792 4.706649 5.354996 4.600164 15 H 4.327833 3.295491 5.282592 5.969033 5.140747 16 H 4.529976 2.645113 4.830995 5.885290 5.456027 17 S 3.809442 4.338033 5.741006 5.741006 4.338033 18 O 5.066726 5.477382 7.091129 7.091129 5.477382 19 O 4.038319 4.538701 5.694553 5.694552 4.538701 11 12 13 14 15 11 C 0.000000 12 H 1.105731 0.000000 13 H 1.105066 1.746280 0.000000 14 C 2.627742 3.065617 3.630453 0.000000 15 H 3.065617 3.111176 4.148331 1.105731 0.000000 16 H 3.630453 4.148331 4.551062 1.105066 1.746280 17 S 1.788828 2.446083 2.452202 1.788828 2.446083 18 O 2.677413 2.844205 3.212432 2.677413 2.844205 19 O 2.639366 3.583228 2.875823 2.639366 3.583228 16 17 18 19 16 H 0.000000 17 S 2.452202 0.000000 18 O 3.212432 1.443025 0.000000 19 O 2.875823 1.445401 2.487144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571044 0.7256268 0.6484374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7652141842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915583127843E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230025 0.000003454 0.001273942 2 6 0.000230025 -0.000003456 0.001273941 3 6 0.000584385 -0.000045845 -0.000119641 4 6 0.001057913 0.000011115 -0.001800385 5 6 0.001057914 -0.000011114 -0.001800387 6 6 0.000584386 0.000045845 -0.000119643 7 1 0.000048361 -0.000003871 -0.000009635 8 1 0.000108042 -0.000004763 -0.000270730 9 1 0.000108042 0.000004763 -0.000270730 10 1 0.000048361 0.000003871 -0.000009635 11 6 0.000258717 -0.000169793 0.001713445 12 1 0.000051852 -0.000109110 0.000168357 13 1 0.000029231 0.000036363 0.000220204 14 6 0.000258717 0.000169791 0.001713443 15 1 0.000051852 0.000109110 0.000168357 16 1 0.000029231 -0.000036363 0.000220203 17 16 -0.001428201 0.000000000 0.000198037 18 8 0.000593524 0.000000001 -0.002906871 19 8 -0.003902379 0.000000002 0.000357728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902379 RMS 0.000892975 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716942 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52278 # 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 0.694321 -0.712669 -0.397156 2 6 0 0.694321 0.712670 -0.397155 3 6 0 1.860145 1.413565 -0.113339 4 6 0 3.024191 0.697311 0.209016 5 6 0 3.024191 -0.697311 0.209016 6 6 0 1.860144 -1.413565 -0.113340 7 1 0 1.866992 2.501658 -0.108826 8 1 0 3.930713 1.241309 0.472357 9 1 0 3.930712 -1.241310 0.472356 10 1 0 1.866992 -2.501658 -0.108828 11 6 0 -0.666689 -1.314826 -0.535813 12 1 0 -0.917702 -1.563286 -1.583761 13 1 0 -0.767895 -2.273575 0.004578 14 6 0 -0.666689 1.314827 -0.535812 15 1 0 -0.917701 1.563288 -1.583760 16 1 0 -0.767895 2.273575 0.004579 17 16 0 -1.674713 0.000000 0.137796 18 8 0 -2.995754 0.000000 -0.443246 19 8 0 -1.545173 -0.000001 1.577340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789943 2.407483 1.404257 0.000000 5 C 2.407483 2.789943 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827131 2.432019 1.404257 7 H 3.433685 2.158419 1.088124 2.166980 3.416656 8 H 3.879216 3.392601 2.158695 1.089524 2.156242 9 H 3.392601 3.879216 3.417404 2.156242 1.089524 10 H 2.158419 3.433685 3.915232 3.416656 2.166980 11 C 1.494713 2.445877 3.742659 4.269200 3.815586 12 H 2.174902 3.030945 4.328997 4.884964 4.416161 13 H 2.176210 3.349197 4.529404 4.821605 4.111729 14 C 2.445877 1.494713 2.563810 3.815586 4.269200 15 H 3.030945 2.174902 3.146583 4.416161 4.884964 16 H 3.349197 2.176210 2.767691 4.111729 4.821605 17 S 2.531085 2.531085 3.815292 4.750896 4.750896 18 O 3.758547 3.758547 5.068211 6.095198 6.095197 19 O 3.069505 3.069505 4.056199 4.820544 4.820544 6 7 8 9 10 6 C 0.000000 7 H 3.915232 0.000000 8 H 3.417404 2.487005 0.000000 9 H 2.158695 4.313528 2.482618 0.000000 10 H 1.088124 5.003317 4.313528 2.487005 0.000000 11 C 2.563810 4.600806 5.355963 4.707219 2.830270 12 H 3.146583 5.143319 5.966615 5.276211 3.287931 13 H 2.767691 5.455121 5.886437 4.833353 2.647171 14 C 3.742659 2.830270 4.707219 5.355963 4.600806 15 H 4.328997 3.287931 5.276211 5.966615 5.143319 16 H 4.529404 2.647171 4.833353 5.886436 5.455120 17 S 3.815292 4.343132 5.750963 5.750963 4.343132 18 O 5.068211 5.478726 7.096134 7.096134 5.478726 19 O 4.056199 4.554594 5.722513 5.722513 4.554594 11 12 13 14 15 11 C 0.000000 12 H 1.105864 0.000000 13 H 1.105198 1.746360 0.000000 14 C 2.629653 3.073230 3.630274 0.000000 15 H 3.073230 3.126574 4.155330 1.105864 0.000000 16 H 3.630274 4.155330 4.547149 1.105198 1.746360 17 S 1.788471 2.445545 2.451368 1.788471 2.445545 18 O 2.676169 2.839533 3.214506 2.676169 2.839532 19 O 2.639302 3.581919 2.871738 2.639302 3.581919 16 17 18 19 16 H 0.000000 17 S 2.451368 0.000000 18 O 3.214506 1.443177 0.000000 19 O 2.871738 1.445361 2.487359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604849 0.7236791 0.6465198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585498656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920090110832E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 0.000226560 0.000003558 0.001225158 2 6 0.000226560 -0.000003559 0.001225159 3 6 0.000561276 -0.000044961 -0.000127773 4 6 0.001001131 0.000011332 -0.001743811 5 6 0.001001131 -0.000011332 -0.001743811 6 6 0.000561277 0.000044961 -0.000127775 7 1 0.000046514 -0.000003794 -0.000010826 8 1 0.000101277 -0.000004648 -0.000261320 9 1 0.000101277 0.000004648 -0.000261320 10 1 0.000046514 0.000003794 -0.000010826 11 6 0.000252416 -0.000165159 0.001679152 12 1 0.000049292 -0.000107035 0.000166562 13 1 0.000029128 0.000037033 0.000215974 14 6 0.000252416 0.000165157 0.001679151 15 1 0.000049292 0.000107035 0.000166562 16 1 0.000029128 -0.000037033 0.000215974 17 16 -0.001359595 0.000000001 0.000207631 18 8 0.000629216 0.000000001 -0.002819189 19 8 -0.003804809 0.000000002 0.000325328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804809 RMS 0.000866932 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821629 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76708 # 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 0.695549 -0.712589 -0.389946 2 6 0 0.695549 0.712589 -0.389946 3 6 0 1.863406 1.413422 -0.114144 4 6 0 3.030114 0.697312 0.198708 5 6 0 3.030114 -0.697312 0.198708 6 6 0 1.863406 -1.413423 -0.114145 7 1 0 1.870238 2.501526 -0.109641 8 1 0 3.938826 1.241354 0.454276 9 1 0 3.938826 -1.241355 0.454275 10 1 0 1.870237 -2.501526 -0.109642 11 6 0 -0.665144 -1.315784 -0.525808 12 1 0 -0.914397 -1.571081 -1.572673 13 1 0 -0.765830 -2.271533 0.020233 14 6 0 -0.665144 1.315784 -0.525807 15 1 0 -0.914397 1.571082 -1.572671 16 1 0 -0.765830 2.271533 0.020235 17 16 0 -1.677640 0.000000 0.138234 18 8 0 -2.993028 0.000000 -0.455860 19 8 0 -1.562100 -0.000001 1.578933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 H 3.433511 2.158416 1.088134 2.166929 3.416571 8 H 3.879362 3.392809 2.158721 1.089521 2.156270 9 H 3.392809 3.879362 3.417355 2.156270 1.089521 10 H 2.158416 3.433511 3.914957 3.416571 2.166929 11 C 1.494587 2.446271 3.743207 4.269943 3.816067 12 H 2.174345 3.034125 4.330214 4.882884 4.411397 13 H 2.175818 3.347963 4.528779 4.822353 4.113298 14 C 2.446271 1.494587 2.563702 3.816067 4.269943 15 H 3.034125 2.174345 3.141392 4.411397 4.882884 16 H 3.347963 2.175818 2.768988 4.113298 4.822353 17 S 2.533532 2.533532 3.821055 4.759501 4.759501 18 O 3.757356 3.757356 5.069466 6.098602 6.098602 19 O 3.079163 3.079163 4.074109 4.845585 4.845585 6 7 8 9 10 6 C 0.000000 7 H 3.914957 0.000000 8 H 3.417355 2.486984 0.000000 9 H 2.158721 4.313492 2.482709 0.000000 10 H 1.088134 5.003051 4.313492 2.486984 0.000000 11 C 2.563702 4.601436 5.356871 4.707722 2.829724 12 H 3.141392 5.145947 5.964234 5.269821 3.280301 13 H 2.768988 5.454155 5.887492 4.835644 2.649268 14 C 3.743207 2.829724 4.707722 5.356871 4.601436 15 H 4.330214 3.280301 5.269820 5.964234 5.145948 16 H 4.528779 2.649268 4.835644 5.887492 5.454155 17 S 3.821055 4.348161 5.760689 5.760688 4.348161 18 O 5.069466 5.479858 7.100698 7.100698 5.479858 19 O 4.074109 4.570542 5.750305 5.750304 4.570542 11 12 13 14 15 11 C 0.000000 12 H 1.105997 0.000000 13 H 1.105330 1.746441 0.000000 14 C 2.631568 3.080916 3.630033 0.000000 15 H 3.080916 3.142163 4.162344 1.105997 0.000000 16 H 3.630033 4.162344 4.543065 1.105330 1.746441 17 S 1.788124 2.445002 2.450547 1.788124 2.445002 18 O 2.674925 2.834832 3.216665 2.674925 2.834832 19 O 2.639270 3.580563 2.867655 2.639270 3.580563 16 17 18 19 16 H 0.000000 17 S 2.450547 0.000000 18 O 3.216665 1.443327 0.000000 19 O 2.867655 1.445324 2.487556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637373 0.7217702 0.6446454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536328224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924465733383E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 0.000222394 0.000003462 0.001178980 2 6 0.000222394 -0.000003463 0.001178979 3 6 0.000537976 -0.000044082 -0.000133902 4 6 0.000946717 0.000011430 -0.001689065 5 6 0.000946718 -0.000011429 -0.001689067 6 6 0.000537976 0.000044082 -0.000133903 7 1 0.000044624 -0.000003719 -0.000011721 8 1 0.000094825 -0.000004551 -0.000252328 9 1 0.000094826 0.000004551 -0.000252329 10 1 0.000044624 0.000003719 -0.000011721 11 6 0.000245778 -0.000160942 0.001644775 12 1 0.000046912 -0.000105024 0.000164758 13 1 0.000028934 0.000037715 0.000211745 14 6 0.000245778 0.000160940 0.001644774 15 1 0.000046912 0.000105024 0.000164758 16 1 0.000028934 -0.000037715 0.000211745 17 16 -0.001293674 0.000000000 0.000213653 18 8 0.000661569 0.000000001 -0.002732086 19 8 -0.003704216 0.000000002 0.000291955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704216 RMS 0.000841173 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003939947 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01139 # 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 0.696788 -0.712506 -0.382796 2 6 0 0.696788 0.712506 -0.382796 3 6 0 1.866625 1.413280 -0.115005 4 6 0 3.035887 0.697314 0.188420 5 6 0 3.035887 -0.697314 0.188420 6 6 0 1.866624 -1.413280 -0.115006 7 1 0 1.873444 2.501393 -0.110537 8 1 0 3.946703 1.241399 0.436278 9 1 0 3.946703 -1.241400 0.436278 10 1 0 1.873443 -2.501393 -0.110538 11 6 0 -0.663594 -1.316744 -0.515712 12 1 0 -0.911165 -1.578976 -1.561401 13 1 0 -0.763723 -2.269402 0.036070 14 6 0 -0.663594 1.316745 -0.515711 15 1 0 -0.911164 1.578977 -1.561400 16 1 0 -0.763723 2.269402 0.036072 17 16 0 -1.680504 0.000000 0.138696 18 8 0 -2.990078 0.000000 -0.468459 19 8 0 -1.579071 -0.000001 1.580423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826560 2.431841 1.404225 7 H 3.433335 2.158416 1.088144 2.166876 3.416486 8 H 3.879507 3.393015 2.158745 1.089517 2.156300 9 H 3.393015 3.879507 3.417303 2.156300 1.089517 10 H 2.158416 3.433335 3.914681 3.416486 2.166876 11 C 1.494460 2.446664 3.743742 4.270643 3.816498 12 H 2.173797 3.037353 4.331486 4.880839 4.406633 13 H 2.175424 3.346688 4.528101 4.823034 4.114816 14 C 2.446664 1.494460 2.563570 3.816498 4.270643 15 H 3.037353 2.173797 3.136180 4.406633 4.880839 16 H 3.346688 2.175424 2.770288 4.114816 4.823034 17 S 2.535969 2.535969 3.826728 4.767920 4.767920 18 O 3.756060 3.756060 5.070488 6.101639 6.101639 19 O 3.088920 3.088921 4.092024 4.870499 4.870499 6 7 8 9 10 6 C 0.000000 7 H 3.914681 0.000000 8 H 3.417303 2.486965 0.000000 9 H 2.158745 4.313457 2.482799 0.000000 10 H 1.088144 5.002786 4.313457 2.486965 0.000000 11 C 2.563570 4.602054 5.357725 4.708163 2.829154 12 H 3.136180 5.148637 5.961888 5.263416 3.272598 13 H 2.770288 5.453130 5.888464 4.837878 2.651407 14 C 3.743742 2.829154 4.708162 5.357725 4.602054 15 H 4.331486 3.272598 5.263416 5.961889 5.148637 16 H 4.528101 2.651407 4.837878 5.888464 5.453130 17 S 3.826727 4.353117 5.770189 5.770189 4.353117 18 O 5.070488 5.480777 7.104826 7.104826 5.480777 19 O 4.092024 4.586521 5.777917 5.777916 4.586521 11 12 13 14 15 11 C 0.000000 12 H 1.106130 0.000000 13 H 1.105462 1.746523 0.000000 14 C 2.633489 3.088682 3.629730 0.000000 15 H 3.088682 3.157953 4.169373 1.106130 0.000000 16 H 3.629730 4.169373 4.538805 1.105462 1.746523 17 S 1.787784 2.444459 2.449736 1.787784 2.444459 18 O 2.673683 2.830118 3.218912 2.673682 2.830118 19 O 2.639260 3.579151 2.863565 2.639260 3.579151 16 17 18 19 16 H 0.000000 17 S 2.449736 0.000000 18 O 3.218912 1.443476 0.000000 19 O 2.863565 1.445290 2.487742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668694 0.7199010 0.6428136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505667884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928711970460E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217664 0.000003330 0.001134991 2 6 0.000217664 -0.000003332 0.001134992 3 6 0.000514850 -0.000043211 -0.000138370 4 6 0.000894502 0.000011554 -0.001635916 5 6 0.000894503 -0.000011553 -0.001635916 6 6 0.000514851 0.000043211 -0.000138371 7 1 0.000042720 -0.000003646 -0.000012380 8 1 0.000088671 -0.000004467 -0.000243698 9 1 0.000088671 0.000004468 -0.000243698 10 1 0.000042720 0.000003646 -0.000012380 11 6 0.000238920 -0.000156918 0.001610154 12 1 0.000044688 -0.000103013 0.000162914 13 1 0.000028662 0.000038392 0.000207465 14 6 0.000238920 0.000156916 0.001610153 15 1 0.000044688 0.000103012 0.000162914 16 1 0.000028662 -0.000038392 0.000207464 17 16 -0.001230318 0.000000000 0.000216982 18 8 0.000690753 0.000000001 -0.002645554 19 8 -0.003601790 0.000000002 0.000258254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601790 RMS 0.000815732 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071752 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25569 # 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 0.698035 -0.712422 -0.375698 2 6 0 0.698036 0.712422 -0.375698 3 6 0 1.869797 1.413137 -0.115916 4 6 0 3.041512 0.697318 0.178148 5 6 0 3.041512 -0.697319 0.178148 6 6 0 1.869797 -1.413137 -0.115917 7 1 0 1.876605 2.501261 -0.111504 8 1 0 3.954348 1.241443 0.418353 9 1 0 3.954348 -1.241444 0.418353 10 1 0 1.876604 -2.501261 -0.111505 11 6 0 -0.662039 -1.317708 -0.505526 12 1 0 -0.908001 -1.586974 -1.549947 13 1 0 -0.761577 -2.267181 0.052086 14 6 0 -0.662039 1.317709 -0.505525 15 1 0 -0.908001 1.586975 -1.549946 16 1 0 -0.761577 2.267181 0.052088 17 16 0 -1.683306 0.000000 0.139178 18 8 0 -2.986908 0.000000 -0.481038 19 8 0 -1.596076 -0.000001 1.581804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408081 1.404203 0.000000 5 C 2.408081 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826275 2.431751 1.404203 7 H 3.433159 2.158418 1.088154 2.166822 3.416404 8 H 3.879649 3.393221 2.158767 1.089514 2.156331 9 H 3.393221 3.879649 3.417250 2.156331 1.089514 10 H 2.158418 3.433159 3.914406 3.416404 2.166822 11 C 1.494333 2.447057 3.744263 4.271304 3.816882 12 H 2.173259 3.040631 4.332814 4.878827 4.401869 13 H 2.175027 3.345370 4.527372 4.823654 4.116290 14 C 2.447057 1.494333 2.563415 3.816882 4.271304 15 H 3.040631 2.173259 3.130946 4.401869 4.878827 16 H 3.345370 2.175027 2.771596 4.116290 4.823654 17 S 2.538391 2.538391 3.832306 4.776157 4.776157 18 O 3.754657 3.754657 5.071277 6.104312 6.104312 19 O 3.098759 3.098759 4.109925 4.895276 4.895276 6 7 8 9 10 6 C 0.000000 7 H 3.914406 0.000000 8 H 3.417250 2.486947 0.000000 9 H 2.158767 4.313421 2.482887 0.000000 10 H 1.088154 5.002521 4.313421 2.486947 0.000000 11 C 2.563415 4.602661 5.358530 4.708545 2.828561 12 H 3.130946 5.151389 5.959579 5.256998 3.264822 13 H 2.771596 5.452045 5.889359 4.840066 2.653593 14 C 3.744263 2.828561 4.708545 5.358530 4.602661 15 H 4.332814 3.264822 5.256998 5.959579 5.151389 16 H 4.527372 2.653593 4.840066 5.889358 5.452045 17 S 3.832306 4.357994 5.779469 5.779469 4.357994 18 O 5.071277 5.481479 7.108524 7.108524 5.481479 19 O 4.109925 4.602511 5.805343 5.805343 4.602511 11 12 13 14 15 11 C 0.000000 12 H 1.106263 0.000000 13 H 1.105594 1.746607 0.000000 14 C 2.635417 3.096529 3.629362 0.000000 15 H 3.096530 3.173949 4.176418 1.106263 0.000000 16 H 3.629362 4.176418 4.534362 1.105594 1.746607 17 S 1.787452 2.443917 2.448934 1.787452 2.443917 18 O 2.672446 2.825404 3.221247 2.672446 2.825404 19 O 2.639265 3.577680 2.859463 2.639265 3.577680 16 17 18 19 16 H 0.000000 17 S 2.448934 0.000000 18 O 3.221247 1.443622 0.000000 19 O 2.859463 1.445260 2.487917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698874 0.7180720 0.6410241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494234202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932830771977E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-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 0.000212547 0.000003142 0.001092880 2 6 0.000212547 -0.000003143 0.001092879 3 6 0.000492003 -0.000042347 -0.000141500 4 6 0.000844416 0.000011677 -0.001584155 5 6 0.000844417 -0.000011676 -0.001584157 6 6 0.000492004 0.000042347 -0.000141501 7 1 0.000040820 -0.000003575 -0.000012850 8 1 0.000082795 -0.000004395 -0.000235376 9 1 0.000082795 0.000004395 -0.000235376 10 1 0.000040820 0.000003575 -0.000012850 11 6 0.000231925 -0.000152961 0.001575230 12 1 0.000042602 -0.000100963 0.000161011 13 1 0.000028322 0.000039054 0.000203106 14 6 0.000231925 0.000152959 0.001575228 15 1 0.000042602 0.000100962 0.000161010 16 1 0.000028322 -0.000039054 0.000203105 17 16 -0.001169409 0.000000000 0.000218274 18 8 0.000716924 0.000000001 -0.002559654 19 8 -0.003498379 0.000000002 0.000224695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498379 RMS 0.000790634 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216086 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49999 # 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 0.699288 -0.712337 -0.368648 2 6 0 0.699289 0.712337 -0.368648 3 6 0 1.872921 1.412995 -0.116871 4 6 0 3.046991 0.697324 0.167890 5 6 0 3.046991 -0.697324 0.167889 6 6 0 1.872921 -1.412995 -0.116872 7 1 0 1.879718 2.501129 -0.112531 8 1 0 3.961767 1.241486 0.400493 9 1 0 3.961767 -1.241487 0.400493 10 1 0 1.879717 -2.501129 -0.112532 11 6 0 -0.660482 -1.318675 -0.495251 12 1 0 -0.904901 -1.595074 -1.538311 13 1 0 -0.759395 -2.264866 0.068281 14 6 0 -0.660482 1.318676 -0.495250 15 1 0 -0.904901 1.595075 -1.538310 16 1 0 -0.759395 2.264866 0.068283 17 16 0 -1.686047 0.000000 0.139676 18 8 0 -2.983518 0.000000 -0.493594 19 8 0 -1.613104 -0.000001 1.583068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825991 2.431661 1.404177 7 H 3.432983 2.158422 1.088163 2.166766 3.416323 8 H 3.879790 3.393426 2.158786 1.089510 2.156364 9 H 3.393426 3.879790 3.417194 2.156364 1.089510 10 H 2.158422 3.432983 3.914132 3.416323 2.166766 11 C 1.494205 2.447451 3.744773 4.271927 3.817222 12 H 2.172731 3.043958 4.334197 4.876849 4.397104 13 H 2.174629 3.344010 4.526592 4.824217 4.117728 14 C 2.447451 1.494205 2.563240 3.817222 4.271927 15 H 3.043958 2.172731 3.125690 4.397104 4.876849 16 H 3.344010 2.174629 2.772914 4.117728 4.824216 17 S 2.540796 2.540796 3.837789 4.784214 4.784214 18 O 3.753145 3.753145 5.071832 6.106624 6.106624 19 O 3.108662 3.108662 4.127799 4.919906 4.919906 6 7 8 9 10 6 C 0.000000 7 H 3.914132 0.000000 8 H 3.417194 2.486930 0.000000 9 H 2.158786 4.313385 2.482973 0.000000 10 H 1.088163 5.002257 4.313385 2.486930 0.000000 11 C 2.563240 4.603259 5.359288 4.708874 2.827946 12 H 3.125690 5.154204 5.957306 5.250565 3.256974 13 H 2.772914 5.450900 5.890182 4.842214 2.655829 14 C 3.744773 2.827946 4.708874 5.359288 4.603259 15 H 4.334197 3.256974 5.250565 5.957306 5.154204 16 H 4.526592 2.655829 4.842214 5.890182 5.450900 17 S 3.837789 4.362789 5.788533 5.788533 4.362789 18 O 5.071832 5.481963 7.111798 7.111798 5.481963 19 O 4.127799 4.618496 5.832578 5.832578 4.618496 11 12 13 14 15 11 C 0.000000 12 H 1.106396 0.000000 13 H 1.105726 1.746692 0.000000 14 C 2.637351 3.104457 3.628929 0.000000 15 H 3.104457 3.190149 4.183474 1.106396 0.000000 16 H 3.628929 4.183474 4.529732 1.105726 1.746692 17 S 1.787126 2.443377 2.448142 1.787126 2.443377 18 O 2.671218 2.820699 3.223670 2.671218 2.820699 19 O 2.639281 3.576145 2.855348 2.639281 3.576145 16 17 18 19 16 H 0.000000 17 S 2.448142 0.000000 18 O 3.223670 1.443767 0.000000 19 O 2.855348 1.445234 2.488083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727967 0.7162834 0.6392765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502515410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936824075499E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 0.000207137 0.000002936 0.001052390 2 6 0.000207136 -0.000002937 0.001052392 3 6 0.000469566 -0.000041492 -0.000143533 4 6 0.000796354 0.000011804 -0.001533638 5 6 0.000796354 -0.000011803 -0.001533637 6 6 0.000469567 0.000041492 -0.000143534 7 1 0.000038939 -0.000003505 -0.000013168 8 1 0.000077183 -0.000004332 -0.000227323 9 1 0.000077183 0.000004332 -0.000227323 10 1 0.000038940 0.000003504 -0.000013168 11 6 0.000224852 -0.000149001 0.001539992 12 1 0.000040636 -0.000098854 0.000159040 13 1 0.000027926 0.000039694 0.000198657 14 6 0.000224852 0.000149000 0.001539991 15 1 0.000040636 0.000098853 0.000159040 16 1 0.000027925 -0.000039694 0.000198657 17 16 -0.001110833 0.000000000 0.000218020 18 8 0.000740241 0.000000000 -0.002474472 19 8 -0.003394592 0.000000001 0.000191619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394592 RMS 0.000765897 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372488 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74430 # 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 0.700545 -0.712251 -0.361642 2 6 0 0.700546 0.712251 -0.361642 3 6 0 1.875995 1.412854 -0.117867 4 6 0 3.052325 0.697331 0.157643 5 6 0 3.052325 -0.697331 0.157643 6 6 0 1.875995 -1.412854 -0.117868 7 1 0 1.882779 2.500997 -0.113612 8 1 0 3.968964 1.241529 0.382692 9 1 0 3.968964 -1.241529 0.382691 10 1 0 1.882779 -2.500997 -0.113613 11 6 0 -0.658922 -1.319646 -0.484889 12 1 0 -0.901862 -1.603274 -1.526493 13 1 0 -0.757180 -2.262455 0.084651 14 6 0 -0.658922 1.319646 -0.484888 15 1 0 -0.901862 1.603276 -1.526491 16 1 0 -0.757180 2.262455 0.084653 17 16 0 -1.688727 0.000000 0.140187 18 8 0 -2.979911 0.000000 -0.506122 19 8 0 -1.630149 -0.000001 1.584210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408474 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825708 2.431571 1.404148 7 H 3.432806 2.158427 1.088173 2.166709 3.416243 8 H 3.879929 3.393630 2.158803 1.089507 2.156398 9 H 3.393630 3.879929 3.417137 2.156398 1.089507 10 H 2.158427 3.432806 3.913859 3.416243 2.166709 11 C 1.494079 2.447845 3.745272 4.272516 3.817522 12 H 2.172213 3.047334 4.335636 4.874904 4.392338 13 H 2.174230 3.342607 4.525762 4.824727 4.119135 14 C 2.447845 1.494079 2.563044 3.817522 4.272516 15 H 3.047334 2.172213 3.120412 4.392338 4.874904 16 H 3.342607 2.174230 2.774247 4.119134 4.824727 17 S 2.543179 2.543179 3.843175 4.792092 4.792092 18 O 3.751525 3.751525 5.072152 6.108578 6.108578 19 O 3.118618 3.118619 4.145633 4.944384 4.944383 6 7 8 9 10 6 C 0.000000 7 H 3.913859 0.000000 8 H 3.417137 2.486915 0.000000 9 H 2.158803 4.313350 2.483058 0.000000 10 H 1.088173 5.001994 4.313350 2.486915 0.000000 11 C 2.563044 4.603847 5.360004 4.709154 2.827310 12 H 3.120412 5.157083 5.955068 5.244119 3.249055 13 H 2.774247 5.449695 5.890940 4.844333 2.658119 14 C 3.745272 2.827310 4.709154 5.360004 4.603847 15 H 4.335636 3.249055 5.244119 5.955068 5.157083 16 H 4.525762 2.658119 4.844333 5.890940 5.449695 17 S 3.843175 4.367501 5.797385 5.797385 4.367500 18 O 5.072152 5.482227 7.114651 7.114651 5.482227 19 O 4.145633 4.634464 5.859617 5.859617 4.634464 11 12 13 14 15 11 C 0.000000 12 H 1.106528 0.000000 13 H 1.105857 1.746779 0.000000 14 C 2.639292 3.112463 3.628426 0.000000 15 H 3.112463 3.206550 4.190535 1.106528 0.000000 16 H 3.628426 4.190535 4.524910 1.105857 1.746779 17 S 1.786808 2.442840 2.447359 1.786808 2.442840 18 O 2.670001 2.816014 3.226182 2.670001 2.816014 19 O 2.639302 3.574544 2.851219 2.639302 3.574544 16 17 18 19 16 H 0.000000 17 S 2.447359 0.000000 18 O 3.226182 1.443909 0.000000 19 O 2.851219 1.445211 2.488242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756016 0.7145352 0.6375703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530849908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940693813722E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201583 0.000002588 0.001013351 2 6 0.000201583 -0.000002589 0.001013349 3 6 0.000447462 -0.000040643 -0.000144709 4 6 0.000750301 0.000011813 -0.001484215 5 6 0.000750302 -0.000011812 -0.001484218 6 6 0.000447462 0.000040643 -0.000144710 7 1 0.000037087 -0.000003436 -0.000013365 8 1 0.000071821 -0.000004275 -0.000219508 9 1 0.000071822 0.000004275 -0.000219509 10 1 0.000037087 0.000003435 -0.000013365 11 6 0.000217738 -0.000144985 0.001504462 12 1 0.000038776 -0.000096682 0.000157003 13 1 0.000027483 0.000040308 0.000194119 14 6 0.000217738 0.000144984 0.001504461 15 1 0.000038775 0.000096682 0.000157003 16 1 0.000027483 -0.000040308 0.000194119 17 16 -0.001054490 0.000000000 0.000216568 18 8 0.000760857 0.000000000 -0.002390098 19 8 -0.003290869 0.000000002 0.000159261 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290869 RMS 0.000741535 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541206 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98860 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701805 -0.712164 -0.354678 2 6 0 0.701805 0.712165 -0.354677 3 6 0 1.879016 1.412713 -0.118901 4 6 0 3.057515 0.697339 0.147407 5 6 0 3.057515 -0.697340 0.147406 6 6 0 1.879016 -1.412713 -0.118901 7 1 0 1.885788 2.500866 -0.114740 8 1 0 3.975943 1.241570 0.364943 9 1 0 3.975943 -1.241571 0.364942 10 1 0 1.885788 -2.500866 -0.114741 11 6 0 -0.657362 -1.320618 -0.474441 12 1 0 -0.898881 -1.611573 -1.514493 13 1 0 -0.754935 -2.259945 0.101193 14 6 0 -0.657362 1.320618 -0.474440 15 1 0 -0.898881 1.611574 -1.514491 16 1 0 -0.754935 2.259945 0.101195 17 16 0 -1.691348 0.000000 0.140710 18 8 0 -2.976089 0.000000 -0.518619 19 8 0 -1.647204 -0.000001 1.585227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390031 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431481 1.394679 0.000000 6 C 1.390031 2.440599 2.825427 2.431481 1.404115 7 H 3.432631 2.158435 1.088182 2.166651 3.416165 8 H 3.880066 3.393833 2.158819 1.089504 2.156433 9 H 3.393833 3.880066 3.417079 2.156433 1.089504 10 H 2.158435 3.432631 3.913588 3.416165 2.166651 11 C 1.493952 2.448241 3.745760 4.273073 3.817785 12 H 2.171705 3.050758 4.337130 4.872992 4.387573 13 H 2.173830 3.341160 4.524883 4.825189 4.120516 14 C 2.448241 1.493952 2.562831 3.817785 4.273073 15 H 3.050758 2.171705 3.115113 4.387573 4.872992 16 H 3.341160 2.173830 2.775598 4.120516 4.825189 17 S 2.545538 2.545538 3.848461 4.799794 4.799794 18 O 3.749794 3.749794 5.072235 6.110176 6.110176 19 O 3.128618 3.128618 4.163417 4.968701 4.968701 6 7 8 9 10 6 C 0.000000 7 H 3.913588 0.000000 8 H 3.417079 2.486900 0.000000 9 H 2.158819 4.313314 2.483141 0.000000 10 H 1.088182 5.001733 4.313314 2.486900 0.000000 11 C 2.562831 4.604426 5.360680 4.709387 2.826655 12 H 3.115113 5.160024 5.952866 5.237660 3.241069 13 H 2.775598 5.448429 5.891637 4.846427 2.660468 14 C 3.745760 2.826655 4.709387 5.360680 4.604426 15 H 4.337130 3.241069 5.237660 5.952866 5.160024 16 H 4.524883 2.660468 4.846427 5.891637 5.448429 17 S 3.848461 4.372126 5.806028 5.806028 4.372126 18 O 5.072235 5.482271 7.117087 7.117087 5.482271 19 O 4.163416 4.650404 5.886457 5.886457 4.650403 11 12 13 14 15 11 C 0.000000 12 H 1.106659 0.000000 13 H 1.105989 1.746868 0.000000 14 C 2.641236 3.120543 3.627852 0.000000 15 H 3.120543 3.223147 4.197597 1.106659 0.000000 16 H 3.627852 4.197597 4.519891 1.105989 1.746868 17 S 1.786496 2.442308 2.446586 1.786496 2.442308 18 O 2.668797 2.811356 3.228784 2.668797 2.811356 19 O 2.639328 3.572872 2.847078 2.639328 3.572872 16 17 18 19 16 H 0.000000 17 S 2.446586 0.000000 18 O 3.228784 1.444048 0.000000 19 O 2.847078 1.445192 2.488394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783059 0.7128274 0.6359052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579476870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944441919132E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195868 0.000002243 0.000975580 2 6 0.000195867 -0.000002244 0.000975583 3 6 0.000425890 -0.000039803 -0.000145149 4 6 0.000706103 0.000011844 -0.001435825 5 6 0.000706103 -0.000011843 -0.001435823 6 6 0.000425891 0.000039802 -0.000145151 7 1 0.000035271 -0.000003368 -0.000013464 8 1 0.000066698 -0.000004224 -0.000211905 9 1 0.000066697 0.000004224 -0.000211905 10 1 0.000035271 0.000003368 -0.000013465 11 6 0.000210618 -0.000140908 0.001468686 12 1 0.000037008 -0.000094440 0.000154901 13 1 0.000027002 0.000040892 0.000189493 14 6 0.000210618 0.000140907 0.001468686 15 1 0.000037009 0.000094440 0.000154901 16 1 0.000027001 -0.000040892 0.000189493 17 16 -0.001000292 0.000000001 0.000214185 18 8 0.000778914 0.000000000 -0.002306627 19 8 -0.003187537 0.000000001 0.000127804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187537 RMS 0.000717558 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722775 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23290 # 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 0.703065 -0.712077 -0.347752 2 6 0 0.703065 0.712078 -0.347752 3 6 0 1.881983 1.412573 -0.119968 4 6 0 3.062563 0.697349 0.137180 5 6 0 3.062563 -0.697349 0.137179 6 6 0 1.881983 -1.412574 -0.119969 7 1 0 1.888741 2.500736 -0.115910 8 1 0 3.982707 1.241611 0.347244 9 1 0 3.982707 -1.241611 0.347243 10 1 0 1.888741 -2.500737 -0.115911 11 6 0 -0.655801 -1.321592 -0.463909 12 1 0 -0.895956 -1.619967 -1.502312 13 1 0 -0.752662 -2.257335 0.117902 14 6 0 -0.655801 1.321592 -0.463908 15 1 0 -0.895956 1.619968 -1.502310 16 1 0 -0.752662 2.257335 0.117904 17 16 0 -1.693908 0.000000 0.141243 18 8 0 -2.972051 0.000000 -0.531082 19 8 0 -1.664263 -0.000001 1.586114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390118 0.000000 4 C 2.790855 2.408859 1.404080 0.000000 5 C 2.408859 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825147 2.431392 1.404080 7 H 3.432455 2.158443 1.088192 2.166592 3.416089 8 H 3.880202 3.394035 2.158832 1.089501 2.156469 9 H 3.394035 3.880202 3.417019 2.156469 1.089501 10 H 2.158443 3.432455 3.913318 3.416089 2.166592 11 C 1.493827 2.448637 3.746238 4.273600 3.818012 12 H 2.171207 3.054228 4.338677 4.871114 4.382810 13 H 2.173430 3.339669 4.523954 4.825605 4.121877 14 C 2.448637 1.493827 2.562600 3.818012 4.273600 15 H 3.054228 2.171207 3.109795 4.382810 4.871114 16 H 3.339668 2.173430 2.776969 4.121877 4.825605 17 S 2.547872 2.547872 3.853647 4.807320 4.807320 18 O 3.747952 3.747952 5.072083 6.111418 6.111418 19 O 3.138652 3.138652 4.181141 4.992854 4.992854 6 7 8 9 10 6 C 0.000000 7 H 3.913318 0.000000 8 H 3.417019 2.486886 0.000000 9 H 2.158832 4.313278 2.483222 0.000000 10 H 1.088192 5.001473 4.313278 2.486886 0.000000 11 C 2.562600 4.604996 5.361318 4.709577 2.825982 12 H 3.109796 5.163026 5.950700 5.231190 3.233017 13 H 2.776969 5.447102 5.892278 4.848506 2.662878 14 C 3.746238 2.825982 4.709577 5.361318 4.604996 15 H 4.338677 3.233016 5.231190 5.950700 5.163027 16 H 4.523954 2.662878 4.848506 5.892277 5.447102 17 S 3.853647 4.376664 5.814464 5.814464 4.376663 18 O 5.072083 5.482093 7.119109 7.119109 5.482093 19 O 4.181141 4.666306 5.913093 5.913093 4.666305 11 12 13 14 15 11 C 0.000000 12 H 1.106789 0.000000 13 H 1.106120 1.746958 0.000000 14 C 2.643184 3.128694 3.627203 0.000000 15 H 3.128694 3.239935 4.204652 1.106789 0.000000 16 H 3.627203 4.204652 4.514670 1.106120 1.746958 17 S 1.786191 2.441780 2.445823 1.786191 2.441780 18 O 2.667608 2.806733 3.231475 2.667608 2.806733 19 O 2.639355 3.571129 2.842925 2.639355 3.571129 16 17 18 19 16 H 0.000000 17 S 2.445823 0.000000 18 O 3.231475 1.444185 0.000000 19 O 2.842925 1.445176 2.488539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809130 0.7111599 0.6342806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648576897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948070326663E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-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 0.000190072 0.000001840 0.000938978 2 6 0.000190073 -0.000001841 0.000938975 3 6 0.000404803 -0.000038968 -0.000145005 4 6 0.000663727 0.000011822 -0.001388370 5 6 0.000663729 -0.000011821 -0.001388374 6 6 0.000404803 0.000038968 -0.000145005 7 1 0.000033496 -0.000003300 -0.000013486 8 1 0.000061803 -0.000004177 -0.000204496 9 1 0.000061803 0.000004177 -0.000204497 10 1 0.000033496 0.000003300 -0.000013486 11 6 0.000203514 -0.000136768 0.001432700 12 1 0.000035330 -0.000092135 0.000152734 13 1 0.000026488 0.000041444 0.000184787 14 6 0.000203514 0.000136767 0.001432699 15 1 0.000035330 0.000092135 0.000152734 16 1 0.000026489 -0.000041444 0.000184787 17 16 -0.000948135 0.000000000 0.000211110 18 8 0.000794504 0.000000000 -0.002224172 19 8 -0.003084841 0.000000002 0.000097389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084841 RMS 0.000693973 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916279 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47721 # 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 0.704326 -0.711990 -0.340863 2 6 0 0.704326 0.711990 -0.340863 3 6 0 1.884895 1.412435 -0.121067 4 6 0 3.067469 0.697359 0.126962 5 6 0 3.067469 -0.697359 0.126961 6 6 0 1.884895 -1.412435 -0.121068 7 1 0 1.891637 2.500607 -0.117118 8 1 0 3.989258 1.241651 0.329591 9 1 0 3.989258 -1.241651 0.329590 10 1 0 1.891637 -2.500607 -0.117119 11 6 0 -0.654240 -1.322566 -0.453294 12 1 0 -0.893085 -1.628453 -1.489950 13 1 0 -0.750362 -2.254621 0.134775 14 6 0 -0.654240 1.322566 -0.453293 15 1 0 -0.893085 1.628454 -1.489949 16 1 0 -0.750362 2.254621 0.134776 17 16 0 -1.696409 0.000000 0.141784 18 8 0 -2.967799 0.000000 -0.543507 19 8 0 -1.681322 0.000000 1.586868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 H 3.432281 2.158453 1.088201 2.166532 3.416013 8 H 3.880335 3.394234 2.158843 1.089498 2.156505 9 H 3.394234 3.880335 3.416959 2.156505 1.089498 10 H 2.158453 3.432281 3.913050 3.416013 2.166532 11 C 1.493702 2.449033 3.746707 4.274098 3.818207 12 H 2.170720 3.057744 4.340277 4.869270 4.378050 13 H 2.173029 3.338133 4.522978 4.825980 4.123222 14 C 2.449033 1.493702 2.562354 3.818207 4.274098 15 H 3.057744 2.170720 3.104460 4.378050 4.869270 16 H 3.338133 2.173029 2.778365 4.123222 4.825980 17 S 2.550178 2.550178 3.858731 4.814672 4.814672 18 O 3.745998 3.745998 5.071693 6.112308 6.112308 19 O 3.148713 3.148713 4.198800 5.016837 5.016837 6 7 8 9 10 6 C 0.000000 7 H 3.913050 0.000000 8 H 3.416959 2.486873 0.000000 9 H 2.158843 4.313243 2.483302 0.000000 10 H 1.088201 5.001215 4.313243 2.486873 0.000000 11 C 2.562354 4.605557 5.361921 4.709727 2.825294 12 H 3.104460 5.166089 5.948571 5.224712 3.224902 13 H 2.778365 5.445714 5.892866 4.850573 2.665355 14 C 3.746706 2.825294 4.709727 5.361921 4.605557 15 H 4.340277 3.224902 5.224712 5.948571 5.166090 16 H 4.522978 2.665355 4.850573 5.892866 5.445714 17 S 3.858730 4.381112 5.822695 5.822695 4.381112 18 O 5.071693 5.481694 7.120719 7.120719 5.481694 19 O 4.198800 4.682162 5.939522 5.939522 4.682162 11 12 13 14 15 11 C 0.000000 12 H 1.106919 0.000000 13 H 1.106251 1.747050 0.000000 14 C 2.645132 3.136912 3.626476 0.000000 15 H 3.136912 3.256907 4.211694 1.106919 0.000000 16 H 3.626476 4.211694 4.509241 1.106251 1.747050 17 S 1.785893 2.441258 2.445070 1.785893 2.441258 18 O 2.666435 2.802152 3.234256 2.666435 2.802152 19 O 2.639382 3.569311 2.838763 2.639382 3.569311 16 17 18 19 16 H 0.000000 17 S 2.445070 0.000000 18 O 3.234256 1.444318 0.000000 19 O 2.838763 1.445163 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834256 0.7095325 0.6326963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738268282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951580974490E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 0.000184191 0.000001447 0.000903426 2 6 0.000184190 -0.000001448 0.000903430 3 6 0.000384304 -0.000038142 -0.000144357 4 6 0.000623072 0.000011823 -0.001341830 5 6 0.000623072 -0.000011823 -0.001341827 6 6 0.000384305 0.000038142 -0.000144359 7 1 0.000031764 -0.000003234 -0.000013442 8 1 0.000057128 -0.000004133 -0.000197262 9 1 0.000057127 0.000004134 -0.000197261 10 1 0.000031764 0.000003234 -0.000013442 11 6 0.000196442 -0.000132556 0.001396561 12 1 0.000033729 -0.000089767 0.000150510 13 1 0.000025950 0.000041963 0.000180006 14 6 0.000196442 0.000132555 0.001396561 15 1 0.000033729 0.000089767 0.000150510 16 1 0.000025949 -0.000041963 0.000180006 17 16 -0.000897965 0.000000001 0.000207461 18 8 0.000807780 0.000000000 -0.002142788 19 8 -0.002982973 0.000000001 0.000068096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982973 RMS 0.000670786 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124332 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72151 # 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 0.705585 -0.711903 -0.334010 2 6 0 0.705585 0.711903 -0.334010 3 6 0 1.887750 1.412297 -0.122197 4 6 0 3.072235 0.697370 0.116752 5 6 0 3.072235 -0.697371 0.116751 6 6 0 1.887750 -1.412297 -0.122198 7 1 0 1.894474 2.500479 -0.118361 8 1 0 3.995599 1.241690 0.311983 9 1 0 3.995599 -1.241690 0.311982 10 1 0 1.894474 -2.500479 -0.118363 11 6 0 -0.652681 -1.323539 -0.442598 12 1 0 -0.890267 -1.637027 -1.477407 13 1 0 -0.748037 -2.251801 0.151807 14 6 0 -0.652680 1.323539 -0.442597 15 1 0 -0.890266 1.637029 -1.477406 16 1 0 -0.748037 2.251801 0.151808 17 16 0 -1.698851 0.000000 0.142332 18 8 0 -2.963335 0.000000 -0.555890 19 8 0 -1.698375 0.000000 1.587487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409238 1.404001 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 H 3.432108 2.158464 1.088210 2.166472 3.415939 8 H 3.880467 3.394433 2.158853 1.089495 2.156542 9 H 3.394433 3.880467 3.416897 2.156542 1.089495 10 H 2.158464 3.432108 3.912784 3.415939 2.166472 11 C 1.493578 2.449429 3.747165 4.274569 3.818371 12 H 2.170243 3.061303 4.341930 4.867461 4.373295 13 H 2.172630 3.336551 4.521954 4.826315 4.124556 14 C 2.449429 1.493578 2.562094 3.818371 4.274569 15 H 3.061303 2.170243 3.099109 4.373295 4.867461 16 H 3.336551 2.172630 2.779788 4.124556 4.826315 17 S 2.552453 2.552453 3.863711 4.821850 4.821850 18 O 3.743930 3.743930 5.071065 6.112845 6.112845 19 O 3.158794 3.158794 4.216385 5.040646 5.040646 6 7 8 9 10 6 C 0.000000 7 H 3.912784 0.000000 8 H 3.416897 2.486860 0.000000 9 H 2.158853 4.313207 2.483380 0.000000 10 H 1.088210 5.000959 4.313207 2.486860 0.000000 11 C 2.562094 4.606109 5.362490 4.709840 2.824591 12 H 3.099109 5.169212 5.946479 5.218227 3.216727 13 H 2.779788 5.444265 5.893405 4.852635 2.667902 14 C 3.747165 2.824591 4.709840 5.362490 4.606109 15 H 4.341930 3.216727 5.218227 5.946479 5.169212 16 H 4.521954 2.667902 4.852635 5.893405 5.444265 17 S 3.863711 4.385470 5.830723 5.830723 4.385470 18 O 5.071065 5.481071 7.121921 7.121921 5.481071 19 O 4.216385 4.697966 5.965740 5.965740 4.697966 11 12 13 14 15 11 C 0.000000 12 H 1.107047 0.000000 13 H 1.106381 1.747144 0.000000 14 C 2.647078 3.145192 3.625667 0.000000 15 H 3.145192 3.274056 4.218715 1.107047 0.000000 16 H 3.625667 4.218715 4.503601 1.106381 1.747144 17 S 1.785601 2.440742 2.444328 1.785601 2.440742 18 O 2.665279 2.797618 3.237126 2.665279 2.797618 19 O 2.639408 3.567418 2.834594 2.639408 3.567418 16 17 18 19 16 H 0.000000 17 S 2.444328 0.000000 18 O 3.237126 1.444449 0.000000 19 O 2.834594 1.445155 2.488812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858463 0.7079451 0.6311520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848656709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954975804689E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 0.000178236 0.000001092 0.000868864 2 6 0.000178236 -0.000001093 0.000868859 3 6 0.000364431 -0.000037325 -0.000143286 4 6 0.000584064 0.000011864 -0.001296142 5 6 0.000584066 -0.000011864 -0.001296149 6 6 0.000364431 0.000037325 -0.000143286 7 1 0.000030080 -0.000003168 -0.000013348 8 1 0.000052664 -0.000004092 -0.000190192 9 1 0.000052664 0.000004092 -0.000190194 10 1 0.000030080 0.000003168 -0.000013348 11 6 0.000189426 -0.000128302 0.001360309 12 1 0.000032200 -0.000087339 0.000148230 13 1 0.000025388 0.000042445 0.000175160 14 6 0.000189426 0.000128301 0.001360307 15 1 0.000032199 0.000087339 0.000148230 16 1 0.000025389 -0.000042446 0.000175161 17 16 -0.000849718 0.000000000 0.000203375 18 8 0.000818817 0.000000000 -0.002062568 19 8 -0.002882080 0.000000002 0.000040019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882080 RMS 0.000648001 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346016 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96582 # 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 0.706842 -0.711816 -0.327191 2 6 0 0.706842 0.711816 -0.327191 3 6 0 1.890548 1.412161 -0.123355 4 6 0 3.076860 0.697383 0.106550 5 6 0 3.076860 -0.697383 0.106550 6 6 0 1.890548 -1.412161 -0.123356 7 1 0 1.897252 2.500353 -0.119637 8 1 0 4.001733 1.241728 0.294418 9 1 0 4.001732 -1.241728 0.294417 10 1 0 1.897252 -2.500353 -0.119638 11 6 0 -0.651122 -1.324511 -0.431822 12 1 0 -0.887499 -1.645687 -1.464684 13 1 0 -0.745689 -2.248872 0.168994 14 6 0 -0.651122 1.324511 -0.431821 15 1 0 -0.887499 1.645689 -1.464683 16 1 0 -0.745689 2.248872 0.168996 17 16 0 -1.701233 0.000000 0.142887 18 8 0 -2.958658 0.000000 -0.568230 19 8 0 -1.715420 0.000000 1.587967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431124 1.403959 7 H 3.431935 2.158476 1.088219 2.166411 3.415867 8 H 3.880597 3.394629 2.158861 1.089493 2.156579 9 H 3.394629 3.880597 3.416835 2.156579 1.089493 10 H 2.158476 3.431935 3.912521 3.415867 2.166411 11 C 1.493455 2.449824 3.747614 4.275015 3.818506 12 H 2.169777 3.064904 4.343633 4.865686 4.368547 13 H 2.172231 3.334924 4.520882 4.826614 4.125882 14 C 2.449824 1.493455 2.561820 3.818506 4.275015 15 H 3.064904 2.169777 3.093743 4.368547 4.865686 16 H 3.334924 2.172231 2.781241 4.125882 4.826614 17 S 2.554698 2.554698 3.868588 4.828855 4.828855 18 O 3.741747 3.741747 5.070198 6.113031 6.113031 19 O 3.168890 3.168890 4.233890 5.064276 5.064276 6 7 8 9 10 6 C 0.000000 7 H 3.912521 0.000000 8 H 3.416835 2.486848 0.000000 9 H 2.158861 4.313171 2.483456 0.000000 10 H 1.088219 5.000705 4.313171 2.486848 0.000000 11 C 2.561820 4.606653 5.363027 4.709918 2.823876 12 H 3.093743 5.172392 5.944426 5.211738 3.208495 13 H 2.781241 5.442755 5.893898 4.854697 2.670522 14 C 3.747614 2.823876 4.709918 5.363027 4.606653 15 H 4.343633 3.208495 5.211738 5.944426 5.172392 16 H 4.520882 2.670522 4.854697 5.893898 5.442755 17 S 3.868588 4.389735 5.838550 5.838550 4.389735 18 O 5.070198 5.480224 7.122716 7.122716 5.480224 19 O 4.233890 4.713711 5.991744 5.991743 4.713711 11 12 13 14 15 11 C 0.000000 12 H 1.107174 0.000000 13 H 1.106511 1.747240 0.000000 14 C 2.649022 3.153531 3.624774 0.000000 15 H 3.153531 3.291376 4.225709 1.107174 0.000000 16 H 3.624774 4.225709 4.497744 1.106511 1.747240 17 S 1.785316 2.440233 2.443598 1.785316 2.440233 18 O 2.664143 2.793138 3.240086 2.664143 2.793137 19 O 2.639432 3.565447 2.830421 2.639432 3.565447 16 17 18 19 16 H 0.000000 17 S 2.443598 0.000000 18 O 3.240086 1.444577 0.000000 19 O 2.830421 1.445149 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881775 0.7063976 0.6296474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979813444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958256762431E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172319 0.000000617 0.000835238 2 6 0.000172318 -0.000000618 0.000835243 3 6 0.000345014 -0.000036515 -0.000141892 4 6 0.000546748 0.000011788 -0.001251278 5 6 0.000546747 -0.000011788 -0.001251273 6 6 0.000345015 0.000036515 -0.000141894 7 1 0.000028445 -0.000003104 -0.000013213 8 1 0.000048405 -0.000004054 -0.000183285 9 1 0.000048404 0.000004054 -0.000183283 10 1 0.000028445 0.000003104 -0.000013213 11 6 0.000182469 -0.000123993 0.001323987 12 1 0.000030737 -0.000084860 0.000145900 13 1 0.000024811 0.000042893 0.000170257 14 6 0.000182469 0.000123992 0.001323986 15 1 0.000030737 0.000084859 0.000145900 16 1 0.000024810 -0.000042893 0.000170256 17 16 -0.000803335 0.000000001 0.000198938 18 8 0.000827724 0.000000000 -0.001983561 19 8 -0.002782281 0.000000001 0.000013186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782281 RMS 0.000625620 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583016 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21012 # 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 0.708095 -0.711729 -0.320406 2 6 0 0.708096 0.711729 -0.320406 3 6 0 1.893287 1.412026 -0.124541 4 6 0 3.081346 0.697396 0.096357 5 6 0 3.081346 -0.697396 0.096356 6 6 0 1.893287 -1.412026 -0.124541 7 1 0 1.899969 2.500227 -0.120942 8 1 0 4.007660 1.241765 0.276895 9 1 0 4.007659 -1.241766 0.276894 10 1 0 1.899969 -2.500227 -0.120943 11 6 0 -0.649566 -1.325480 -0.420967 12 1 0 -0.884783 -1.654429 -1.451781 13 1 0 -0.743319 -2.245833 0.186333 14 6 0 -0.649566 1.325480 -0.420966 15 1 0 -0.884782 1.654430 -1.451780 16 1 0 -0.743319 2.245833 0.186334 17 16 0 -1.703557 0.000000 0.143447 18 8 0 -2.953769 0.000000 -0.580522 19 8 0 -1.732452 0.000000 1.588306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 H 3.431764 2.158489 1.088228 2.166350 3.415796 8 H 3.880725 3.394824 2.158867 1.089490 2.156617 9 H 3.394824 3.880725 3.416771 2.156617 1.089490 10 H 2.158489 3.431764 3.912260 3.415796 2.166350 11 C 1.493334 2.450219 3.748054 4.275436 3.818614 12 H 2.169321 3.068546 4.345387 4.863948 4.363808 13 H 2.171834 3.333250 4.519763 4.826878 4.127204 14 C 2.450219 1.493334 2.561535 3.818614 4.275436 15 H 3.068546 2.169321 3.088365 4.363808 4.863948 16 H 3.333250 2.171834 2.782727 4.127204 4.826878 17 S 2.556909 2.556909 3.873360 4.835687 4.835687 18 O 3.739448 3.739448 5.069092 6.112867 6.112867 19 O 3.178995 3.178995 4.251311 5.087723 5.087723 6 7 8 9 10 6 C 0.000000 7 H 3.912260 0.000000 8 H 3.416771 2.486837 0.000000 9 H 2.158867 4.313136 2.483531 0.000000 10 H 1.088228 5.000454 4.313136 2.486837 0.000000 11 C 2.561535 4.607187 5.363535 4.709964 2.823149 12 H 3.088365 5.175630 5.942411 5.205247 3.200210 13 H 2.782727 5.441183 5.894348 4.856763 2.673220 14 C 3.748054 2.823149 4.709964 5.363535 4.607187 15 H 4.345387 3.200210 5.205247 5.942411 5.175630 16 H 4.519763 2.673220 4.856763 5.894348 5.441183 17 S 3.873360 4.393909 5.846176 5.846176 4.393908 18 O 5.069092 5.479154 7.123106 7.123106 5.479154 19 O 4.251311 4.729392 6.017529 6.017529 4.729391 11 12 13 14 15 11 C 0.000000 12 H 1.107299 0.000000 13 H 1.106640 1.747337 0.000000 14 C 2.650960 3.161924 3.623793 0.000000 15 H 3.161924 3.308860 4.232668 1.107299 0.000000 16 H 3.623793 4.232668 4.491665 1.106640 1.747337 17 S 1.785037 2.439729 2.442879 1.785037 2.439729 18 O 2.663026 2.788716 3.243135 2.663026 2.788716 19 O 2.639453 3.563398 2.826247 2.639453 3.563398 16 17 18 19 16 H 0.000000 17 S 2.442879 0.000000 18 O 3.243135 1.444702 0.000000 19 O 2.826247 1.445147 2.489062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904212 0.7048898 0.6281821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131803040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961425795189E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166372 0.000000176 0.000802505 2 6 0.000166373 -0.000000177 0.000802499 3 6 0.000326229 -0.000035714 -0.000140194 4 6 0.000510984 0.000011745 -0.001207217 5 6 0.000510986 -0.000011744 -0.001207226 6 6 0.000326229 0.000035714 -0.000140193 7 1 0.000026859 -0.000003039 -0.000013043 8 1 0.000044342 -0.000004016 -0.000176523 9 1 0.000044343 0.000004016 -0.000176525 10 1 0.000026859 0.000003039 -0.000013043 11 6 0.000175585 -0.000119652 0.001287636 12 1 0.000029338 -0.000082331 0.000143522 13 1 0.000024218 0.000043303 0.000165301 14 6 0.000175585 0.000119651 0.001287635 15 1 0.000029337 0.000082332 0.000143522 16 1 0.000024218 -0.000043303 0.000165302 17 16 -0.000758762 -0.000000001 0.000194227 18 8 0.000834579 0.000000000 -0.001905830 19 8 -0.002683675 0.000000002 -0.000012355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683675 RMS 0.000603647 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005835890 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45442 # 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 0.709345 -0.711642 -0.313654 2 6 0 0.709345 0.711642 -0.313654 3 6 0 1.895967 1.411892 -0.125752 4 6 0 3.085692 0.697409 0.086172 5 6 0 3.085692 -0.697410 0.086171 6 6 0 1.895967 -1.411892 -0.125753 7 1 0 1.902624 2.500103 -0.122275 8 1 0 4.013382 1.241801 0.259414 9 1 0 4.013382 -1.241802 0.259413 10 1 0 1.902623 -2.500103 -0.122276 11 6 0 -0.648012 -1.326445 -0.410035 12 1 0 -0.882115 -1.663250 -1.438697 13 1 0 -0.740927 -2.242680 0.203819 14 6 0 -0.648011 1.326445 -0.410034 15 1 0 -0.882115 1.663251 -1.438696 16 1 0 -0.740927 2.242680 0.203820 17 16 0 -1.705821 0.000000 0.144013 18 8 0 -2.948670 0.000000 -0.592765 19 8 0 -1.749467 0.000000 1.588502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 H 3.431595 2.158502 1.088237 2.166288 3.415727 8 H 3.880852 3.395016 2.158873 1.089488 2.156655 9 H 3.395016 3.880852 3.416708 2.156655 1.089488 10 H 2.158502 3.431595 3.912002 3.415727 2.166288 11 C 1.493214 2.450613 3.748484 4.275834 3.818698 12 H 2.168876 3.072227 4.347190 4.862246 4.359079 13 H 2.171438 3.331529 4.518598 4.827109 4.128525 14 C 2.450613 1.493214 2.561238 3.818698 4.275834 15 H 3.072227 2.168876 3.082976 4.359079 4.862246 16 H 3.331529 2.171438 2.784248 4.128525 4.827109 17 S 2.559085 2.559085 3.878026 4.842347 4.842347 18 O 3.737032 3.737032 5.067746 6.112353 6.112354 19 O 3.189105 3.189105 4.268641 5.110983 5.110983 6 7 8 9 10 6 C 0.000000 7 H 3.912002 0.000000 8 H 3.416708 2.486827 0.000000 9 H 2.158873 4.313101 2.483603 0.000000 10 H 1.088237 5.000206 4.313101 2.486827 0.000000 11 C 2.561238 4.607712 5.364013 4.709980 2.822413 12 H 3.082976 5.178923 5.940437 5.198758 3.191873 13 H 2.784248 5.439548 5.894757 4.858838 2.675998 14 C 3.748484 2.822413 4.709980 5.364013 4.607712 15 H 4.347190 3.191873 5.198758 5.940437 5.178923 16 H 4.518597 2.675998 4.858838 5.894757 5.439548 17 S 3.878026 4.397988 5.853603 5.853603 4.397988 18 O 5.067746 5.477858 7.123092 7.123092 5.477858 19 O 4.268641 4.745002 6.043093 6.043093 4.745002 11 12 13 14 15 11 C 0.000000 12 H 1.107424 0.000000 13 H 1.106768 1.747435 0.000000 14 C 2.652890 3.170367 3.622720 0.000000 15 H 3.170367 3.326501 4.239585 1.107424 0.000000 16 H 3.622720 4.239585 4.485360 1.106768 1.747435 17 S 1.784765 2.439233 2.442173 1.784765 2.439233 18 O 2.661931 2.784358 3.246273 2.661931 2.784358 19 O 2.639472 3.561268 2.822076 2.639472 3.561268 16 17 18 19 16 H 0.000000 17 S 2.442173 0.000000 18 O 3.246273 1.444824 0.000000 19 O 2.822076 1.445149 2.489179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925794 0.7034217 0.6267559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304677771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964484851088E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160440 -0.000000279 0.000770614 2 6 0.000160439 0.000000279 0.000770620 3 6 0.000308023 -0.000034922 -0.000138239 4 6 0.000476763 0.000011685 -0.001163966 5 6 0.000476762 -0.000011685 -0.001163959 6 6 0.000308024 0.000034922 -0.000138242 7 1 0.000025325 -0.000002976 -0.000012844 8 1 0.000040472 -0.000003981 -0.000169910 9 1 0.000040472 0.000003981 -0.000169908 10 1 0.000025325 0.000002976 -0.000012845 11 6 0.000168782 -0.000115286 0.001251291 12 1 0.000027998 -0.000079759 0.000141100 13 1 0.000023614 0.000043675 0.000160303 14 6 0.000168782 0.000115285 0.001251291 15 1 0.000027998 0.000079758 0.000141099 16 1 0.000023614 -0.000043674 0.000160302 17 16 -0.000715954 0.000000001 0.000189299 18 8 0.000839463 0.000000000 -0.001829422 19 8 -0.002586342 0.000000000 -0.000036584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586342 RMS 0.000582081 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006105907 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69873 # 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 0.710589 -0.711556 -0.306934 2 6 0 0.710589 0.711556 -0.306934 3 6 0 1.898586 1.411760 -0.126989 4 6 0 3.089900 0.697424 0.075996 5 6 0 3.089900 -0.697424 0.075995 6 6 0 1.898585 -1.411760 -0.126990 7 1 0 1.905216 2.499980 -0.123635 8 1 0 4.018901 1.241837 0.241974 9 1 0 4.018901 -1.241837 0.241974 10 1 0 1.905215 -2.499980 -0.123636 11 6 0 -0.646460 -1.327405 -0.399027 12 1 0 -0.879497 -1.672145 -1.425432 13 1 0 -0.738516 -2.239412 0.221448 14 6 0 -0.646460 1.327406 -0.399026 15 1 0 -0.879496 1.672146 -1.425431 16 1 0 -0.738516 2.239411 0.221449 17 16 0 -1.708026 0.000000 0.144582 18 8 0 -2.943360 0.000000 -0.604955 19 8 0 -1.766462 0.000000 1.588554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823521 2.430862 1.403820 7 H 3.431427 2.158517 1.088245 2.166227 3.415659 8 H 3.880976 3.395207 2.158876 1.089485 2.156693 9 H 3.395207 3.880976 3.416643 2.156693 1.089485 10 H 2.158517 3.431427 3.911748 3.415659 2.166227 11 C 1.493096 2.451005 3.748905 4.276209 3.818758 12 H 2.168442 3.075945 4.349042 4.860581 4.354362 13 H 2.171045 3.329760 4.517385 4.827310 4.129848 14 C 2.451005 1.493096 2.560933 3.818758 4.276209 15 H 3.075945 2.168442 3.077579 4.354362 4.860581 16 H 3.329760 2.171045 2.785806 4.129848 4.827310 17 S 2.561226 2.561226 3.882585 4.848835 4.848835 18 O 3.734498 3.734498 5.066158 6.111491 6.111491 19 O 3.199214 3.199214 4.285876 5.134052 5.134052 6 7 8 9 10 6 C 0.000000 7 H 3.911748 0.000000 8 H 3.416643 2.486818 0.000000 9 H 2.158876 4.313066 2.483674 0.000000 10 H 1.088245 4.999961 4.313066 2.486818 0.000000 11 C 2.560933 4.608229 5.364465 4.709968 2.821670 12 H 3.077579 5.182270 5.938504 5.192274 3.183489 13 H 2.785806 5.437852 5.895128 4.860925 2.678860 14 C 3.748905 2.821670 4.709968 5.364465 4.608229 15 H 4.349042 3.183489 5.192274 5.938504 5.182270 16 H 4.517385 2.678861 4.860925 5.895127 5.437852 17 S 3.882585 4.401972 5.860831 5.860831 4.401972 18 O 5.066158 5.476336 7.122677 7.122677 5.476336 19 O 4.285876 4.760537 6.068432 6.068432 4.760537 11 12 13 14 15 11 C 0.000000 12 H 1.107546 0.000000 13 H 1.106896 1.747535 0.000000 14 C 2.654811 3.178855 3.621553 0.000000 15 H 3.178855 3.344291 4.246453 1.107546 0.000000 16 H 3.621553 4.246453 4.478823 1.106896 1.747535 17 S 1.784499 2.438745 2.441480 1.784499 2.438745 18 O 2.660857 2.780069 3.249499 2.660857 2.780069 19 O 2.639486 3.559057 2.817910 2.639486 3.559057 16 17 18 19 16 H 0.000000 17 S 2.441480 0.000000 18 O 3.249499 1.444942 0.000000 19 O 2.817910 1.445154 2.489291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946539 0.7019930 0.6253686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498482541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967435877333E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154530 -0.000000739 0.000739560 2 6 0.000154531 0.000000738 0.000739554 3 6 0.000290410 -0.000034142 -0.000136065 4 6 0.000444033 0.000011620 -0.001121486 5 6 0.000444035 -0.000011619 -0.001121495 6 6 0.000290409 0.000034142 -0.000136063 7 1 0.000023841 -0.000002914 -0.000012622 8 1 0.000036787 -0.000003946 -0.000163436 9 1 0.000036788 0.000003946 -0.000163438 10 1 0.000023841 0.000002914 -0.000012621 11 6 0.000162067 -0.000110907 0.001214987 12 1 0.000026716 -0.000077146 0.000138635 13 1 0.000023000 0.000044006 0.000155265 14 6 0.000162067 0.000110906 0.001214985 15 1 0.000026715 0.000077147 0.000138635 16 1 0.000023000 -0.000044006 0.000155266 17 16 -0.000674867 -0.000000001 0.000184200 18 8 0.000842449 0.000000000 -0.001754376 19 8 -0.002490352 0.000000002 -0.000059485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490352 RMS 0.000560923 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394120 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94303 # 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 0.711827 -0.711470 -0.300246 2 6 0 0.711827 0.711470 -0.300246 3 6 0 1.901143 1.411630 -0.128250 4 6 0 3.093969 0.697439 0.065829 5 6 0 3.093969 -0.697439 0.065828 6 6 0 1.901142 -1.411630 -0.128251 7 1 0 1.907744 2.499859 -0.125020 8 1 0 4.024219 1.241871 0.224576 9 1 0 4.024219 -1.241872 0.224575 10 1 0 1.907744 -2.499859 -0.125021 11 6 0 -0.644912 -1.328360 -0.387944 12 1 0 -0.876926 -1.681111 -1.411986 13 1 0 -0.736085 -2.236025 0.239215 14 6 0 -0.644912 1.328360 -0.387943 15 1 0 -0.876926 1.681112 -1.411985 16 1 0 -0.736085 2.236025 0.239217 17 16 0 -1.710172 0.000000 0.145156 18 8 0 -2.937841 0.000000 -0.617090 19 8 0 -1.783433 0.000000 1.588459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823261 2.430777 1.403770 7 H 3.431262 2.158531 1.088254 2.166165 3.415592 8 H 3.881098 3.395394 2.158879 1.089483 2.156732 9 H 3.395394 3.881098 3.416579 2.156732 1.089483 10 H 2.158531 3.431262 3.911497 3.415592 2.166165 11 C 1.492979 2.451395 3.749317 4.276564 3.818796 12 H 2.168019 3.079699 4.350942 4.858955 4.349661 13 H 2.170654 3.327942 4.516126 4.827483 4.131177 14 C 2.451395 1.492979 2.560619 3.818796 4.276564 15 H 3.079699 2.168019 3.072175 4.349661 4.858955 16 H 3.327942 2.170654 2.787405 4.131177 4.827483 17 S 2.563329 2.563329 3.887036 4.855151 4.855151 18 O 3.731843 3.731843 5.064328 6.110280 6.110280 19 O 3.209318 3.209318 4.303010 5.156926 5.156926 6 7 8 9 10 6 C 0.000000 7 H 3.911497 0.000000 8 H 3.416579 2.486809 0.000000 9 H 2.158879 4.313031 2.483743 0.000000 10 H 1.088254 4.999719 4.313031 2.486809 0.000000 11 C 2.560619 4.608735 5.364891 4.709930 2.820920 12 H 3.072175 5.185671 5.936614 5.185796 3.175061 13 H 2.787405 5.436092 5.895462 4.863029 2.681810 14 C 3.749317 2.820920 4.709930 5.364891 4.608735 15 H 4.350942 3.175061 5.185796 5.936614 5.185671 16 H 4.516126 2.681810 4.863029 5.895462 5.436092 17 S 3.887036 4.405861 5.867861 5.867861 4.405861 18 O 5.064328 5.474588 7.121862 7.121862 5.474588 19 O 4.303010 4.775992 6.093542 6.093542 4.775992 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.107022 1.747636 0.000000 14 C 2.656720 3.187383 3.620288 0.000000 15 H 3.187383 3.362224 4.253265 1.107667 0.000000 16 H 3.620288 4.253265 4.472050 1.107022 1.747636 17 S 1.784241 2.438263 2.440799 1.784241 2.438263 18 O 2.659806 2.775854 3.252814 2.659806 2.775854 19 O 2.639496 3.556763 2.813753 2.639496 3.556763 16 17 18 19 16 H 0.000000 17 S 2.440799 0.000000 18 O 3.252814 1.445057 0.000000 19 O 2.813753 1.445161 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966468 0.7006037 0.6240199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713255319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970280817996E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 0.000148659 -0.000001204 0.000709299 2 6 0.000148659 0.000001204 0.000709304 3 6 0.000273379 -0.000033371 -0.000133690 4 6 0.000412764 0.000011543 -0.001079803 5 6 0.000412762 -0.000011543 -0.001079795 6 6 0.000273380 0.000033371 -0.000133694 7 1 0.000022410 -0.000002852 -0.000012378 8 1 0.000033283 -0.000003912 -0.000157104 9 1 0.000033283 0.000003912 -0.000157102 10 1 0.000022409 0.000002852 -0.000012379 11 6 0.000155447 -0.000106524 0.001178749 12 1 0.000025488 -0.000074499 0.000136131 13 1 0.000022378 0.000044296 0.000150198 14 6 0.000155447 0.000106524 0.001178750 15 1 0.000025489 0.000074498 0.000136131 16 1 0.000022377 -0.000044296 0.000150196 17 16 -0.000635461 0.000000002 0.000178966 18 8 0.000843610 0.000000000 -0.001680725 19 8 -0.002395764 -0.000000001 -0.000081053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395764 RMS 0.000540172 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006701873 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18734 # 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 0.713058 -0.711385 -0.293589 2 6 0 0.713058 0.711385 -0.293589 3 6 0 1.903637 1.411502 -0.129535 4 6 0 3.097900 0.697454 0.055671 5 6 0 3.097900 -0.697455 0.055671 6 6 0 1.903637 -1.411502 -0.129536 7 1 0 1.910207 2.499740 -0.126428 8 1 0 4.029336 1.241905 0.207219 9 1 0 4.029336 -1.241906 0.207218 10 1 0 1.910207 -2.499740 -0.126430 11 6 0 -0.643368 -1.329307 -0.376788 12 1 0 -0.874402 -1.690145 -1.398360 13 1 0 -0.733637 -2.232519 0.257118 14 6 0 -0.643368 1.329307 -0.376787 15 1 0 -0.874402 1.690146 -1.398359 16 1 0 -0.733636 2.232518 0.257119 17 16 0 -1.712260 0.000000 0.145733 18 8 0 -2.932112 0.000000 -0.629168 19 8 0 -1.800378 0.000000 1.588216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791824 2.410321 1.403720 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823004 2.430692 1.403720 7 H 3.431098 2.158547 1.088262 2.166104 3.415527 8 H 3.881218 3.395580 2.158880 1.089480 2.156770 9 H 3.395580 3.881218 3.416514 2.156770 1.089480 10 H 2.158547 3.431098 3.911249 3.415527 2.166104 11 C 1.492863 2.451782 3.749720 4.276899 3.818814 12 H 2.167607 3.083488 4.352888 4.857368 4.344977 13 H 2.170265 3.326074 4.514820 4.827628 4.132514 14 C 2.451782 1.492863 2.560298 3.818814 4.276899 15 H 3.083488 2.167607 3.066767 4.344977 4.857368 16 H 3.326074 2.170265 2.789047 4.132514 4.827628 17 S 2.565392 2.565392 3.891378 4.861295 4.861295 18 O 3.729067 3.729067 5.062256 6.108722 6.108722 19 O 3.219413 3.219413 4.320039 5.179601 5.179601 6 7 8 9 10 6 C 0.000000 7 H 3.911249 0.000000 8 H 3.416514 2.486801 0.000000 9 H 2.158880 4.312997 2.483811 0.000000 10 H 1.088262 4.999480 4.312997 2.486801 0.000000 11 C 2.560298 4.609233 5.365292 4.709869 2.820166 12 H 3.066767 5.189123 5.934767 5.179329 3.166591 13 H 2.789047 5.434270 5.895763 4.865153 2.684851 14 C 3.749720 2.820166 4.709869 5.365292 4.609233 15 H 4.352888 3.166591 5.179329 5.934767 5.189123 16 H 4.514820 2.684851 4.865153 5.895763 5.434270 17 S 3.891378 4.409653 5.874694 5.874694 4.409653 18 O 5.062256 5.472614 7.120648 7.120648 5.472614 19 O 4.320039 4.791362 6.118419 6.118419 4.791362 11 12 13 14 15 11 C 0.000000 12 H 1.107786 0.000000 13 H 1.107148 1.747739 0.000000 14 C 2.658615 3.195948 3.618921 0.000000 15 H 3.195948 3.380291 4.260014 1.107786 0.000000 16 H 3.618921 4.260014 4.465037 1.107148 1.747739 17 S 1.783989 2.437790 2.440133 1.783989 2.437790 18 O 2.658778 2.771717 3.256215 2.658778 2.771717 19 O 2.639502 3.554386 2.809608 2.639502 3.554386 16 17 18 19 16 H 0.000000 17 S 2.440133 0.000000 18 O 3.256215 1.445168 0.000000 19 O 2.809608 1.445172 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985596 0.6992536 0.6227098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2949033638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973021611936E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 0.000142847 -0.000001694 0.000679832 2 6 0.000142848 0.000001693 0.000679827 3 6 0.000256910 -0.000032608 -0.000131150 4 6 0.000382925 0.000011432 -0.001038880 5 6 0.000382927 -0.000011431 -0.001038888 6 6 0.000256909 0.000032608 -0.000131148 7 1 0.000021027 -0.000002792 -0.000012118 8 1 0.000029959 -0.000003877 -0.000150904 9 1 0.000029960 0.000003877 -0.000150906 10 1 0.000021027 0.000002792 -0.000012117 11 6 0.000148930 -0.000102150 0.001142614 12 1 0.000024317 -0.000071819 0.000133589 13 1 0.000021749 0.000044543 0.000145100 14 6 0.000148930 0.000102148 0.001142612 15 1 0.000024316 0.000071820 0.000133590 16 1 0.000021750 -0.000044544 0.000145101 17 16 -0.000597732 -0.000000002 0.000173619 18 8 0.000843029 0.000000000 -0.001608490 19 8 -0.002302625 0.000000003 -0.000101283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302625 RMS 0.000519828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030305 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43164 # 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 0.714281 -0.711300 -0.286964 2 6 0 0.714281 0.711301 -0.286963 3 6 0 1.906069 1.411376 -0.130843 4 6 0 3.101693 0.697470 0.045524 5 6 0 3.101693 -0.697471 0.045524 6 6 0 1.906068 -1.411376 -0.130843 7 1 0 1.912606 2.499623 -0.127860 8 1 0 4.034255 1.241938 0.189904 9 1 0 4.034254 -1.241938 0.189903 10 1 0 1.912605 -2.499623 -0.127861 11 6 0 -0.641827 -1.330246 -0.365560 12 1 0 -0.871926 -1.699242 -1.384553 13 1 0 -0.731171 -2.228890 0.275150 14 6 0 -0.641827 1.330247 -0.365559 15 1 0 -0.871926 1.699243 -1.384552 16 1 0 -0.731170 2.228889 0.275152 17 16 0 -1.714288 0.000000 0.146313 18 8 0 -2.926174 0.000000 -0.641185 19 8 0 -1.817292 0.000000 1.587824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 H 3.430936 2.158562 1.088271 2.166043 3.415464 8 H 3.881335 3.395762 2.158880 1.089478 2.156808 9 H 3.395762 3.881335 3.416450 2.156808 1.089478 10 H 2.158562 3.430936 3.911005 3.415464 2.166043 11 C 1.492750 2.452167 3.750115 4.277215 3.818813 12 H 2.167207 3.087309 4.354881 4.855821 4.340312 13 H 2.169880 3.324157 4.513468 4.827748 4.133862 14 C 2.452167 1.492750 2.559970 3.818813 4.277215 15 H 3.087309 2.167207 3.061357 4.340312 4.855821 16 H 3.324157 2.169880 2.790733 4.133862 4.827748 17 S 2.567416 2.567416 3.895610 4.867267 4.867267 18 O 3.726169 3.726169 5.059941 6.106817 6.106817 19 O 3.229495 3.229495 4.336959 5.202073 5.202073 6 7 8 9 10 6 C 0.000000 7 H 3.911005 0.000000 8 H 3.416450 2.486793 0.000000 9 H 2.158880 4.312963 2.483876 0.000000 10 H 1.088271 4.999246 4.312963 2.486793 0.000000 11 C 2.559970 4.609721 5.365670 4.709785 2.819409 12 H 3.061357 5.192626 5.932964 5.172876 3.158084 13 H 2.790733 5.432384 5.896032 4.867301 2.687985 14 C 3.750115 2.819409 4.709785 5.365670 4.609721 15 H 4.354881 3.158084 5.172876 5.932964 5.192626 16 H 4.513468 2.687986 4.867301 5.896031 5.432384 17 S 3.895610 4.413348 5.881331 5.881331 4.413348 18 O 5.059941 5.470412 7.119037 7.119037 5.470412 19 O 4.336959 4.806643 6.143060 6.143060 4.806643 11 12 13 14 15 11 C 0.000000 12 H 1.107903 0.000000 13 H 1.107272 1.747842 0.000000 14 C 2.660493 3.204543 3.617450 0.000000 15 H 3.204543 3.398486 4.266691 1.107903 0.000000 16 H 3.617450 4.266691 4.457779 1.107272 1.747842 17 S 1.783744 2.437324 2.439481 1.783744 2.437324 18 O 2.657775 2.767663 3.259703 2.657775 2.767663 19 O 2.639504 3.551924 2.805480 2.639504 3.551924 16 17 18 19 16 H 0.000000 17 S 2.439481 0.000000 18 O 3.259703 1.445276 0.000000 19 O 2.805480 1.445186 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003941 0.6979426 0.6214378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205840648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975660190248E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000137081 -0.000002164 0.000651127 2 6 0.000137080 0.000002164 0.000651133 3 6 0.000241054 -0.000031862 -0.000128443 4 6 0.000354457 0.000011339 -0.000998750 5 6 0.000354455 -0.000011339 -0.000998742 6 6 0.000241054 0.000031862 -0.000128446 7 1 0.000019698 -0.000002733 -0.000011842 8 1 0.000026799 -0.000003845 -0.000144844 9 1 0.000026798 0.000003845 -0.000144842 10 1 0.000019698 0.000002733 -0.000011843 11 6 0.000142514 -0.000097787 0.001106595 12 1 0.000023193 -0.000069114 0.000131012 13 1 0.000021116 0.000044748 0.000139987 14 6 0.000142514 0.000097786 0.001106596 15 1 0.000023194 0.000069112 0.000131011 16 1 0.000021115 -0.000044747 0.000139985 17 16 -0.000561570 0.000000002 0.000168202 18 8 0.000840735 0.000000000 -0.001537710 19 8 -0.002210984 -0.000000001 -0.000120185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210984 RMS 0.000499888 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007381763 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67594 # 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 0.715496 -0.711217 -0.280368 2 6 0 0.715496 0.711217 -0.280368 3 6 0 1.908436 1.411252 -0.132172 4 6 0 3.105348 0.697487 0.035387 5 6 0 3.105348 -0.697487 0.035387 6 6 0 1.908436 -1.411252 -0.132173 7 1 0 1.914938 2.499507 -0.129313 8 1 0 4.038975 1.241970 0.172630 9 1 0 4.038975 -1.241970 0.172630 10 1 0 1.914937 -2.499507 -0.129314 11 6 0 -0.640291 -1.331176 -0.354261 12 1 0 -0.869495 -1.708399 -1.370565 13 1 0 -0.728689 -2.225136 0.293308 14 6 0 -0.640291 1.331177 -0.354261 15 1 0 -0.869495 1.708400 -1.370564 16 1 0 -0.728688 2.225136 0.293310 17 16 0 -1.716257 0.000000 0.146895 18 8 0 -2.920029 0.000000 -0.653140 19 8 0 -1.834172 0.000000 1.587280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391084 0.000000 4 C 2.792049 2.410660 1.403615 0.000000 5 C 2.410660 2.792049 2.430525 1.394974 0.000000 6 C 1.391084 2.439250 2.822504 2.430525 1.403615 7 H 3.430777 2.158578 1.088279 2.165983 3.415403 8 H 3.881451 3.395942 2.158879 1.089476 2.156847 9 H 3.395942 3.881451 3.416385 2.156847 1.089476 10 H 2.158578 3.430777 3.910766 3.415403 2.165983 11 C 1.492638 2.452548 3.750500 4.277512 3.818796 12 H 2.166818 3.091160 4.356919 4.854314 4.335668 13 H 2.169498 3.322189 4.512070 4.827844 4.135223 14 C 2.452548 1.492638 2.559638 3.818796 4.277512 15 H 3.091160 2.166818 3.055947 4.335668 4.854314 16 H 3.322189 2.169498 2.792466 4.135223 4.827844 17 S 2.569398 2.569398 3.899732 4.873068 4.873068 18 O 3.723147 3.723147 5.057381 6.104565 6.104565 19 O 3.239559 3.239560 4.353764 5.224339 5.224339 6 7 8 9 10 6 C 0.000000 7 H 3.910766 0.000000 8 H 3.416385 2.486786 0.000000 9 H 2.158879 4.312929 2.483940 0.000000 10 H 1.088279 4.999015 4.312929 2.486786 0.000000 11 C 2.559638 4.610199 5.366026 4.709682 2.818651 12 H 3.055947 5.196177 5.931207 5.166438 3.149543 13 H 2.792466 5.430435 5.896270 4.869476 2.691217 14 C 3.750500 2.818651 4.709682 5.366026 4.610199 15 H 4.356919 3.149543 5.166438 5.931207 5.196177 16 H 4.512070 2.691217 4.869476 5.896270 5.430435 17 S 3.899732 4.416945 5.887771 5.887771 4.416945 18 O 5.057381 5.467982 7.117030 7.117030 5.467982 19 O 4.353764 4.821831 6.167462 6.167461 4.821831 11 12 13 14 15 11 C 0.000000 12 H 1.108018 0.000000 13 H 1.107395 1.747947 0.000000 14 C 2.662353 3.213165 3.615870 0.000000 15 H 3.213165 3.416800 4.273290 1.108018 0.000000 16 H 3.615870 4.273290 4.450271 1.107395 1.747947 17 S 1.783505 2.436867 2.438843 1.783505 2.436867 18 O 2.656795 2.763696 3.263275 2.656795 2.763696 19 O 2.639501 3.549377 2.801372 2.639501 3.549377 16 17 18 19 16 H 0.000000 17 S 2.438843 0.000000 18 O 3.263275 1.445380 0.000000 19 O 2.801372 1.445203 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021521 0.6966706 0.6202040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483705818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978198473699E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000131383 -0.000002634 0.000623189 2 6 0.000131384 0.000002633 0.000623183 3 6 0.000225779 -0.000031130 -0.000125599 4 6 0.000327332 0.000011242 -0.000959376 5 6 0.000327334 -0.000011241 -0.000959385 6 6 0.000225778 0.000031130 -0.000125597 7 1 0.000018419 -0.000002674 -0.000011555 8 1 0.000023802 -0.000003813 -0.000138914 9 1 0.000023802 0.000003813 -0.000138916 10 1 0.000018419 0.000002674 -0.000011554 11 6 0.000136209 -0.000093450 0.001070727 12 1 0.000022120 -0.000066381 0.000128398 13 1 0.000020477 0.000044906 0.000134854 14 6 0.000136209 0.000093449 0.001070724 15 1 0.000022119 0.000066383 0.000128399 16 1 0.000020478 -0.000044907 0.000134856 17 16 -0.000526972 -0.000000003 0.000162729 18 8 0.000836805 0.000000000 -0.001468397 19 8 -0.002120877 0.000000003 -0.000137764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120877 RMS 0.000480350 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007757507 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92025 # 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 0.716701 -0.711135 -0.273803 2 6 0 0.716701 0.711135 -0.273803 3 6 0 1.910738 1.411130 -0.133524 4 6 0 3.108865 0.697503 0.025261 5 6 0 3.108865 -0.697504 0.025261 6 6 0 1.910738 -1.411130 -0.133524 7 1 0 1.917203 2.499394 -0.130787 8 1 0 4.043499 1.242001 0.155399 9 1 0 4.043499 -1.242001 0.155398 10 1 0 1.917203 -2.499394 -0.130788 11 6 0 -0.638760 -1.332096 -0.342894 12 1 0 -0.867110 -1.717612 -1.356397 13 1 0 -0.726191 -2.221255 0.311587 14 6 0 -0.638760 1.332096 -0.342893 15 1 0 -0.867110 1.717613 -1.356396 16 1 0 -0.726191 2.221255 0.311588 17 16 0 -1.718167 0.000000 0.147479 18 8 0 -2.913676 0.000000 -0.665030 19 8 0 -1.851015 0.000000 1.586584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 H 3.430620 2.158594 1.088287 2.165923 3.415343 8 H 3.881564 3.396118 2.158877 1.089474 2.156885 9 H 3.396118 3.881564 3.416321 2.156885 1.089474 10 H 2.158594 3.430620 3.910531 3.415343 2.165923 11 C 1.492529 2.452925 3.750876 4.277793 3.818762 12 H 2.166440 3.095041 4.359000 4.852849 4.331048 13 H 2.169121 3.320170 4.510626 4.827918 4.136600 14 C 2.452925 1.492529 2.559301 3.818762 4.277793 15 H 3.095041 2.166440 3.050539 4.331048 4.852849 16 H 3.320170 2.169121 2.794248 4.136600 4.827918 17 S 2.571337 2.571337 3.903742 4.878698 4.878698 18 O 3.720001 3.720001 5.054577 6.101968 6.101968 19 O 3.249603 3.249603 4.370451 5.246395 5.246395 6 7 8 9 10 6 C 0.000000 7 H 3.910531 0.000000 8 H 3.416321 2.486780 0.000000 9 H 2.158877 4.312896 2.484002 0.000000 10 H 1.088287 4.998788 4.312896 2.486780 0.000000 11 C 2.559301 4.610667 5.366360 4.709561 2.817893 12 H 3.050539 5.199775 5.929495 5.160020 3.140971 13 H 2.794248 5.428421 5.896480 4.871681 2.694548 14 C 3.750876 2.817893 4.709561 5.366360 4.610667 15 H 4.359000 3.140971 5.160020 5.929495 5.199775 16 H 4.510626 2.694548 4.871681 5.896480 5.428421 17 S 3.903742 4.420443 5.894016 5.894016 4.420443 18 O 5.054577 5.465324 7.114629 7.114629 5.465325 19 O 4.370451 4.836921 6.191620 6.191620 4.836921 11 12 13 14 15 11 C 0.000000 12 H 1.108132 0.000000 13 H 1.107517 1.748052 0.000000 14 C 2.664193 3.221809 3.614180 0.000000 15 H 3.221809 3.435224 4.279802 1.108132 0.000000 16 H 3.614180 4.279802 4.442511 1.107517 1.748052 17 S 1.783274 2.436418 2.438221 1.783274 2.436418 18 O 2.655841 2.759821 3.266932 2.655841 2.759821 19 O 2.639493 3.546744 2.797288 2.639493 3.546744 16 17 18 19 16 H 0.000000 17 S 2.438221 0.000000 18 O 3.266932 1.445480 0.000000 19 O 2.797288 1.445223 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038352 0.6954374 0.6190080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782651308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980638370119E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-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 0.000125764 -0.000003106 0.000595981 2 6 0.000125764 0.000003106 0.000595987 3 6 0.000211079 -0.000030412 -0.000122620 4 6 0.000301523 0.000011135 -0.000920790 5 6 0.000301522 -0.000011135 -0.000920783 6 6 0.000211080 0.000030412 -0.000122624 7 1 0.000017191 -0.000002617 -0.000011255 8 1 0.000020965 -0.000003781 -0.000133120 9 1 0.000020964 0.000003781 -0.000133118 10 1 0.000017191 0.000002617 -0.000011256 11 6 0.000130015 -0.000089145 0.001035021 12 1 0.000021094 -0.000063634 0.000125753 13 1 0.000019836 0.000045019 0.000129716 14 6 0.000130015 0.000089145 0.001035023 15 1 0.000021095 0.000063631 0.000125752 16 1 0.000019835 -0.000045018 0.000129713 17 16 -0.000493905 0.000000004 0.000157216 18 8 0.000831304 0.000000000 -0.001400566 19 8 -0.002032333 -0.000000002 -0.000154030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032333 RMS 0.000461212 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008159525 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16455 # 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 0.717895 -0.711053 -0.267268 2 6 0 0.717895 0.711053 -0.267268 3 6 0 1.912974 1.411011 -0.134896 4 6 0 3.112246 0.697520 0.015146 5 6 0 3.112246 -0.697521 0.015146 6 6 0 1.912974 -1.411011 -0.134896 7 1 0 1.919401 2.499283 -0.132281 8 1 0 4.047827 1.242031 0.138209 9 1 0 4.047827 -1.242031 0.138208 10 1 0 1.919400 -2.499283 -0.132282 11 6 0 -0.637235 -1.333004 -0.331458 12 1 0 -0.864770 -1.726875 -1.342049 13 1 0 -0.723680 -2.217246 0.329981 14 6 0 -0.637234 1.333005 -0.331457 15 1 0 -0.864770 1.726876 -1.342048 16 1 0 -0.723680 2.217246 0.329983 17 16 0 -1.720018 0.000000 0.148065 18 8 0 -2.907116 0.000000 -0.676852 19 8 0 -1.867818 0.000000 1.585733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410986 1.403508 0.000000 5 C 2.410986 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 H 3.430466 2.158611 1.088294 2.165863 3.415284 8 H 3.881674 3.396291 2.158874 1.089472 2.156923 9 H 3.396291 3.881674 3.416257 2.156923 1.089472 10 H 2.158611 3.430466 3.910300 3.415284 2.165863 11 C 1.492421 2.453298 3.751242 4.278057 3.818714 12 H 2.166074 3.098948 4.361125 4.851425 4.326454 13 H 2.168747 3.318100 4.509136 4.827972 4.137996 14 C 2.453298 1.492421 2.558962 3.818714 4.278057 15 H 3.098948 2.166074 3.045135 4.326454 4.851425 16 H 3.318100 2.168747 2.796081 4.137996 4.827972 17 S 2.573232 2.573232 3.907640 4.884156 4.884156 18 O 3.716728 3.716728 5.051528 6.099026 6.099026 19 O 3.259621 3.259621 4.387016 5.268237 5.268237 6 7 8 9 10 6 C 0.000000 7 H 3.910300 0.000000 8 H 3.416257 2.486775 0.000000 9 H 2.158874 4.312864 2.484062 0.000000 10 H 1.088294 4.998566 4.312864 2.486775 0.000000 11 C 2.558962 4.611126 5.366675 4.709423 2.817137 12 H 3.045135 5.203418 5.927831 5.153625 3.132372 13 H 2.796081 5.426344 5.896665 4.873920 2.697982 14 C 3.751242 2.817137 4.709423 5.366675 4.611126 15 H 4.361125 3.132372 5.153625 5.927831 5.203418 16 H 4.509136 2.697982 4.873920 5.896665 5.426344 17 S 3.907640 4.423842 5.900066 5.900066 4.423842 18 O 5.051528 5.462439 7.111835 7.111835 5.462439 19 O 4.387016 4.851909 6.215532 6.215531 4.851909 11 12 13 14 15 11 C 0.000000 12 H 1.108242 0.000000 13 H 1.107637 1.748158 0.000000 14 C 2.666009 3.230469 3.612375 0.000000 15 H 3.230469 3.453751 4.286221 1.108242 0.000000 16 H 3.612375 4.286221 4.434493 1.107637 1.748158 17 S 1.783049 2.435978 2.437615 1.783049 2.435978 18 O 2.654913 2.756041 3.270671 2.654913 2.756041 19 O 2.639481 3.544025 2.793232 2.639481 3.544025 16 17 18 19 16 H 0.000000 17 S 2.437615 0.000000 18 O 3.270671 1.445576 0.000000 19 O 2.793232 1.445245 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054452 0.6942430 0.6178497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102696535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982981771527E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 0.000120228 -0.000003573 0.000569516 2 6 0.000120229 0.000003572 0.000569510 3 6 0.000196955 -0.000029710 -0.000119529 4 6 0.000276987 0.000011026 -0.000882957 5 6 0.000276988 -0.000011025 -0.000882964 6 6 0.000196954 0.000029709 -0.000119527 7 1 0.000016013 -0.000002561 -0.000010947 8 1 0.000018280 -0.000003750 -0.000127453 9 1 0.000018281 0.000003750 -0.000127455 10 1 0.000016013 0.000002561 -0.000010946 11 6 0.000123938 -0.000084883 0.000999506 12 1 0.000020116 -0.000060865 0.000123073 13 1 0.000019191 0.000045082 0.000124567 14 6 0.000123937 0.000084882 0.000999504 15 1 0.000020115 0.000060867 0.000123074 16 1 0.000019192 -0.000045083 0.000124569 17 16 -0.000462329 -0.000000004 0.000151680 18 8 0.000824287 0.000000000 -0.001334226 19 8 -0.001945378 0.000000004 -0.000168996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945378 RMS 0.000442468 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008587119 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40886 # 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 0.719079 -0.710973 -0.260763 2 6 0 0.719079 0.710973 -0.260762 3 6 0 1.915144 1.410894 -0.136288 4 6 0 3.115490 0.697537 0.005043 5 6 0 3.115489 -0.697538 0.005043 6 6 0 1.915144 -1.410894 -0.136289 7 1 0 1.921530 2.499174 -0.133794 8 1 0 4.051961 1.242060 0.121061 9 1 0 4.051961 -1.242060 0.121061 10 1 0 1.921530 -2.499174 -0.133795 11 6 0 -0.635714 -1.333900 -0.319956 12 1 0 -0.862474 -1.736186 -1.327521 13 1 0 -0.721155 -2.213107 0.348487 14 6 0 -0.635714 1.333900 -0.319955 15 1 0 -0.862474 1.736187 -1.327520 16 1 0 -0.721155 2.213107 0.348488 17 16 0 -1.721810 0.000000 0.148653 18 8 0 -2.900351 0.000000 -0.688604 19 8 0 -1.884578 0.000000 1.584728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391385 0.000000 4 C 2.792372 2.411144 1.403453 0.000000 5 C 2.411144 2.792372 2.430286 1.395075 0.000000 6 C 1.391385 2.438931 2.821788 2.430286 1.403453 7 H 3.430314 2.158627 1.088302 2.165804 3.415228 8 H 3.881782 3.396461 2.158871 1.089469 2.156960 9 H 3.396461 3.881782 3.416194 2.156960 1.089469 10 H 2.158627 3.430314 3.910074 3.415228 2.165804 11 C 1.492316 2.453666 3.751600 4.278305 3.818653 12 H 2.165720 3.102881 4.363291 4.850045 4.321888 13 H 2.168378 3.315977 4.507600 4.828006 4.139413 14 C 2.453666 1.492316 2.558620 3.818653 4.278305 15 H 3.102881 2.165720 3.039739 4.321888 4.850045 16 H 3.315977 2.168378 2.797968 4.139413 4.828006 17 S 2.575081 2.575081 3.911425 4.889443 4.889443 18 O 3.713328 3.713328 5.048234 6.095740 6.095740 19 O 3.269610 3.269610 4.403454 5.289862 5.289862 6 7 8 9 10 6 C 0.000000 7 H 3.910074 0.000000 8 H 3.416194 2.486770 0.000000 9 H 2.158871 4.312832 2.484120 0.000000 10 H 1.088302 4.998348 4.312832 2.486770 0.000000 11 C 2.558620 4.611574 5.366970 4.709271 2.816384 12 H 3.039739 5.207105 5.926214 5.147254 3.123750 13 H 2.797968 5.424202 5.896824 4.876196 2.701521 14 C 3.751600 2.816384 4.709271 5.366970 4.611574 15 H 4.363291 3.123750 5.147254 5.926214 5.207105 16 H 4.507600 2.701521 4.876196 5.896824 5.424202 17 S 3.911425 4.427141 5.905921 5.905921 4.427141 18 O 5.048234 5.459324 7.108651 7.108651 5.459324 19 O 4.403454 4.866791 6.239193 6.239193 4.866791 11 12 13 14 15 11 C 0.000000 12 H 1.108351 0.000000 13 H 1.107755 1.748264 0.000000 14 C 2.667800 3.239141 3.610453 0.000000 15 H 3.239141 3.472373 4.292539 1.108351 0.000000 16 H 3.610453 4.292539 4.426213 1.107755 1.748264 17 S 1.782831 2.435547 2.437024 1.782831 2.435547 18 O 2.654010 2.752362 3.274492 2.654010 2.752362 19 O 2.639464 3.541219 2.789209 2.639464 3.541219 16 17 18 19 16 H 0.000000 17 S 2.437024 0.000000 18 O 3.274492 1.445669 0.000000 19 O 2.789209 1.445270 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069838 0.6930872 0.6167290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443883031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985230551501E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 0.000114785 -0.000004027 0.000543763 2 6 0.000114785 0.000004027 0.000543769 3 6 0.000183394 -0.000029022 -0.000116330 4 6 0.000253695 0.000010908 -0.000845906 5 6 0.000253694 -0.000010908 -0.000845900 6 6 0.000183394 0.000029023 -0.000116333 7 1 0.000014888 -0.000002504 -0.000010626 8 1 0.000015746 -0.000003720 -0.000121917 9 1 0.000015746 0.000003720 -0.000121916 10 1 0.000014888 0.000002504 -0.000010627 11 6 0.000118001 -0.000080714 0.000964191 12 1 0.000019181 -0.000058077 0.000120336 13 1 0.000018544 0.000045097 0.000119436 14 6 0.000118001 0.000080713 0.000964192 15 1 0.000019182 0.000058075 0.000120336 16 1 0.000018543 -0.000045096 0.000119433 17 16 -0.000432211 0.000000004 0.000146119 18 8 0.000815794 0.000000000 -0.001269403 19 8 -0.001860050 -0.000000002 -0.000182616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860050 RMS 0.000424117 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009039617 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65316 # 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 0.720250 -0.710895 -0.254286 2 6 0 0.720250 0.710895 -0.254285 3 6 0 1.917246 1.410779 -0.137699 4 6 0 3.118597 0.697555 -0.005048 5 6 0 3.118596 -0.697555 -0.005048 6 6 0 1.917246 -1.410779 -0.137700 7 1 0 1.923591 2.499068 -0.135325 8 1 0 4.055902 1.242088 0.103956 9 1 0 4.055902 -1.242088 0.103955 10 1 0 1.923591 -2.499068 -0.135327 11 6 0 -0.634200 -1.334781 -0.308389 12 1 0 -0.860222 -1.745539 -1.312814 13 1 0 -0.718618 -2.208835 0.367098 14 6 0 -0.634200 1.334781 -0.308389 15 1 0 -0.860222 1.745539 -1.312813 16 1 0 -0.718617 2.208835 0.367099 17 16 0 -1.723543 0.000000 0.149241 18 8 0 -2.893381 0.000000 -0.700284 19 8 0 -1.901291 0.000000 1.583567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821559 2.430208 1.403399 7 H 3.430166 2.158644 1.088309 2.165747 3.415173 8 H 3.881887 3.396627 2.158866 1.089467 2.156997 9 H 3.396627 3.881887 3.416131 2.156997 1.089467 10 H 2.158644 3.430166 3.909853 3.415173 2.165747 11 C 1.492212 2.454028 3.751948 4.278538 3.818580 12 H 2.165378 3.106838 4.365497 4.848706 4.317351 13 H 2.168014 3.313801 4.506019 4.828023 4.140854 14 C 2.454028 1.492212 2.558278 3.818580 4.278538 15 H 3.106838 2.165378 3.034351 4.317351 4.848706 16 H 3.313801 2.168014 2.799909 4.140854 4.828023 17 S 2.576884 2.576884 3.915096 4.894558 4.894558 18 O 3.709800 3.709800 5.044693 6.092110 6.092110 19 O 3.279566 3.279566 4.419760 5.311266 5.311266 6 7 8 9 10 6 C 0.000000 7 H 3.909853 0.000000 8 H 3.416131 2.486766 0.000000 9 H 2.158866 4.312801 2.484176 0.000000 10 H 1.088309 4.998135 4.312801 2.486766 0.000000 11 C 2.558278 4.612011 5.367247 4.709106 2.815637 12 H 3.034351 5.210833 5.924645 5.140911 3.115108 13 H 2.799909 5.421996 5.896961 4.878512 2.705168 14 C 3.751948 2.815637 4.709106 5.367247 4.612011 15 H 4.365497 3.115108 5.140911 5.924645 5.210833 16 H 4.506019 2.705168 4.878512 5.896961 5.421996 17 S 3.915096 4.430339 5.911583 5.911583 4.430339 18 O 5.044693 5.455982 7.105077 7.105077 5.455982 19 O 4.419760 4.881563 6.262602 6.262602 4.881563 11 12 13 14 15 11 C 0.000000 12 H 1.108457 0.000000 13 H 1.107872 1.748370 0.000000 14 C 2.669563 3.247819 3.608410 0.000000 15 H 3.247819 3.491078 4.298747 1.108457 0.000000 16 H 3.608411 4.298747 4.417670 1.107872 1.748370 17 S 1.782620 2.435125 2.436450 1.782620 2.435125 18 O 2.653134 2.748788 3.278392 2.653134 2.748788 19 O 2.639443 3.538326 2.785222 2.639443 3.538326 16 17 18 19 16 H 0.000000 17 S 2.436450 0.000000 18 O 3.278392 1.445757 0.000000 19 O 2.785222 1.445298 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084527 0.6919698 0.6156457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806174525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987386561289E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000109448 -0.000004499 0.000518720 2 6 0.000109448 0.000004498 0.000518715 3 6 0.000170397 -0.000028354 -0.000113034 4 6 0.000231610 0.000010787 -0.000809597 5 6 0.000231611 -0.000010786 -0.000809604 6 6 0.000170397 0.000028354 -0.000113031 7 1 0.000013809 -0.000002451 -0.000010302 8 1 0.000013355 -0.000003689 -0.000116508 9 1 0.000013355 0.000003689 -0.000116509 10 1 0.000013809 0.000002451 -0.000010301 11 6 0.000112153 -0.000076554 0.000929101 12 1 0.000018291 -0.000055289 0.000117592 13 1 0.000017896 0.000045059 0.000114292 14 6 0.000112152 0.000076553 0.000929099 15 1 0.000018290 0.000055291 0.000117593 16 1 0.000017897 -0.000045060 0.000114294 17 16 -0.000403506 -0.000000004 0.000140583 18 8 0.000805920 0.000000001 -0.001206068 19 8 -0.001776334 0.000000004 -0.000195035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776334 RMS 0.000406150 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009533098 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89746 # 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 0.721409 -0.710817 -0.247837 2 6 0 0.721409 0.710817 -0.247837 3 6 0 1.919280 1.410668 -0.139130 4 6 0 3.121567 0.697572 -0.015126 5 6 0 3.121567 -0.697573 -0.015126 6 6 0 1.919280 -1.410668 -0.139131 7 1 0 1.925583 2.498964 -0.136874 8 1 0 4.059651 1.242115 0.086893 9 1 0 4.059651 -1.242115 0.086892 10 1 0 1.925583 -2.498964 -0.136876 11 6 0 -0.632692 -1.335648 -0.296760 12 1 0 -0.858012 -1.754929 -1.297929 13 1 0 -0.716069 -2.204429 0.385809 14 6 0 -0.632692 1.335648 -0.296759 15 1 0 -0.858012 1.754930 -1.297927 16 1 0 -0.716069 2.204429 0.385811 17 16 0 -1.725217 0.000000 0.149830 18 8 0 -2.886207 0.000000 -0.711889 19 8 0 -1.917954 0.000000 1.582249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821335 2.430133 1.403344 7 H 3.430021 2.158660 1.088317 2.165690 3.415120 8 H 3.881990 3.396789 2.158861 1.089466 2.157034 9 H 3.396789 3.881990 3.416069 2.157034 1.089466 10 H 2.158660 3.430021 3.909637 3.415120 2.165690 11 C 1.492111 2.454384 3.752287 4.278757 3.818497 12 H 2.165048 3.110815 4.367742 4.847412 4.312846 13 H 2.167655 3.311573 4.504393 4.828024 4.142320 14 C 2.454384 1.492111 2.557936 3.818497 4.278757 15 H 3.110815 2.165048 3.028974 4.312846 4.847412 16 H 3.311573 2.167655 2.801908 4.142320 4.828024 17 S 2.578639 2.578639 3.918653 4.899503 4.899503 18 O 3.706143 3.706143 5.040907 6.088139 6.088139 19 O 3.289485 3.289485 4.435932 5.332446 5.332446 6 7 8 9 10 6 C 0.000000 7 H 3.909637 0.000000 8 H 3.416069 2.486762 0.000000 9 H 2.158861 4.312770 2.484230 0.000000 10 H 1.088317 4.997928 4.312770 2.486762 0.000000 11 C 2.557936 4.612438 5.367507 4.708930 2.814896 12 H 3.028974 5.214600 5.923125 5.134600 3.106450 13 H 2.801908 5.419726 5.897077 4.880871 2.708925 14 C 3.752287 2.814896 4.708930 5.367507 4.612438 15 H 4.367742 3.106450 5.134600 5.923125 5.214600 16 H 4.504393 2.708925 4.880871 5.897077 5.419726 17 S 3.918653 4.433436 5.917052 5.917052 4.433436 18 O 5.040907 5.452410 7.101115 7.101115 5.452410 19 O 4.435932 4.896221 6.285753 6.285753 4.896221 11 12 13 14 15 11 C 0.000000 12 H 1.108560 0.000000 13 H 1.107986 1.748477 0.000000 14 C 2.671296 3.256497 3.606244 0.000000 15 H 3.256497 3.509859 4.304840 1.108560 0.000000 16 H 3.606244 4.304839 4.408859 1.107986 1.748477 17 S 1.782416 2.434712 2.435893 1.782416 2.434712 18 O 2.652285 2.745322 3.282369 2.652285 2.745322 19 O 2.639418 3.535346 2.781277 2.639418 3.535346 16 17 18 19 16 H 0.000000 17 S 2.435893 0.000000 18 O 3.282369 1.445842 0.000000 19 O 2.781277 1.445328 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098534 0.6908909 0.6145996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189607195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989451620044E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000104215 -0.000004956 0.000494354 2 6 0.000104215 0.000004956 0.000494359 3 6 0.000157952 -0.000027702 -0.000109642 4 6 0.000210698 0.000010663 -0.000774054 5 6 0.000210697 -0.000010663 -0.000774048 6 6 0.000157953 0.000027703 -0.000109645 7 1 0.000012778 -0.000002399 -0.000009969 8 1 0.000011103 -0.000003660 -0.000111227 9 1 0.000011102 0.000003660 -0.000111225 10 1 0.000012778 0.000002399 -0.000009970 11 6 0.000106435 -0.000072464 0.000894243 12 1 0.000017442 -0.000052498 0.000114821 13 1 0.000017249 0.000044973 0.000109161 14 6 0.000106435 0.000072464 0.000894244 15 1 0.000017443 0.000052495 0.000114820 16 1 0.000017248 -0.000044972 0.000109159 17 16 -0.000376175 0.000000004 0.000135064 18 8 0.000794691 0.000000000 -0.001144239 19 8 -0.001694259 -0.000000003 -0.000206205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694259 RMS 0.000388564 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010063521 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14177 # 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 0.722554 -0.710741 -0.241416 2 6 0 0.722554 0.710742 -0.241416 3 6 0 1.921246 1.410559 -0.140578 4 6 0 3.124402 0.697590 -0.025191 5 6 0 3.124402 -0.697590 -0.025192 6 6 0 1.921246 -1.410559 -0.140579 7 1 0 1.927505 2.498862 -0.138440 8 1 0 4.063208 1.242141 0.069872 9 1 0 4.063208 -1.242141 0.069871 10 1 0 1.927505 -2.498863 -0.138442 11 6 0 -0.631191 -1.336498 -0.285069 12 1 0 -0.855845 -1.764352 -1.282866 13 1 0 -0.713510 -2.199889 0.404615 14 6 0 -0.631191 1.336498 -0.285068 15 1 0 -0.855845 1.764353 -1.282865 16 1 0 -0.713510 2.199888 0.404617 17 16 0 -1.726831 0.000000 0.150419 18 8 0 -2.878829 0.000000 -0.723417 19 8 0 -1.934563 0.000000 1.580774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430059 1.403290 7 H 3.429879 2.158677 1.088324 2.165634 3.415069 8 H 3.882090 3.396948 2.158855 1.089464 2.157070 9 H 3.396948 3.882090 3.416008 2.157070 1.089464 10 H 2.158677 3.429879 3.909427 3.415069 2.165634 11 C 1.492013 2.454735 3.752617 4.278963 3.818405 12 H 2.164730 3.114812 4.370025 4.846160 4.308374 13 H 2.167302 3.309291 4.502722 4.828010 4.143815 14 C 2.454735 1.492013 2.557596 3.818405 4.278963 15 H 3.114812 2.164730 3.023611 4.308374 4.846160 16 H 3.309291 2.167302 2.803965 4.143815 4.828010 17 S 2.580345 2.580345 3.922094 4.904277 4.904277 18 O 3.702356 3.702356 5.036874 6.083825 6.083825 19 O 3.299364 3.299364 4.451966 5.353399 5.353399 6 7 8 9 10 6 C 0.000000 7 H 3.909427 0.000000 8 H 3.416008 2.486759 0.000000 9 H 2.158855 4.312741 2.484282 0.000000 10 H 1.088324 4.997725 4.312741 2.486759 0.000000 11 C 2.557596 4.612853 5.367751 4.708744 2.814163 12 H 3.023611 5.218405 5.921654 5.128322 3.097781 13 H 2.803965 5.417392 5.897174 4.883275 2.712795 14 C 3.752617 2.814163 4.708744 5.367751 4.612853 15 H 4.370025 3.097781 5.128322 5.921654 5.218405 16 H 4.502722 2.712795 4.883275 5.897174 5.417392 17 S 3.922094 4.436432 5.922327 5.922327 4.436432 18 O 5.036874 5.448611 7.096767 7.096767 5.448611 19 O 4.451966 4.910762 6.308646 6.308645 4.910762 11 12 13 14 15 11 C 0.000000 12 H 1.108660 0.000000 13 H 1.108099 1.748583 0.000000 14 C 2.672996 3.265172 3.603952 0.000000 15 H 3.265171 3.528706 4.310807 1.108660 0.000000 16 H 3.603952 4.310807 4.399777 1.108099 1.748583 17 S 1.782219 2.434309 2.435353 1.782219 2.434309 18 O 2.651463 2.741968 3.286423 2.651463 2.741968 19 O 2.639389 3.532280 2.777378 2.639389 3.532280 16 17 18 19 16 H 0.000000 17 S 2.435353 0.000000 18 O 3.286423 1.445922 0.000000 19 O 2.777378 1.445360 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111878 0.6898501 0.6135907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594187408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991427536260E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 0.000099097 -0.000005410 0.000470673 2 6 0.000099097 0.000005410 0.000470667 3 6 0.000146053 -0.000027069 -0.000106176 4 6 0.000190925 0.000010533 -0.000739244 5 6 0.000190926 -0.000010532 -0.000739251 6 6 0.000146052 0.000027068 -0.000106173 7 1 0.000011794 -0.000002349 -0.000009632 8 1 0.000008984 -0.000003632 -0.000106066 9 1 0.000008985 0.000003632 -0.000106068 10 1 0.000011794 0.000002349 -0.000009631 11 6 0.000100840 -0.000068450 0.000859635 12 1 0.000016636 -0.000049700 0.000112019 13 1 0.000016601 0.000044832 0.000104040 14 6 0.000100840 0.000068449 0.000859633 15 1 0.000016635 0.000049702 0.000112019 16 1 0.000016601 -0.000044833 0.000104041 17 16 -0.000350197 -0.000000005 0.000129581 18 8 0.000782168 0.000000001 -0.001083910 19 8 -0.001613830 0.000000004 -0.000216157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613830 RMS 0.000371351 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010634538 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38607 # 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 0.723685 -0.710667 -0.235023 2 6 0 0.723686 0.710667 -0.235022 3 6 0 1.923142 1.410453 -0.142044 4 6 0 3.127100 0.697607 -0.035244 5 6 0 3.127100 -0.697608 -0.035244 6 6 0 1.923142 -1.410453 -0.142045 7 1 0 1.929357 2.498764 -0.140022 8 1 0 4.066576 1.242166 0.052892 9 1 0 4.066576 -1.242167 0.052892 10 1 0 1.929357 -2.498764 -0.140023 11 6 0 -0.629697 -1.337331 -0.273318 12 1 0 -0.853719 -1.773804 -1.267626 13 1 0 -0.710943 -2.195211 0.423511 14 6 0 -0.629696 1.337331 -0.273317 15 1 0 -0.853719 1.773805 -1.267625 16 1 0 -0.710942 2.195211 0.423512 17 16 0 -1.728387 0.000000 0.151009 18 8 0 -2.871250 0.000000 -0.734866 19 8 0 -1.951117 0.000000 1.579139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429987 1.403235 7 H 3.429740 2.158693 1.088331 2.165579 3.415019 8 H 3.882187 3.397102 2.158849 1.089462 2.157106 9 H 3.397102 3.882187 3.415948 2.157106 1.089462 10 H 2.158693 3.429740 3.909222 3.415019 2.165579 11 C 1.491917 2.455078 3.752937 4.279156 3.818304 12 H 2.164425 3.118826 4.372343 4.844952 4.303939 13 H 2.166955 3.306955 4.501007 4.827984 4.145340 14 C 2.455078 1.491917 2.557257 3.818304 4.279156 15 H 3.118826 2.164425 3.018264 4.303939 4.844952 16 H 3.306955 2.166955 2.806083 4.145340 4.827984 17 S 2.582000 2.582000 3.925420 4.908880 4.908880 18 O 3.698439 3.698439 5.032595 6.079172 6.079172 19 O 3.309199 3.309199 4.467856 5.374121 5.374121 6 7 8 9 10 6 C 0.000000 7 H 3.909222 0.000000 8 H 3.415948 2.486757 0.000000 9 H 2.158849 4.312712 2.484333 0.000000 10 H 1.088331 4.997528 4.312712 2.486757 0.000000 11 C 2.557257 4.613257 5.367979 4.708550 2.813440 12 H 3.018264 5.222245 5.920232 5.122081 3.089104 13 H 2.806083 5.414993 5.897254 4.885728 2.716780 14 C 3.752937 2.813440 4.708550 5.367979 4.613257 15 H 4.372343 3.089104 5.122081 5.920232 5.222245 16 H 4.501007 2.716780 4.885728 5.897254 5.414993 17 S 3.925420 4.439325 5.927411 5.927411 4.439325 18 O 5.032595 5.444583 7.092035 7.092035 5.444583 19 O 4.467856 4.925182 6.331275 6.331275 4.925182 11 12 13 14 15 11 C 0.000000 12 H 1.108758 0.000000 13 H 1.108210 1.748689 0.000000 14 C 2.674662 3.273836 3.601531 0.000000 15 H 3.273836 3.547609 4.316644 1.108758 0.000000 16 H 3.601531 4.316644 4.390422 1.108210 1.748689 17 S 1.782029 2.433917 2.434831 1.782029 2.433917 18 O 2.650668 2.738730 3.290550 2.650668 2.738731 19 O 2.639356 3.529127 2.773528 2.639356 3.529127 16 17 18 19 16 H 0.000000 17 S 2.434831 0.000000 18 O 3.290550 1.445998 0.000000 19 O 2.773528 1.445394 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124575 0.6888475 0.6126187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019916851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993316078979E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 0.000094108 -0.000005878 0.000447638 2 6 0.000094108 0.000005878 0.000447647 3 6 0.000134672 -0.000026453 -0.000102633 4 6 0.000172268 0.000010381 -0.000705179 5 6 0.000172267 -0.000010381 -0.000705171 6 6 0.000134673 0.000026453 -0.000102637 7 1 0.000010857 -0.000002300 -0.000009288 8 1 0.000006995 -0.000003604 -0.000101033 9 1 0.000006994 0.000003604 -0.000101031 10 1 0.000010857 0.000002300 -0.000009289 11 6 0.000095363 -0.000064506 0.000825286 12 1 0.000015868 -0.000046911 0.000109189 13 1 0.000015954 0.000044641 0.000098939 14 6 0.000095363 0.000064506 0.000825287 15 1 0.000015869 0.000046908 0.000109188 16 1 0.000015953 -0.000044640 0.000098936 17 16 -0.000325538 0.000000005 0.000124137 18 8 0.000768417 0.000000000 -0.001025059 19 8 -0.001535048 -0.000000003 -0.000224927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535048 RMS 0.000354506 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011251732 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63037 # 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 0.724802 -0.710595 -0.228656 2 6 0 0.724802 0.710595 -0.228655 3 6 0 1.924969 1.410350 -0.143527 4 6 0 3.129663 0.697625 -0.045282 5 6 0 3.129663 -0.697625 -0.045283 6 6 0 1.924968 -1.410350 -0.143527 7 1 0 1.931138 2.498668 -0.141618 8 1 0 4.069755 1.242191 0.035955 9 1 0 4.069755 -1.242191 0.035954 10 1 0 1.931138 -2.498668 -0.141620 11 6 0 -0.628210 -1.338145 -0.261508 12 1 0 -0.851634 -1.783279 -1.252212 13 1 0 -0.708367 -2.190396 0.442490 14 6 0 -0.628209 1.338145 -0.261508 15 1 0 -0.851633 1.783280 -1.252210 16 1 0 -0.708367 2.190395 0.442491 17 16 0 -1.729883 0.000000 0.151598 18 8 0 -2.863469 0.000000 -0.746234 19 8 0 -1.967612 0.000000 1.577345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820700 2.429917 1.403182 7 H 3.429605 2.158710 1.088337 2.165526 3.414972 8 H 3.882280 3.397252 2.158842 1.089460 2.157141 9 H 3.397252 3.882280 3.415888 2.157141 1.089460 10 H 2.158710 3.429605 3.909023 3.414972 2.165526 11 C 1.491824 2.455414 3.753247 4.279337 3.818197 12 H 2.164132 3.122855 4.374696 4.843789 4.299540 13 H 2.166615 3.304566 4.499249 4.827946 4.146898 14 C 2.455414 1.491824 2.556922 3.818197 4.279337 15 H 3.122855 2.164132 3.012935 4.299540 4.843789 16 H 3.304566 2.166615 2.808263 4.146898 4.827946 17 S 2.583605 2.583605 3.928629 4.913312 4.913312 18 O 3.694390 3.694390 5.028069 6.074179 6.074179 19 O 3.318987 3.318987 4.483600 5.394610 5.394610 6 7 8 9 10 6 C 0.000000 7 H 3.909023 0.000000 8 H 3.415888 2.486755 0.000000 9 H 2.158842 4.312684 2.484382 0.000000 10 H 1.088337 4.997336 4.312684 2.486755 0.000000 11 C 2.556922 4.613650 5.368192 4.708350 2.812729 12 H 3.012935 5.226118 5.918860 5.115878 3.080424 13 H 2.808263 5.412530 5.897319 4.888232 2.720882 14 C 3.753247 2.812729 4.708350 5.368192 4.613650 15 H 4.374696 3.080424 5.115878 5.918860 5.226118 16 H 4.499249 2.720882 4.888232 5.897319 5.412530 17 S 3.928629 4.442115 5.932302 5.932302 4.442115 18 O 5.028069 5.440327 7.086921 7.086921 5.440327 19 O 4.483600 4.939476 6.353638 6.353638 4.939476 11 12 13 14 15 11 C 0.000000 12 H 1.108853 0.000000 13 H 1.108318 1.748794 0.000000 14 C 2.676291 3.282484 3.598978 0.000000 15 H 3.282484 3.566559 4.322341 1.108853 0.000000 16 H 3.598978 4.322341 4.380791 1.108318 1.748794 17 S 1.781846 2.433534 2.434327 1.781846 2.433534 18 O 2.649901 2.735613 3.294748 2.649901 2.735613 19 O 2.639320 3.525887 2.769734 2.639320 3.525887 16 17 18 19 16 H 0.000000 17 S 2.434327 0.000000 18 O 3.294748 1.446070 0.000000 19 O 2.769734 1.445431 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136642 0.6878829 0.6116835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466801489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995118983894E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 0.000089219 -0.000006287 0.000425256 2 6 0.000089220 0.000006286 0.000425242 3 6 0.000123877 -0.000025860 -0.000099021 4 6 0.000154654 0.000010280 -0.000671830 5 6 0.000154656 -0.000010279 -0.000671842 6 6 0.000123876 0.000025860 -0.000099016 7 1 0.000009964 -0.000002252 -0.000008943 8 1 0.000005131 -0.000003577 -0.000096111 9 1 0.000005131 0.000003577 -0.000096114 10 1 0.000009964 0.000002252 -0.000008940 11 6 0.000090019 -0.000060666 0.000791213 12 1 0.000015138 -0.000044117 0.000106326 13 1 0.000015305 0.000044391 0.000093854 14 6 0.000090020 0.000060664 0.000791209 15 1 0.000015137 0.000044121 0.000106328 16 1 0.000015307 -0.000044393 0.000093859 17 16 -0.000302189 -0.000000006 0.000118719 18 8 0.000753485 0.000000000 -0.000967689 19 8 -0.001457914 0.000000005 -0.000232498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457914 RMS 0.000338022 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011916258 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87468 # 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 0.725903 -0.710524 -0.222314 2 6 0 0.725903 0.710524 -0.222314 3 6 0 1.926724 1.410250 -0.145025 4 6 0 3.132091 0.697642 -0.055308 5 6 0 3.132091 -0.697642 -0.055308 6 6 0 1.926724 -1.410250 -0.145026 7 1 0 1.932848 2.498575 -0.143229 8 1 0 4.072746 1.242214 0.019058 9 1 0 4.072746 -1.242214 0.019057 10 1 0 1.932847 -2.498575 -0.143230 11 6 0 -0.626730 -1.338940 -0.249643 12 1 0 -0.849588 -1.792772 -1.236623 13 1 0 -0.705785 -2.185441 0.461546 14 6 0 -0.626730 1.338940 -0.249642 15 1 0 -0.849588 1.792773 -1.236622 16 1 0 -0.705784 2.185441 0.461548 17 16 0 -1.731320 0.000000 0.152187 18 8 0 -2.855488 0.000000 -0.757518 19 8 0 -1.984044 0.000000 1.575391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820500 2.429849 1.403128 7 H 3.429474 2.158725 1.088344 2.165473 3.414926 8 H 3.882371 3.397398 2.158835 1.089459 2.157175 9 H 3.397398 3.882371 3.415831 2.157175 1.089459 10 H 2.158725 3.429474 3.908830 3.414926 2.165473 11 C 1.491733 2.455741 3.753547 4.279506 3.818084 12 H 2.163852 3.126898 4.377082 4.842669 4.295182 13 H 2.166281 3.302122 4.497447 4.827898 4.148491 14 C 2.455741 1.491733 2.556591 3.818084 4.279506 15 H 3.126898 2.163852 3.007627 4.295182 4.842669 16 H 3.302122 2.166281 2.810508 4.148491 4.827898 17 S 2.585157 2.585157 3.931721 4.917574 4.917574 18 O 3.690210 3.690210 5.023296 6.068847 6.068847 19 O 3.328723 3.328723 4.499193 5.414861 5.414861 6 7 8 9 10 6 C 0.000000 7 H 3.908830 0.000000 8 H 3.415831 2.486754 0.000000 9 H 2.158835 4.312656 2.484428 0.000000 10 H 1.088344 4.997150 4.312656 2.486754 0.000000 11 C 2.556591 4.614031 5.368392 4.708145 2.812030 12 H 3.007627 5.230021 5.917537 5.109718 3.071744 13 H 2.810508 5.410004 5.897370 4.890790 2.725103 14 C 3.753547 2.812030 4.708145 5.368392 4.614031 15 H 4.377082 3.071744 5.109718 5.917538 5.230021 16 H 4.497446 2.725103 4.890790 5.897370 5.410004 17 S 3.931721 4.444803 5.937003 5.937003 4.444803 18 O 5.023296 5.435843 7.081426 7.081426 5.435843 19 O 4.499193 4.953642 6.375733 6.375733 4.953642 11 12 13 14 15 11 C 0.000000 12 H 1.108945 0.000000 13 H 1.108424 1.748898 0.000000 14 C 2.677880 3.291112 3.596290 0.000000 15 H 3.291112 3.585545 4.327891 1.108945 0.000000 16 H 3.596290 4.327891 4.370882 1.108424 1.748898 17 S 1.781669 2.433161 2.433841 1.781669 2.433162 18 O 2.649162 2.732619 3.299014 2.649162 2.732620 19 O 2.639282 3.522562 2.765999 2.639282 3.522562 16 17 18 19 16 H 0.000000 17 S 2.433841 0.000000 18 O 3.299015 1.446138 0.000000 19 O 2.765999 1.445469 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148094 0.6869562 0.6107850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934841650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996837950161E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 0.000084453 -0.000006684 0.000403461 2 6 0.000084453 0.000006684 0.000403472 3 6 0.000113595 -0.000025286 -0.000095344 4 6 0.000138078 0.000010176 -0.000639211 5 6 0.000138076 -0.000010176 -0.000639202 6 6 0.000113596 0.000025286 -0.000095348 7 1 0.000009119 -0.000002206 -0.000008591 8 1 0.000003388 -0.000003550 -0.000091313 9 1 0.000003387 0.000003550 -0.000091311 10 1 0.000009119 0.000002206 -0.000008593 11 6 0.000084798 -0.000056922 0.000757414 12 1 0.000014466 -0.000041336 0.000103439 13 1 0.000014662 0.000044089 0.000088805 14 6 0.000084797 0.000056923 0.000757418 15 1 0.000014468 0.000041333 0.000103438 16 1 0.000014661 -0.000044088 0.000088801 17 16 -0.000280086 0.000000005 0.000113328 18 8 0.000737399 0.000000000 -0.000911797 19 8 -0.001382427 -0.000000004 -0.000238866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382427 RMS 0.000321888 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012633819 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11898 # 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 0.726987 -0.710456 -0.215998 2 6 0 0.726987 0.710456 -0.215998 3 6 0 1.928408 1.410153 -0.146538 4 6 0 3.134384 0.697659 -0.065319 5 6 0 3.134384 -0.697659 -0.065320 6 6 0 1.928408 -1.410153 -0.146539 7 1 0 1.934486 2.498485 -0.144853 8 1 0 4.075550 1.242236 0.002203 9 1 0 4.075550 -1.242237 0.002202 10 1 0 1.934486 -2.498485 -0.144854 11 6 0 -0.625259 -1.339713 -0.237723 12 1 0 -0.847582 -1.802279 -1.220862 13 1 0 -0.703197 -2.180347 0.480674 14 6 0 -0.625259 1.339714 -0.237722 15 1 0 -0.847581 1.802280 -1.220860 16 1 0 -0.703196 2.180347 0.480675 17 16 0 -1.732698 0.000000 0.152774 18 8 0 -2.847308 0.000000 -0.768716 19 8 0 -2.000410 0.000000 1.573276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 H 3.429346 2.158741 1.088350 2.165423 3.414882 8 H 3.882459 3.397539 2.158828 1.089457 2.157208 9 H 3.397539 3.882459 3.415774 2.157208 1.089457 10 H 2.158741 3.429346 3.908643 3.414882 2.165423 11 C 1.491645 2.456061 3.753838 4.279664 3.817967 12 H 2.163584 3.130951 4.379499 4.841593 4.290864 13 H 2.165955 3.299624 4.495602 4.827842 4.150120 14 C 2.456061 1.491645 2.556265 3.817967 4.279664 15 H 3.130951 2.163584 3.002341 4.290864 4.841593 16 H 3.299624 2.165955 2.812817 4.150120 4.827842 17 S 2.586657 2.586657 3.934695 4.921665 4.921665 18 O 3.685896 3.685896 5.018277 6.063179 6.063179 19 O 3.338405 3.338405 4.514633 5.434872 5.434872 6 7 8 9 10 6 C 0.000000 7 H 3.908643 0.000000 8 H 3.415774 2.486753 0.000000 9 H 2.158828 4.312630 2.484473 0.000000 10 H 1.088350 4.996970 4.312630 2.486753 0.000000 11 C 2.556265 4.614400 5.368578 4.707936 2.811346 12 H 3.002341 5.233953 5.916264 5.103602 3.063069 13 H 2.812817 5.407414 5.897409 4.893404 2.729444 14 C 3.753838 2.811346 4.707937 5.368578 4.614400 15 H 4.379499 3.063069 5.103602 5.916264 5.233953 16 H 4.495602 2.729444 4.893404 5.897409 5.407414 17 S 3.934695 4.447387 5.941512 5.941512 4.447387 18 O 5.018277 5.431131 7.075552 7.075552 5.431131 19 O 4.514633 4.967676 6.397555 6.397555 4.967676 11 12 13 14 15 11 C 0.000000 12 H 1.109033 0.000000 13 H 1.108528 1.749002 0.000000 14 C 2.679427 3.299713 3.593466 0.000000 15 H 3.299713 3.604558 4.333288 1.109033 0.000000 16 H 3.593466 4.333288 4.360694 1.108528 1.749002 17 S 1.781500 2.432800 2.433373 1.781500 2.432800 18 O 2.648451 2.729753 3.303348 2.648451 2.729753 19 O 2.639241 3.519151 2.762328 2.639241 3.519151 16 17 18 19 16 H 0.000000 17 S 2.433373 0.000000 18 O 3.303348 1.446202 0.000000 19 O 2.762328 1.445509 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158948 0.6860673 0.6099231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424039946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998474637627E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 0.000079859 -0.000007153 0.000382310 2 6 0.000079859 0.000007152 0.000382297 3 6 0.000103757 -0.000024732 -0.000091633 4 6 0.000122548 0.000010002 -0.000607259 5 6 0.000122549 -0.000010001 -0.000607270 6 6 0.000103756 0.000024732 -0.000091627 7 1 0.000008317 -0.000002163 -0.000008241 8 1 0.000001758 -0.000003524 -0.000086627 9 1 0.000001759 0.000003524 -0.000086629 10 1 0.000008317 0.000002163 -0.000008239 11 6 0.000079690 -0.000053251 0.000723907 12 1 0.000013810 -0.000038568 0.000100522 13 1 0.000014018 0.000043729 0.000083771 14 6 0.000079691 0.000053249 0.000723905 15 1 0.000013809 0.000038572 0.000100524 16 1 0.000014019 -0.000043731 0.000083776 17 16 -0.000259142 -0.000000006 0.000107990 18 8 0.000720204 0.000000001 -0.000857354 19 8 -0.001308579 0.000000004 -0.000244123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308579 RMS 0.000306097 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013415079 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36328 # 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 0.728055 -0.710389 -0.209706 2 6 0 0.728055 0.710389 -0.209706 3 6 0 1.930021 1.410060 -0.148066 4 6 0 3.136542 0.697676 -0.075316 5 6 0 3.136542 -0.697676 -0.075317 6 6 0 1.930021 -1.410060 -0.148067 7 1 0 1.936052 2.498398 -0.146490 8 1 0 4.078168 1.242258 -0.014612 9 1 0 4.078168 -1.242258 -0.014613 10 1 0 1.936052 -2.498398 -0.146491 11 6 0 -0.623795 -1.340465 -0.225751 12 1 0 -0.845613 -1.811793 -1.204930 13 1 0 -0.700605 -2.175113 0.499868 14 6 0 -0.623795 1.340465 -0.225750 15 1 0 -0.845613 1.811794 -1.204928 16 1 0 -0.700604 2.175112 0.499869 17 16 0 -1.734017 0.000000 0.153361 18 8 0 -2.838931 0.000000 -0.779826 19 8 0 -2.016709 0.000000 1.571000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429719 1.395352 0.000000 6 C 1.392142 2.438201 2.820119 2.429719 1.403024 7 H 3.429223 2.158756 1.088356 2.165373 3.414840 8 H 3.882544 3.397676 2.158820 1.089455 2.157241 9 H 3.397676 3.882544 3.415719 2.157241 1.089455 10 H 2.158756 3.429223 3.908463 3.414840 2.165373 11 C 1.491560 2.456371 3.754118 4.279812 3.817846 12 H 2.163329 3.135013 4.381945 4.840560 4.286588 13 H 2.165636 3.297072 4.493714 4.827779 4.151789 14 C 2.456371 1.491560 2.555945 3.817846 4.279812 15 H 3.135013 2.163329 2.997080 4.286589 4.840560 16 H 3.297072 2.165636 2.815193 4.151789 4.827779 17 S 2.588102 2.588102 3.937550 4.925586 4.925586 18 O 3.681450 3.681450 5.013012 6.057175 6.057175 19 O 3.348028 3.348028 4.529915 5.454641 5.454641 6 7 8 9 10 6 C 0.000000 7 H 3.908463 0.000000 8 H 3.415719 2.486753 0.000000 9 H 2.158820 4.312605 2.484516 0.000000 10 H 1.088356 4.996796 4.312605 2.486753 0.000000 11 C 2.555945 4.614756 5.368752 4.707726 2.810678 12 H 2.997080 5.237910 5.915040 5.097533 3.054403 13 H 2.815194 5.404761 5.897438 4.896077 2.733908 14 C 3.754118 2.810678 4.707726 5.368752 4.614756 15 H 4.381945 3.054403 5.097533 5.915040 5.237911 16 H 4.493714 2.733908 4.896077 5.897438 5.404761 17 S 3.937550 4.449867 5.945832 5.945832 4.449867 18 O 5.013012 5.426193 7.069301 7.069301 5.426193 19 O 4.529915 4.981574 6.419104 6.419104 4.981574 11 12 13 14 15 11 C 0.000000 12 H 1.109119 0.000000 13 H 1.108629 1.749103 0.000000 14 C 2.680931 3.308282 3.590503 0.000000 15 H 3.308282 3.623588 4.338523 1.109119 0.000000 16 H 3.590503 4.338523 4.350225 1.108629 1.749103 17 S 1.781338 2.432450 2.432925 1.781338 2.432450 18 O 2.647767 2.727018 3.307744 2.647767 2.727018 19 O 2.639198 3.515657 2.758726 2.639198 3.515657 16 17 18 19 16 H 0.000000 17 S 2.432925 0.000000 18 O 3.307744 1.446261 0.000000 19 O 2.758726 1.445550 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169220 0.6852160 0.6090976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934385507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003066360 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-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 0.000075358 -0.000007505 0.000361704 2 6 0.000075358 0.000007505 0.000361716 3 6 0.000094526 -0.000024200 -0.000087842 4 6 0.000107941 0.000009922 -0.000576016 5 6 0.000107939 -0.000009922 -0.000576005 6 6 0.000094527 0.000024200 -0.000087847 7 1 0.000007557 -0.000002121 -0.000007883 8 1 0.000000244 -0.000003498 -0.000082061 9 1 0.000000243 0.000003498 -0.000082058 10 1 0.000007557 0.000002121 -0.000007885 11 6 0.000074720 -0.000049718 0.000690680 12 1 0.000013178 -0.000035815 0.000097575 13 1 0.000013379 0.000043314 0.000078783 14 6 0.000074720 0.000049719 0.000690684 15 1 0.000013180 0.000035810 0.000097574 16 1 0.000013377 -0.000043313 0.000078778 17 16 -0.000239418 0.000000006 0.000102735 18 8 0.000701958 0.000000000 -0.000804361 19 8 -0.001236345 -0.000000005 -0.000248267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236345 RMS 0.000290641 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014257836 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60759 # 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 0.729105 -0.710325 -0.203437 2 6 0 0.729105 0.710325 -0.203437 3 6 0 1.931561 1.409970 -0.149607 4 6 0 3.138566 0.697692 -0.085300 5 6 0 3.138566 -0.697693 -0.085300 6 6 0 1.931561 -1.409970 -0.149608 7 1 0 1.937546 2.498314 -0.148138 8 1 0 4.080601 1.242278 -0.031387 9 1 0 4.080601 -1.242279 -0.031388 10 1 0 1.937546 -2.498314 -0.148139 11 6 0 -0.622341 -1.341194 -0.213727 12 1 0 -0.843681 -1.821311 -1.188828 13 1 0 -0.698009 -2.169737 0.519121 14 6 0 -0.622341 1.341194 -0.213726 15 1 0 -0.843681 1.821312 -1.188827 16 1 0 -0.698009 2.169737 0.519122 17 16 0 -1.735278 0.000000 0.153946 18 8 0 -2.830357 0.000000 -0.790846 19 8 0 -2.032935 0.000000 1.568562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 H 3.429103 2.158771 1.088362 2.165326 3.414800 8 H 3.882626 3.397808 2.158812 1.089454 2.157272 9 H 3.397808 3.882626 3.415665 2.157272 1.089454 10 H 2.158771 3.429103 3.908289 3.414800 2.165326 11 C 1.491478 2.456672 3.754387 4.279950 3.817723 12 H 2.163087 3.139082 4.384418 4.839571 4.282358 13 H 2.165325 3.294465 4.491786 4.827710 4.153498 14 C 2.456672 1.491478 2.555632 3.817723 4.279950 15 H 3.139082 2.163087 2.991847 4.282357 4.839571 16 H 3.294465 2.165325 2.817638 4.153498 4.827710 17 S 2.589492 2.589492 3.940287 4.929337 4.929337 18 O 3.676871 3.676871 5.007500 6.050835 6.050835 19 O 3.357590 3.357590 4.545036 5.474163 5.474163 6 7 8 9 10 6 C 0.000000 7 H 3.908289 0.000000 8 H 3.415665 2.486753 0.000000 9 H 2.158812 4.312580 2.484557 0.000000 10 H 1.088362 4.996628 4.312580 2.486753 0.000000 11 C 2.555632 4.615100 5.368914 4.707514 2.810027 12 H 2.991847 5.241891 5.913865 5.091513 3.045750 13 H 2.817638 5.402045 5.897459 4.898811 2.738494 14 C 3.754387 2.810027 4.707514 5.368914 4.615100 15 H 4.384418 3.045750 5.091513 5.913865 5.241891 16 H 4.491785 2.738494 4.898811 5.897459 5.402045 17 S 3.940287 4.452242 5.949962 5.949962 4.452242 18 O 5.007500 5.421028 7.062674 7.062674 5.421028 19 O 4.545036 4.995334 6.440374 6.440374 4.995334 11 12 13 14 15 11 C 0.000000 12 H 1.109201 0.000000 13 H 1.108727 1.749203 0.000000 14 C 2.682388 3.316814 3.587398 0.000000 15 H 3.316814 3.642623 4.343590 1.109201 0.000000 16 H 3.587398 4.343590 4.339474 1.108727 1.749203 17 S 1.781183 2.432110 2.432496 1.781183 2.432110 18 O 2.647112 2.724416 3.312201 2.647112 2.724416 19 O 2.639153 3.512079 2.755197 2.639153 3.512079 16 17 18 19 16 H 0.000000 17 S 2.432496 0.000000 18 O 3.312202 1.446316 0.000000 19 O 2.755197 1.445593 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178925 0.6844022 0.6083084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465881022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150760057 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 0.000071018 -0.000007919 0.000341697 2 6 0.000071018 0.000007919 0.000341693 3 6 0.000085727 -0.000023689 -0.000084040 4 6 0.000094312 0.000009781 -0.000545419 5 6 0.000094314 -0.000009780 -0.000545425 6 6 0.000085726 0.000023689 -0.000084037 7 1 0.000006841 -0.000002080 -0.000007529 8 1 -0.000001168 -0.000003475 -0.000077591 9 1 -0.000001167 0.000003475 -0.000077592 10 1 0.000006841 0.000002080 -0.000007528 11 6 0.000069863 -0.000046275 0.000657752 12 1 0.000012584 -0.000033077 0.000094600 13 1 0.000012740 0.000042840 0.000073819 14 6 0.000069863 0.000046273 0.000657750 15 1 0.000012583 0.000033079 0.000094600 16 1 0.000012740 -0.000042840 0.000073821 17 16 -0.000220768 -0.000000005 0.000097534 18 8 0.000682660 0.000000001 -0.000752803 19 8 -0.001165727 0.000000003 -0.000251302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165727 RMS 0.000275508 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015174909 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85189 # 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 0.730138 -0.710262 -0.197191 2 6 0 0.730138 0.710262 -0.197191 3 6 0 1.933028 1.409883 -0.151161 4 6 0 3.140455 0.697709 -0.095269 5 6 0 3.140455 -0.697709 -0.095269 6 6 0 1.933028 -1.409883 -0.151162 7 1 0 1.938968 2.498234 -0.149797 8 1 0 4.082850 1.242298 -0.048123 9 1 0 4.082850 -1.242298 -0.048124 10 1 0 1.938967 -2.498234 -0.149798 11 6 0 -0.620895 -1.341898 -0.201655 12 1 0 -0.841786 -1.830826 -1.172560 13 1 0 -0.695413 -2.164220 0.538427 14 6 0 -0.620895 1.341898 -0.201654 15 1 0 -0.841786 1.830827 -1.172559 16 1 0 -0.695412 2.164220 0.538428 17 16 0 -1.736479 0.000000 0.154530 18 8 0 -2.821587 0.000000 -0.801774 19 8 0 -2.049088 0.000000 1.565962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 H 3.428988 2.158786 1.088368 2.165280 3.414761 8 H 3.882704 3.397935 2.158804 1.089453 2.157303 9 H 3.397935 3.882704 3.415613 2.157303 1.089453 10 H 2.158786 3.428988 3.908121 3.414761 2.165280 11 C 1.491400 2.456964 3.754647 4.280078 3.817598 12 H 2.162857 3.143155 4.386918 4.838625 4.278172 13 H 2.165022 3.291804 4.489816 4.827638 4.155251 14 C 2.456964 1.491400 2.555327 3.817598 4.280078 15 H 3.143155 2.162857 2.986644 4.278172 4.838625 16 H 3.291804 2.165022 2.820152 4.155251 4.827638 17 S 2.590825 2.590825 3.942905 4.932918 4.932918 18 O 3.672158 3.672158 5.001743 6.044163 6.044163 19 O 3.367087 3.367087 4.559992 5.493436 5.493436 6 7 8 9 10 6 C 0.000000 7 H 3.908121 0.000000 8 H 3.415613 2.486754 0.000000 9 H 2.158804 4.312557 2.484596 0.000000 10 H 1.088368 4.996467 4.312557 2.486754 0.000000 11 C 2.555327 4.615430 5.369064 4.707303 2.809394 12 H 2.986644 5.245893 5.912740 5.085544 3.037114 13 H 2.820152 5.399267 5.897474 4.901609 2.743205 14 C 3.754647 2.809394 4.707303 5.369064 4.615430 15 H 4.386918 3.037114 5.085544 5.912740 5.245893 16 H 4.489816 2.743206 4.901609 5.897474 5.399267 17 S 3.942905 4.454513 5.953902 5.953902 4.454513 18 O 5.001743 5.415637 7.055675 7.055675 5.415637 19 O 4.559992 5.008951 6.461365 6.461365 5.008951 11 12 13 14 15 11 C 0.000000 12 H 1.109279 0.000000 13 H 1.108823 1.749301 0.000000 14 C 2.683796 3.325302 3.584151 0.000000 15 H 3.325302 3.661653 4.348482 1.109279 0.000000 16 H 3.584151 4.348482 4.328440 1.108823 1.749301 17 S 1.781035 2.431783 2.432086 1.781035 2.431783 18 O 2.646485 2.721952 3.316716 2.646485 2.721952 19 O 2.639108 3.508419 2.751747 2.639108 3.508419 16 17 18 19 16 H 0.000000 17 S 2.432086 0.000000 18 O 3.316716 1.446367 0.000000 19 O 2.751747 1.445636 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188079 0.6836259 0.6075555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018521108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290697343 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 0.000066809 -0.000008299 0.000322219 2 6 0.000066809 0.000008298 0.000322223 3 6 0.000077430 -0.000023199 -0.000080196 4 6 0.000081590 0.000009657 -0.000515488 5 6 0.000081590 -0.000009657 -0.000515482 6 6 0.000077431 0.000023199 -0.000080199 7 1 0.000006166 -0.000002041 -0.000007169 8 1 -0.000002475 -0.000003452 -0.000073227 9 1 -0.000002475 0.000003452 -0.000073225 10 1 0.000006166 0.000002041 -0.000007169 11 6 0.000065133 -0.000042957 0.000625113 12 1 0.000012016 -0.000030363 0.000091596 13 1 0.000012106 0.000042308 0.000068900 14 6 0.000065132 0.000042957 0.000625113 15 1 0.000012017 0.000030362 0.000091596 16 1 0.000012105 -0.000042307 0.000068899 17 16 -0.000203219 0.000000005 0.000092409 18 8 0.000662364 -0.000000001 -0.000702660 19 8 -0.001096696 -0.000000003 -0.000253252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096696 RMS 0.000260691 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016174074 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09619 # 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 0.731152 -0.710202 -0.190967 2 6 0 0.731152 0.710202 -0.190967 3 6 0 1.934422 1.409800 -0.152726 4 6 0 3.142211 0.697725 -0.105223 5 6 0 3.142211 -0.697725 -0.105224 6 6 0 1.934422 -1.409800 -0.152727 7 1 0 1.940316 2.498156 -0.151466 8 1 0 4.084915 1.242316 -0.064821 9 1 0 4.084915 -1.242317 -0.064821 10 1 0 1.940316 -2.498156 -0.151468 11 6 0 -0.619458 -1.342577 -0.189536 12 1 0 -0.839926 -1.840334 -1.156127 13 1 0 -0.692815 -2.158561 0.557780 14 6 0 -0.619458 1.342577 -0.189535 15 1 0 -0.839926 1.840335 -1.156126 16 1 0 -0.692815 2.158561 0.557781 17 16 0 -1.737621 0.000000 0.155111 18 8 0 -2.812624 0.000000 -0.812607 19 8 0 -2.065163 0.000000 1.563199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 H 3.428878 2.158800 1.088373 2.165235 3.414725 8 H 3.882779 3.398057 2.158796 1.089451 2.157333 9 H 3.398057 3.882779 3.415563 2.157333 1.089451 10 H 2.158800 3.428878 3.907961 3.414725 2.165235 11 C 1.491324 2.457245 3.754895 4.280198 3.817473 12 H 2.162641 3.147230 4.389441 4.837722 4.274035 13 H 2.164728 3.289089 4.487805 4.827563 4.157047 14 C 2.457245 1.491324 2.555030 3.817473 4.280198 15 H 3.147230 2.162641 2.981473 4.274035 4.837722 16 H 3.289089 2.164728 2.822736 4.157047 4.827564 17 S 2.592102 2.592102 3.945402 4.936330 4.936330 18 O 3.667311 3.667311 4.995741 6.037158 6.037158 19 O 3.376516 3.376516 4.574781 5.512458 5.512458 6 7 8 9 10 6 C 0.000000 7 H 3.907961 0.000000 8 H 3.415563 2.486755 0.000000 9 H 2.158796 4.312534 2.484633 0.000000 10 H 1.088373 4.996313 4.312534 2.486755 0.000000 11 C 2.555030 4.615747 5.369204 4.707094 2.808782 12 H 2.981473 5.249913 5.911662 5.079630 3.028501 13 H 2.822736 5.396427 5.897483 4.904472 2.748042 14 C 3.754895 2.808782 4.707094 5.369204 4.615747 15 H 4.389441 3.028501 5.079630 5.911662 5.249913 16 H 4.487806 2.748042 4.904472 5.897483 5.396427 17 S 3.945402 4.456679 5.957654 5.957654 4.456679 18 O 4.995741 5.410021 7.048304 7.048304 5.410021 19 O 4.574781 5.022422 6.482073 6.482072 5.022422 11 12 13 14 15 11 C 0.000000 12 H 1.109354 0.000000 13 H 1.108915 1.749396 0.000000 14 C 2.685154 3.333741 3.580759 0.000000 15 H 3.333741 3.680669 4.353193 1.109354 0.000000 16 H 3.580759 4.353193 4.317122 1.108915 1.749396 17 S 1.780894 2.431467 2.431696 1.780894 2.431467 18 O 2.645885 2.719627 3.321286 2.645885 2.719627 19 O 2.639063 3.504678 2.748380 2.639063 3.504678 16 17 18 19 16 H 0.000000 17 S 2.431696 0.000000 18 O 3.321286 1.446413 0.000000 19 O 2.748380 1.445681 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196697 0.6828868 0.6068386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592292983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423025648 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000062744 -0.000008669 0.000303268 2 6 0.000062744 0.000008669 0.000303264 3 6 0.000069609 -0.000022732 -0.000076330 4 6 0.000069753 0.000009533 -0.000486171 5 6 0.000069753 -0.000009533 -0.000486177 6 6 0.000069608 0.000022731 -0.000076327 7 1 0.000005531 -0.000002004 -0.000006810 8 1 -0.000003683 -0.000003430 -0.000068960 9 1 -0.000003682 0.000003430 -0.000068961 10 1 0.000005531 0.000002004 -0.000006809 11 6 0.000060520 -0.000039765 0.000592769 12 1 0.000011479 -0.000027669 0.000088563 13 1 0.000011474 0.000041717 0.000064019 14 6 0.000060521 0.000039764 0.000592768 15 1 0.000011478 0.000027671 0.000088563 16 1 0.000011475 -0.000041718 0.000064021 17 16 -0.000186733 -0.000000005 0.000087358 18 8 0.000641109 0.000000001 -0.000653902 19 8 -0.001029231 0.000000004 -0.000254147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029231 RMS 0.000246177 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 = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017268452 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34050 # 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 0.732147 -0.710145 -0.184763 2 6 0 0.732147 0.710145 -0.184763 3 6 0 1.935742 1.409720 -0.154303 4 6 0 3.143833 0.697740 -0.115163 5 6 0 3.143833 -0.697740 -0.115164 6 6 0 1.935742 -1.409720 -0.154304 7 1 0 1.941591 2.498082 -0.153145 8 1 0 4.086798 1.242334 -0.081480 9 1 0 4.086798 -1.242334 -0.081481 10 1 0 1.941591 -2.498082 -0.153146 11 6 0 -0.618031 -1.343230 -0.177372 12 1 0 -0.838101 -1.849829 -1.139531 13 1 0 -0.690219 -2.152761 0.577174 14 6 0 -0.618031 1.343230 -0.177371 15 1 0 -0.838101 1.849830 -1.139530 16 1 0 -0.690219 2.152761 0.577175 17 16 0 -1.738704 0.000000 0.155691 18 8 0 -2.803468 0.000000 -0.823344 19 8 0 -2.081158 0.000000 1.560273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392471 2.437909 2.819441 2.429486 1.402829 7 H 3.428772 2.158814 1.088378 2.165193 3.414690 8 H 3.882851 3.398173 2.158787 1.089450 2.157361 9 H 3.398173 3.882851 3.415514 2.157361 1.089450 10 H 2.158814 3.428772 3.907807 3.414690 2.165193 11 C 1.491251 2.457515 3.755133 4.280309 3.817348 12 H 2.162438 3.151305 4.391986 4.836862 4.269945 13 H 2.164443 3.286320 4.485756 4.827488 4.158891 14 C 2.457515 1.491251 2.554743 3.817348 4.280309 15 H 3.151305 2.162438 2.976336 4.269945 4.836862 16 H 3.286320 2.164443 2.825393 4.158891 4.827488 17 S 2.593321 2.593321 3.947779 4.939572 4.939572 18 O 3.662330 3.662330 4.989493 6.029822 6.029822 19 O 3.385874 3.385874 4.589398 5.531226 5.531226 6 7 8 9 10 6 C 0.000000 7 H 3.907807 0.000000 8 H 3.415514 2.486756 0.000000 9 H 2.158787 4.312513 2.484668 0.000000 10 H 1.088378 4.996165 4.312513 2.486756 0.000000 11 C 2.554743 4.616051 5.369334 4.706888 2.808191 12 H 2.976336 5.253949 5.910633 5.073771 3.019913 13 H 2.825393 5.393527 5.897490 4.907403 2.753005 14 C 3.755133 2.808191 4.706888 5.369334 4.616051 15 H 4.391986 3.019913 5.073771 5.910633 5.253949 16 H 4.485756 2.753005 4.907403 5.897490 5.393527 17 S 3.947779 4.458740 5.961218 5.961218 4.458740 18 O 4.989494 5.404181 7.040563 7.040563 5.404181 19 O 4.589398 5.035745 6.502495 6.502495 5.035745 11 12 13 14 15 11 C 0.000000 12 H 1.109425 0.000000 13 H 1.109005 1.749489 0.000000 14 C 2.686459 3.342126 3.577220 0.000000 15 H 3.342126 3.699659 4.357714 1.109425 0.000000 16 H 3.577220 4.357714 4.305522 1.109005 1.749489 17 S 1.780760 2.431163 2.431326 1.780760 2.431163 18 O 2.645314 2.717446 3.325906 2.645314 2.717446 19 O 2.639018 3.500857 2.745100 2.639018 3.500857 16 17 18 19 16 H 0.000000 17 S 2.431326 0.000000 18 O 3.325906 1.446456 0.000000 19 O 2.745100 1.445727 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204792 0.6821850 0.6061578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187187836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547887122 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000058833 -0.000009050 0.000284804 2 6 0.000058833 0.000009050 0.000284812 3 6 0.000062230 -0.000022287 -0.000072436 4 6 0.000058784 0.000009389 -0.000457471 5 6 0.000058784 -0.000009389 -0.000457464 6 6 0.000062230 0.000022287 -0.000072440 7 1 0.000004936 -0.000001969 -0.000006449 8 1 -0.000004795 -0.000003408 -0.000064793 9 1 -0.000004795 0.000003408 -0.000064791 10 1 0.000004936 0.000001969 -0.000006450 11 6 0.000056023 -0.000036692 0.000560715 12 1 0.000010965 -0.000025007 0.000085503 13 1 0.000010849 0.000041070 0.000059186 14 6 0.000056023 0.000036692 0.000560716 15 1 0.000010967 0.000025004 0.000085501 16 1 0.000010848 -0.000041068 0.000059183 17 16 -0.000171276 0.000000005 0.000082382 18 8 0.000618930 0.000000000 -0.000606497 19 8 -0.000963305 -0.000000003 -0.000254011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963305 RMS 0.000231956 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 46 Maximum DWI gradient std dev = 0.018479557 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58480 # 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 0.733122 -0.710089 -0.178580 2 6 0 0.733122 0.710090 -0.178579 3 6 0 1.936988 1.409644 -0.155889 4 6 0 3.145321 0.697755 -0.125089 5 6 0 3.145321 -0.697755 -0.125089 6 6 0 1.936988 -1.409645 -0.155890 7 1 0 1.942793 2.498012 -0.154831 8 1 0 4.088500 1.242351 -0.098103 9 1 0 4.088500 -1.242351 -0.098103 10 1 0 1.942793 -2.498012 -0.154833 11 6 0 -0.616613 -1.343855 -0.165165 12 1 0 -0.836309 -1.859306 -1.122776 13 1 0 -0.687626 -2.146819 0.596602 14 6 0 -0.616613 1.343855 -0.165164 15 1 0 -0.836309 1.859306 -1.122775 16 1 0 -0.687626 2.146819 0.596603 17 16 0 -1.739728 0.000000 0.156268 18 8 0 -2.794121 0.000000 -0.833983 19 8 0 -2.097070 0.000000 1.557185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437844 2.819289 2.429434 1.402784 7 H 3.428670 2.158827 1.088383 2.165152 3.414657 8 H 3.882919 3.398285 2.158779 1.089449 2.157388 9 H 3.398285 3.882919 3.415468 2.157388 1.089449 10 H 2.158827 3.428670 3.907661 3.414657 2.165152 11 C 1.491182 2.457774 3.755359 4.280412 3.817224 12 H 2.162249 3.155379 4.394552 4.836044 4.265907 13 H 2.164168 3.283497 4.483668 4.827413 4.160782 14 C 2.457774 1.491182 2.554466 3.817224 4.280412 15 H 3.155379 2.162249 2.971236 4.265907 4.836044 16 H 3.283498 2.164168 2.828121 4.160782 4.827414 17 S 2.594482 2.594482 3.950036 4.942644 4.942644 18 O 3.657216 3.657216 4.983002 6.022157 6.022157 19 O 3.395157 3.395157 4.603841 5.549737 5.549737 6 7 8 9 10 6 C 0.000000 7 H 3.907661 0.000000 8 H 3.415468 2.486757 0.000000 9 H 2.158779 4.312492 2.484702 0.000000 10 H 1.088383 4.996024 4.312492 2.486757 0.000000 11 C 2.554466 4.616341 5.369455 4.706685 2.807622 12 H 2.971236 5.257998 5.909651 5.067971 3.011356 13 H 2.828121 5.390566 5.897496 4.910402 2.758095 14 C 3.755359 2.807622 4.706685 5.369455 4.616341 15 H 4.394552 3.011356 5.067971 5.909651 5.257998 16 H 4.483668 2.758095 4.910403 5.897496 5.390566 17 S 3.950036 4.460695 5.964594 5.964594 4.460695 18 O 4.983002 5.398117 7.032455 7.032455 5.398117 19 O 4.603841 5.048916 6.522629 6.522629 5.048916 11 12 13 14 15 11 C 0.000000 12 H 1.109493 0.000000 13 H 1.109091 1.749580 0.000000 14 C 2.687710 3.350451 3.573532 0.000000 15 H 3.350451 3.718612 4.362041 1.109493 0.000000 16 H 3.573533 4.362041 4.293638 1.109091 1.749580 17 S 1.780633 2.430872 2.430976 1.780632 2.430872 18 O 2.644770 2.715409 3.330575 2.644770 2.715409 19 O 2.638975 3.496959 2.741912 2.638975 3.496959 16 17 18 19 16 H 0.000000 17 S 2.430976 0.000000 18 O 3.330575 1.446494 0.000000 19 O 2.741913 1.445774 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212380 0.6815203 0.6055129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803198879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665418385 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 0.000055042 -0.000009366 0.000266830 2 6 0.000055042 0.000009365 0.000266818 3 6 0.000055362 -0.000021866 -0.000068530 4 6 0.000048617 0.000009299 -0.000429344 5 6 0.000048618 -0.000009298 -0.000429354 6 6 0.000055361 0.000021866 -0.000068522 7 1 0.000004380 -0.000001935 -0.000006091 8 1 -0.000005815 -0.000003388 -0.000060715 9 1 -0.000005815 0.000003388 -0.000060717 10 1 0.000004380 0.000001935 -0.000006088 11 6 0.000051650 -0.000033767 0.000528948 12 1 0.000010479 -0.000022363 0.000082407 13 1 0.000010224 0.000040359 0.000054393 14 6 0.000051650 0.000033765 0.000528946 15 1 0.000010477 0.000022369 0.000082410 16 1 0.000010226 -0.000040362 0.000054399 17 16 -0.000156820 -0.000000006 0.000077493 18 8 0.000595836 0.000000000 -0.000560448 19 8 -0.000898893 0.000000005 -0.000252835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898893 RMS 0.000218017 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019806424 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82910 # 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 0.734078 -0.710037 -0.172414 2 6 0 0.734078 0.710037 -0.172414 3 6 0 1.938160 1.409572 -0.157485 4 6 0 3.146677 0.697769 -0.135000 5 6 0 3.146676 -0.697770 -0.135000 6 6 0 1.938160 -1.409573 -0.157486 7 1 0 1.943921 2.497945 -0.156525 8 1 0 4.090020 1.242366 -0.114689 9 1 0 4.090020 -1.242367 -0.114689 10 1 0 1.943921 -2.497945 -0.156527 11 6 0 -0.615205 -1.344452 -0.152917 12 1 0 -0.834550 -1.868759 -1.105863 13 1 0 -0.685036 -2.140736 0.616057 14 6 0 -0.615205 1.344452 -0.152916 15 1 0 -0.834550 1.868760 -1.105861 16 1 0 -0.685036 2.140736 0.616059 17 16 0 -1.740693 0.000000 0.156843 18 8 0 -2.784584 0.000000 -0.844522 19 8 0 -2.112896 0.000000 1.553934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 H 3.428574 2.158839 1.088388 2.165113 3.414626 8 H 3.882984 3.398391 2.158771 1.089448 2.157415 9 H 3.398391 3.882984 3.415423 2.157415 1.089448 10 H 2.158839 3.428574 3.907522 3.414626 2.165113 11 C 1.491116 2.458021 3.755575 4.280507 3.817103 12 H 2.162072 3.159447 4.397135 4.835267 4.261919 13 H 2.163902 3.280621 4.481542 4.827341 4.162723 14 C 2.458021 1.491116 2.554199 3.817103 4.280507 15 H 3.159448 2.162072 2.966174 4.261919 4.835267 16 H 3.280621 2.163902 2.830923 4.162723 4.827341 17 S 2.595583 2.595583 3.952171 4.945547 4.945547 18 O 3.651967 3.651967 4.976266 6.014163 6.014163 19 O 3.404363 3.404363 4.618106 5.567988 5.567988 6 7 8 9 10 6 C 0.000000 7 H 3.907522 0.000000 8 H 3.415423 2.486759 0.000000 9 H 2.158771 4.312473 2.484733 0.000000 10 H 1.088388 4.995889 4.312473 2.486759 0.000000 11 C 2.554199 4.616617 5.369566 4.706488 2.807078 12 H 2.966174 5.262057 5.908716 5.062231 3.002834 13 H 2.830923 5.387546 5.897503 4.913474 2.763313 14 C 3.755575 2.807078 4.706488 5.369566 4.616617 15 H 4.397135 3.002834 5.062231 5.908716 5.262057 16 H 4.481541 2.763313 4.913474 5.897503 5.387546 17 S 3.952171 4.462545 5.967782 5.967782 4.462545 18 O 4.976266 5.391830 7.023982 7.023982 5.391830 19 O 4.618106 5.061933 6.542473 6.542473 5.061933 11 12 13 14 15 11 C 0.000000 12 H 1.109556 0.000000 13 H 1.109174 1.749667 0.000000 14 C 2.688903 3.358711 3.569696 0.000000 15 H 3.358712 3.737519 4.366167 1.109556 0.000000 16 H 3.569696 4.366167 4.281472 1.109174 1.749667 17 S 1.780512 2.430593 2.430646 1.780512 2.430593 18 O 2.644253 2.713521 3.335288 2.644253 2.713521 19 O 2.638933 3.492985 2.738822 2.638933 3.492985 16 17 18 19 16 H 0.000000 17 S 2.430646 0.000000 18 O 3.335288 1.446527 0.000000 19 O 2.738822 1.445821 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219472 0.6808925 0.6049038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440306924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775750276 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000051399 -0.000009679 0.000249283 2 6 0.000051400 0.000009680 0.000249299 3 6 0.000048929 -0.000021463 -0.000064598 4 6 0.000039262 0.000009194 -0.000401790 5 6 0.000039261 -0.000009194 -0.000401783 6 6 0.000048930 0.000021463 -0.000064609 7 1 0.000003860 -0.000001903 -0.000005729 8 1 -0.000006746 -0.000003370 -0.000056729 9 1 -0.000006746 0.000003369 -0.000056728 10 1 0.000003860 0.000001903 -0.000005735 11 6 0.000047389 -0.000030974 0.000497461 12 1 0.000010012 -0.000019764 0.000079286 13 1 0.000009608 0.000039596 0.000049660 14 6 0.000047388 0.000030976 0.000497464 15 1 0.000010015 0.000019755 0.000079283 16 1 0.000009606 -0.000039592 0.000049651 17 16 -0.000143326 0.000000007 0.000072677 18 8 0.000571862 0.000000000 -0.000515701 19 8 -0.000835964 -0.000000005 -0.000250660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835964 RMS 0.000204348 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021279467 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07341 # 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 0.735013 -0.709987 -0.166267 2 6 0 0.735013 0.709987 -0.166266 3 6 0 1.939256 1.409504 -0.159089 4 6 0 3.147899 0.697783 -0.144896 5 6 0 3.147899 -0.697783 -0.144897 6 6 0 1.939256 -1.409504 -0.159090 7 1 0 1.944975 2.497881 -0.158226 8 1 0 4.091361 1.242381 -0.131239 9 1 0 4.091361 -1.242382 -0.131240 10 1 0 1.944975 -2.497881 -0.158228 11 6 0 -0.613808 -1.345019 -0.140631 12 1 0 -0.832823 -1.878184 -1.088795 13 1 0 -0.682452 -2.134512 0.635534 14 6 0 -0.613808 1.345019 -0.140630 15 1 0 -0.832822 1.878184 -1.088794 16 1 0 -0.682452 2.134512 0.635535 17 16 0 -1.741600 0.000000 0.157415 18 8 0 -2.774859 0.000000 -0.854959 19 8 0 -2.128634 0.000000 1.550519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793616 2.413012 1.402699 0.000000 5 C 2.413012 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 H 3.428482 2.158851 1.088392 2.165077 3.414597 8 H 3.883045 3.398491 2.158764 1.089447 2.157440 9 H 3.398491 3.883045 3.415381 2.157440 1.089447 10 H 2.158851 3.428482 3.907390 3.414597 2.165077 11 C 1.491053 2.458256 3.755779 4.280595 3.816984 12 H 2.161909 3.163510 4.399735 4.834532 4.257985 13 H 2.163646 3.277692 4.479378 4.827272 4.164715 14 C 2.458256 1.491053 2.553945 3.816984 4.280595 15 H 3.163510 2.161909 2.961154 4.257984 4.834531 16 H 3.277692 2.163646 2.833799 4.164715 4.827272 17 S 2.596625 2.596625 3.954185 4.948281 4.948281 18 O 3.646585 3.646585 4.969288 6.005843 6.005843 19 O 3.413489 3.413489 4.632191 5.585976 5.585976 6 7 8 9 10 6 C 0.000000 7 H 3.907390 0.000000 8 H 3.415381 2.486761 0.000000 9 H 2.158764 4.312455 2.484763 0.000000 10 H 1.088392 4.995762 4.312455 2.486761 0.000000 11 C 2.553945 4.616878 5.369669 4.706297 2.806558 12 H 2.961154 5.266124 5.907827 5.056554 2.994351 13 H 2.833799 5.384468 5.897511 4.916618 2.768658 14 C 3.755779 2.806558 4.706297 5.369669 4.616878 15 H 4.399735 2.994351 5.056554 5.907827 5.266124 16 H 4.479379 2.768658 4.916618 5.897511 5.384468 17 S 3.954185 4.464288 5.970784 5.970784 4.464288 18 O 4.969288 5.385321 7.015145 7.015145 5.385321 19 O 4.632191 5.074791 6.562024 6.562024 5.074792 11 12 13 14 15 11 C 0.000000 12 H 1.109616 0.000000 13 H 1.109253 1.749750 0.000000 14 C 2.690039 3.366901 3.565709 0.000000 15 H 3.366901 3.756369 4.370086 1.109616 0.000000 16 H 3.565709 4.370086 4.269024 1.109253 1.749750 17 S 1.780399 2.430327 2.430336 1.780399 2.430327 18 O 2.643764 2.711782 3.340042 2.643764 2.711782 19 O 2.638894 3.488937 2.735832 2.638894 3.488937 16 17 18 19 16 H 0.000000 17 S 2.430336 0.000000 18 O 3.340042 1.446557 0.000000 19 O 2.735833 1.445868 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226082 0.6803017 0.6043304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098499945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879007673 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000047910 -0.000009998 0.000232182 2 6 0.000047910 0.000009995 0.000232172 3 6 0.000042918 -0.000021088 -0.000060669 4 6 0.000030693 0.000009081 -0.000374766 5 6 0.000030694 -0.000009079 -0.000374766 6 6 0.000042917 0.000021087 -0.000060654 7 1 0.000003377 -0.000001873 -0.000005378 8 1 -0.000007592 -0.000003350 -0.000052826 9 1 -0.000007592 0.000003350 -0.000052825 10 1 0.000003377 0.000001873 -0.000005371 11 6 0.000043236 -0.000028318 0.000466250 12 1 0.000009572 -0.000017182 0.000076131 13 1 0.000008995 0.000038765 0.000044960 14 6 0.000043237 0.000028315 0.000466249 15 1 0.000009569 0.000017192 0.000076133 16 1 0.000008997 -0.000038769 0.000044970 17 16 -0.000130779 -0.000000008 0.000067939 18 8 0.000547041 0.000000002 -0.000472233 19 8 -0.000774481 0.000000003 -0.000247498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774481 RMS 0.000190937 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022925918 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31771 # 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 0.735927 -0.709940 -0.160136 2 6 0 0.735927 0.709940 -0.160135 3 6 0 1.940277 1.409440 -0.160701 4 6 0 3.148988 0.697796 -0.154779 5 6 0 3.148988 -0.697797 -0.154779 6 6 0 1.940277 -1.409440 -0.160701 7 1 0 1.945955 2.497821 -0.159933 8 1 0 4.092521 1.242395 -0.147756 9 1 0 4.092521 -1.242395 -0.147756 10 1 0 1.945955 -2.497821 -0.159934 11 6 0 -0.612421 -1.345556 -0.128308 12 1 0 -0.831126 -1.887575 -1.071577 13 1 0 -0.679875 -2.128149 0.655025 14 6 0 -0.612421 1.345557 -0.128307 15 1 0 -0.831126 1.887576 -1.071575 16 1 0 -0.679875 2.128148 0.655027 17 16 0 -1.742447 0.000000 0.157984 18 8 0 -2.764948 0.000000 -0.865292 19 8 0 -2.144280 0.000000 1.546941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 H 3.428396 2.158863 1.088397 2.165042 3.414570 8 H 3.883103 3.398586 2.158756 1.089446 2.157463 9 H 3.398586 3.883103 3.415341 2.157463 1.089446 10 H 2.158863 3.428396 3.907265 3.414570 2.165042 11 C 1.490994 2.458479 3.755971 4.280676 3.816870 12 H 2.161759 3.167564 4.402348 4.833836 4.254104 13 H 2.163400 3.274711 4.477180 4.827209 4.166760 14 C 2.458479 1.490994 2.553702 3.816870 4.280676 15 H 3.167564 2.161759 2.956176 4.254104 4.833836 16 H 3.274710 2.163400 2.836750 4.166760 4.827209 17 S 2.597605 2.597606 3.956076 4.950847 4.950847 18 O 3.641069 3.641069 4.962067 5.997198 5.997198 19 O 3.422531 3.422531 4.646092 5.603701 5.603701 6 7 8 9 10 6 C 0.000000 7 H 3.907265 0.000000 8 H 3.415341 2.486763 0.000000 9 H 2.158756 4.312437 2.484791 0.000000 10 H 1.088397 4.995643 4.312437 2.486763 0.000000 11 C 2.553702 4.617125 5.369763 4.706113 2.806065 12 H 2.956176 5.270196 5.906984 5.050941 2.985912 13 H 2.836750 5.381332 5.897524 4.919836 2.774130 14 C 3.755971 2.806065 4.706113 5.369763 4.617125 15 H 4.402349 2.985912 5.050941 5.906984 5.270197 16 H 4.477180 2.774131 4.919836 5.897524 5.381332 17 S 3.956076 4.465926 5.973599 5.973599 4.465926 18 O 4.962067 5.378591 7.005946 7.005946 5.378591 19 O 4.646092 5.087490 6.581279 6.581279 5.087489 11 12 13 14 15 11 C 0.000000 12 H 1.109672 0.000000 13 H 1.109329 1.749831 0.000000 14 C 2.691113 3.375015 3.561571 0.000000 15 H 3.375015 3.775150 4.373793 1.109672 0.000000 16 H 3.561571 4.373793 4.256297 1.109329 1.749831 17 S 1.780294 2.430075 2.430047 1.780294 2.430075 18 O 2.643301 2.710196 3.344833 2.643301 2.710196 19 O 2.638858 3.484816 2.732949 2.638858 3.484816 16 17 18 19 16 H 0.000000 17 S 2.430047 0.000000 18 O 3.344834 1.446582 0.000000 19 O 2.732949 1.445916 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232223 0.6797476 0.6037927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777775730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975309263 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 0.000044527 -0.000010232 0.000215468 2 6 0.000044527 0.000010235 0.000215467 3 6 0.000037414 -0.000020734 -0.000056717 4 6 0.000022839 0.000009035 -0.000348248 5 6 0.000022838 -0.000009036 -0.000348256 6 6 0.000037417 0.000020735 -0.000056729 7 1 0.000002931 -0.000001845 -0.000005014 8 1 -0.000008355 -0.000003334 -0.000049002 9 1 -0.000008355 0.000003333 -0.000049005 10 1 0.000002931 0.000001845 -0.000005022 11 6 0.000039195 -0.000025810 0.000435303 12 1 0.000009146 -0.000014655 0.000072948 13 1 0.000008391 0.000037883 0.000040331 14 6 0.000039195 0.000025814 0.000435302 15 1 0.000009149 0.000014644 0.000072947 16 1 0.000008389 -0.000037881 0.000040321 17 16 -0.000119105 0.000000007 0.000063317 18 8 0.000521342 -0.000000005 -0.000430048 19 8 -0.000714415 0.000000001 -0.000243361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714415 RMS 0.000177772 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 = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024776140 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56202 # 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 0.736821 -0.709895 -0.154021 2 6 0 0.736821 0.709895 -0.154020 3 6 0 1.941222 1.409379 -0.162319 4 6 0 3.149946 0.697809 -0.164647 5 6 0 3.149945 -0.697809 -0.164647 6 6 0 1.941222 -1.409379 -0.162320 7 1 0 1.946861 2.497765 -0.161643 8 1 0 4.093503 1.242408 -0.164239 9 1 0 4.093503 -1.242408 -0.164240 10 1 0 1.946860 -2.497765 -0.161646 11 6 0 -0.611045 -1.346063 -0.115950 12 1 0 -0.829459 -1.896927 -1.054209 13 1 0 -0.677307 -2.121646 0.674526 14 6 0 -0.611044 1.346063 -0.115950 15 1 0 -0.829459 1.896927 -1.054208 16 1 0 -0.677306 2.121646 0.674527 17 16 0 -1.743236 0.000000 0.158549 18 8 0 -2.754851 0.000000 -0.875519 19 8 0 -2.159832 0.000000 1.543200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402622 7 H 3.428314 2.158873 1.088400 2.165009 3.414545 8 H 3.883157 3.398675 2.158749 1.089445 2.157485 9 H 3.398675 3.883157 3.415303 2.157485 1.089445 10 H 2.158873 3.428314 3.907148 3.414545 2.165009 11 C 1.490939 2.458689 3.756152 4.280751 3.816759 12 H 2.161623 3.171607 4.404975 4.833181 4.250278 13 H 2.163165 3.271677 4.474946 4.827152 4.168858 14 C 2.458689 1.490939 2.553473 3.816759 4.280751 15 H 3.171607 2.161623 2.951244 4.250278 4.833180 16 H 3.271677 2.163165 2.839776 4.168859 4.827152 17 S 2.598525 2.598525 3.957845 4.953243 4.953243 18 O 3.635420 3.635420 4.954605 5.988230 5.988230 19 O 3.431487 3.431487 4.659806 5.621158 5.621158 6 7 8 9 10 6 C 0.000000 7 H 3.907148 0.000000 8 H 3.415303 2.486765 0.000000 9 H 2.158749 4.312421 2.484816 0.000000 10 H 1.088400 4.995530 4.312421 2.486765 0.000000 11 C 2.553473 4.617356 5.369849 4.705937 2.805599 12 H 2.951244 5.274272 5.906186 5.045393 2.977520 13 H 2.839776 5.378140 5.897543 4.923130 2.779730 14 C 3.756152 2.805599 4.705937 5.369849 4.617356 15 H 4.404975 2.977520 5.045393 5.906185 5.274271 16 H 4.474946 2.779730 4.923130 5.897543 5.378140 17 S 3.957845 4.467456 5.976227 5.976227 4.467457 18 O 4.954605 5.371642 6.996388 6.996388 5.371642 19 O 4.659806 5.100024 6.600237 6.600237 5.100025 11 12 13 14 15 11 C 0.000000 12 H 1.109723 0.000000 13 H 1.109402 1.749907 0.000000 14 C 2.692126 3.383049 3.557281 0.000000 15 H 3.383048 3.793854 4.377282 1.109723 0.000000 16 H 3.557281 4.377283 4.243291 1.109402 1.749907 17 S 1.780195 2.429836 2.429777 1.780195 2.429836 18 O 2.642865 2.708763 3.349658 2.642865 2.708763 19 O 2.638827 3.480626 2.730175 2.638827 3.480626 16 17 18 19 16 H 0.000000 17 S 2.429777 0.000000 18 O 3.349658 1.446604 0.000000 19 O 2.730175 1.445963 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237905 0.6792303 0.6032906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478098354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064767324 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 0.000041308 -0.000010491 0.000199133 2 6 0.000041307 0.000010488 0.000199138 3 6 0.000032298 -0.000020404 -0.000052784 4 6 0.000015737 0.000008963 -0.000322229 5 6 0.000015738 -0.000008962 -0.000322215 6 6 0.000032296 0.000020403 -0.000052777 7 1 0.000002518 -0.000001818 -0.000004669 8 1 -0.000009039 -0.000003316 -0.000045261 9 1 -0.000009040 0.000003318 -0.000045256 10 1 0.000002518 0.000001819 -0.000004661 11 6 0.000035245 -0.000023442 0.000404608 12 1 0.000008746 -0.000012145 0.000069732 13 1 0.000007792 0.000036937 0.000035734 14 6 0.000035245 0.000023438 0.000404608 15 1 0.000008744 0.000012155 0.000069732 16 1 0.000007793 -0.000036940 0.000035743 17 16 -0.000108354 -0.000000006 0.000058798 18 8 0.000494856 0.000000005 -0.000389047 19 8 -0.000655707 -0.000000002 -0.000238328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655707 RMS 0.000164842 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026883913 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80632 # 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 0.737693 -0.709853 -0.147919 2 6 0 0.737693 0.709854 -0.147919 3 6 0 1.942092 1.409323 -0.163943 4 6 0 3.150770 0.697821 -0.174500 5 6 0 3.150770 -0.697821 -0.174500 6 6 0 1.942092 -1.409323 -0.163943 7 1 0 1.947692 2.497712 -0.163360 8 1 0 4.094307 1.242420 -0.180690 9 1 0 4.094306 -1.242420 -0.180690 10 1 0 1.947692 -2.497713 -0.163360 11 6 0 -0.609679 -1.346537 -0.103561 12 1 0 -0.827821 -1.906234 -1.036697 13 1 0 -0.674748 -2.115005 0.694028 14 6 0 -0.609679 1.346537 -0.103560 15 1 0 -0.827821 1.906236 -1.036695 16 1 0 -0.674748 2.115005 0.694030 17 16 0 -1.743966 0.000000 0.159112 18 8 0 -2.744570 0.000001 -0.885638 19 8 0 -2.175287 0.000000 1.539296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 H 3.428238 2.158883 1.088404 2.164979 3.414521 8 H 3.883208 3.398758 2.158742 1.089444 2.157506 9 H 3.398758 3.883208 3.415267 2.157506 1.089444 10 H 2.158883 3.428238 3.907039 3.414521 2.164979 11 C 1.490887 2.458886 3.756321 4.280819 3.816654 12 H 2.161501 3.175638 4.407611 4.832564 4.246509 13 H 2.162941 3.268591 4.472678 4.827103 4.171012 14 C 2.458886 1.490887 2.553257 3.816654 4.280819 15 H 3.175638 2.161501 2.946360 4.246509 4.832564 16 H 3.268591 2.162941 2.842877 4.171012 4.827103 17 S 2.599383 2.599383 3.959492 4.955471 4.955471 18 O 3.629639 3.629639 4.946902 5.978939 5.978939 19 O 3.440354 3.440354 4.673331 5.638345 5.638345 6 7 8 9 10 6 C 0.000000 7 H 3.907039 0.000000 8 H 3.415267 2.486767 0.000000 9 H 2.158742 4.312406 2.484841 0.000000 10 H 1.088404 4.995425 4.312406 2.486767 0.000000 11 C 2.553257 4.617573 5.369928 4.705770 2.805161 12 H 2.946360 5.278346 5.905431 5.039914 2.969181 13 H 2.842877 5.374893 5.897569 4.926501 2.785457 14 C 3.756321 2.805161 4.705770 5.369928 4.617573 15 H 4.407612 2.969180 5.039914 5.905431 5.278347 16 H 4.472678 2.785457 4.926501 5.897569 5.374892 17 S 3.959492 4.468881 5.978670 5.978670 4.468881 18 O 4.946902 5.364474 6.986472 6.986472 5.364474 19 O 4.673331 5.112393 6.618895 6.618894 5.112393 11 12 13 14 15 11 C 0.000000 12 H 1.109770 0.000000 13 H 1.109470 1.749979 0.000000 14 C 2.693074 3.390996 3.552838 0.000000 15 H 3.390996 3.812470 4.380549 1.109770 0.000000 16 H 3.552838 4.380549 4.230010 1.109471 1.749979 17 S 1.780103 2.429611 2.429529 1.780103 2.429611 18 O 2.642455 2.707486 3.354513 2.642455 2.707486 19 O 2.638800 3.476368 2.727515 2.638800 3.476368 16 17 18 19 16 H 0.000000 17 S 2.429529 0.000000 18 O 3.354513 1.446621 0.000000 19 O 2.727515 1.446011 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243140 0.6787496 0.6028239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199466419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147487596 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038219 -0.000010705 0.000183152 2 6 0.000038220 0.000010708 0.000183144 3 6 0.000027608 -0.000020095 -0.000048849 4 6 0.000009339 0.000008911 -0.000296637 5 6 0.000009338 -0.000008912 -0.000296656 6 6 0.000027611 0.000020096 -0.000048851 7 1 0.000002139 -0.000001794 -0.000004305 8 1 -0.000009646 -0.000003303 -0.000041581 9 1 -0.000009645 0.000003301 -0.000041588 10 1 0.000002140 0.000001794 -0.000004313 11 6 0.000031411 -0.000021225 0.000374170 12 1 0.000008360 -0.000009692 0.000066480 13 1 0.000007196 0.000035936 0.000031208 14 6 0.000031411 0.000021228 0.000374170 15 1 0.000008362 0.000009682 0.000066480 16 1 0.000007196 -0.000035934 0.000031200 17 16 -0.000098509 0.000000004 0.000054312 18 8 0.000467586 -0.000000005 -0.000349212 19 8 -0.000598337 0.000000003 -0.000232325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598337 RMS 0.000152137 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029296906 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05062 # 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 0.738543 -0.709815 -0.141832 2 6 0 0.738543 0.709815 -0.141831 3 6 0 1.942885 1.409270 -0.165571 4 6 0 3.151463 0.697832 -0.184339 5 6 0 3.151463 -0.697832 -0.184340 6 6 0 1.942885 -1.409270 -0.165572 7 1 0 1.948449 2.497664 -0.165078 8 1 0 4.094932 1.242431 -0.197108 9 1 0 4.094932 -1.242432 -0.197110 10 1 0 1.948449 -2.497664 -0.165080 11 6 0 -0.608325 -1.346979 -0.091140 12 1 0 -0.826211 -1.915493 -1.019043 13 1 0 -0.672201 -2.108227 0.713527 14 6 0 -0.608325 1.346979 -0.091140 15 1 0 -0.826211 1.915494 -1.019042 16 1 0 -0.672201 2.108227 0.713527 17 16 0 -1.744637 0.000000 0.159671 18 8 0 -2.734108 0.000000 -0.895648 19 8 0 -2.190643 0.000000 1.535230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 H 3.428167 2.158893 1.088408 2.164950 3.414499 8 H 3.883255 3.398836 2.158735 1.089443 2.157526 9 H 3.398836 3.883255 3.415234 2.157526 1.089443 10 H 2.158893 3.428167 3.906938 3.414499 2.164950 11 C 1.490839 2.459069 3.756477 4.280881 3.816554 12 H 2.161392 3.179654 4.410256 4.831986 4.242796 13 H 2.162728 3.265455 4.470378 4.827063 4.173222 14 C 2.459069 1.490839 2.553056 3.816554 4.280881 15 H 3.179653 2.161392 2.941525 4.242796 4.831986 16 H 3.265455 2.162729 2.846055 4.173222 4.827063 17 S 2.600178 2.600178 3.961016 4.957531 4.957531 18 O 3.623725 3.623725 4.938959 5.969328 5.969328 19 O 3.449130 3.449130 4.686664 5.655261 5.655261 6 7 8 9 10 6 C 0.000000 7 H 3.906938 0.000000 8 H 3.415234 2.486770 0.000000 9 H 2.158735 4.312392 2.484863 0.000000 10 H 1.088408 4.995327 4.312392 2.486770 0.000000 11 C 2.553056 4.617774 5.370000 4.705612 2.804752 12 H 2.941525 5.282419 5.904720 5.034504 2.960897 13 H 2.846055 5.371590 5.897604 4.929951 2.791311 14 C 3.756477 2.804752 4.705612 5.370000 4.617774 15 H 4.410256 2.960897 5.034505 5.904719 5.282419 16 H 4.470378 2.791310 4.929951 5.897604 5.371591 17 S 3.961016 4.470198 5.980928 5.980928 4.470198 18 O 4.938959 5.357088 6.976201 6.976201 5.357088 19 O 4.686664 5.124593 6.637250 6.637250 5.124593 11 12 13 14 15 11 C 0.000000 12 H 1.109814 0.000000 13 H 1.109535 1.750046 0.000000 14 C 2.693958 3.398853 3.548242 0.000000 15 H 3.398853 3.830987 4.383588 1.109814 0.000000 16 H 3.548242 4.383588 4.216455 1.109535 1.750046 17 S 1.780018 2.429400 2.429300 1.780018 2.429400 18 O 2.642071 2.706365 3.359394 2.642071 2.706365 19 O 2.638780 3.472045 2.724974 2.638780 3.472045 16 17 18 19 16 H 0.000000 17 S 2.429300 0.000000 18 O 3.359394 1.446634 0.000000 19 O 2.724974 1.446058 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247938 0.6783054 0.6023927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941862017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223569085 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035310 -0.000010972 0.000167477 2 6 0.000035309 0.000010969 0.000167486 3 6 0.000023258 -0.000019811 -0.000044915 4 6 0.000003667 0.000008802 -0.000271513 5 6 0.000003667 -0.000008801 -0.000271491 6 6 0.000023255 0.000019811 -0.000044917 7 1 0.000001795 -0.000001771 -0.000003958 8 1 -0.000010176 -0.000003287 -0.000037984 9 1 -0.000010177 0.000003288 -0.000037977 10 1 0.000001795 0.000001771 -0.000003952 11 6 0.000027663 -0.000019154 0.000343963 12 1 0.000007995 -0.000007262 0.000063196 13 1 0.000006609 0.000034870 0.000026720 14 6 0.000027663 0.000019150 0.000343964 15 1 0.000007993 0.000007271 0.000063195 16 1 0.000006609 -0.000034872 0.000026727 17 16 -0.000089492 -0.000000003 0.000049906 18 8 0.000439516 0.000000004 -0.000310524 19 8 -0.000542260 -0.000000003 -0.000225403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542260 RMS 0.000139643 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032090919 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29493 # 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 0.739371 -0.709779 -0.135756 2 6 0 0.739371 0.709779 -0.135756 3 6 0 1.943602 1.409222 -0.167203 4 6 0 3.152024 0.697842 -0.194165 5 6 0 3.152024 -0.697842 -0.194165 6 6 0 1.943602 -1.409222 -0.167203 7 1 0 1.949131 2.497619 -0.166800 8 1 0 4.095380 1.242441 -0.213498 9 1 0 4.095380 -1.242442 -0.213498 10 1 0 1.949131 -2.497619 -0.166801 11 6 0 -0.606983 -1.347387 -0.078692 12 1 0 -0.824628 -1.924698 -1.001251 13 1 0 -0.669667 -2.101315 0.733014 14 6 0 -0.606982 1.347387 -0.078691 15 1 0 -0.824628 1.924699 -1.001250 16 1 0 -0.669667 2.101314 0.733016 17 16 0 -1.745250 0.000000 0.160226 18 8 0 -2.723465 0.000001 -0.905547 19 8 0 -2.205896 0.000000 1.531000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 H 3.428102 2.158901 1.088411 2.164924 3.414479 8 H 3.883298 3.398907 2.158729 1.089442 2.157544 9 H 3.398907 3.883298 3.415203 2.157544 1.089442 10 H 2.158901 3.428102 3.906845 3.414479 2.164924 11 C 1.490795 2.459239 3.756622 4.280937 3.816460 12 H 2.161297 3.183652 4.412908 4.831445 4.239142 13 H 2.162527 3.262269 4.468046 4.827034 4.175490 14 C 2.459239 1.490795 2.552868 3.816460 4.280937 15 H 3.183653 2.161297 2.936741 4.239142 4.831445 16 H 3.262269 2.162527 2.849308 4.175490 4.827034 17 S 2.600910 2.600910 3.962416 4.959422 4.959422 18 O 3.617679 3.617679 4.930778 5.959398 5.959398 19 O 3.457812 3.457812 4.699802 5.671903 5.671903 6 7 8 9 10 6 C 0.000000 7 H 3.906845 0.000000 8 H 3.415203 2.486772 0.000000 9 H 2.158729 4.312379 2.484883 0.000000 10 H 1.088411 4.995237 4.312380 2.486772 0.000000 11 C 2.552868 4.617959 5.370065 4.705465 2.804374 12 H 2.936741 5.286486 5.904050 5.029166 2.952675 13 H 2.849308 5.368236 5.897650 4.933480 2.797289 14 C 3.756622 2.804374 4.705465 5.370065 4.617959 15 H 4.412908 2.952674 5.029166 5.904050 5.286486 16 H 4.468046 2.797290 4.933480 5.897649 5.368236 17 S 3.962416 4.471409 5.983000 5.983000 4.471409 18 O 4.930778 5.349486 6.965576 6.965576 5.349487 19 O 4.699802 5.136622 6.655300 6.655300 5.136621 11 12 13 14 15 11 C 0.000000 12 H 1.109852 0.000000 13 H 1.109596 1.750109 0.000000 14 C 2.694774 3.406615 3.543493 0.000000 15 H 3.406615 3.849396 4.386396 1.109852 0.000000 16 H 3.543493 4.386396 4.202629 1.109596 1.750109 17 S 1.779940 2.429204 2.429092 1.779940 2.429204 18 O 2.641712 2.705403 3.364297 2.641712 2.705403 19 O 2.638766 3.467659 2.722555 2.638766 3.467659 16 17 18 19 16 H 0.000000 17 S 2.429092 0.000000 18 O 3.364297 1.446644 0.000000 19 O 2.722555 1.446104 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252309 0.6778976 0.6019969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705255876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293103884 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032524 -0.000011190 0.000152129 2 6 0.000032524 0.000011193 0.000152119 3 6 0.000019331 -0.000019548 -0.000041005 4 6 -0.000001344 0.000008723 -0.000246753 5 6 -0.000001344 -0.000008723 -0.000246776 6 6 0.000019333 0.000019548 -0.000041004 7 1 0.000001482 -0.000001751 -0.000003598 8 1 -0.000010637 -0.000003275 -0.000034429 9 1 -0.000010635 0.000003274 -0.000034437 10 1 0.000001482 0.000001751 -0.000003603 11 6 0.000024011 -0.000017230 0.000313974 12 1 0.000007642 -0.000004891 0.000059875 13 1 0.000006027 0.000033750 0.000022301 14 6 0.000024011 0.000017233 0.000313972 15 1 0.000007643 0.000004883 0.000059876 16 1 0.000006027 -0.000033749 0.000022295 17 16 -0.000081351 0.000000001 0.000045638 18 8 0.000410679 -0.000000003 -0.000272931 19 8 -0.000487405 0.000000005 -0.000217643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487405 RMS 0.000127354 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035371598 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53923 # 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 0.740177 -0.709746 -0.129692 2 6 0 0.740177 0.709746 -0.129691 3 6 0 1.944242 1.409178 -0.168837 4 6 0 3.152453 0.697851 -0.203976 5 6 0 3.152453 -0.697852 -0.203976 6 6 0 1.944242 -1.409178 -0.168839 7 1 0 1.949739 2.497577 -0.168522 8 1 0 4.095652 1.242451 -0.229857 9 1 0 4.095651 -1.242451 -0.229858 10 1 0 1.949739 -2.497578 -0.168524 11 6 0 -0.605652 -1.347761 -0.066218 12 1 0 -0.823072 -1.933843 -0.983325 13 1 0 -0.667148 -2.094268 0.752485 14 6 0 -0.605652 1.347761 -0.066218 15 1 0 -0.823071 1.933844 -0.983324 16 1 0 -0.667148 2.094268 0.752486 17 16 0 -1.745804 0.000000 0.160777 18 8 0 -2.712644 0.000000 -0.915334 19 8 0 -2.221045 0.000000 1.526609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818356 2.429111 1.402495 7 H 3.428042 2.158909 1.088414 2.164900 3.414461 8 H 3.883338 3.398973 2.158723 1.089441 2.157561 9 H 3.398973 3.883338 3.415175 2.157561 1.089441 10 H 2.158909 3.428042 3.906759 3.414461 2.164900 11 C 1.490754 2.459394 3.756754 4.280988 3.816374 12 H 2.161215 3.187633 4.415564 4.830941 4.235546 13 H 2.162337 3.259033 4.465683 4.827018 4.177816 14 C 2.459394 1.490754 2.552697 3.816374 4.280988 15 H 3.187632 2.161215 2.932011 4.235546 4.830941 16 H 3.259033 2.162337 2.852638 4.177816 4.827018 17 S 2.601579 2.601579 3.963693 4.961145 4.961145 18 O 3.611502 3.611502 4.922360 5.949150 5.949150 19 O 3.466397 3.466397 4.712742 5.688268 5.688269 6 7 8 9 10 6 C 0.000000 7 H 3.906759 0.000000 8 H 3.415175 2.486774 0.000000 9 H 2.158723 4.312368 2.484902 0.000000 10 H 1.088414 4.995155 4.312368 2.486774 0.000000 11 C 2.552697 4.618129 5.370124 4.705329 2.804026 12 H 2.932010 5.290545 5.903422 5.023900 2.944516 13 H 2.852638 5.364830 5.897707 4.937090 2.803393 14 C 3.756754 2.804026 4.705329 5.370124 4.618129 15 H 4.415563 2.944516 5.023900 5.903422 5.290545 16 H 4.465684 2.803393 4.937089 5.897708 5.364830 17 S 3.963693 4.472512 5.984888 5.984888 4.472512 18 O 4.922360 5.341670 6.954600 6.954599 5.341670 19 O 4.712742 5.148476 6.673044 6.673044 5.148476 11 12 13 14 15 11 C 0.000000 12 H 1.109887 0.000000 13 H 1.109653 1.750167 0.000000 14 C 2.695522 3.414277 3.538591 0.000000 15 H 3.414276 3.867687 4.388967 1.109887 0.000000 16 H 3.538591 4.388967 4.188536 1.109653 1.750167 17 S 1.779869 2.429023 2.428904 1.779869 2.429023 18 O 2.641378 2.704600 3.369219 2.641378 2.704600 19 O 2.638760 3.463213 2.720261 2.638760 3.463213 16 17 18 19 16 H 0.000000 17 S 2.428904 0.000000 18 O 3.369219 1.446649 0.000000 19 O 2.720261 1.446150 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256262 0.6775263 0.6016363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489670580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356177125 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000029883 -0.000011406 0.000137033 2 6 0.000029883 0.000011404 0.000137038 3 6 0.000015783 -0.000019307 -0.000037093 4 6 -0.000005691 0.000008638 -0.000222406 5 6 -0.000005691 -0.000008639 -0.000222385 6 6 0.000015781 0.000019307 -0.000037095 7 1 0.000001202 -0.000001731 -0.000003258 8 1 -0.000011024 -0.000003261 -0.000030950 9 1 -0.000011025 0.000003262 -0.000030944 10 1 0.000001202 0.000001732 -0.000003253 11 6 0.000020456 -0.000015472 0.000284181 12 1 0.000007304 -0.000002548 0.000056519 13 1 0.000005455 0.000032568 0.000017924 14 6 0.000020456 0.000015469 0.000284182 15 1 0.000007303 0.000002557 0.000056519 16 1 0.000005455 -0.000032569 0.000017930 17 16 -0.000073943 0.000000001 0.000041452 18 8 0.000380994 0.000000002 -0.000236490 19 8 -0.000433781 -0.000000006 -0.000208906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433781 RMS 0.000115256 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039259383 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78354 # 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 0.740961 -0.709716 -0.123637 2 6 0 0.740961 0.709716 -0.123636 3 6 0 1.944805 1.409138 -0.170475 4 6 0 3.152750 0.697860 -0.213773 5 6 0 3.152750 -0.697860 -0.213773 6 6 0 1.944805 -1.409138 -0.170475 7 1 0 1.950272 2.497540 -0.170246 8 1 0 4.095746 1.242459 -0.246189 9 1 0 4.095746 -1.242460 -0.246189 10 1 0 1.950272 -2.497540 -0.170247 11 6 0 -0.604333 -1.348101 -0.053721 12 1 0 -0.821540 -1.942924 -0.965270 13 1 0 -0.664646 -2.087090 0.771933 14 6 0 -0.604333 1.348101 -0.053720 15 1 0 -0.821540 1.942925 -0.965268 16 1 0 -0.664646 2.087089 0.771935 17 16 0 -1.746299 0.000000 0.161324 18 8 0 -2.701646 0.000001 -0.925005 19 8 0 -2.236087 0.000000 1.522055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 H 3.427987 2.158916 1.088416 2.164878 3.414445 8 H 3.883374 3.399032 2.158718 1.089441 2.157576 9 H 3.399032 3.883374 3.415150 2.157576 1.089441 10 H 2.158916 3.427987 3.906682 3.414445 2.164878 11 C 1.490717 2.459535 3.756874 4.281033 3.816294 12 H 2.161147 3.191592 4.418222 4.830473 4.232010 13 H 2.162160 3.255749 4.463292 4.827015 4.180202 14 C 2.459535 1.490717 2.552540 3.816294 4.281033 15 H 3.191592 2.161147 2.927335 4.232010 4.830473 16 H 3.255749 2.162160 2.856044 4.180202 4.827015 17 S 2.602184 2.602184 3.964847 4.962700 4.962700 18 O 3.605195 3.605195 4.913705 5.938587 5.938587 19 O 3.474883 3.474883 4.725483 5.704355 5.704355 6 7 8 9 10 6 C 0.000000 7 H 3.906682 0.000000 8 H 3.415150 2.486776 0.000000 9 H 2.158718 4.312357 2.484919 0.000000 10 H 1.088416 4.995080 4.312357 2.486776 0.000000 11 C 2.552540 4.618283 5.370176 4.705204 2.803711 12 H 2.927335 5.294594 5.902834 5.018708 2.936426 13 H 2.856044 5.361374 5.897780 4.940780 2.809620 14 C 3.756874 2.803711 4.705204 5.370176 4.618283 15 H 4.418222 2.936426 5.018708 5.902834 5.294594 16 H 4.463292 2.809621 4.940780 5.897779 5.361374 17 S 3.964847 4.473509 5.986591 5.986591 4.473509 18 O 4.913705 5.333639 6.943273 6.943273 5.333639 19 O 4.725482 5.160154 6.690479 6.690479 5.160154 11 12 13 14 15 11 C 0.000000 12 H 1.109917 0.000000 13 H 1.109706 1.750221 0.000000 14 C 2.696201 3.421834 3.533536 0.000000 15 H 3.421834 3.885849 4.391299 1.109917 0.000000 16 H 3.533536 4.391299 4.174180 1.109706 1.750221 17 S 1.779805 2.428857 2.428737 1.779805 2.428857 18 O 2.641067 2.703956 3.374154 2.641067 2.703956 19 O 2.638762 3.458711 2.718097 2.638762 3.458711 16 17 18 19 16 H 0.000000 17 S 2.428737 0.000000 18 O 3.374154 1.446651 0.000000 19 O 2.718097 1.446195 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259807 0.6771912 0.6013110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295075162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412866708 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000027374 -0.000011606 0.000122184 2 6 0.000027375 0.000011608 0.000122185 3 6 0.000012613 -0.000019092 -0.000033196 4 6 -0.000009396 0.000008565 -0.000198367 5 6 -0.000009396 -0.000008564 -0.000198384 6 6 0.000012615 0.000019092 -0.000033194 7 1 0.000000953 -0.000001715 -0.000002902 8 1 -0.000011344 -0.000003251 -0.000027512 9 1 -0.000011342 0.000003251 -0.000027516 10 1 0.000000953 0.000001714 -0.000002906 11 6 0.000016992 -0.000013865 0.000254579 12 1 0.000006978 -0.000000268 0.000053125 13 1 0.000004889 0.000031330 0.000013615 14 6 0.000016992 0.000013867 0.000254581 15 1 0.000006980 0.000000259 0.000053125 16 1 0.000004888 -0.000031329 0.000013607 17 16 -0.000067307 -0.000000004 0.000037335 18 8 0.000350511 0.000000000 -0.000201108 19 8 -0.000381329 0.000000007 -0.000199251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381329 RMS 0.000103345 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 = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043969047 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02785 # 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 0.741722 -0.709689 -0.117590 2 6 0 0.741722 0.709689 -0.117590 3 6 0 1.945292 1.409102 -0.172112 4 6 0 3.152916 0.697868 -0.223556 5 6 0 3.152916 -0.697868 -0.223557 6 6 0 1.945292 -1.409102 -0.172113 7 1 0 1.950730 2.497507 -0.171969 8 1 0 4.095665 1.242467 -0.262493 9 1 0 4.095665 -1.242467 -0.262494 10 1 0 1.950730 -2.497507 -0.171971 11 6 0 -0.603026 -1.348405 -0.041202 12 1 0 -0.820033 -1.951937 -0.947088 13 1 0 -0.662161 -2.079782 0.791352 14 6 0 -0.603026 1.348405 -0.041202 15 1 0 -0.820033 1.951938 -0.947087 16 1 0 -0.662161 2.079781 0.791353 17 16 0 -1.746736 0.000000 0.161867 18 8 0 -2.690473 0.000000 -0.934561 19 8 0 -2.251019 0.000000 1.517340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 H 3.427939 2.158923 1.088419 2.164858 3.414430 8 H 3.883406 3.399085 2.158713 1.089440 2.157589 9 H 3.399085 3.883406 3.415127 2.157589 1.089440 10 H 2.158923 3.427939 3.906612 3.414430 2.164858 11 C 1.490685 2.459662 3.756981 4.281073 3.816222 12 H 2.161093 3.195528 4.420881 4.830040 4.228535 13 H 2.161994 3.252417 4.460872 4.827027 4.182647 14 C 2.459662 1.490685 2.552400 3.816222 4.281073 15 H 3.195528 2.161093 2.922717 4.228535 4.830040 16 H 3.252417 2.161994 2.859526 4.182647 4.827027 17 S 2.602725 2.602725 3.965877 4.964087 4.964087 18 O 3.598759 3.598759 4.904815 5.927710 5.927710 19 O 3.483268 3.483268 4.738020 5.720161 5.720161 6 7 8 9 10 6 C 0.000000 7 H 3.906612 0.000000 8 H 3.415127 2.486778 0.000000 9 H 2.158713 4.312348 2.484934 0.000000 10 H 1.088419 4.995014 4.312348 2.486778 0.000000 11 C 2.552400 4.618420 5.370222 4.705092 2.803427 12 H 2.922717 5.298631 5.902285 5.013592 2.928409 13 H 2.859526 5.357869 5.897867 4.944552 2.815970 14 C 3.756981 2.803427 4.705092 5.370222 4.618420 15 H 4.420881 2.928409 5.013592 5.902285 5.298630 16 H 4.460873 2.815970 4.944552 5.897867 5.357869 17 S 3.965877 4.474398 5.988109 5.988109 4.474398 18 O 4.904815 5.325397 6.931600 6.931599 5.325397 19 O 4.738021 5.171653 6.707602 6.707602 5.171654 11 12 13 14 15 11 C 0.000000 12 H 1.109942 0.000000 13 H 1.109755 1.750269 0.000000 14 C 2.696810 3.429283 3.528329 0.000000 15 H 3.429283 3.903875 4.393387 1.109942 0.000000 16 H 3.528329 4.393388 4.159563 1.109755 1.750268 17 S 1.779748 2.428707 2.428589 1.779748 2.428707 18 O 2.640781 2.703473 3.379100 2.640781 2.703473 19 O 2.638774 3.454154 2.716066 2.638774 3.454154 16 17 18 19 16 H 0.000000 17 S 2.428589 0.000000 18 O 3.379100 1.446649 0.000000 19 O 2.716066 1.446239 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262949 0.6768925 0.6010209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121453886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463243289 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 0.000024999 -0.000011783 0.000107559 2 6 0.000024997 0.000011780 0.000107557 3 6 0.000009829 -0.000018896 -0.000029316 4 6 -0.000012473 0.000008492 -0.000174677 5 6 -0.000012474 -0.000008492 -0.000174662 6 6 0.000009827 0.000018897 -0.000029315 7 1 0.000000735 -0.000001699 -0.000002560 8 1 -0.000011595 -0.000003241 -0.000024130 9 1 -0.000011596 0.000003241 -0.000024127 10 1 0.000000734 0.000001699 -0.000002557 11 6 0.000013614 -0.000012417 0.000225148 12 1 0.000006666 0.000001983 0.000049693 13 1 0.000004331 0.000030029 0.000009345 14 6 0.000013613 0.000012415 0.000225143 15 1 0.000006664 -0.000001975 0.000049693 16 1 0.000004333 -0.000030030 0.000009353 17 16 -0.000061445 0.000000008 0.000033302 18 8 0.000319235 -0.000000002 -0.000166751 19 8 -0.000329994 -0.000000008 -0.000188698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329994 RMS 0.000091619 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049793507 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27215 # 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 0.742461 -0.709666 -0.111551 2 6 0 0.742461 0.709666 -0.111551 3 6 0 1.945701 1.409070 -0.173750 4 6 0 3.152950 0.697875 -0.233326 5 6 0 3.152950 -0.697875 -0.233326 6 6 0 1.945701 -1.409070 -0.173750 7 1 0 1.951113 2.497477 -0.173692 8 1 0 4.095408 1.242473 -0.278773 9 1 0 4.095408 -1.242474 -0.278773 10 1 0 1.951113 -2.497477 -0.173693 11 6 0 -0.601732 -1.348673 -0.028665 12 1 0 -0.818549 -1.960876 -0.928785 13 1 0 -0.659697 -2.072346 0.810735 14 6 0 -0.601732 1.348673 -0.028664 15 1 0 -0.818549 1.960877 -0.928783 16 1 0 -0.659697 2.072345 0.810737 17 16 0 -1.747114 0.000000 0.162405 18 8 0 -2.679127 0.000001 -0.943999 19 8 0 -2.265838 0.000000 1.512463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 H 3.427896 2.158929 1.088421 2.164841 3.414417 8 H 3.883435 3.399132 2.158709 1.089440 2.157601 9 H 3.399132 3.883435 3.415106 2.157601 1.089440 10 H 2.158929 3.427896 3.906551 3.414417 2.164841 11 C 1.490656 2.459773 3.757075 4.281108 3.816158 12 H 2.161053 3.199440 4.423539 4.829641 4.225120 13 H 2.161841 3.249038 4.458427 4.827056 4.185154 14 C 2.459773 1.490656 2.552276 3.816158 4.281108 15 H 3.199440 2.161053 2.918158 4.225120 4.829641 16 H 3.249038 2.161841 2.863083 4.185154 4.827055 17 S 2.603202 2.603202 3.966782 4.965306 4.965306 18 O 3.592194 3.592194 4.895692 5.916520 5.916520 19 O 3.491548 3.491548 4.750353 5.735685 5.735685 6 7 8 9 10 6 C 0.000000 7 H 3.906551 0.000000 8 H 3.415106 2.486780 0.000000 9 H 2.158709 4.312340 2.484947 0.000000 10 H 1.088421 4.994955 4.312340 2.486780 0.000000 11 C 2.552276 4.618542 5.370262 4.704992 2.803177 12 H 2.918158 5.302651 5.901774 5.008552 2.920468 13 H 2.863083 5.354317 5.897972 4.948407 2.822440 14 C 3.757075 2.803177 4.704992 5.370262 4.618542 15 H 4.423539 2.920468 5.008552 5.901774 5.302652 16 H 4.458426 2.822440 4.948407 5.897972 5.354317 17 S 3.966782 4.475180 5.989444 5.989444 4.475180 18 O 4.895692 5.316944 6.919580 6.919580 5.316944 19 O 4.750353 5.182972 6.724412 6.724412 5.182971 11 12 13 14 15 11 C 0.000000 12 H 1.109963 0.000000 13 H 1.109799 1.750311 0.000000 14 C 2.697347 3.436618 3.522971 0.000000 15 H 3.436618 3.921753 4.395230 1.109963 0.000000 16 H 3.522971 4.395230 4.144691 1.109799 1.750311 17 S 1.779699 2.428572 2.428461 1.779699 2.428572 18 O 2.640517 2.703150 3.384052 2.640517 2.703150 19 O 2.638796 3.449546 2.714172 2.638796 3.449546 16 17 18 19 16 H 0.000000 17 S 2.428461 0.000000 18 O 3.384052 1.446644 0.000000 19 O 2.714172 1.446282 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265697 0.6766299 0.6007660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968824695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507370167 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000022762 -0.000011960 0.000093133 2 6 0.000022764 0.000011963 0.000093137 3 6 0.000007396 -0.000018725 -0.000025452 4 6 -0.000014923 0.000008416 -0.000151244 5 6 -0.000014923 -0.000008415 -0.000151257 6 6 0.000007398 0.000018724 -0.000025457 7 1 0.000000545 -0.000001686 -0.000002223 8 1 -0.000011785 -0.000003233 -0.000020781 9 1 -0.000011783 0.000003232 -0.000020783 10 1 0.000000546 0.000001686 -0.000002226 11 6 0.000010329 -0.000011145 0.000195853 12 1 0.000006356 0.000004171 0.000046222 13 1 0.000003787 0.000028674 0.000005147 14 6 0.000010329 0.000011147 0.000195855 15 1 0.000006357 -0.000004178 0.000046221 16 1 0.000003786 -0.000028672 0.000005140 17 16 -0.000056266 -0.000000012 0.000029258 18 8 0.000287116 0.000000003 -0.000133431 19 8 -0.000279791 0.000000010 -0.000177112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287116 RMS 0.000080077 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 = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057185765 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51646 # 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 0.743176 -0.709645 -0.105519 2 6 0 0.743176 0.709645 -0.105518 3 6 0 1.946033 1.409043 -0.175386 4 6 0 3.152853 0.697881 -0.243082 5 6 0 3.152853 -0.697881 -0.243083 6 6 0 1.946033 -1.409043 -0.175387 7 1 0 1.951422 2.497452 -0.175412 8 1 0 4.094975 1.242479 -0.295027 9 1 0 4.094975 -1.242479 -0.295028 10 1 0 1.951422 -2.497452 -0.175414 11 6 0 -0.600450 -1.348905 -0.016110 12 1 0 -0.817089 -1.969738 -0.910363 13 1 0 -0.657254 -2.064784 0.830078 14 6 0 -0.600450 1.348906 -0.016109 15 1 0 -0.817088 1.969738 -0.910363 16 1 0 -0.657254 2.064784 0.830079 17 16 0 -1.747433 0.000000 0.162939 18 8 0 -2.667610 0.000000 -0.953317 19 8 0 -2.280543 0.000000 1.507426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 H 3.427859 2.158933 1.088422 2.164826 3.414406 8 H 3.883459 3.399173 2.158705 1.089439 2.157612 9 H 3.399173 3.883459 3.415089 2.157612 1.089439 10 H 2.158933 3.427859 3.906498 3.414406 2.164826 11 C 1.490631 2.459870 3.757157 4.281138 3.816103 12 H 2.161026 3.203326 4.426194 4.829275 4.221768 13 H 2.161700 3.245613 4.455955 4.827102 4.187722 14 C 2.459870 1.490631 2.552169 3.816103 4.281138 15 H 3.203326 2.161026 2.913660 4.221768 4.829274 16 H 3.245614 2.161700 2.866716 4.187722 4.827102 17 S 2.603613 2.603613 3.967564 4.966357 4.966357 18 O 3.585502 3.585502 4.886336 5.905020 5.905020 19 O 3.499724 3.499724 4.762479 5.750923 5.750923 6 7 8 9 10 6 C 0.000000 7 H 3.906498 0.000000 8 H 3.415089 2.486782 0.000000 9 H 2.158705 4.312332 2.484959 0.000000 10 H 1.088422 4.994904 4.312332 2.486782 0.000000 11 C 2.552169 4.618646 5.370297 4.704906 2.802960 12 H 2.913659 5.306655 5.901300 5.003590 2.912607 13 H 2.866716 5.350719 5.898095 4.952345 2.829029 14 C 3.757157 2.802960 4.704906 5.370297 4.618646 15 H 4.426194 2.912607 5.003590 5.901300 5.306655 16 H 4.455955 2.829028 4.952345 5.898096 5.350720 17 S 3.967564 4.475855 5.990594 5.990594 4.475855 18 O 4.886336 5.308282 6.907217 6.907217 5.308281 19 O 4.762479 5.194106 6.740906 6.740907 5.194106 11 12 13 14 15 11 C 0.000000 12 H 1.109980 0.000000 13 H 1.109839 1.750348 0.000000 14 C 2.697811 3.443838 3.517462 0.000000 15 H 3.443838 3.939476 4.396823 1.109980 0.000000 16 H 3.517462 4.396824 4.129569 1.109839 1.750348 17 S 1.779656 2.428454 2.428354 1.779656 2.428454 18 O 2.640275 2.702988 3.389007 2.640275 2.702988 19 O 2.638829 3.444891 2.712416 2.638829 3.444890 16 17 18 19 16 H 0.000000 17 S 2.428354 0.000000 18 O 3.389007 1.446635 0.000000 19 O 2.712416 1.446323 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268055 0.6764035 0.6005462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837124310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545303100 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000020641 -0.000012093 0.000078872 2 6 0.000020640 0.000012089 0.000078870 3 6 0.000005361 -0.000018576 -0.000021617 4 6 -0.000016782 0.000008368 -0.000128094 5 6 -0.000016781 -0.000008369 -0.000128082 6 6 0.000005358 0.000018577 -0.000021607 7 1 0.000000386 -0.000001674 -0.000001888 8 1 -0.000011905 -0.000003224 -0.000017477 9 1 -0.000011907 0.000003225 -0.000017476 10 1 0.000000385 0.000001674 -0.000001886 11 6 0.000007114 -0.000010024 0.000166700 12 1 0.000006063 0.000006325 0.000042708 13 1 0.000003249 0.000027258 0.000000986 14 6 0.000007113 0.000010023 0.000166699 15 1 0.000006062 -0.000006316 0.000042709 16 1 0.000003250 -0.000027260 0.000000994 17 16 -0.000051868 0.000000013 0.000025373 18 8 0.000254201 -0.000000004 -0.000101057 19 8 -0.000230581 -0.000000011 -0.000164727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254201 RMS 0.000068744 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 = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066932656 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76077 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 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 0.697454 -0.732722 -0.667270 2 6 0 0.697454 0.732721 -0.667269 3 6 0 1.846404 1.414259 -0.077530 4 6 0 2.895984 0.725178 0.426634 5 6 0 2.895984 -0.725178 0.426634 6 6 0 1.846403 -1.414259 -0.077530 7 1 0 1.828386 2.504138 -0.077837 8 1 0 3.763580 1.231420 0.848713 9 1 0 3.763580 -1.231421 0.848712 10 1 0 1.828385 -2.504138 -0.077838 11 6 0 -0.429299 -1.421897 -1.023574 12 1 0 -1.142247 -1.089298 -1.772466 13 1 0 -0.543803 -2.475905 -0.798381 14 6 0 -0.429298 1.421899 -1.023573 15 1 0 -1.142247 1.089299 -1.772466 16 1 0 -0.543802 2.475906 -0.798379 17 16 0 -1.775481 0.000000 0.359265 18 8 0 -3.084206 0.000000 -0.202265 19 8 0 -1.377224 -0.000001 1.724209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465443 0.000000 3 C 2.505475 1.460264 0.000000 4 C 2.855806 2.455649 1.353009 0.000000 5 C 2.455650 2.855806 2.435773 1.450355 0.000000 6 C 1.460264 2.505474 2.828517 2.435773 1.353009 7 H 3.479037 2.182740 1.090028 2.135171 3.438421 8 H 3.944259 3.456591 2.137035 1.089566 2.181547 9 H 3.456592 3.944259 3.396043 2.181548 1.089566 10 H 2.182739 3.479036 3.918438 3.438421 2.135172 11 C 1.368023 2.457418 3.757340 4.215512 3.694053 12 H 2.175570 2.815265 4.251193 4.943245 4.612585 13 H 2.143968 3.442846 4.622346 4.855896 4.049425 14 C 2.457419 1.368023 2.464523 3.694052 4.215512 15 H 2.815265 2.175571 3.451150 4.612584 4.943245 16 H 3.442847 2.143968 2.712895 4.049424 4.855895 17 S 2.775980 2.775979 3.912668 4.727897 4.727897 18 O 3.879957 3.879957 5.130946 6.056738 6.056738 19 O 3.249668 3.249667 3.954513 4.524366 4.524366 6 7 8 9 10 6 C 0.000000 7 H 3.918438 0.000000 8 H 3.396043 2.494650 0.000000 9 H 2.137035 4.307884 2.462841 0.000000 10 H 1.090028 5.008276 4.307884 2.494650 0.000000 11 C 2.464524 4.626587 5.303374 4.595864 2.676341 12 H 3.451150 4.960767 6.026893 5.563983 3.701107 13 H 2.712895 5.563029 5.916985 4.776525 2.479366 14 C 3.757340 2.676340 4.595863 5.303374 4.626587 15 H 4.251193 3.701107 5.563983 6.026894 4.960767 16 H 4.622346 2.479365 4.776525 5.916985 5.563028 17 S 3.912667 4.410173 5.695362 5.695362 4.410172 18 O 5.130945 5.515411 7.036556 7.036556 5.515410 19 O 3.954511 4.449047 5.358242 5.358241 4.449045 11 12 13 14 15 11 C 0.000000 12 H 1.086166 0.000000 13 H 1.083862 1.797125 0.000000 14 C 2.843796 2.715740 3.905982 0.000000 15 H 2.715739 2.178597 3.744016 1.086167 0.000000 16 H 3.905981 3.744016 4.951811 1.083861 1.797125 17 S 2.397132 2.476254 2.997880 2.397133 2.476254 18 O 3.121678 2.724575 3.597097 3.121680 2.724575 19 O 3.235841 3.669949 3.631550 3.235842 3.669949 16 17 18 19 16 H 0.000000 17 S 2.997880 0.000000 18 O 3.597099 1.424106 0.000000 19 O 3.631551 1.421859 2.573926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899149 0.6992484 0.6531735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4177707537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.014230 0.000000 -0.026969 Rot= 0.999997 0.000000 0.002401 0.000000 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376834543789E-02 A.U. after 18 cycles NFock= 17 Conv=0.85D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160655 -0.000134293 -0.000144130 2 6 0.000160812 0.000134848 -0.000144448 3 6 -0.000012451 0.000135312 0.000079025 4 6 0.000060820 -0.000026684 0.000116590 5 6 0.000060100 0.000026105 0.000116227 6 6 -0.000011574 -0.000135063 0.000079168 7 1 0.000014248 0.000010625 0.000024912 8 1 0.000000700 -0.000009329 0.000013673 9 1 0.000000622 0.000009421 0.000013689 10 1 0.000014279 -0.000010609 0.000024995 11 6 0.001477756 -0.001538847 -0.002360652 12 1 0.000085683 -0.000108023 0.000234153 13 1 0.000258815 -0.000146094 -0.000377857 14 6 0.001477654 0.001538093 -0.002360758 15 1 0.000085883 0.000108152 0.000234345 16 1 0.000258843 0.000146395 -0.000377821 17 16 -0.003907949 -0.000000034 0.004247100 18 8 -0.000432050 0.000000016 -0.000401209 19 8 0.000247155 0.000000012 0.000982998 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247100 RMS 0.000989054 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 = 0.000004078 at pt 20 Maximum DWI gradient std dev = 0.054303127 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 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 0.696140 -0.734876 -0.668847 2 6 0 0.696140 0.734876 -0.668846 3 6 0 1.847401 1.414800 -0.076503 4 6 0 2.895803 0.725958 0.427086 5 6 0 2.895802 -0.725959 0.427086 6 6 0 1.847400 -1.414800 -0.076503 7 1 0 1.829246 2.504774 -0.076423 8 1 0 3.763815 1.231072 0.849693 9 1 0 3.763814 -1.231073 0.849692 10 1 0 1.829245 -2.504774 -0.076424 11 6 0 -0.417805 -1.430187 -1.036612 12 1 0 -1.147618 -1.088665 -1.764282 13 1 0 -0.527334 -2.486687 -0.821517 14 6 0 -0.417804 1.430188 -1.036611 15 1 0 -1.147618 1.088667 -1.764280 16 1 0 -0.527333 2.486688 -0.821515 17 16 0 -1.783980 0.000000 0.368530 18 8 0 -3.086230 0.000000 -0.203968 19 8 0 -1.376247 -0.000001 1.728687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469752 0.000000 3 C 2.509458 1.462384 0.000000 4 C 2.858954 2.457572 1.351758 0.000000 5 C 2.457572 2.858954 2.436308 1.451917 0.000000 6 C 1.462384 2.509458 2.829600 2.436308 1.351758 7 H 3.482847 2.183445 1.090125 2.134304 3.439288 8 H 3.947346 3.458727 2.136407 1.089578 2.182203 9 H 3.458727 3.947345 3.395750 2.182203 1.089578 10 H 2.183445 3.482847 3.919616 3.439288 2.134304 11 C 1.363665 2.462442 3.761238 4.215610 3.690303 12 H 2.173612 2.815089 4.252773 4.944108 4.613339 13 H 2.142205 3.449445 4.627744 4.857774 4.046855 14 C 2.462442 1.363665 2.460325 3.690303 4.215610 15 H 2.815090 2.173612 3.453273 4.613339 4.944108 16 H 3.449445 2.142205 2.709861 4.046855 4.857773 17 S 2.786968 2.786968 3.922581 4.736118 4.736117 18 O 3.881041 3.881041 5.134065 6.058875 6.058874 19 O 3.253152 3.253152 3.956296 4.524554 4.524554 6 7 8 9 10 6 C 0.000000 7 H 3.919616 0.000000 8 H 3.395750 2.494507 0.000000 9 H 2.136407 4.307760 2.462144 0.000000 10 H 1.090125 5.009549 4.307760 2.494507 0.000000 11 C 2.460325 4.631967 5.303431 4.591702 2.669444 12 H 3.453273 4.962196 6.027953 5.565547 3.703504 13 H 2.709862 5.569858 5.918499 4.773202 2.471630 14 C 3.761238 2.669444 4.591701 5.303431 4.631967 15 H 4.252773 3.703504 5.565546 6.027953 4.962197 16 H 4.627744 2.471630 4.773202 5.918498 5.569858 17 S 3.922580 4.418968 5.703076 5.703076 4.418967 18 O 5.134064 5.518339 7.039094 7.039094 5.518338 19 O 3.956295 4.450563 5.358023 5.358022 4.450561 11 12 13 14 15 11 C 0.000000 12 H 1.085711 0.000000 13 H 1.083723 1.796670 0.000000 14 C 2.860374 2.721535 3.924305 0.000000 15 H 2.721535 2.177332 3.749228 1.085711 0.000000 16 H 3.924305 3.749228 4.973375 1.083723 1.796670 17 S 2.426168 2.477707 3.029683 2.426169 2.477707 18 O 3.139940 2.716244 3.621177 3.139941 2.716245 19 O 3.257441 3.665828 3.661666 3.257441 3.665828 16 17 18 19 16 H 0.000000 17 S 3.029685 0.000000 18 O 3.621179 1.422536 0.000000 19 O 3.661668 1.419955 2.580542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745203 0.6972194 0.6516934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1098130707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318118147368E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.08D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052632 -0.000357817 -0.000336984 2 6 -0.000052620 0.000357817 -0.000336982 3 6 0.000141426 0.000160152 0.000195508 4 6 0.000024309 0.000083744 0.000164052 5 6 0.000024310 -0.000083752 0.000164060 6 6 0.000141409 -0.000160152 0.000195495 7 1 0.000020850 0.000013893 0.000035850 8 1 0.000002398 -0.000010721 0.000024788 9 1 0.000002400 0.000010718 0.000024789 10 1 0.000020847 -0.000013890 0.000035846 11 6 0.002754990 -0.002283733 -0.003676108 12 1 0.000011537 -0.000082118 0.000244945 13 1 0.000408099 -0.000217221 -0.000587570 14 6 0.002754962 0.002283748 -0.003676121 15 1 0.000011527 0.000082104 0.000244942 16 1 0.000408090 0.000217221 -0.000587564 17 16 -0.006247550 0.000000001 0.006827232 18 8 -0.000712378 0.000000004 -0.000608568 19 8 0.000338026 0.000000002 0.001652390 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827232 RMS 0.001589363 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 = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030176697 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # 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 0.695175 -0.736693 -0.670347 2 6 0 0.695175 0.736694 -0.670347 3 6 0 1.848321 1.415247 -0.075617 4 6 0 2.895701 0.726585 0.427622 5 6 0 2.895701 -0.726586 0.427621 6 6 0 1.848320 -1.415247 -0.075617 7 1 0 1.830046 2.505299 -0.074965 8 1 0 3.763950 1.230756 0.850877 9 1 0 3.763949 -1.230757 0.850877 10 1 0 1.830045 -2.505299 -0.074966 11 6 0 -0.406652 -1.438092 -1.049821 12 1 0 -1.151670 -1.088952 -1.757614 13 1 0 -0.509909 -2.497321 -0.846070 14 6 0 -0.406651 1.438094 -1.049820 15 1 0 -1.151670 1.088954 -1.757613 16 1 0 -0.509908 2.497322 -0.846069 17 16 0 -1.792556 0.000000 0.377939 18 8 0 -3.088249 0.000000 -0.205604 19 8 0 -1.375403 -0.000001 1.733375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473387 0.000000 3 C 2.512827 1.464201 0.000000 4 C 2.861649 2.459258 1.350744 0.000000 5 C 2.459258 2.861649 2.436740 1.453171 0.000000 6 C 1.464201 2.512827 2.830494 2.436740 1.350744 7 H 3.486104 2.184118 1.090205 2.133550 3.439955 8 H 3.949983 3.460578 2.135899 1.089583 2.182702 9 H 3.460578 3.949983 3.395491 2.182702 1.089583 10 H 2.184118 3.486104 3.920588 3.439955 2.133550 11 C 1.360141 2.467330 3.765039 4.215946 3.687087 12 H 2.171882 2.815310 4.254418 4.944961 4.613868 13 H 2.140775 3.455714 4.632822 4.859428 4.044252 14 C 2.467330 1.360141 2.456521 3.687087 4.215946 15 H 2.815310 2.171882 3.454783 4.613868 4.944961 16 H 3.455714 2.140775 2.706608 4.044252 4.859428 17 S 2.798290 2.798290 3.932508 4.744486 4.744486 18 O 3.882396 3.882397 5.137076 6.061069 6.061069 19 O 3.256975 3.256975 3.958253 4.524958 4.524958 6 7 8 9 10 6 C 0.000000 7 H 3.920588 0.000000 8 H 3.395492 2.494319 0.000000 9 H 2.135899 4.307584 2.461514 0.000000 10 H 1.090205 5.010597 4.307584 2.494319 0.000000 11 C 2.456521 4.637186 5.303709 4.587979 2.663096 12 H 3.454783 4.963927 6.028980 5.566655 3.705127 13 H 2.706608 5.576396 5.919803 4.769663 2.463747 14 C 3.765039 2.663096 4.587979 5.303709 4.637186 15 H 4.254418 3.705127 5.566655 6.028980 4.963927 16 H 4.632822 2.463747 4.769662 5.919803 5.576396 17 S 3.932508 4.427741 5.710796 5.710796 4.427740 18 O 5.137075 5.521161 7.041559 7.041558 5.521159 19 O 3.958252 4.452136 5.357846 5.357845 4.452135 11 12 13 14 15 11 C 0.000000 12 H 1.085321 0.000000 13 H 1.083578 1.796183 0.000000 14 C 2.876186 2.728000 3.942038 0.000000 15 H 2.728000 2.177906 3.755547 1.085321 0.000000 16 H 3.942038 3.755547 4.994643 1.083578 1.796183 17 S 2.455064 2.481358 3.062678 2.455065 2.481358 18 O 3.157812 2.710146 3.646183 3.157813 2.710146 19 O 3.279141 3.663724 3.693132 3.279142 3.663724 16 17 18 19 16 H 0.000000 17 S 3.062679 0.000000 18 O 3.646184 1.421036 0.000000 19 O 3.693133 1.418176 2.587176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592969 0.6951108 0.6502219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7978430149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238056040706E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081073 -0.000411713 -0.000429438 2 6 -0.000081075 0.000411724 -0.000429437 3 6 0.000208518 0.000147288 0.000221219 4 6 0.000027834 0.000103858 0.000216519 5 6 0.000027832 -0.000103865 0.000216520 6 6 0.000208514 -0.000147287 0.000221213 7 1 0.000022962 0.000012952 0.000043099 8 1 0.000000783 -0.000010509 0.000036467 9 1 0.000000783 0.000010508 0.000036467 10 1 0.000022962 -0.000012952 0.000043099 11 6 0.003402492 -0.002601267 -0.004500147 12 1 0.000007613 -0.000089768 0.000217897 13 1 0.000514688 -0.000252994 -0.000739444 14 6 0.003402476 0.002601261 -0.004500147 15 1 0.000007613 0.000089767 0.000217896 16 1 0.000514686 0.000252995 -0.000739445 17 16 -0.007668224 -0.000000004 0.008437509 18 8 -0.000876204 0.000000005 -0.000698078 19 8 0.000336822 0.000000002 0.002128230 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437509 RMS 0.001946735 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 = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016379180 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 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 0.694543 -0.738196 -0.671803 2 6 0 0.694543 0.738196 -0.671803 3 6 0 1.849185 1.415583 -0.074869 4 6 0 2.895679 0.727074 0.428252 5 6 0 2.895678 -0.727074 0.428252 6 6 0 1.849185 -1.415583 -0.074869 7 1 0 1.830785 2.505696 -0.073492 8 1 0 3.763982 1.230487 0.852291 9 1 0 3.763981 -1.230488 0.852290 10 1 0 1.830784 -2.505696 -0.073493 11 6 0 -0.395811 -1.445489 -1.063236 12 1 0 -1.154317 -1.089963 -1.752675 13 1 0 -0.491710 -2.507586 -0.871915 14 6 0 -0.395810 1.445491 -1.063235 15 1 0 -1.154317 1.089965 -1.752674 16 1 0 -0.491709 2.507587 -0.871913 17 16 0 -1.801196 0.000000 0.387493 18 8 0 -3.090269 0.000000 -0.207122 19 8 0 -1.374752 -0.000001 1.738310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476392 0.000000 3 C 2.515610 1.465736 0.000000 4 C 2.863937 2.460740 1.349935 0.000000 5 C 2.460740 2.863937 2.437059 1.454148 0.000000 6 C 1.465736 2.515610 2.831166 2.437059 1.349935 7 H 3.488818 2.184737 1.090269 2.132896 3.440428 8 H 3.952218 3.462176 2.135493 1.089580 2.183072 9 H 3.462176 3.952218 3.395255 2.183072 1.089580 10 H 2.184737 3.488818 3.921322 3.440428 2.132896 11 C 1.357334 2.471958 3.768635 4.216452 3.684367 12 H 2.170325 2.815802 4.256034 4.945759 4.614174 13 H 2.139622 3.461552 4.637492 4.860850 4.041665 14 C 2.471958 1.357334 2.453114 3.684367 4.216452 15 H 2.815802 2.170325 3.455733 4.614174 4.945759 16 H 3.461552 2.139622 2.703246 4.041665 4.860850 17 S 2.809939 2.809939 3.942453 4.752992 4.752991 18 O 3.884026 3.884027 5.139997 6.063324 6.063324 19 O 3.261220 3.261221 3.960463 4.525645 4.525645 6 7 8 9 10 6 C 0.000000 7 H 3.921322 0.000000 8 H 3.395255 2.494089 0.000000 9 H 2.135493 4.307365 2.460975 0.000000 10 H 1.090269 5.011392 4.307365 2.494089 0.000000 11 C 2.453114 4.642110 5.304146 4.584685 2.657320 12 H 3.455733 4.965809 6.029926 5.567338 3.706047 13 H 2.703247 5.582513 5.920894 4.766002 2.455903 14 C 3.768635 2.657320 4.584685 5.304146 4.642110 15 H 4.256034 3.706046 5.567338 6.029926 4.965809 16 H 4.637491 2.455903 4.766001 5.920894 5.582513 17 S 3.942453 4.436475 5.718509 5.718508 4.436474 18 O 5.139997 5.523870 7.043948 7.043948 5.523869 19 O 3.960462 4.453831 5.357771 5.357771 4.453829 11 12 13 14 15 11 C 0.000000 12 H 1.084923 0.000000 13 H 1.083443 1.795673 0.000000 14 C 2.890980 2.734810 3.958865 0.000000 15 H 2.734810 2.179928 3.762600 1.084923 0.000000 16 H 3.958865 3.762600 5.015173 1.083443 1.795673 17 S 2.483780 2.487326 3.096587 2.483781 2.487326 18 O 3.175292 2.706411 3.671845 3.175292 2.706411 19 O 3.300973 3.663821 3.725724 3.300974 3.663821 16 17 18 19 16 H 0.000000 17 S 3.096587 0.000000 18 O 3.671846 1.419604 0.000000 19 O 3.725725 1.416531 2.593782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442858 0.6929156 0.6487669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831322975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146250645037E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048705 -0.000396866 -0.000487293 2 6 -0.000048706 0.000396873 -0.000487292 3 6 0.000241515 0.000113936 0.000211554 4 6 0.000040114 0.000096480 0.000264025 5 6 0.000040113 -0.000096486 0.000264025 6 6 0.000241513 -0.000113935 0.000211551 7 1 0.000022649 0.000010057 0.000046224 8 1 -0.000001736 -0.000009263 0.000046639 9 1 -0.000001736 0.000009263 0.000046639 10 1 0.000022648 -0.000010056 0.000046223 11 6 0.003696821 -0.002621180 -0.004948626 12 1 0.000020965 -0.000096673 0.000166467 13 1 0.000577217 -0.000255151 -0.000832195 14 6 0.003696813 0.002621179 -0.004948626 15 1 0.000020964 0.000096670 0.000166467 16 1 0.000577215 0.000255151 -0.000832195 17 16 -0.008398885 0.000000000 0.009317511 18 8 -0.000956250 0.000000002 -0.000692370 19 8 0.000257471 0.000000000 0.002441272 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317511 RMS 0.002128684 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 = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011093443 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # OF POINTS ALONG THE PATH = 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 0.694215 -0.739432 -0.673277 2 6 0 0.694215 0.739432 -0.673277 3 6 0 1.850016 1.415811 -0.074238 4 6 0 2.895720 0.727454 0.428985 5 6 0 2.895720 -0.727455 0.428985 6 6 0 1.850015 -1.415811 -0.074238 7 1 0 1.831467 2.505973 -0.072031 8 1 0 3.763916 1.230266 0.853933 9 1 0 3.763915 -1.230267 0.853932 10 1 0 1.831466 -2.505973 -0.072032 11 6 0 -0.385219 -1.452302 -1.076860 12 1 0 -1.155703 -1.091413 -1.749407 13 1 0 -0.473004 -2.517267 -0.898765 14 6 0 -0.385219 1.452303 -1.076859 15 1 0 -1.155703 1.091415 -1.749406 16 1 0 -0.473003 2.517269 -0.898763 17 16 0 -1.809876 0.000000 0.397178 18 8 0 -3.092284 0.000000 -0.208479 19 8 0 -1.374356 -0.000001 1.743497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.517895 1.467042 0.000000 4 C 2.865896 2.462062 1.349283 0.000000 5 C 2.462062 2.865896 2.437277 1.454909 0.000000 6 C 1.467042 2.517895 2.831622 2.437277 1.349283 7 H 3.491058 2.185292 1.090322 2.132318 3.440742 8 H 3.954130 3.463574 2.135167 1.089570 2.183350 9 H 3.463574 3.954130 3.395031 2.183350 1.089570 10 H 2.185292 3.491058 3.921828 3.440742 2.132318 11 C 1.355080 2.476239 3.771949 4.217045 3.682055 12 H 2.168903 2.816425 4.257548 4.946483 4.614313 13 H 2.138678 3.466892 4.641699 4.862040 4.039139 14 C 2.476239 1.355080 2.450072 3.682055 4.217045 15 H 2.816425 2.168903 3.456265 4.614313 4.946483 16 H 3.466892 2.138678 2.699901 4.039139 4.862040 17 S 2.821897 2.821897 3.952412 4.761600 4.761599 18 O 3.885920 3.885920 5.142847 6.065620 6.065619 19 O 3.265967 3.265968 3.962986 4.526663 4.526662 6 7 8 9 10 6 C 0.000000 7 H 3.921828 0.000000 8 H 3.395031 2.493831 0.000000 9 H 2.135167 4.307116 2.460533 0.000000 10 H 1.090322 5.011945 4.307116 2.493831 0.000000 11 C 2.450072 4.646646 5.304663 4.581765 2.652092 12 H 3.456265 4.967691 6.030773 5.567701 3.706446 13 H 2.699901 5.588113 5.921776 4.762331 2.448304 14 C 3.771949 2.652092 4.581765 5.304663 4.646646 15 H 4.257548 3.706446 5.567701 6.030773 4.967692 16 H 4.641699 2.448304 4.762331 5.921776 5.588113 17 S 3.952411 4.445158 5.726197 5.726196 4.445157 18 O 5.142846 5.526467 7.046258 7.046257 5.526466 19 O 3.962985 4.455709 5.357865 5.357864 4.455707 11 12 13 14 15 11 C 0.000000 12 H 1.084530 0.000000 13 H 1.083317 1.795197 0.000000 14 C 2.904605 2.741616 3.974533 0.000000 15 H 2.741616 2.182828 3.769915 1.084530 0.000000 16 H 3.974533 3.769915 5.034536 1.083317 1.795197 17 S 2.512293 2.495386 3.131027 2.512293 2.495386 18 O 3.192408 2.704808 3.697805 3.192408 2.704809 19 O 3.322948 3.665974 3.759071 3.322948 3.665974 16 17 18 19 16 H 0.000000 17 S 3.131028 0.000000 18 O 3.697806 1.418236 0.000000 19 O 3.759072 1.415010 2.600286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295224 0.6906364 0.6473348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674320411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493550585020E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016928 -0.000349911 -0.000533080 2 6 0.000016928 0.000349916 -0.000533079 3 6 0.000255220 0.000074684 0.000185831 4 6 0.000053362 0.000078819 0.000306049 5 6 0.000053361 -0.000078822 0.000306050 6 6 0.000255219 -0.000074684 0.000185827 7 1 0.000021152 0.000006564 0.000046267 8 1 -0.000004504 -0.000007573 0.000055059 9 1 -0.000004504 0.000007573 0.000055059 10 1 0.000021151 -0.000006564 0.000046266 11 6 0.003762048 -0.002451513 -0.005135806 12 1 0.000042386 -0.000097602 0.000107348 13 1 0.000601931 -0.000234623 -0.000875649 14 6 0.003762041 0.002451512 -0.005135804 15 1 0.000042386 0.000097601 0.000107348 16 1 0.000601929 0.000234624 -0.000875649 17 16 -0.008638786 -0.000000001 0.009674515 18 8 -0.000979503 0.000000002 -0.000618258 19 8 0.000121255 0.000000000 0.002631706 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674515 RMS 0.002189453 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 = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585252 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # OF POINTS ALONG THE PATH = 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 0.694185 -0.740444 -0.674835 2 6 0 0.694185 0.740444 -0.674835 3 6 0 1.850831 1.415942 -0.073708 4 6 0 2.895811 0.727751 0.429829 5 6 0 2.895810 -0.727751 0.429829 6 6 0 1.850830 -1.415942 -0.073708 7 1 0 1.832099 2.506141 -0.070600 8 1 0 3.763754 1.230091 0.855812 9 1 0 3.763753 -1.230093 0.855812 10 1 0 1.832098 -2.506141 -0.070600 11 6 0 -0.374832 -1.458468 -1.090700 12 1 0 -1.155930 -1.093032 -1.747759 13 1 0 -0.454066 -2.526186 -0.926345 14 6 0 -0.374832 1.458469 -1.090699 15 1 0 -1.155930 1.093034 -1.747758 16 1 0 -0.454065 2.526187 -0.926343 17 16 0 -1.818571 0.000000 0.406982 18 8 0 -3.094296 0.000000 -0.209631 19 8 0 -1.374279 -0.000001 1.748946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480888 0.000000 3 C 2.519759 1.468156 0.000000 4 C 2.867583 2.463250 1.348755 0.000000 5 C 2.463250 2.867583 2.437407 1.455502 0.000000 6 C 1.468156 2.519759 2.831885 2.437407 1.348755 7 H 3.492888 2.185780 1.090364 2.131803 3.440926 8 H 3.955773 3.464807 2.134905 1.089556 2.183560 9 H 3.464807 3.955773 3.394816 2.183560 1.089556 10 H 2.185780 3.492888 3.922130 3.440926 2.131803 11 C 1.353255 2.480112 3.774928 4.217661 3.680089 12 H 2.167581 2.817042 4.258874 4.947094 4.614316 13 H 2.137899 3.471687 4.645418 4.863022 4.036737 14 C 2.480112 1.353255 2.447377 3.680089 4.217661 15 H 2.817042 2.167581 3.456490 4.614316 4.947094 16 H 3.471687 2.137899 2.696697 4.036737 4.863022 17 S 2.834171 2.834172 3.962381 4.770277 4.770276 18 O 3.888092 3.888092 5.145643 6.067941 6.067941 19 O 3.271316 3.271317 3.965891 4.528063 4.528063 6 7 8 9 10 6 C 0.000000 7 H 3.922130 0.000000 8 H 3.394816 2.493558 0.000000 9 H 2.134905 4.306851 2.460184 0.000000 10 H 1.090364 5.012283 4.306851 2.493558 0.000000 11 C 2.447377 4.650729 5.305200 4.579187 2.647407 12 H 3.456490 4.969429 6.031481 5.567822 3.706487 13 H 2.696697 5.593136 5.922474 4.758775 2.441157 14 C 3.774928 2.647407 4.579187 5.305200 4.650729 15 H 4.258874 3.706487 5.567822 6.031481 4.969430 16 H 4.645418 2.441157 4.758774 5.922474 5.593136 17 S 3.962381 4.453788 5.733840 5.733840 4.453787 18 O 5.145643 5.528964 7.048485 7.048484 5.528963 19 O 3.965890 4.457842 5.358189 5.358188 4.457840 11 12 13 14 15 11 C 0.000000 12 H 1.084151 0.000000 13 H 1.083195 1.794788 0.000000 14 C 2.916937 2.748090 3.988830 0.000000 15 H 2.748090 2.186066 3.777047 1.084151 0.000000 16 H 3.988830 3.777047 5.052372 1.083195 1.794788 17 S 2.540583 2.505339 3.165636 2.540584 2.505339 18 O 3.209189 2.705147 3.723722 3.209190 2.705147 19 O 3.345087 3.670060 3.792833 3.345088 3.670060 16 17 18 19 16 H 0.000000 17 S 3.165637 0.000000 18 O 3.723723 1.416928 0.000000 19 O 3.792834 1.413599 2.606623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150232 0.6882729 0.6459292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8518533546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480880540749E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099381 -0.000293298 -0.000579321 2 6 0.000099381 0.000293302 -0.000579320 3 6 0.000259119 0.000038557 0.000154541 4 6 0.000063085 0.000059803 0.000342658 5 6 0.000063085 -0.000059805 0.000342657 6 6 0.000259118 -0.000038556 0.000154539 7 1 0.000019188 0.000003306 0.000044239 8 1 -0.000007261 -0.000005827 0.000061913 9 1 -0.000007261 0.000005827 0.000061913 10 1 0.000019187 -0.000003306 0.000044239 11 6 0.003681519 -0.002168913 -0.005139615 12 1 0.000065119 -0.000090642 0.000048642 13 1 0.000596280 -0.000200418 -0.000879599 14 6 0.003681514 0.002168913 -0.005139613 15 1 0.000065119 0.000090641 0.000048642 16 1 0.000596279 0.000200418 -0.000879599 17 16 -0.008533585 -0.000000001 0.009660241 18 8 -0.000965909 0.000000001 -0.000497865 19 8 -0.000053359 -0.000000001 0.002730708 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660241 RMS 0.002167578 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= -0.0001838064 Current lowest Hessian eigenvalue = 0.0000546845 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306950 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # OF POINTS ALONG THE PATH = 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 0.694465 -0.741267 -0.676546 2 6 0 0.694466 0.741268 -0.676546 3 6 0 1.851646 1.415993 -0.073266 4 6 0 2.895937 0.727982 0.430797 5 6 0 2.895937 -0.727982 0.430796 6 6 0 1.851646 -1.415993 -0.073266 7 1 0 1.832691 2.506220 -0.069212 8 1 0 3.763492 1.229960 0.857948 9 1 0 3.763492 -1.229961 0.857948 10 1 0 1.832690 -2.506220 -0.069212 11 6 0 -0.364619 -1.463933 -1.104766 12 1 0 -1.155077 -1.094570 -1.747687 13 1 0 -0.435172 -2.534196 -0.954388 14 6 0 -0.364619 1.463934 -1.104765 15 1 0 -1.155077 1.094572 -1.747686 16 1 0 -0.435171 2.534197 -0.954387 17 16 0 -1.827259 0.000000 0.416894 18 8 0 -3.096308 0.000000 -0.210532 19 8 0 -1.374589 -0.000001 1.754673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521267 1.469104 0.000000 4 C 2.869038 2.464317 1.348325 0.000000 5 C 2.464317 2.869038 2.437468 1.455964 0.000000 6 C 1.469104 2.521267 2.831986 2.437468 1.348325 7 H 3.494365 2.186199 1.090399 2.131345 3.441012 8 H 3.957188 3.465893 2.134695 1.089538 2.183724 9 H 3.465893 3.957188 3.394611 2.183724 1.089538 10 H 2.186199 3.494365 3.922261 3.441012 2.131345 11 C 1.351768 2.483535 3.777539 4.218255 3.678424 12 H 2.166327 2.817526 4.259929 4.947545 4.614205 13 H 2.137257 3.475909 4.648646 4.863829 4.034529 14 C 2.483535 1.351768 2.445019 3.678424 4.218254 15 H 2.817526 2.166327 3.456498 4.614205 4.947545 16 H 3.475909 2.137257 2.693750 4.034529 4.863828 17 S 2.846784 2.846785 3.972359 4.778989 4.778988 18 O 3.890580 3.890580 5.148411 6.070277 6.070277 19 O 3.277390 3.277390 3.969256 4.529900 4.529900 6 7 8 9 10 6 C 0.000000 7 H 3.922261 0.000000 8 H 3.394611 2.493283 0.000000 9 H 2.134695 4.306584 2.459920 0.000000 10 H 1.090399 5.012440 4.306584 2.493283 0.000000 11 C 2.445019 4.654316 5.305715 4.576930 2.643274 12 H 3.456498 4.970888 6.032006 5.567763 3.706317 13 H 2.693750 5.597547 5.923024 4.755456 2.434649 14 C 3.777539 2.643274 4.576930 5.305715 4.654316 15 H 4.259929 3.706317 5.567763 6.032006 4.970888 16 H 4.648646 2.434649 4.755456 5.923024 5.597547 17 S 3.972359 4.462362 5.741414 5.741413 4.462360 18 O 5.148410 5.531378 7.050625 7.050625 5.531377 19 O 3.969255 4.460307 5.358805 5.358805 4.460305 11 12 13 14 15 11 C 0.000000 12 H 1.083790 0.000000 13 H 1.083076 1.794467 0.000000 14 C 2.927867 2.753928 4.001579 0.000000 15 H 2.753928 2.189142 3.783588 1.083790 0.000000 16 H 4.001580 3.783589 5.068394 1.083076 1.794467 17 S 2.568631 2.517007 3.200074 2.568631 2.517007 18 O 3.225659 2.707269 3.749282 3.225660 2.707269 19 O 3.367421 3.675975 3.826704 3.367422 3.675975 16 17 18 19 16 H 0.000000 17 S 3.200074 0.000000 18 O 3.749284 1.415680 0.000000 19 O 3.826705 1.412290 2.612728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007923 0.6858237 0.6445518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5370521535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143027140405E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190110 -0.000238121 -0.000631135 2 6 0.000190110 0.000238123 -0.000631134 3 6 0.000258545 0.000010419 0.000122220 4 6 0.000067229 0.000043112 0.000374421 5 6 0.000067229 -0.000043114 0.000374421 6 6 0.000258545 -0.000010419 0.000122218 7 1 0.000017160 0.000000720 0.000040930 8 1 -0.000009962 -0.000004269 0.000067576 9 1 -0.000009962 0.000004269 0.000067576 10 1 0.000017160 -0.000000720 0.000040930 11 6 0.003508799 -0.001828157 -0.005014956 12 1 0.000085835 -0.000076577 -0.000005323 13 1 0.000567721 -0.000159814 -0.000853433 14 6 0.003508795 0.001828157 -0.005014954 15 1 0.000085835 0.000076577 -0.000005323 16 1 0.000567720 0.000159814 -0.000853434 17 16 -0.008190171 0.000000000 0.009385730 18 8 -0.000930092 0.000000001 -0.000349088 19 8 -0.000250604 -0.000000001 0.002762758 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385730 RMS 0.002090463 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 = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531637 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # 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 0.695082 -0.741934 -0.678483 2 6 0 0.695083 0.741935 -0.678483 3 6 0 1.852479 1.415983 -0.072906 4 6 0 2.896083 0.728162 0.431904 5 6 0 2.896083 -0.728163 0.431904 6 6 0 1.852479 -1.415983 -0.072907 7 1 0 1.833252 2.506229 -0.067876 8 1 0 3.763121 1.229864 0.860374 9 1 0 3.763121 -1.229865 0.860374 10 1 0 1.833250 -2.506229 -0.067876 11 6 0 -0.354564 -1.468653 -1.119057 12 1 0 -1.153205 -1.095801 -1.749155 13 1 0 -0.416586 -2.541190 -0.982634 14 6 0 -0.354563 1.468655 -1.119056 15 1 0 -1.153205 1.095803 -1.749154 16 1 0 -0.416585 2.541191 -0.982633 17 16 0 -1.835912 0.000000 0.426899 18 8 0 -3.098328 0.000000 -0.211137 19 8 0 -1.375358 -0.000001 1.760698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.522478 1.469908 0.000000 4 C 2.870287 2.465269 1.347976 0.000000 5 C 2.465269 2.870287 2.437479 1.456325 0.000000 6 C 1.469908 2.522478 2.831966 2.437479 1.347976 7 H 3.495545 2.186550 1.090427 2.130941 3.441029 8 H 3.958400 3.466845 2.134527 1.089516 2.183852 9 H 3.466845 3.958400 3.394418 2.183852 1.089516 10 H 2.186550 3.495545 3.922262 3.441029 2.130941 11 C 1.350549 2.486476 3.779761 4.218789 3.677024 12 H 2.165116 2.817762 4.260635 4.947787 4.613991 13 H 2.136735 3.479544 4.651395 4.864500 4.032587 14 C 2.486476 1.350549 2.442998 3.677024 4.218789 15 H 2.817762 2.165116 3.456365 4.613991 4.947787 16 H 3.479544 2.136735 2.691161 4.032587 4.864500 17 S 2.859767 2.859767 3.982341 4.787695 4.787695 18 O 3.893436 3.893436 5.151175 6.072618 6.072618 19 O 3.284325 3.284326 3.973166 4.532232 4.532231 6 7 8 9 10 6 C 0.000000 7 H 3.922262 0.000000 8 H 3.394418 2.493021 0.000000 9 H 2.134527 4.306325 2.459729 0.000000 10 H 1.090427 5.012457 4.306325 2.493021 0.000000 11 C 2.442998 4.657382 5.306173 4.574985 2.639711 12 H 3.456365 4.971946 6.032299 5.567573 3.706065 13 H 2.691161 5.601338 5.923468 4.752494 2.428944 14 C 3.779761 2.639711 4.574985 5.306173 4.657382 15 H 4.260635 3.706065 5.567573 6.032299 4.971946 16 H 4.651395 2.428944 4.752494 5.923468 5.601338 17 S 3.982340 4.470877 5.748881 5.748881 4.470876 18 O 5.151175 5.533731 7.052673 7.052672 5.533730 19 O 3.973165 4.463188 5.359769 5.359768 4.463186 11 12 13 14 15 11 C 0.000000 12 H 1.083453 0.000000 13 H 1.082955 1.794244 0.000000 14 C 2.937308 2.758856 4.012644 0.000000 15 H 2.758856 2.191605 3.789179 1.083453 0.000000 16 H 4.012644 3.789179 5.082381 1.082955 1.794244 17 S 2.596403 2.530233 3.234024 2.596404 2.530233 18 O 3.241836 2.711048 3.774201 3.241837 2.711049 19 O 3.389977 3.683640 3.860409 3.389978 3.683640 16 17 18 19 16 H 0.000000 17 S 3.234025 0.000000 18 O 3.774202 1.414491 0.000000 19 O 3.860410 1.411074 2.618542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868265 0.6832872 0.6432033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2233540617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233485056697E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283568 -0.000189218 -0.000689090 2 6 0.000283568 0.000189220 -0.000689090 3 6 0.000256529 -0.000007961 0.000090133 4 6 0.000065074 0.000029925 0.000402065 5 6 0.000065074 -0.000029926 0.000402064 6 6 0.000256528 0.000007961 0.000090131 7 1 0.000015335 -0.000001042 0.000036843 8 1 -0.000012683 -0.000003033 0.000072437 9 1 -0.000012683 0.000003033 0.000072437 10 1 0.000015335 0.000001042 0.000036842 11 6 0.003279792 -0.001468640 -0.004801190 12 1 0.000102900 -0.000057345 -0.000052313 13 1 0.000523247 -0.000118336 -0.000805620 14 6 0.003279789 0.001468641 -0.004801188 15 1 0.000102900 0.000057345 -0.000052313 16 1 0.000523246 0.000118336 -0.000805620 17 16 -0.007687743 0.000000000 0.008933004 18 8 -0.000882502 0.000000000 -0.000186167 19 8 -0.000457274 -0.000000001 0.002746636 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933004 RMS 0.001977868 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 = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030281 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95407 # 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 0.696070 -0.742469 -0.680722 2 6 0 0.696071 0.742470 -0.680721 3 6 0 1.853347 1.415933 -0.072631 4 6 0 2.896232 0.728304 0.433171 5 6 0 2.896231 -0.728305 0.433170 6 6 0 1.853346 -1.415933 -0.072631 7 1 0 1.833795 2.506189 -0.066606 8 1 0 3.762622 1.229796 0.863134 9 1 0 3.762622 -1.229797 0.863134 10 1 0 1.833794 -2.506189 -0.066607 11 6 0 -0.344661 -1.472593 -1.133562 12 1 0 -1.150365 -1.096532 -1.752128 13 1 0 -0.398557 -2.547095 -1.010831 14 6 0 -0.344661 1.472595 -1.133561 15 1 0 -1.150365 1.096534 -1.752127 16 1 0 -0.398556 2.547096 -1.010829 17 16 0 -1.844496 0.000000 0.436976 18 8 0 -3.100366 0.000000 -0.211399 19 8 0 -1.376662 -0.000001 1.767046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484939 0.000000 3 C 2.523443 1.470583 0.000000 4 C 2.871348 2.466103 1.347694 0.000000 5 C 2.466103 2.871348 2.437458 1.456609 0.000000 6 C 1.470583 2.523443 2.831866 2.437458 1.347694 7 H 3.496475 2.186838 1.090448 2.130592 3.441003 8 H 3.959427 3.467667 2.134394 1.089493 2.183956 9 H 3.467667 3.959427 3.394242 2.183956 1.089493 10 H 2.186838 3.496475 3.922176 3.441003 2.130592 11 C 1.349544 2.488914 3.781587 4.219240 3.675867 12 H 2.163930 2.817652 4.260924 4.947777 4.613682 13 H 2.136318 3.482588 4.653696 4.865081 4.030976 14 C 2.488914 1.349544 2.441315 3.675867 4.219240 15 H 2.817652 2.163930 3.456154 4.613682 4.947777 16 H 3.482588 2.136318 2.689017 4.030976 4.865081 17 S 2.873149 2.873149 3.992318 4.796347 4.796346 18 O 3.896723 3.896723 5.153968 6.074955 6.074955 19 O 3.292270 3.292271 3.977717 4.535115 4.535115 6 7 8 9 10 6 C 0.000000 7 H 3.922176 0.000000 8 H 3.394242 2.492784 0.000000 9 H 2.134394 4.306087 2.459594 0.000000 10 H 1.090448 5.012378 4.306087 2.492784 0.000000 11 C 2.441315 4.659912 5.306551 4.573349 2.636737 12 H 3.456154 4.972504 6.032316 5.567296 3.705849 13 H 2.689017 5.604520 5.923856 4.749992 2.424175 14 C 3.781587 2.636737 4.573349 5.306551 4.659912 15 H 4.260924 3.705849 5.567296 6.032316 4.972504 16 H 4.653696 2.424175 4.749992 5.923856 5.604520 17 S 3.992318 4.479331 5.756195 5.756195 4.479330 18 O 5.153968 5.536054 7.054617 7.054617 5.536053 19 O 3.977716 4.466576 5.361128 5.361127 4.466574 11 12 13 14 15 11 C 0.000000 12 H 1.083145 0.000000 13 H 1.082831 1.794121 0.000000 14 C 2.945188 2.762643 4.021924 0.000000 15 H 2.762643 2.193065 3.793516 1.083145 0.000000 16 H 4.021924 3.793516 5.094192 1.082831 1.794121 17 S 2.623857 2.544873 3.267197 2.623857 2.544873 18 O 3.257733 2.716382 3.798231 3.257734 2.716383 19 O 3.412782 3.692990 3.893710 3.412783 3.692990 16 17 18 19 16 H 0.000000 17 S 3.267198 0.000000 18 O 3.798232 1.413364 0.000000 19 O 3.893711 1.409949 2.624004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731178 0.6806624 0.6418835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108617532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318275794120E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375071 -0.000148176 -0.000750912 2 6 0.000375071 0.000148178 -0.000750911 3 6 0.000254805 -0.000017005 0.000057861 4 6 0.000056673 0.000020278 0.000426295 5 6 0.000056672 -0.000020280 0.000426295 6 6 0.000254805 0.000017005 0.000057860 7 1 0.000013886 -0.000002001 0.000032192 8 1 -0.000015517 -0.000002157 0.000076800 9 1 -0.000015517 0.000002156 0.000076800 10 1 0.000013886 0.000002001 0.000032192 11 6 0.003019687 -0.001118770 -0.004527526 12 1 0.000115672 -0.000035396 -0.000091166 13 1 0.000469121 -0.000079894 -0.000743546 14 6 0.003019684 0.001118771 -0.004527525 15 1 0.000115672 0.000035396 -0.000091166 16 1 0.000469120 0.000079895 -0.000743546 17 16 -0.007085986 -0.000000002 0.008363948 18 8 -0.000830344 0.000000001 -0.000020355 19 8 -0.000662459 -0.000000001 0.002696408 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363948 RMS 0.001844306 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 = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660177 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19833 # 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 0.697466 -0.742894 -0.683336 2 6 0 0.697466 0.742895 -0.683336 3 6 0 1.854267 1.415866 -0.072451 4 6 0 2.896362 0.728417 0.434619 5 6 0 2.896361 -0.728418 0.434619 6 6 0 1.854266 -1.415866 -0.072452 7 1 0 1.834339 2.506123 -0.065426 8 1 0 3.761968 1.229748 0.866287 9 1 0 3.761967 -1.229750 0.866286 10 1 0 1.834338 -2.506123 -0.065426 11 6 0 -0.334917 -1.475734 -1.148257 12 1 0 -1.146606 -1.096607 -1.756558 13 1 0 -0.381308 -2.551881 -1.038733 14 6 0 -0.334917 1.475736 -1.148255 15 1 0 -1.146606 1.096609 -1.756557 16 1 0 -0.381307 2.551882 -1.038732 17 16 0 -1.852971 0.000000 0.447098 18 8 0 -3.102434 0.000000 -0.211269 19 8 0 -1.378576 -0.000001 1.773741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524205 1.471142 0.000000 4 C 2.872233 2.466815 1.347467 0.000000 5 C 2.466815 2.872233 2.437424 1.456835 0.000000 6 C 1.471142 2.524205 2.831732 2.437424 1.347467 7 H 3.497200 2.187069 1.090462 2.130299 3.440958 8 H 3.960281 3.468361 2.134290 1.089470 2.184039 9 H 3.468361 3.960281 3.394088 2.184039 1.089470 10 H 2.187069 3.497200 3.922046 3.440958 2.130299 11 C 1.348711 2.490839 3.783019 4.219590 3.674934 12 H 2.162758 2.817122 4.260748 4.947480 4.613286 13 H 2.135999 3.485054 4.655589 4.865618 4.029751 14 C 2.490839 1.348711 2.439972 3.674934 4.219590 15 H 2.817122 2.162758 3.455919 4.613286 4.947480 16 H 3.485054 2.135999 2.687381 4.029751 4.865618 17 S 2.886954 2.886954 4.002277 4.804885 4.804884 18 O 3.900510 3.900510 5.156823 6.077278 6.077278 19 O 3.301373 3.301374 3.983011 4.538605 4.538604 6 7 8 9 10 6 C 0.000000 7 H 3.922046 0.000000 8 H 3.394088 2.492584 0.000000 9 H 2.134290 4.305878 2.459498 0.000000 10 H 1.090462 5.012247 4.305878 2.492584 0.000000 11 C 2.439972 4.661908 5.306834 4.572019 2.634367 12 H 3.455919 4.972487 6.032027 5.566968 3.705765 13 H 2.687381 5.607122 5.924234 4.748037 2.420435 14 C 3.783019 2.634367 4.572019 5.306834 4.661908 15 H 4.260748 3.705765 5.566969 6.032027 4.972487 16 H 4.655589 2.420435 4.748037 5.924234 5.607122 17 S 4.002276 4.487716 5.763293 5.763293 4.487715 18 O 5.156823 5.538380 7.056445 7.056445 5.538379 19 O 3.983010 4.470572 5.362923 5.362923 4.470570 11 12 13 14 15 11 C 0.000000 12 H 1.082870 0.000000 13 H 1.082700 1.794095 0.000000 14 C 2.951470 2.765107 4.029372 0.000000 15 H 2.765107 2.193216 3.796371 1.082870 0.000000 16 H 4.029372 3.796371 5.103763 1.082700 1.794095 17 S 2.650932 2.560781 3.299331 2.650932 2.560781 18 O 3.273360 2.723183 3.821167 3.273361 2.723183 19 O 3.435853 3.703967 3.926404 3.435853 3.703967 16 17 18 19 16 H 0.000000 17 S 3.299332 0.000000 18 O 3.821168 1.412305 0.000000 19 O 3.926405 1.408912 2.629060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596554 0.6779503 0.6405916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995358732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396799552328E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460128 -0.000114925 -0.000812738 2 6 0.000460128 0.000114926 -0.000812737 3 6 0.000254308 -0.000018511 0.000024392 4 6 0.000042549 0.000013773 0.000447637 5 6 0.000042549 -0.000013774 0.000447637 6 6 0.000254307 0.000018511 0.000024391 7 1 0.000012955 -0.000002306 0.000026990 8 1 -0.000018546 -0.000001618 0.000080834 9 1 -0.000018546 0.000001618 0.000080834 10 1 0.000012955 0.000002306 0.000026990 11 6 0.002746935 -0.000798918 -0.004216276 12 1 0.000124045 -0.000013173 -0.000121421 13 1 0.000410773 -0.000046955 -0.000673536 14 6 0.002746933 0.000798919 -0.004216275 15 1 0.000124045 0.000013173 -0.000121421 16 1 0.000410772 0.000046956 -0.000673536 17 16 -0.006430822 -0.000000001 0.007726225 18 8 -0.000778145 0.000000000 0.000139653 19 8 -0.000857321 -0.000000002 0.002622355 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726225 RMS 0.001700572 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331717 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44258 # 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 0.699301 -0.743227 -0.686395 2 6 0 0.699301 0.743227 -0.686394 3 6 0 1.855258 1.415800 -0.072388 4 6 0 2.896450 0.728509 0.436273 5 6 0 2.896450 -0.728510 0.436273 6 6 0 1.855258 -1.415800 -0.072388 7 1 0 1.834909 2.506051 -0.064375 8 1 0 3.761125 1.229712 0.869895 9 1 0 3.761124 -1.229713 0.869895 10 1 0 1.834907 -2.506051 -0.064376 11 6 0 -0.325343 -1.478080 -1.163098 12 1 0 -1.141991 -1.095926 -1.762374 13 1 0 -0.365018 -2.555559 -1.066112 14 6 0 -0.325343 1.478082 -1.163097 15 1 0 -1.141991 1.095928 -1.762373 16 1 0 -0.365017 2.555560 -1.066110 17 16 0 -1.861291 0.000000 0.457229 18 8 0 -3.104546 0.000000 -0.210706 19 8 0 -1.381174 -0.000001 1.780805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524805 1.471596 0.000000 4 C 2.872952 2.467400 1.347288 0.000000 5 C 2.467400 2.872952 2.437392 1.457019 0.000000 6 C 1.471596 2.524805 2.831600 2.437392 1.347288 7 H 3.497759 2.187249 1.090470 2.130064 3.440916 8 H 3.960970 3.468928 2.134210 1.089447 2.184107 9 H 3.468928 3.960970 3.393959 2.184107 1.089447 10 H 2.187249 3.497759 3.921912 3.440916 2.130064 11 C 1.348018 2.492258 3.784074 4.219832 3.674207 12 H 2.161593 2.816128 4.260085 4.946880 4.612813 13 H 2.135769 3.486969 4.657124 4.866152 4.028950 14 C 2.492258 1.348018 2.438964 3.674207 4.219832 15 H 2.816128 2.161593 3.455701 4.612813 4.946880 16 H 3.486969 2.135769 2.686291 4.028950 4.866152 17 S 2.901188 2.901188 4.012197 4.813239 4.813238 18 O 3.904858 3.904858 5.159775 6.079577 6.079577 19 O 3.311772 3.311773 3.989149 4.542748 4.542748 6 7 8 9 10 6 C 0.000000 7 H 3.921912 0.000000 8 H 3.393959 2.492431 0.000000 9 H 2.134210 4.305705 2.459425 0.000000 10 H 1.090470 5.012101 4.305705 2.492431 0.000000 11 C 2.438964 4.663387 5.307016 4.570991 2.632603 12 H 3.455701 4.971857 6.031416 5.566621 3.705884 13 H 2.686291 5.609193 5.924648 4.746687 2.417767 14 C 3.784074 2.632603 4.570991 5.307016 4.663387 15 H 4.260085 3.705884 5.566621 6.031416 4.971858 16 H 4.657124 2.417767 4.746687 5.924648 5.609193 17 S 4.012196 4.496026 5.770099 5.770098 4.496025 18 O 5.159774 5.540750 7.058138 7.058138 5.540749 19 O 3.989148 4.475284 5.365183 5.365182 4.475283 11 12 13 14 15 11 C 0.000000 12 H 1.082630 0.000000 13 H 1.082562 1.794156 0.000000 14 C 2.956162 2.766146 4.035001 0.000000 15 H 2.766146 2.191854 3.797607 1.082630 0.000000 16 H 4.035001 3.797607 5.111119 1.082562 1.794156 17 S 2.677558 2.577806 3.330207 2.677558 2.577806 18 O 3.288729 2.731364 3.842865 3.288729 2.731364 19 O 3.459199 3.716501 3.958331 3.459200 3.716501 16 17 18 19 16 H 0.000000 17 S 3.330208 0.000000 18 O 3.842866 1.411318 0.000000 19 O 3.958332 1.407965 2.633653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464263 0.6751544 0.6393261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892585828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468887190561E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534624 -0.000088673 -0.000870022 2 6 0.000534624 0.000088675 -0.000870022 3 6 0.000255323 -0.000014956 -0.000011268 4 6 0.000023643 0.000009709 0.000466366 5 6 0.000023642 -0.000009709 0.000466366 6 6 0.000255323 0.000014957 -0.000011269 7 1 0.000012646 -0.000002144 0.000021151 8 1 -0.000021795 -0.000001358 0.000084571 9 1 -0.000021795 0.000001358 0.000084571 10 1 0.000012646 0.000002144 0.000021151 11 6 0.002475299 -0.000522841 -0.003885112 12 1 0.000128254 0.000007136 -0.000143126 13 1 0.000352681 -0.000020750 -0.000600750 14 6 0.002475297 0.000522843 -0.003885111 15 1 0.000128254 -0.000007136 -0.000143126 16 1 0.000352680 0.000020750 -0.000600750 17 16 -0.005757879 -0.000000002 0.007057231 18 8 -0.000728666 0.000000001 0.000287090 19 8 -0.001034801 -0.000000001 0.002532057 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057231 RMS 0.001554692 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994944 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68683 # 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 0.701598 -0.743484 -0.689954 2 6 0 0.701599 0.743485 -0.689953 3 6 0 1.856341 1.415752 -0.072473 4 6 0 2.896471 0.728586 0.438160 5 6 0 2.896471 -0.728586 0.438160 6 6 0 1.856340 -1.415752 -0.072473 7 1 0 1.835538 2.505987 -0.063515 8 1 0 3.760052 1.229680 0.874026 9 1 0 3.760051 -1.229681 0.874026 10 1 0 1.835536 -2.505987 -0.063516 11 6 0 -0.315954 -1.479665 -1.178028 12 1 0 -1.136596 -1.094454 -1.769470 13 1 0 -0.349814 -2.558188 -1.092757 14 6 0 -0.315954 1.479666 -1.178027 15 1 0 -1.136596 1.094456 -1.769468 16 1 0 -0.349813 2.558189 -1.092755 17 16 0 -1.869402 0.000000 0.467323 18 8 0 -3.106714 0.000000 -0.209670 19 8 0 -1.384523 -0.000001 1.788253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525275 2.831504 2.437376 1.347150 7 H 3.498186 2.187386 1.090471 2.129886 3.440890 8 H 3.961508 3.469374 2.134150 1.089425 2.184161 9 H 3.469374 3.961508 3.393860 2.184161 1.089425 10 H 2.187386 3.498186 3.921804 3.440890 2.129886 11 C 1.347439 2.493195 3.784779 4.219965 3.673670 12 H 2.160438 2.814664 4.258944 4.945981 4.612278 13 H 2.135619 3.488375 4.658357 4.866718 4.028586 14 C 2.493195 1.347439 2.438278 3.673670 4.219965 15 H 2.814664 2.160438 3.455531 4.612278 4.945981 16 H 3.488375 2.135619 2.685750 4.028586 4.866718 17 S 2.915836 2.915837 4.022051 4.821331 4.821331 18 O 3.909819 3.909820 5.162857 6.081838 6.081838 19 O 3.323579 3.323580 3.996230 4.547582 4.547581 6 7 8 9 10 6 C 0.000000 7 H 3.921804 0.000000 8 H 3.393860 2.492328 0.000000 9 H 2.134150 4.305572 2.459360 0.000000 10 H 1.090471 5.011974 4.305572 2.492328 0.000000 11 C 2.438278 4.664384 5.307099 4.570256 2.631423 12 H 3.455531 4.970617 6.030491 5.566283 3.706248 13 H 2.685750 5.610790 5.925130 4.745962 2.416157 14 C 3.784779 2.631423 4.570256 5.307099 4.664384 15 H 4.258944 3.706248 5.566283 6.030491 4.970617 16 H 4.658357 2.416157 4.745962 5.925130 5.610790 17 S 4.022050 4.504258 5.776528 5.776527 4.504257 18 O 5.162857 5.543211 7.059673 7.059673 5.543210 19 O 3.996229 4.480827 5.367921 5.367920 4.480825 11 12 13 14 15 11 C 0.000000 12 H 1.082424 0.000000 13 H 1.082418 1.794291 0.000000 14 C 2.959331 2.765746 4.038896 0.000000 15 H 2.765746 2.188910 3.797206 1.082424 0.000000 16 H 4.038896 3.797206 5.116377 1.082418 1.794291 17 S 2.703662 2.595781 3.359661 2.703663 2.595781 18 O 3.303857 2.740834 3.863246 3.303857 2.740834 19 O 3.482825 3.730508 3.989381 3.482826 3.730508 16 17 18 19 16 H 0.000000 17 S 3.359662 0.000000 18 O 3.863247 1.410412 0.000000 19 O 3.989382 1.407112 2.637734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334144 0.6722817 0.6380848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798477856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534674064914E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595122 -0.000068299 -0.000918437 2 6 0.000595122 0.000068300 -0.000918436 3 6 0.000257705 -0.000008918 -0.000049498 4 6 0.000001146 0.000007435 0.000482390 5 6 0.000001146 -0.000007435 0.000482390 6 6 0.000257705 0.000008918 -0.000049499 7 1 0.000013017 -0.000001713 0.000014604 8 1 -0.000025229 -0.000001300 0.000087903 9 1 -0.000025229 0.000001300 0.000087903 10 1 0.000013017 0.000001713 0.000014604 11 6 0.002214972 -0.000298348 -0.003548191 12 1 0.000128824 0.000023824 -0.000156761 13 1 0.000298245 -0.000001481 -0.000529190 14 6 0.002214971 0.000298349 -0.003548190 15 1 0.000128824 -0.000023824 -0.000156761 16 1 0.000298244 0.000001482 -0.000529190 17 16 -0.005094792 0.000000000 0.006386385 18 8 -0.000683181 -0.000000001 0.000417012 19 8 -0.001189629 -0.000000002 0.002430963 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386385 RMS 0.001412506 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631950 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93107 # 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 0.704363 -0.743680 -0.694052 2 6 0 0.704363 0.743680 -0.694052 3 6 0 1.857534 1.415730 -0.072745 4 6 0 2.896397 0.728652 0.440302 5 6 0 2.896396 -0.728652 0.440302 6 6 0 1.857533 -1.415730 -0.072745 7 1 0 1.836269 2.505944 -0.062927 8 1 0 3.758707 1.229647 0.878741 9 1 0 3.758707 -1.229648 0.878741 10 1 0 1.836267 -2.505944 -0.062928 11 6 0 -0.306761 -1.480555 -1.192977 12 1 0 -1.130515 -1.092230 -1.777703 13 1 0 -0.335749 -2.559870 -1.118492 14 6 0 -0.306761 1.480556 -1.192976 15 1 0 -1.130515 1.092232 -1.777702 16 1 0 -0.335748 2.559872 -1.118490 17 16 0 -1.877252 0.000000 0.477334 18 8 0 -3.108952 0.000000 -0.208134 19 8 0 -1.388677 -0.000001 1.796094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468197 1.347045 0.000000 5 C 2.468197 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 H 3.498512 2.187488 1.090465 2.129761 3.440890 8 H 3.961908 3.469706 2.134107 1.089405 2.184203 9 H 3.469706 3.961908 3.393790 2.184203 1.089405 10 H 2.187488 3.498512 3.921745 3.440890 2.129761 11 C 1.346953 2.493696 3.785177 4.220002 3.673306 12 H 2.159298 2.812765 4.257369 4.944813 4.611698 13 H 2.135540 3.489331 4.659343 4.867338 4.028642 14 C 2.493696 1.346953 2.437887 3.673306 4.220002 15 H 2.812765 2.159298 3.455426 4.611698 4.944814 16 H 3.489331 2.135540 2.685727 4.028642 4.867338 17 S 2.930860 2.930860 4.031812 4.829081 4.829081 18 O 3.915424 3.915425 5.166102 6.084046 6.084046 19 O 3.336870 3.336871 4.004340 4.553127 4.553127 6 7 8 9 10 6 C 0.000000 7 H 3.921745 0.000000 8 H 3.393790 2.492277 0.000000 9 H 2.134107 4.305480 2.459294 0.000000 10 H 1.090465 5.011889 4.305480 2.492277 0.000000 11 C 2.437887 4.664951 5.307093 4.569792 2.630780 12 H 3.455426 4.968815 6.029287 5.565974 3.706864 13 H 2.685727 5.611983 5.925702 4.745840 2.415528 14 C 3.785177 2.630780 4.569792 5.307093 4.664951 15 H 4.257369 3.706864 5.565974 6.029287 4.968815 16 H 4.659343 2.415528 4.745840 5.925702 5.611983 17 S 4.031811 4.512413 5.782490 5.782490 4.512412 18 O 5.166101 5.545814 7.061025 7.061024 5.545812 19 O 4.004339 4.487315 5.371139 5.371139 4.487313 11 12 13 14 15 11 C 0.000000 12 H 1.082253 0.000000 13 H 1.082271 1.794486 0.000000 14 C 2.961111 2.764002 4.041217 0.000000 15 H 2.764002 2.184462 3.795269 1.082253 0.000000 16 H 4.041217 3.795269 5.119742 1.082271 1.794486 17 S 2.729180 2.614531 3.387599 2.729180 2.614531 18 O 3.318770 2.751495 3.882312 3.318771 2.751495 19 O 3.506726 3.745883 4.019503 3.506727 3.745883 16 17 18 19 16 H 0.000000 17 S 3.387600 0.000000 18 O 3.882313 1.409593 0.000000 19 O 4.019504 1.406355 2.641264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206003 0.6693422 0.6368647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6710687083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594495331632E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639404 -0.000052677 -0.000954595 2 6 0.000639404 0.000052678 -0.000954595 3 6 0.000261011 -0.000002604 -0.000089740 4 6 -0.000023558 0.000006370 0.000495223 5 6 -0.000023558 -0.000006371 0.000495223 6 6 0.000261011 0.000002604 -0.000089740 7 1 0.000014048 -0.000001181 0.000007400 8 1 -0.000028755 -0.000001369 0.000090629 9 1 -0.000028755 0.000001369 0.000090629 10 1 0.000014048 0.000001181 0.000007400 11 6 0.001973104 -0.000127686 -0.003216709 12 1 0.000126358 0.000035869 -0.000163257 13 1 0.000249730 0.000011402 -0.000461710 14 6 0.001973102 0.000127688 -0.003216709 15 1 0.000126358 -0.000035869 -0.000163257 16 1 0.000249730 -0.000011402 -0.000461710 17 16 -0.004462505 -0.000000003 0.005736456 18 8 -0.000641882 0.000000001 0.000526108 19 8 -0.001318294 0.000000000 0.002322954 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736456 RMS 0.001278051 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 = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17531 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707582 -0.743826 -0.698709 2 6 0 0.707583 0.743827 -0.698709 3 6 0 1.858854 1.415740 -0.073248 4 6 0 2.896201 0.728710 0.442719 5 6 0 2.896201 -0.728711 0.442719 6 6 0 1.858853 -1.415740 -0.073249 7 1 0 1.837150 2.505928 -0.062707 8 1 0 3.757051 1.229610 0.884084 9 1 0 3.757050 -1.229611 0.884084 10 1 0 1.837149 -2.505928 -0.062707 11 6 0 -0.297770 -1.480850 -1.207869 12 1 0 -1.123861 -1.089364 -1.786904 13 1 0 -0.322805 -2.560747 -1.143181 14 6 0 -0.297769 1.480852 -1.207868 15 1 0 -1.123861 1.089366 -1.786903 16 1 0 -0.322804 2.560748 -1.143179 17 16 0 -1.884791 0.000000 0.487213 18 8 0 -3.111268 0.000000 -0.206083 19 8 0 -1.393672 -0.000001 1.804326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437413 1.457421 0.000000 6 C 1.472444 2.525936 2.831480 2.437413 1.346968 7 H 3.498761 2.187561 1.090455 2.129683 3.440920 8 H 3.962189 3.469939 2.134077 1.089388 2.184236 9 H 3.469939 3.962189 3.393747 2.184236 1.089388 10 H 2.187561 3.498761 3.921743 3.440920 2.129683 11 C 1.346544 2.493826 3.785317 4.219958 3.673092 12 H 2.158182 2.810506 4.255437 4.943431 4.611094 13 H 2.135522 3.489908 4.660133 4.868019 4.029074 14 C 2.493826 1.346544 2.437750 3.673092 4.219958 15 H 2.810506 2.158182 3.455390 4.611094 4.943431 16 H 3.489908 2.135522 2.686155 4.029074 4.868019 17 S 2.946199 2.946199 4.041449 4.836413 4.836412 18 O 3.921680 3.921680 5.169533 6.086185 6.086184 19 O 3.351676 3.351676 4.013544 4.559387 4.559387 6 7 8 9 10 6 C 0.000000 7 H 3.921743 0.000000 8 H 3.393747 2.492272 0.000000 9 H 2.134077 4.305425 2.459221 0.000000 10 H 1.090455 5.011857 4.305425 2.492272 0.000000 11 C 2.437750 4.665156 5.307018 4.569568 2.630600 12 H 3.455390 4.966545 6.027862 5.565711 3.707706 13 H 2.686155 5.612845 5.926368 4.746256 2.415746 14 C 3.785317 2.630600 4.569568 5.307018 4.665156 15 H 4.255437 3.707706 5.565711 6.027862 4.966545 16 H 4.660133 2.415746 4.746256 5.926368 5.612845 17 S 4.041449 4.520502 5.787904 5.787903 4.520501 18 O 5.169532 5.548610 7.062167 7.062167 5.548609 19 O 4.013543 4.494854 5.374825 5.374824 4.494852 11 12 13 14 15 11 C 0.000000 12 H 1.082114 0.000000 13 H 1.082122 1.794725 0.000000 14 C 2.961702 2.761108 4.042194 0.000000 15 H 2.761108 2.178730 3.792017 1.082114 0.000000 16 H 4.042194 3.792017 5.121495 1.082122 1.794725 17 S 2.754062 2.633883 3.414001 2.754062 2.633883 18 O 3.333506 2.763240 3.900141 3.333507 2.763241 19 O 3.530897 3.762505 4.048700 3.530898 3.762505 16 17 18 19 16 H 0.000000 17 S 3.414002 0.000000 18 O 3.900142 1.408866 0.000000 19 O 4.048701 1.405697 2.644216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079613 0.6663485 0.6356619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626442620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648801236258E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666773 -0.000040797 -0.000976501 2 6 0.000666773 0.000040798 -0.000976501 3 6 0.000264601 0.000002435 -0.000130500 4 6 -0.000048998 0.000006094 0.000504049 5 6 -0.000048998 -0.000006095 0.000504049 6 6 0.000264601 -0.000002435 -0.000130501 7 1 0.000015623 -0.000000676 -0.000000224 8 1 -0.000032236 -0.000001506 0.000092518 9 1 -0.000032236 0.000001505 0.000092518 10 1 0.000015623 0.000000676 -0.000000224 11 6 0.001753985 -0.000008109 -0.002899230 12 1 0.000121591 0.000042989 -0.000163861 13 1 0.000208297 0.000018918 -0.000400092 14 6 0.001753984 0.000008110 -0.002899230 15 1 0.000121591 -0.000042989 -0.000163861 16 1 0.000208297 -0.000018918 -0.000400092 17 16 -0.003876078 0.000000002 0.005124347 18 8 -0.000604190 -0.000000002 0.000612588 19 8 -0.001419005 -0.000000003 0.002210750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124347 RMS 0.001153860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854600 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41955 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711226 -0.743935 -0.703920 2 6 0 0.711226 0.743936 -0.703920 3 6 0 1.860313 1.415779 -0.074024 4 6 0 2.895861 0.728762 0.445421 5 6 0 2.895861 -0.728763 0.445421 6 6 0 1.860313 -1.415779 -0.074025 7 1 0 1.838232 2.505940 -0.062952 8 1 0 3.755050 1.229569 0.890081 9 1 0 3.755049 -1.229571 0.890081 10 1 0 1.838231 -2.505940 -0.062952 11 6 0 -0.288978 -1.480673 -1.222628 12 1 0 -1.116747 -1.086020 -1.796887 13 1 0 -0.310899 -2.560979 -1.166731 14 6 0 -0.288977 1.480674 -1.222627 15 1 0 -1.116747 1.086022 -1.796886 16 1 0 -0.310898 2.560981 -1.166730 17 16 0 -1.891980 0.000000 0.496919 18 8 0 -3.113666 0.000000 -0.203519 19 8 0 -1.399524 -0.000001 1.812938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526170 2.831557 2.437466 1.346913 7 H 3.498953 2.187611 1.090442 2.129644 3.440977 8 H 3.962376 3.470092 2.134057 1.089374 2.184260 9 H 3.470092 3.962376 3.393729 2.184260 1.089374 10 H 2.187611 3.498953 3.921797 3.440977 2.129644 11 C 1.346198 2.493662 3.785257 4.219856 3.673003 12 H 2.157101 2.807989 4.253251 4.941903 4.610488 13 H 2.135553 3.490186 4.660770 4.868752 4.029809 14 C 2.493662 1.346198 2.437816 3.673003 4.219856 15 H 2.807990 2.157101 3.455413 4.610488 4.941903 16 H 3.490186 2.135553 2.686941 4.029809 4.868752 17 S 2.961779 2.961780 4.050940 4.843261 4.843260 18 O 3.928567 3.928567 5.173168 6.088237 6.088237 19 O 3.367978 3.367978 4.023878 4.566347 4.566347 6 7 8 9 10 6 C 0.000000 7 H 3.921797 0.000000 8 H 3.393729 2.492305 0.000000 9 H 2.134057 4.305403 2.459140 0.000000 10 H 1.090442 5.011881 4.305403 2.492305 0.000000 11 C 2.437816 4.665078 5.306893 4.569545 2.630786 12 H 3.455413 4.963932 6.026289 5.565501 3.708720 13 H 2.686941 5.613446 5.927114 4.747111 2.416634 14 C 3.785257 2.630786 4.569545 5.306893 4.665078 15 H 4.253251 3.708720 5.565501 6.026289 4.963932 16 H 4.660770 2.416633 4.747111 5.927114 5.613445 17 S 4.050939 4.528541 5.792699 5.792699 4.528539 18 O 5.173167 5.551647 7.063077 7.063076 5.551646 19 O 4.023877 4.503528 5.378953 5.378952 4.503526 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081974 1.794991 0.000000 14 C 2.961347 2.757336 4.042100 0.000000 15 H 2.757336 2.172043 3.787758 1.082002 0.000000 16 H 4.042100 3.787758 5.121960 1.081974 1.794991 17 S 2.778282 2.653672 3.438919 2.778283 2.653672 18 O 3.348110 2.775959 3.916873 3.348110 2.775959 19 O 3.555328 3.780243 4.077026 3.555329 3.780243 16 17 18 19 16 H 0.000000 17 S 3.438920 0.000000 18 O 3.916874 1.408236 0.000000 19 O 4.077027 1.405140 2.646579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954736 0.6633148 0.6344717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542914326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698093054064E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678100 -0.000031789 -0.000983626 2 6 0.000678101 0.000031790 -0.000983626 3 6 0.000267749 0.000005421 -0.000169578 4 6 -0.000073696 0.000006321 0.000507906 5 6 -0.000073697 -0.000006321 0.000507906 6 6 0.000267749 -0.000005420 -0.000169579 7 1 0.000017547 -0.000000281 -0.000007869 8 1 -0.000035508 -0.000001667 0.000093351 9 1 -0.000035508 0.000001667 0.000093350 10 1 0.000017547 0.000000281 -0.000007869 11 6 0.001559432 0.000067065 -0.002601917 12 1 0.000115228 0.000045593 -0.000160008 13 1 0.000174131 0.000022281 -0.000345214 14 6 0.001559431 -0.000067063 -0.002601917 15 1 0.000115228 -0.000045593 -0.000160008 16 1 0.000174131 -0.000022280 -0.000345214 17 16 -0.003345314 -0.000000001 0.004561594 18 8 -0.000569113 0.000000000 0.000675996 19 8 -0.001491536 -0.000000001 0.002096323 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561594 RMS 0.001041247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 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 = 0.003483562 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66379 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715250 -0.744015 -0.709662 2 6 0 0.715250 0.744015 -0.709661 3 6 0 1.861920 1.415840 -0.075105 4 6 0 2.895359 0.728809 0.448406 5 6 0 2.895358 -0.728810 0.448406 6 6 0 1.861919 -1.415840 -0.075106 7 1 0 1.839558 2.505977 -0.063744 8 1 0 3.752682 1.229526 0.896726 9 1 0 3.752681 -1.229527 0.896726 10 1 0 1.839557 -2.505977 -0.063745 11 6 0 -0.280374 -1.480155 -1.237189 12 1 0 -1.109290 -1.082393 -1.807469 13 1 0 -0.299899 -2.560739 -1.189097 14 6 0 -0.280374 1.480156 -1.237187 15 1 0 -1.109290 1.082395 -1.807468 16 1 0 -0.299898 2.560740 -1.189095 17 16 0 -1.898794 0.000000 0.506421 18 8 0 -3.116145 0.000000 -0.200462 19 8 0 -1.406223 -0.000001 1.821908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437537 1.346875 7 H 3.499104 2.187644 1.090426 2.129633 3.441055 8 H 3.962491 3.470185 2.134045 1.089362 2.184279 9 H 3.470185 3.962491 3.393730 2.184279 1.089362 10 H 2.187644 3.499104 3.921898 3.441055 2.129633 11 C 1.345903 2.493288 3.785056 4.219719 3.673013 12 H 2.156067 2.805334 4.250922 4.940307 4.609902 13 H 2.135620 3.490241 4.661289 4.869519 4.030763 14 C 2.493288 1.345903 2.438031 3.673013 4.219719 15 H 2.805334 2.156067 3.455481 4.609902 4.940307 16 H 3.490241 2.135620 2.687978 4.030763 4.869519 17 S 2.977523 2.977523 4.060264 4.849580 4.849580 18 O 3.936042 3.936043 5.177011 6.090186 6.090186 19 O 3.385712 3.385713 4.035347 4.573978 4.573978 6 7 8 9 10 6 C 0.000000 7 H 3.921898 0.000000 8 H 3.393730 2.492363 0.000000 9 H 2.134045 4.305408 2.459053 0.000000 10 H 1.090426 5.011955 4.305408 2.492363 0.000000 11 C 2.438031 4.664797 5.306741 4.569676 2.631234 12 H 3.455481 4.961117 6.024649 5.565346 3.709833 13 H 2.687978 5.613850 5.927914 4.748282 2.417993 14 C 3.785056 2.631234 4.569676 5.306741 4.664797 15 H 4.250922 3.709833 5.565346 6.024649 4.961117 16 H 4.661289 2.417993 4.748282 5.927914 5.613850 17 S 4.060264 4.536550 5.796831 5.796830 4.536549 18 O 5.177011 5.554962 7.063733 7.063733 5.554961 19 O 4.035346 4.513392 5.383493 5.383492 4.513390 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.081830 1.795272 0.000000 14 C 2.960311 2.752995 4.041228 0.000000 15 H 2.752995 2.164789 3.782846 1.081912 0.000000 16 H 4.041228 3.782846 5.121478 1.081830 1.795272 17 S 2.801841 2.673757 3.462459 2.801841 2.673757 18 O 3.362626 2.789536 3.932686 3.362626 2.789536 19 O 3.580009 3.798963 4.104568 3.580009 3.798963 16 17 18 19 16 H 0.000000 17 S 3.462460 0.000000 18 O 3.932687 1.407702 0.000000 19 O 4.104569 1.404683 2.648361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831156 0.6602553 0.6332894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7457778875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742878711179E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675495 -0.000024940 -0.000976708 2 6 0.000675495 0.000024940 -0.000976708 3 6 0.000269749 0.000006246 -0.000204527 4 6 -0.000096286 0.000006878 0.000505923 5 6 -0.000096286 -0.000006878 0.000505923 6 6 0.000269749 -0.000006246 -0.000204527 7 1 0.000019573 -0.000000040 -0.000015042 8 1 -0.000038398 -0.000001829 0.000092978 9 1 -0.000038398 0.000001829 0.000092978 10 1 0.000019573 0.000000040 -0.000015042 11 6 0.001389246 0.000106944 -0.002328784 12 1 0.000107915 0.000044582 -0.000153138 13 1 0.000146690 0.000022699 -0.000297275 14 6 0.001389245 -0.000106943 -0.002328785 15 1 0.000107915 -0.000044582 -0.000153138 16 1 0.000146690 -0.000022699 -0.000297275 17 16 -0.002875462 0.000000002 0.004054961 18 8 -0.000535522 -0.000000002 0.000717005 19 8 -0.001536982 -0.000000003 0.001981181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054961 RMS 0.000940573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157192 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90804 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719603 -0.744073 -0.715890 2 6 0 0.719603 0.744074 -0.715890 3 6 0 1.863675 1.415917 -0.076509 4 6 0 2.894685 0.728852 0.451659 5 6 0 2.894684 -0.728853 0.451659 6 6 0 1.863674 -1.415917 -0.076509 7 1 0 1.841158 2.506034 -0.065136 8 1 0 3.749941 1.229481 0.903983 9 1 0 3.749940 -1.229482 0.903983 10 1 0 1.841156 -2.506034 -0.065137 11 6 0 -0.271943 -1.479422 -1.251498 12 1 0 -1.101588 -1.078676 -1.818483 13 1 0 -0.289653 -2.560183 -1.210272 14 6 0 -0.271943 1.479423 -1.251497 15 1 0 -1.101588 1.078678 -1.818482 16 1 0 -0.289652 2.560185 -1.210271 17 16 0 -1.905223 0.000000 0.515700 18 8 0 -3.118697 0.000000 -0.196952 19 8 0 -1.413740 -0.000001 1.831209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831835 2.437618 1.346848 7 H 3.499224 2.187663 1.090409 2.129642 3.441147 8 H 3.962556 3.470238 2.134038 1.089353 2.184292 9 H 3.470238 3.962556 3.393744 2.184292 1.089353 10 H 2.187663 3.499224 3.922033 3.441147 2.129642 11 C 1.345651 2.492784 3.784766 4.219568 3.673095 12 H 2.155088 2.802653 4.248559 4.938714 4.609350 13 H 2.135712 3.490147 4.661718 4.870295 4.031847 14 C 2.492784 1.345651 2.438339 3.673095 4.219568 15 H 2.802653 2.155088 3.455573 4.609350 4.938714 16 H 3.490147 2.135712 2.689160 4.031847 4.870295 17 S 2.993355 2.993355 4.069414 4.855352 4.855352 18 O 3.944045 3.944045 5.181058 6.092018 6.092017 19 O 3.404777 3.404778 4.047920 4.582238 4.582238 6 7 8 9 10 6 C 0.000000 7 H 3.922033 0.000000 8 H 3.393744 2.492435 0.000000 9 H 2.134038 4.305430 2.458964 0.000000 10 H 1.090409 5.012069 4.305430 2.492435 0.000000 11 C 2.438339 4.664388 5.306581 4.569914 2.631839 12 H 3.455573 4.958238 6.023017 5.565239 3.710973 13 H 2.689160 5.614112 5.928739 4.749647 2.419631 14 C 3.784766 2.631839 4.569914 5.306581 4.664388 15 H 4.248559 3.710973 5.565239 6.023017 4.958238 16 H 4.661718 2.419631 4.749647 5.928739 5.614112 17 S 4.069413 4.544552 5.800282 5.800281 4.544551 18 O 5.181057 5.558574 7.064125 7.064125 5.558573 19 O 4.047919 4.524455 5.388411 5.388410 4.524453 11 12 13 14 15 11 C 0.000000 12 H 1.081841 0.000000 13 H 1.081692 1.795556 0.000000 14 C 2.958845 2.748391 4.039856 0.000000 15 H 2.748391 2.157354 3.777627 1.081841 0.000000 16 H 4.039856 3.777627 5.120368 1.081692 1.795556 17 S 2.824762 2.694027 3.484765 2.824762 2.694027 18 O 3.377094 2.803861 3.947765 3.377094 2.803861 19 O 3.604923 3.818537 4.131430 3.604923 3.818537 16 17 18 19 16 H 0.000000 17 S 3.484766 0.000000 18 O 3.947766 1.407264 0.000000 19 O 4.131431 1.404322 2.649588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708708 0.6571833 0.6321103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4369795856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783644514763E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661750 -0.000019704 -0.000957368 2 6 0.000661750 0.000019705 -0.000957369 3 6 0.000270000 0.000005275 -0.000233183 4 6 -0.000115618 0.000007656 0.000497555 5 6 -0.000115618 -0.000007656 0.000497554 6 6 0.000270000 -0.000005275 -0.000233183 7 1 0.000021456 0.000000034 -0.000021274 8 1 -0.000040749 -0.000001979 0.000091344 9 1 -0.000040749 0.000001979 0.000091344 10 1 0.000021456 -0.000000033 -0.000021274 11 6 0.001241845 0.000121383 -0.002081975 12 1 0.000100221 0.000041102 -0.000144525 13 1 0.000125005 0.000021242 -0.000256026 14 6 0.001241845 -0.000121382 -0.002081975 15 1 0.000100221 -0.000041102 -0.000144524 16 1 0.000125005 -0.000021242 -0.000256026 17 16 -0.002467953 -0.000000001 0.003607134 18 8 -0.000502394 0.000000000 0.000737175 19 8 -0.001557471 -0.000000001 0.001866595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607134 RMS 0.000851496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901655 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15230 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724230 -0.744116 -0.722551 2 6 0 0.724230 0.744117 -0.722551 3 6 0 1.865572 1.416001 -0.078234 4 6 0 2.893839 0.728890 0.455150 5 6 0 2.893838 -0.728891 0.455150 6 6 0 1.865572 -1.416001 -0.078234 7 1 0 1.843043 2.506105 -0.067139 8 1 0 3.746838 1.229438 0.911788 9 1 0 3.746837 -1.229439 0.911788 10 1 0 1.843042 -2.506105 -0.067140 11 6 0 -0.263665 -1.478583 -1.265522 12 1 0 -1.093723 -1.075033 -1.829795 13 1 0 -0.280006 -2.559448 -1.230291 14 6 0 -0.263665 1.478584 -1.265521 15 1 0 -1.093723 1.075035 -1.829794 16 1 0 -0.280006 2.559450 -1.230290 17 16 0 -1.911277 0.000000 0.524754 18 8 0 -3.121308 0.000000 -0.193043 19 8 0 -1.422025 -0.000001 1.840805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 H 3.499321 2.187672 1.090393 2.129660 3.441243 8 H 3.962592 3.470268 2.134036 1.089345 2.184302 9 H 3.470268 3.962592 3.393767 2.184302 1.089345 10 H 2.187672 3.499321 3.922187 3.441243 2.129660 11 C 1.345435 2.492218 3.784432 4.219417 3.673225 12 H 2.154170 2.800044 4.246251 4.937182 4.608843 13 H 2.135819 3.489962 4.662075 4.871055 4.032982 14 C 2.492218 1.345435 2.438692 3.673225 4.219417 15 H 2.800044 2.154170 3.455669 4.608843 4.937182 16 H 3.489962 2.135819 2.690392 4.032982 4.871055 17 S 3.009215 3.009215 4.078387 4.860582 4.860582 18 O 3.952499 3.952500 5.185288 6.093720 6.093720 19 O 3.425042 3.425042 4.061535 4.591078 4.591078 6 7 8 9 10 6 C 0.000000 7 H 3.922187 0.000000 8 H 3.393767 2.492511 0.000000 9 H 2.134036 4.305464 2.458877 0.000000 10 H 1.090393 5.012210 4.305464 2.492511 0.000000 11 C 2.438692 4.663912 5.306429 4.570217 2.632515 12 H 3.455669 4.955411 6.021453 5.565172 3.712076 13 H 2.690393 5.614276 5.929556 4.751094 2.421384 14 C 3.784432 2.632515 4.570217 5.306429 4.663912 15 H 4.246251 3.712076 5.565172 6.021453 4.955411 16 H 4.662075 2.421384 4.751094 5.929556 5.614276 17 S 4.078386 4.552562 5.803066 5.803065 4.552561 18 O 5.185288 5.562481 7.064248 7.064247 5.562480 19 O 4.061534 4.536682 5.393675 5.393675 4.536681 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.081563 1.795837 0.000000 14 C 2.957167 2.743786 4.038219 0.000000 15 H 2.743786 2.150068 3.772401 1.081782 0.000000 16 H 4.038219 3.772401 5.118898 1.081563 1.795837 17 S 2.847089 2.714404 3.505995 2.847090 2.714404 18 O 3.391539 2.818821 3.962279 3.391540 2.818821 19 O 3.630050 3.838851 4.157717 3.630051 3.838851 16 17 18 19 16 H 0.000000 17 S 3.505996 0.000000 18 O 3.962280 1.406915 0.000000 19 O 4.157718 1.404050 2.650302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587306 0.6541100 0.6309302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1279129632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820838422908E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 0.000639798 -0.000015688 -0.000927703 2 6 0.000639798 0.000015689 -0.000927702 3 6 0.000268072 0.000003096 -0.000254086 4 6 -0.000130861 0.000008566 0.000482741 5 6 -0.000130862 -0.000008566 0.000482741 6 6 0.000268072 -0.000003095 -0.000254087 7 1 0.000022988 -0.000000048 -0.000026213 8 1 -0.000042434 -0.000002110 0.000088491 9 1 -0.000042435 0.000002110 0.000088492 10 1 0.000022988 0.000000048 -0.000026213 11 6 0.001114895 0.000119495 -0.001862061 12 1 0.000092596 0.000036265 -0.000135183 13 1 0.000107963 0.000018785 -0.000220955 14 6 0.001114895 -0.000119494 -0.001862062 15 1 0.000092597 -0.000036265 -0.000135183 16 1 0.000107963 -0.000018785 -0.000220955 17 16 -0.002121217 0.000000002 0.003217498 18 8 -0.000468963 -0.000000002 0.000738718 19 8 -0.001555851 -0.000000003 0.001753723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217498 RMS 0.000773194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746212 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39656 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729080 -0.744148 -0.729580 2 6 0 0.729080 0.744149 -0.729579 3 6 0 1.867600 1.416086 -0.080261 4 6 0 2.892831 0.728924 0.458838 5 6 0 2.892831 -0.728925 0.458837 6 6 0 1.867599 -1.416086 -0.080261 7 1 0 1.845208 2.506183 -0.069724 8 1 0 3.743402 1.229397 0.920050 9 1 0 3.743401 -1.229398 0.920050 10 1 0 1.845207 -2.506183 -0.069724 11 6 0 -0.255518 -1.477720 -1.279244 12 1 0 -1.085752 -1.071586 -1.841305 13 1 0 -0.270823 -2.558638 -1.249220 14 6 0 -0.255518 1.477722 -1.279243 15 1 0 -1.085752 1.071588 -1.841304 16 1 0 -0.270822 2.558640 -1.249218 17 16 0 -1.916979 0.000000 0.533595 18 8 0 -3.123957 0.000000 -0.188803 19 8 0 -1.431011 -0.000001 1.850659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832171 2.437785 1.346818 7 H 3.499401 2.187674 1.090378 2.129681 3.441339 8 H 3.962612 3.470285 2.134035 1.089339 2.184310 9 H 3.470285 3.962612 3.393794 2.184310 1.089339 10 H 2.187674 3.499401 3.922347 3.441339 2.129681 11 C 1.345248 2.491639 3.784086 4.219279 3.673381 12 H 2.153315 2.797578 4.244064 4.935749 4.608383 13 H 2.135932 3.489733 4.662376 4.871780 4.034107 14 C 2.491639 1.345248 2.439055 3.673381 4.219279 15 H 2.797578 2.153315 3.455755 4.608383 4.935749 16 H 3.489733 2.135932 2.691606 4.034107 4.871779 17 S 3.025061 3.025062 4.087195 4.865306 4.865305 18 O 3.961324 3.961324 5.189675 6.095286 6.095286 19 O 3.446357 3.446358 4.076100 4.600447 4.600446 6 7 8 9 10 6 C 0.000000 7 H 3.922347 0.000000 8 H 3.393794 2.492584 0.000000 9 H 2.134035 4.305503 2.458795 0.000000 10 H 1.090378 5.012367 4.305503 2.492584 0.000000 11 C 2.439055 4.663419 5.306293 4.570549 2.633196 12 H 3.455755 4.952722 6.019994 5.565133 3.713097 13 H 2.691606 5.614376 5.930341 4.752537 2.423127 14 C 3.784086 2.633196 4.570549 5.306293 4.663419 15 H 4.244064 3.713097 5.565133 6.019994 4.952722 16 H 4.662376 2.423127 4.752537 5.930341 5.614376 17 S 4.087194 4.560592 5.805228 5.805228 4.560591 18 O 5.189674 5.566663 7.064106 7.064105 5.566662 19 O 4.076099 4.549994 5.399259 5.399258 4.549992 11 12 13 14 15 11 C 0.000000 12 H 1.081733 0.000000 13 H 1.081443 1.796107 0.000000 14 C 2.955442 2.739374 4.036500 0.000000 15 H 2.739374 2.143173 3.767388 1.081733 0.000000 16 H 4.036500 3.767388 5.117278 1.081443 1.796107 17 S 2.868884 2.734847 3.526314 2.868885 2.734847 18 O 3.405974 2.834314 3.976366 3.405974 2.834314 19 O 3.655370 3.859805 4.183528 3.655370 3.859805 16 17 18 19 16 H 0.000000 17 S 3.526315 0.000000 18 O 3.976367 1.406647 0.000000 19 O 4.183529 1.403859 2.650560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466931 0.6510438 0.6297455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187208204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854861372767E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-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 0.000612294 -0.000012611 -0.000889966 2 6 0.000612295 0.000012611 -0.000889968 3 6 0.000263731 0.000000318 -0.000266708 4 6 -0.000141539 0.000009504 0.000461951 5 6 -0.000141538 -0.000009504 0.000461950 6 6 0.000263730 -0.000000317 -0.000266707 7 1 0.000024028 -0.000000249 -0.000029681 8 1 -0.000043381 -0.000002219 0.000084562 9 1 -0.000043381 0.000002219 0.000084562 10 1 0.000024028 0.000000249 -0.000029682 11 6 0.001005811 0.000108652 -0.001668346 12 1 0.000085371 0.000030980 -0.000125837 13 1 0.000094515 0.000015970 -0.000191421 14 6 0.001005811 -0.000108651 -0.001668345 15 1 0.000085371 -0.000030980 -0.000125835 16 1 0.000094516 -0.000015970 -0.000191422 17 16 -0.001831410 0.000000000 0.002882934 18 8 -0.000434834 0.000000000 0.000724267 19 8 -0.001535419 -0.000000002 0.001643692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882934 RMS 0.000704564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712936 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64084 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734105 -0.744172 -0.736907 2 6 0 0.734106 0.744173 -0.736907 3 6 0 1.869742 1.416166 -0.082557 4 6 0 2.891681 0.728954 0.462670 5 6 0 2.891680 -0.728954 0.462670 6 6 0 1.869741 -1.416166 -0.082557 7 1 0 1.847628 2.506264 -0.072824 8 1 0 3.739674 1.229360 0.928663 9 1 0 3.739674 -1.229361 0.928663 10 1 0 1.847627 -2.506264 -0.072825 11 6 0 -0.247480 -1.476889 -1.292669 12 1 0 -1.077709 -1.068407 -1.852951 13 1 0 -0.261988 -2.557824 -1.267152 14 6 0 -0.247479 1.476891 -1.292668 15 1 0 -1.077709 1.068409 -1.852950 16 1 0 -0.261987 2.557825 -1.267150 17 16 0 -1.922371 0.000000 0.542250 18 8 0 -3.126618 0.000000 -0.184311 19 8 0 -1.440624 -0.000001 1.860733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832331 2.437862 1.346808 7 H 3.499467 2.187670 1.090366 2.129702 3.441429 8 H 3.962625 3.470299 2.134036 1.089334 2.184317 9 H 3.470299 3.962625 3.393821 2.184317 1.089334 10 H 2.187670 3.499467 3.922504 3.441429 2.129702 11 C 1.345086 2.491083 3.783750 4.219157 3.673547 12 H 2.152522 2.795294 4.242035 4.934436 4.607969 13 H 2.136047 3.489490 4.662631 4.872455 4.035179 14 C 2.491083 1.345086 2.439402 3.673547 4.219157 15 H 2.795294 2.152522 3.455820 4.607969 4.934436 16 H 3.489490 2.136046 2.692753 4.035179 4.872455 17 S 3.040872 3.040872 4.095855 4.869579 4.869579 18 O 3.970434 3.970434 5.194179 6.096711 6.096710 19 O 3.468569 3.468570 4.091507 4.610295 4.610294 6 7 8 9 10 6 C 0.000000 7 H 3.922504 0.000000 8 H 3.393821 2.492649 0.000000 9 H 2.134036 4.305544 2.458722 0.000000 10 H 1.090366 5.012527 4.305544 2.492649 0.000000 11 C 2.439402 4.662939 5.306176 4.570884 2.633838 12 H 3.455820 4.950223 6.018662 5.565111 3.714010 13 H 2.692753 5.614435 5.931076 4.753915 2.424778 14 C 3.783750 2.633838 4.570884 5.306176 4.662939 15 H 4.242035 3.714010 5.565111 6.018662 4.950223 16 H 4.662631 2.424778 4.753915 5.931076 5.614435 17 S 4.095855 4.568650 5.806841 5.806840 4.568649 18 O 5.194178 5.571078 7.063711 7.063711 5.571077 19 O 4.091505 4.564275 5.405143 5.405142 4.564273 11 12 13 14 15 11 C 0.000000 12 H 1.081690 0.000000 13 H 1.081333 1.796364 0.000000 14 C 2.953780 2.735276 4.034821 0.000000 15 H 2.735276 2.136815 3.762728 1.081690 0.000000 16 H 4.034821 3.762728 5.115649 1.081333 1.796364 17 S 2.890223 2.755347 3.545880 2.890224 2.755346 18 O 3.420395 2.850243 3.990127 3.420395 2.850243 19 O 3.680861 3.881320 4.208955 3.680862 3.881320 16 17 18 19 16 H 0.000000 17 S 3.545881 0.000000 18 O 3.990128 1.406450 0.000000 19 O 4.208956 1.403737 2.650431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347616 0.6479899 0.6285533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096210841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886064816734E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581399 -0.000010279 -0.000846389 2 6 0.000581398 0.000010279 -0.000846386 3 6 0.000256975 -0.000002555 -0.000271382 4 6 -0.000147567 0.000010382 0.000436100 5 6 -0.000147568 -0.000010381 0.000436103 6 6 0.000256976 0.000002555 -0.000271385 7 1 0.000024517 -0.000000520 -0.000031681 8 1 -0.000043567 -0.000002303 0.000079757 9 1 -0.000043568 0.000002302 0.000079759 10 1 0.000024517 0.000000520 -0.000031681 11 6 0.000912101 0.000094120 -0.001499181 12 1 0.000078754 0.000025873 -0.000116937 13 1 0.000083790 0.000013220 -0.000166731 14 6 0.000912101 -0.000094118 -0.001499183 15 1 0.000078755 -0.000025873 -0.000116939 16 1 0.000083789 -0.000013220 -0.000166729 17 16 -0.001593142 0.000000002 0.002598592 18 8 -0.000399943 -0.000000002 0.000696731 19 8 -0.001499717 -0.000000002 0.001537563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598592 RMS 0.000644401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804532 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88512 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739267 -0.744190 -0.744466 2 6 0 0.739267 0.744191 -0.744466 3 6 0 1.871978 1.416239 -0.085076 4 6 0 2.890411 0.728980 0.466592 5 6 0 2.890411 -0.728980 0.466592 6 6 0 1.871977 -1.416239 -0.085076 7 1 0 1.850265 2.506342 -0.076350 8 1 0 3.735708 1.229327 0.937512 9 1 0 3.735708 -1.229329 0.937512 10 1 0 1.850264 -2.506342 -0.076350 11 6 0 -0.239526 -1.476122 -1.305816 12 1 0 -1.069605 -1.065527 -1.864700 13 1 0 -0.253409 -2.557048 -1.284197 14 6 0 -0.239525 1.476123 -1.305815 15 1 0 -1.069605 1.065529 -1.864699 16 1 0 -0.253409 2.557050 -1.284196 17 16 0 -1.927503 0.000000 0.550752 18 8 0 -3.129265 0.000000 -0.179648 19 8 0 -1.450784 -0.000001 1.870994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 H 3.499522 2.187664 1.090355 2.129720 3.441511 8 H 3.962636 3.470313 2.134037 1.089330 2.184322 9 H 3.470313 3.962636 3.393847 2.184322 1.089330 10 H 2.187664 3.499522 3.922650 3.441511 2.129720 11 C 1.344943 2.490570 3.783438 4.219053 3.673711 12 H 2.151790 2.793210 4.240181 4.933245 4.607593 13 H 2.136158 3.489254 4.662850 4.873074 4.036174 14 C 2.490570 1.344943 2.439720 3.673711 4.219053 15 H 2.793210 2.151790 3.455860 4.607593 4.933245 16 H 3.489254 2.136158 2.693809 4.036174 4.873074 17 S 3.056644 3.056644 4.104396 4.873479 4.873478 18 O 3.979745 3.979746 5.198760 6.097995 6.097994 19 O 3.491529 3.491529 4.107638 4.620578 4.620577 6 7 8 9 10 6 C 0.000000 7 H 3.922650 0.000000 8 H 3.393847 2.492705 0.000000 9 H 2.134037 4.305583 2.458656 0.000000 10 H 1.090355 5.012684 4.305583 2.492705 0.000000 11 C 2.439720 4.662492 5.306078 4.571204 2.634418 12 H 3.455860 4.947938 6.017457 5.565093 3.714805 13 H 2.693809 5.614469 5.931753 4.755196 2.426295 14 C 3.783438 2.634418 4.571204 5.306078 4.662492 15 H 4.240181 3.714805 5.565093 6.017457 4.947938 16 H 4.662850 2.426295 4.755196 5.931753 5.614469 17 S 4.104395 4.576739 5.807994 5.807993 4.576738 18 O 5.198759 5.575674 7.063084 7.063083 5.575673 19 O 4.107637 4.579392 5.411316 5.411315 4.579390 11 12 13 14 15 11 C 0.000000 12 H 1.081652 0.000000 13 H 1.081232 1.796607 0.000000 14 C 2.952245 2.731551 4.033253 0.000000 15 H 2.731551 2.131056 3.758487 1.081652 0.000000 16 H 4.033253 3.758487 5.114098 1.081232 1.796607 17 S 2.911194 2.775923 3.564846 2.911194 2.775923 18 O 3.434790 2.866522 4.003632 3.434791 2.866522 19 O 3.706508 3.903339 4.234080 3.706509 3.903339 16 17 18 19 16 H 0.000000 17 S 3.564847 0.000000 18 O 4.003633 1.406313 0.000000 19 O 4.234081 1.403674 2.649987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229414 0.6449507 0.6273507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008435572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914753292085E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548786 -0.000008541 -0.000799028 2 6 0.000548788 0.000008542 -0.000799033 3 6 0.000248004 -0.000005181 -0.000269143 4 6 -0.000149200 0.000011102 0.000406419 5 6 -0.000149198 -0.000011102 0.000406414 6 6 0.000248002 0.000005181 -0.000269139 7 1 0.000024463 -0.000000809 -0.000032356 8 1 -0.000043031 -0.000002357 0.000074325 9 1 -0.000043030 0.000002357 0.000074324 10 1 0.000024463 0.000000809 -0.000032356 11 6 0.000831506 0.000079161 -0.001352303 12 1 0.000072844 0.000021294 -0.000108737 13 1 0.000075112 0.000010766 -0.000146183 14 6 0.000831505 -0.000079161 -0.001352301 15 1 0.000072842 -0.000021293 -0.000108734 16 1 0.000075113 -0.000010766 -0.000146185 17 16 -0.001400084 0.000000000 0.002358605 18 8 -0.000364549 0.000000000 0.000659109 19 8 -0.001452335 -0.000000002 0.001436302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358605 RMS 0.000591541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996531 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12941 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744530 -0.744204 -0.752192 2 6 0 0.744530 0.744205 -0.752192 3 6 0 1.874287 1.416303 -0.087769 4 6 0 2.889053 0.729002 0.470548 5 6 0 2.889052 -0.729003 0.470548 6 6 0 1.874287 -1.416303 -0.087770 7 1 0 1.853076 2.506415 -0.080197 8 1 0 3.731562 1.229299 0.946482 9 1 0 3.731562 -1.229300 0.946482 10 1 0 1.853074 -2.506415 -0.080197 11 6 0 -0.231633 -1.475432 -1.318714 12 1 0 -1.061438 -1.062946 -1.876545 13 1 0 -0.245013 -2.556334 -1.300477 14 6 0 -0.231633 1.475433 -1.318713 15 1 0 -1.061438 1.062949 -1.876544 16 1 0 -0.245012 2.556336 -1.300475 17 16 0 -1.932432 0.000000 0.559147 18 8 0 -3.131867 0.000000 -0.174896 19 8 0 -1.461415 -0.000001 1.881413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 H 3.499568 2.187656 1.090345 2.129733 3.441584 8 H 3.962647 3.470328 2.134038 1.089326 2.184327 9 H 3.470328 3.962647 3.393870 2.184327 1.089326 10 H 2.187656 3.499568 3.922783 3.441584 2.129733 11 C 1.344818 2.490106 3.783154 4.218965 3.673866 12 H 2.151113 2.791323 4.238500 4.932170 4.607248 13 H 2.136265 3.489035 4.663040 4.873637 4.037082 14 C 2.490106 1.344818 2.440004 3.673866 4.218965 15 H 2.791323 2.151113 3.455873 4.607248 4.932170 16 H 3.489035 2.136265 2.694765 4.037082 4.873637 17 S 3.072389 3.072389 4.112849 4.877090 4.877090 18 O 3.989181 3.989181 5.203373 6.099141 6.099141 19 O 3.515097 3.515098 4.124379 4.631259 4.631258 6 7 8 9 10 6 C 0.000000 7 H 3.922783 0.000000 8 H 3.393871 2.492751 0.000000 9 H 2.134038 4.305618 2.458598 0.000000 10 H 1.090345 5.012830 4.305618 2.492751 0.000000 11 C 2.440004 4.662085 5.305996 4.571499 2.634930 12 H 3.455873 4.945867 6.016371 5.565070 3.715488 13 H 2.694765 5.614489 5.932368 4.756363 2.427662 14 C 3.783154 2.634930 4.571499 5.305996 4.662085 15 H 4.238500 3.715488 5.565070 6.016371 4.945867 16 H 4.663040 2.427662 4.756363 5.932368 5.614489 17 S 4.112848 4.584860 5.808789 5.808789 4.584859 18 O 5.203372 5.580389 7.062247 7.062246 5.580388 19 O 4.124378 4.595202 5.417775 5.417774 4.595200 11 12 13 14 15 11 C 0.000000 12 H 1.081617 0.000000 13 H 1.081139 1.796834 0.000000 14 C 2.950865 2.728209 4.031831 0.000000 15 H 2.728209 2.125895 3.754679 1.081617 0.000000 16 H 4.031831 3.754679 5.112670 1.081139 1.796834 17 S 2.931889 2.796619 3.583354 2.931889 2.796619 18 O 3.449142 2.883078 4.016927 3.449142 2.883078 19 O 3.732301 3.925823 4.258978 3.732302 3.925823 16 17 18 19 16 H 0.000000 17 S 3.583355 0.000000 18 O 4.016929 1.406223 0.000000 19 O 4.258980 1.403654 2.649305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112379 0.6419260 0.6261350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925807423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941190537964E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515704 -0.000007279 -0.000749761 2 6 0.000515702 0.000007280 -0.000749755 3 6 0.000237183 -0.000007368 -0.000261401 4 6 -0.000146945 0.000011595 0.000374252 5 6 -0.000146948 -0.000011594 0.000374258 6 6 0.000237185 0.000007367 -0.000261406 7 1 0.000023927 -0.000001074 -0.000031944 8 1 -0.000041853 -0.000002381 0.000068514 9 1 -0.000041854 0.000002381 0.000068515 10 1 0.000023926 0.000001074 -0.000031944 11 6 0.000762048 0.000065493 -0.001225128 12 1 0.000067650 0.000017379 -0.000101319 13 1 0.000067995 0.000008696 -0.000129120 14 6 0.000762050 -0.000065492 -0.001225132 15 1 0.000067652 -0.000017380 -0.000101322 16 1 0.000067993 -0.000008697 -0.000129117 17 16 -0.001245496 0.000000003 0.002156688 18 8 -0.000329131 -0.000000003 0.000614398 19 8 -0.001396787 -0.000000002 0.001340725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156688 RMS 0.000544947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247739 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37371 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749866 -0.744214 -0.760029 2 6 0 0.749867 0.744215 -0.760028 3 6 0 1.876650 1.416358 -0.090588 4 6 0 2.887635 0.729022 0.474484 5 6 0 2.887635 -0.729023 0.474484 6 6 0 1.876649 -1.416358 -0.090589 7 1 0 1.856011 2.506481 -0.084261 8 1 0 3.727296 1.229273 0.955465 9 1 0 3.727295 -1.229274 0.955465 10 1 0 1.856010 -2.506481 -0.084261 11 6 0 -0.223779 -1.474821 -1.331397 12 1 0 -1.053195 -1.060647 -1.888492 13 1 0 -0.236740 -2.555689 -1.316108 14 6 0 -0.223779 1.474823 -1.331396 15 1 0 -1.053195 1.060649 -1.888491 16 1 0 -0.236740 2.555691 -1.316106 17 16 0 -1.937215 0.000000 0.567476 18 8 0 -3.134399 0.000000 -0.170131 19 8 0 -1.472446 -0.000001 1.891967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 H 3.499606 2.187647 1.090337 2.129743 3.441647 8 H 3.962658 3.470344 2.134038 1.089323 2.184330 9 H 3.470344 3.962658 3.393890 2.184330 1.089323 10 H 2.187647 3.499606 3.922899 3.441647 2.129743 11 C 1.344706 2.489693 3.782900 4.218890 3.674006 12 H 2.150486 2.789622 4.236981 4.931198 4.606926 13 H 2.136366 3.488838 4.663205 4.874143 4.037902 14 C 2.489693 1.344706 2.440251 3.674006 4.218890 15 H 2.789622 2.150486 3.455861 4.606926 4.931198 16 H 3.488838 2.136366 2.695624 4.037902 4.874143 17 S 3.088128 3.088128 4.121248 4.880503 4.880502 18 O 3.998669 3.998669 5.207975 6.100156 6.100155 19 O 3.539154 3.539154 4.141624 4.642311 4.642310 6 7 8 9 10 6 C 0.000000 7 H 3.922899 0.000000 8 H 3.393890 2.492789 0.000000 9 H 2.134038 4.305648 2.458548 0.000000 10 H 1.090337 5.012963 4.305648 2.492789 0.000000 11 C 2.440251 4.661722 5.305927 4.571764 2.635373 12 H 3.455861 4.944000 6.015391 5.565035 3.716068 13 H 2.695624 5.614502 5.932923 4.757415 2.428882 14 C 3.782900 2.635373 4.571764 5.305927 4.661722 15 H 4.236981 3.716068 5.565035 6.015391 4.944000 16 H 4.663205 2.428882 4.757415 5.932923 5.614502 17 S 4.121248 4.593014 5.809332 5.809331 4.593013 18 O 5.207975 5.585160 7.061228 7.061227 5.585159 19 O 4.141622 4.611568 5.424525 5.424524 4.611566 11 12 13 14 15 11 C 0.000000 12 H 1.081585 0.000000 13 H 1.081054 1.797046 0.000000 14 C 2.949644 2.725233 4.030562 0.000000 15 H 2.725233 2.121296 3.751283 1.081585 0.000000 16 H 4.030562 3.751283 5.111380 1.081054 1.797046 17 S 2.952403 2.817489 3.601535 2.952403 2.817489 18 O 3.463430 2.899853 4.030042 3.463430 2.899853 19 O 3.758236 3.948748 4.283720 3.758237 3.948748 16 17 18 19 16 H 0.000000 17 S 3.601535 0.000000 18 O 4.030043 1.406169 0.000000 19 O 4.283721 1.403668 2.648458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996559 0.6389138 0.6249036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849661050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965607238010E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483065 -0.000006396 -0.000700181 2 6 0.000483071 0.000006396 -0.000700192 3 6 0.000225027 -0.000009045 -0.000249760 4 6 -0.000141513 0.000011830 0.000340976 5 6 -0.000141507 -0.000011830 0.000340965 6 6 0.000225021 0.000009046 -0.000249750 7 1 0.000023003 -0.000001285 -0.000030714 8 1 -0.000040152 -0.000002373 0.000062569 9 1 -0.000040150 0.000002373 0.000062565 10 1 0.000023003 0.000001285 -0.000030714 11 6 0.000702035 0.000053792 -0.001115048 12 1 0.000063139 0.000014131 -0.000094690 13 1 0.000062074 0.000007014 -0.000114920 14 6 0.000702033 -0.000053792 -0.001115043 15 1 0.000063136 -0.000014131 -0.000094684 16 1 0.000062077 -0.000007013 -0.000114925 17 16 -0.001122708 -0.000000007 0.001986644 18 8 -0.000294288 0.000000005 0.000565457 19 8 -0.001336368 0.000000000 0.001251447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986644 RMS 0.000503751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516549 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61801 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755254 -0.744223 -0.767925 2 6 0 0.755254 0.744223 -0.767925 3 6 0 1.879048 1.416406 -0.093488 4 6 0 2.886190 0.729040 0.478353 5 6 0 2.886189 -0.729041 0.478352 6 6 0 1.879047 -1.416405 -0.093488 7 1 0 1.859026 2.506540 -0.088445 8 1 0 3.722967 1.229251 0.964366 9 1 0 3.722967 -1.229252 0.964365 10 1 0 1.859024 -2.506540 -0.088446 11 6 0 -0.215942 -1.474286 -1.343901 12 1 0 -1.044858 -1.058602 -1.900557 13 1 0 -0.228546 -2.555114 -1.331197 14 6 0 -0.215942 1.474288 -1.343900 15 1 0 -1.044858 1.058604 -1.900556 16 1 0 -0.228545 2.555115 -1.331196 17 16 0 -1.941909 0.000000 0.575784 18 8 0 -3.136834 0.000000 -0.165421 19 8 0 -1.483818 -0.000001 1.902636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 H 3.499637 2.187639 1.090330 2.129749 3.441701 8 H 3.962670 3.470360 2.134039 1.089319 2.184333 9 H 3.470360 3.962670 3.393906 2.184333 1.089319 10 H 2.187639 3.499637 3.922999 3.441701 2.129749 11 C 1.344606 2.489329 3.782673 4.218824 3.674129 12 H 2.149905 2.788089 4.235609 4.930315 4.606621 13 H 2.136461 3.488662 4.663351 4.874599 4.038637 14 C 2.489329 1.344606 2.440464 3.674129 4.218824 15 H 2.788089 2.149905 3.455827 4.606621 4.930316 16 H 3.488662 2.136461 2.696391 4.038637 4.874599 17 S 3.103886 3.103886 4.129629 4.883803 4.883802 18 O 4.008145 4.008146 5.212528 6.101046 6.101046 19 O 3.563595 3.563595 4.159277 4.653714 4.653714 6 7 8 9 10 6 C 0.000000 7 H 3.922999 0.000000 8 H 3.393906 2.492821 0.000000 9 H 2.134039 4.305674 2.458503 0.000000 10 H 1.090330 5.013079 4.305674 2.492821 0.000000 11 C 2.440464 4.661399 5.305866 4.571995 2.635754 12 H 3.455827 4.942320 6.014500 5.564985 3.716558 13 H 2.696391 5.614510 5.933421 4.758357 2.429967 14 C 3.782673 2.635754 4.571995 5.305866 4.661399 15 H 4.235609 3.716558 5.564985 6.014500 4.942320 16 H 4.663351 2.429967 4.758357 5.933421 5.614510 17 S 4.129629 4.601200 5.809723 5.809722 4.601199 18 O 5.212528 5.589927 7.060053 7.060053 5.589926 19 O 4.159276 4.628365 5.431577 5.431576 4.628363 11 12 13 14 15 11 C 0.000000 12 H 1.081555 0.000000 13 H 1.080976 1.797243 0.000000 14 C 2.948574 2.722591 4.029441 0.000000 15 H 2.722591 2.117206 3.748265 1.081555 0.000000 16 H 4.029441 3.748265 5.110229 1.080976 1.797243 17 S 2.972822 2.838591 3.619502 2.972823 2.838591 18 O 3.477635 2.916796 4.042992 3.477636 2.916796 19 O 3.784314 3.972103 4.308363 3.784315 3.972103 16 17 18 19 16 H 0.000000 17 S 3.619503 0.000000 18 O 4.042993 1.406140 0.000000 19 O 4.308364 1.403704 2.647512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881991 0.6359114 0.6236536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780790138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988208514451E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451594 -0.000005788 -0.000651693 2 6 0.000451586 0.000005788 -0.000651675 3 6 0.000212023 -0.000010224 -0.000235636 4 6 -0.000133625 0.000011786 0.000307741 5 6 -0.000133634 -0.000011785 0.000307758 6 6 0.000212030 0.000010224 -0.000235652 7 1 0.000021812 -0.000001427 -0.000028946 8 1 -0.000038059 -0.000002335 0.000056694 9 1 -0.000038062 0.000002335 0.000056700 10 1 0.000021811 0.000001427 -0.000028946 11 6 0.000649987 0.000044143 -0.001019559 12 1 0.000059233 0.000011477 -0.000088777 13 1 0.000057107 0.000005670 -0.000103077 14 6 0.000649991 -0.000044141 -0.001019569 15 1 0.000059240 -0.000011477 -0.000088786 16 1 0.000057102 -0.000005670 -0.000103069 17 16 -0.001025442 0.000000013 0.001842721 18 8 -0.000260679 -0.000000011 0.000514874 19 8 -0.001274015 -0.000000005 0.001168895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842721 RMS 0.000467248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770437 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86231 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760674 -0.744229 -0.775840 2 6 0 0.760674 0.744229 -0.775839 3 6 0 1.881465 1.416445 -0.096430 4 6 0 2.884745 0.729055 0.482114 5 6 0 2.884744 -0.729056 0.482114 6 6 0 1.881464 -1.416445 -0.096431 7 1 0 1.862079 2.506589 -0.092667 8 1 0 3.718629 1.229231 0.973101 9 1 0 3.718628 -1.229232 0.973101 10 1 0 1.862078 -2.506589 -0.092668 11 6 0 -0.208105 -1.473821 -1.356257 12 1 0 -1.036409 -1.056783 -1.912756 13 1 0 -0.220391 -2.554603 -1.345839 14 6 0 -0.208104 1.473822 -1.356256 15 1 0 -1.036408 1.056785 -1.912755 16 1 0 -0.220391 2.554605 -1.345837 17 16 0 -1.946561 0.000000 0.584104 18 8 0 -3.139154 0.000000 -0.160823 19 8 0 -1.495481 -0.000001 1.913408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 H 3.499662 2.187631 1.090323 2.129752 3.441746 8 H 3.962680 3.470377 2.134038 1.089315 2.184335 9 H 3.470377 3.962680 3.393917 2.184335 1.089315 10 H 2.187631 3.499662 3.923084 3.441746 2.129752 11 C 1.344515 2.489008 3.782472 4.218766 3.674234 12 H 2.149366 2.786706 4.234369 4.929509 4.606326 13 H 2.136550 3.488508 4.663480 4.875007 4.039294 14 C 2.489008 1.344515 2.440646 3.674234 4.218766 15 H 2.786706 2.149366 3.455774 4.606326 4.929509 16 H 3.488508 2.136550 2.697076 4.039294 4.875007 17 S 3.119686 3.119687 4.138022 4.887068 4.887068 18 O 4.017559 4.017559 5.216998 6.101823 6.101822 19 O 3.588337 3.588337 4.177264 4.665458 4.665458 6 7 8 9 10 6 C 0.000000 7 H 3.923084 0.000000 8 H 3.393917 2.492847 0.000000 9 H 2.134038 4.305694 2.458463 0.000000 10 H 1.090323 5.013179 4.305694 2.492847 0.000000 11 C 2.440646 4.661114 5.305811 4.572195 2.636081 12 H 3.455774 4.940807 6.013686 5.564915 3.716972 13 H 2.697076 5.614516 5.933866 4.759198 2.430930 14 C 3.782472 2.636081 4.572195 5.305811 4.661114 15 H 4.234369 3.716972 5.564915 6.013686 4.940807 16 H 4.663480 2.430930 4.759198 5.933866 5.614516 17 S 4.138021 4.609419 5.810052 5.810051 4.609418 18 O 5.216998 5.594637 7.058752 7.058751 5.594636 19 O 4.177263 4.645486 5.438946 5.438945 4.645484 11 12 13 14 15 11 C 0.000000 12 H 1.081526 0.000000 13 H 1.080903 1.797427 0.000000 14 C 2.947643 2.720247 4.028458 0.000000 15 H 2.720247 2.113569 3.745585 1.081526 0.000000 16 H 4.028458 3.745585 5.109208 1.080903 1.797427 17 S 2.993221 2.859978 3.637353 2.993222 2.859978 18 O 3.491741 2.933870 4.055790 3.491742 2.933871 19 O 3.810536 3.995881 4.332959 3.810537 3.995881 16 17 18 19 16 H 0.000000 17 S 3.637353 0.000000 18 O 4.055791 1.406127 0.000000 19 O 4.332960 1.403753 2.646525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768718 0.6329155 0.6223822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719632876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100917990851E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421752 -0.000005405 -0.000605328 2 6 0.000421756 0.000005405 -0.000605341 3 6 0.000198779 -0.000010957 -0.000220376 4 6 -0.000124098 0.000011515 0.000275613 5 6 -0.000124092 -0.000011516 0.000275600 6 6 0.000198777 0.000010958 -0.000220368 7 1 0.000020446 -0.000001502 -0.000026869 8 1 -0.000035717 -0.000002272 0.000051072 9 1 -0.000035716 0.000002272 0.000051068 10 1 0.000020447 0.000001502 -0.000026870 11 6 0.000604699 0.000036353 -0.000936490 12 1 0.000055871 0.000009325 -0.000083516 13 1 0.000052879 0.000004609 -0.000093108 14 6 0.000604698 -0.000036354 -0.000936484 15 1 0.000055867 -0.000009324 -0.000083509 16 1 0.000052884 -0.000004608 -0.000093114 17 16 -0.000948161 0.000000003 0.001719923 18 8 -0.000228827 0.000000000 0.000464913 19 8 -0.001212245 -0.000000004 0.001093184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719923 RMS 0.000434876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991885 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10661 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766112 -0.744233 -0.783740 2 6 0 0.766112 0.744234 -0.783740 3 6 0 1.883889 1.416477 -0.099385 4 6 0 2.883325 0.729069 0.485735 5 6 0 2.883324 -0.729070 0.485735 6 6 0 1.883888 -1.416477 -0.099385 7 1 0 1.865136 2.506630 -0.096860 8 1 0 3.714327 1.229213 0.981608 9 1 0 3.714327 -1.229214 0.981607 10 1 0 1.865135 -2.506630 -0.096861 11 6 0 -0.200253 -1.473416 -1.368487 12 1 0 -1.027831 -1.055165 -1.925102 13 1 0 -0.212251 -2.554152 -1.360105 14 6 0 -0.200253 1.473418 -1.368486 15 1 0 -1.027831 1.055167 -1.925101 16 1 0 -0.212251 2.554154 -1.360104 17 16 0 -1.951211 0.000000 0.592465 18 8 0 -3.141341 0.000000 -0.156381 19 8 0 -1.507397 -0.000001 1.924269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 H 3.499682 2.187624 1.090317 2.129753 3.441784 8 H 3.962690 3.470393 2.134038 1.089311 2.184337 9 H 3.470393 3.962690 3.393925 2.184336 1.089311 10 H 2.187624 3.499682 3.923153 3.441784 2.129753 11 C 1.344433 2.488727 3.782295 4.218712 3.674322 12 H 2.148865 2.785458 4.233246 4.928769 4.606041 13 H 2.136633 3.488372 4.663595 4.875373 4.039881 14 C 2.488727 1.344433 2.440800 3.674322 4.218712 15 H 2.785458 2.148865 3.455705 4.606041 4.928769 16 H 3.488372 2.136633 2.697688 4.039881 4.875373 17 S 3.135549 3.135549 4.146451 4.890365 4.890364 18 O 4.026866 4.026867 5.221359 6.102496 6.102495 19 O 3.613314 3.613314 4.195522 4.677538 4.677537 6 7 8 9 10 6 C 0.000000 7 H 3.923153 0.000000 8 H 3.393925 2.492869 0.000000 9 H 2.134038 4.305709 2.458427 0.000000 10 H 1.090317 5.013261 4.305709 2.492869 0.000000 11 C 2.440800 4.660863 5.305760 4.572364 2.636360 12 H 3.455705 4.939445 6.012937 5.564828 3.717321 13 H 2.697688 5.614521 5.934264 4.759947 2.431785 14 C 3.782295 2.636360 4.572364 5.305760 4.660863 15 H 4.233246 3.717321 5.564828 6.012937 4.939445 16 H 4.663595 2.431785 4.759947 5.934264 5.614521 17 S 4.146450 4.617669 5.810397 5.810397 4.617668 18 O 5.221358 5.599246 7.057349 7.057348 5.599245 19 O 4.195521 4.662847 5.446648 5.446648 4.662845 11 12 13 14 15 11 C 0.000000 12 H 1.081499 0.000000 13 H 1.080835 1.797597 0.000000 14 C 2.946834 2.718168 4.027597 0.000000 15 H 2.718168 2.110332 3.743204 1.081499 0.000000 16 H 4.027597 3.743204 5.108306 1.080835 1.797597 17 S 3.013659 2.881691 3.655161 3.013659 2.881691 18 O 3.505731 2.951045 4.068441 3.505732 2.951045 19 O 3.836902 4.020076 4.357545 3.836903 4.020076 16 17 18 19 16 H 0.000000 17 S 3.655162 0.000000 18 O 4.068442 1.406123 0.000000 19 O 4.357547 1.403807 2.645540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656787 0.6299235 0.6210869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666524791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102869136101E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393917 -0.000005191 -0.000561868 2 6 0.000393909 0.000005193 -0.000561849 3 6 0.000185793 -0.000011328 -0.000205049 4 6 -0.000113646 0.000011068 0.000245354 5 6 -0.000113654 -0.000011068 0.000245370 6 6 0.000185800 0.000011328 -0.000205065 7 1 0.000019013 -0.000001517 -0.000024684 8 1 -0.000033238 -0.000002188 0.000045798 9 1 -0.000033241 0.000002188 0.000045804 10 1 0.000019013 0.000001517 -0.000024684 11 6 0.000565133 0.000030146 -0.000863950 12 1 0.000052945 0.000007582 -0.000078775 13 1 0.000049259 0.000003771 -0.000084671 14 6 0.000565137 -0.000030144 -0.000863958 15 1 0.000052952 -0.000007583 -0.000078785 16 1 0.000049253 -0.000003771 -0.000084663 17 16 -0.000886079 0.000000012 0.001614003 18 8 -0.000199249 -0.000000010 0.000417353 19 8 -0.001153018 -0.000000003 0.001024318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614003 RMS 0.000406169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 68 Maximum DWI gradient std dev = 0.004165378 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35092 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771557 -0.744236 -0.791600 2 6 0 0.771557 0.744236 -0.791600 3 6 0 1.886311 1.416503 -0.102330 4 6 0 2.881952 0.729081 0.489192 5 6 0 2.881951 -0.729082 0.489192 6 6 0 1.886311 -1.416503 -0.102330 7 1 0 1.868173 2.506664 -0.100976 8 1 0 3.710100 1.229197 0.989837 9 1 0 3.710099 -1.229198 0.989837 10 1 0 1.868172 -2.506663 -0.100977 11 6 0 -0.192378 -1.473067 -1.380610 12 1 0 -1.019117 -1.053724 -1.937601 13 1 0 -0.204107 -2.553755 -1.374054 14 6 0 -0.192377 1.473068 -1.380609 15 1 0 -1.019117 1.053726 -1.937600 16 1 0 -0.204106 2.553756 -1.374052 17 16 0 -1.955888 0.000000 0.600885 18 8 0 -3.143386 0.000000 -0.152125 19 8 0 -1.519538 -0.000001 1.935211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 H 3.499696 2.187619 1.090312 2.129753 3.441815 8 H 3.962699 3.470408 2.134037 1.089307 2.184337 9 H 3.470408 3.962699 3.393930 2.184337 1.089307 10 H 2.187619 3.499696 3.923209 3.441815 2.129753 11 C 1.344358 2.488481 3.782137 4.218663 3.674394 12 H 2.148398 2.784330 4.232228 4.928088 4.605763 13 H 2.136710 3.488254 4.663698 4.875700 4.040405 14 C 2.488481 1.344358 2.440931 3.674394 4.218663 15 H 2.784330 2.148398 3.455624 4.605763 4.928088 16 H 3.488254 2.136710 2.698234 4.040405 4.875700 17 S 3.151485 3.151485 4.154935 4.893744 4.893743 18 O 4.036037 4.036038 5.225593 6.103077 6.103076 19 O 3.638475 3.638475 4.214008 4.689951 4.689950 6 7 8 9 10 6 C 0.000000 7 H 3.923209 0.000000 8 H 3.393930 2.492888 0.000000 9 H 2.134037 4.305720 2.458394 0.000000 10 H 1.090312 5.013327 4.305720 2.492888 0.000000 11 C 2.440931 4.660642 5.305711 4.572506 2.636597 12 H 3.455624 4.938218 6.012246 5.564725 3.717615 13 H 2.698234 5.614526 5.934619 4.760612 2.432546 14 C 3.782137 2.636597 4.572506 5.305711 4.660642 15 H 4.232228 3.717615 5.564725 6.012246 4.938217 16 H 4.663698 2.432546 4.760612 5.934619 5.614526 17 S 4.154935 4.625950 5.810819 5.810819 4.625949 18 O 5.225592 5.603723 7.055868 7.055867 5.603721 19 O 4.214007 4.680386 5.454701 5.454700 4.680384 11 12 13 14 15 11 C 0.000000 12 H 1.081474 0.000000 13 H 1.080771 1.797754 0.000000 14 C 2.946135 2.716324 4.026845 0.000000 15 H 2.716324 2.107450 3.741089 1.081474 0.000000 16 H 4.026845 3.741089 5.107511 1.080771 1.797754 17 S 3.034175 2.903754 3.672980 3.034175 2.903754 18 O 3.519595 2.968295 4.080948 3.519596 2.968296 19 O 3.863411 4.044678 4.382151 3.863411 4.044679 16 17 18 19 16 H 0.000000 17 S 3.672981 0.000000 18 O 4.080949 1.406121 0.000000 19 O 4.382152 1.403861 2.644590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546260 0.6269330 0.6197651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621873403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689933636E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 0.000368339 -0.000005077 -0.000521847 2 6 0.000368346 0.000005076 -0.000521863 3 6 0.000173396 -0.000011412 -0.000190297 4 6 -0.000102850 0.000010479 0.000217451 5 6 -0.000102840 -0.000010480 0.000217432 6 6 0.000173392 0.000011413 -0.000190286 7 1 0.000017594 -0.000001488 -0.000022538 8 1 -0.000030757 -0.000002091 0.000040994 9 1 -0.000030754 0.000002091 0.000040988 10 1 0.000017594 0.000001488 -0.000022538 11 6 0.000530409 0.000025218 -0.000800357 12 1 0.000050419 0.000006170 -0.000074519 13 1 0.000046119 0.000003107 -0.000077460 14 6 0.000530406 -0.000025219 -0.000800350 15 1 0.000050412 -0.000006169 -0.000074510 16 1 0.000046126 -0.000003106 -0.000077468 17 16 -0.000835449 0.000000002 0.001521690 18 8 -0.000172221 0.000000000 0.000373445 19 8 -0.001097681 -0.000000003 0.000962032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521690 RMS 0.000380728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004295117 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59522 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777002 -0.744237 -0.799402 2 6 0 0.777002 0.744238 -0.799402 3 6 0 1.888727 1.416524 -0.105250 4 6 0 2.880642 0.729092 0.492470 5 6 0 2.880641 -0.729092 0.492470 6 6 0 1.888726 -1.416524 -0.105251 7 1 0 1.871171 2.506689 -0.104985 8 1 0 3.705975 1.229181 0.997758 9 1 0 3.705974 -1.229183 0.997757 10 1 0 1.871170 -2.506689 -0.104985 11 6 0 -0.184473 -1.472765 -1.392636 12 1 0 -1.010261 -1.052440 -1.950252 13 1 0 -0.195946 -2.553405 -1.387724 14 6 0 -0.184473 1.472767 -1.392635 15 1 0 -1.010261 1.052442 -1.950251 16 1 0 -0.195945 2.553407 -1.387722 17 16 0 -1.960613 0.000000 0.609376 18 8 0 -3.145285 0.000000 -0.148072 19 8 0 -1.531886 -0.000001 1.946224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 H 3.499706 2.187614 1.090307 2.129750 3.441840 8 H 3.962707 3.470423 2.134037 1.089302 2.184337 9 H 3.470423 3.962707 3.393932 2.184337 1.089302 10 H 2.187614 3.499706 3.923252 3.441840 2.129750 11 C 1.344289 2.488265 3.781998 4.218617 3.674452 12 H 2.147965 2.783310 4.231305 4.927461 4.605493 13 H 2.136783 3.488151 4.663790 4.875993 4.040871 14 C 2.488265 1.344289 2.441040 3.674452 4.218617 15 H 2.783310 2.147965 3.455533 4.605493 4.927461 16 H 3.488151 2.136783 2.698721 4.040871 4.875993 17 S 3.167504 3.167504 4.163490 4.897243 4.897243 18 O 4.045052 4.045053 5.229689 6.103578 6.103577 19 O 3.663784 3.663785 4.232692 4.702699 4.702699 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393932 2.492904 0.000000 9 H 2.134037 4.305726 2.458364 0.000000 10 H 1.090307 5.013378 4.305726 2.492904 0.000000 11 C 2.441040 4.660448 5.305665 4.572624 2.636799 12 H 3.455533 4.937111 6.011608 5.564608 3.717861 13 H 2.698721 5.614530 5.934936 4.761204 2.433222 14 C 3.781998 2.636799 4.572624 5.305665 4.660448 15 H 4.231305 3.717861 5.564608 6.011608 4.937111 16 H 4.663790 2.433221 4.761204 5.934936 5.614530 17 S 4.163489 4.634261 5.811364 5.811363 4.634260 18 O 5.229688 5.608046 7.054330 7.054329 5.608044 19 O 4.232691 4.698058 5.463119 5.463118 4.698056 11 12 13 14 15 11 C 0.000000 12 H 1.081450 0.000000 13 H 1.080712 1.797900 0.000000 14 C 2.945532 2.714688 4.026191 0.000000 15 H 2.714688 2.104882 3.739208 1.081450 0.000000 16 H 4.026191 3.739208 5.106812 1.080712 1.797900 17 S 3.054793 2.926174 3.690845 3.054793 2.926174 18 O 3.533324 2.985600 4.093313 3.533325 2.985601 19 O 3.890056 4.069674 4.406792 3.890057 4.069674 16 17 18 19 16 H 0.000000 17 S 3.690846 0.000000 18 O 4.093315 1.406120 0.000000 19 O 4.406794 1.403913 2.643696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437208 0.6239426 0.6184149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586245261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394761339E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 0.000345098 -0.000005050 -0.000485502 2 6 0.000345091 0.000005052 -0.000485485 3 6 0.000161953 -0.000011295 -0.000176702 4 6 -0.000092235 0.000009827 0.000192220 5 6 -0.000092243 -0.000009826 0.000192236 6 6 0.000161962 0.000011294 -0.000176721 7 1 0.000016241 -0.000001432 -0.000020517 8 1 -0.000028340 -0.000001985 0.000036655 9 1 -0.000028342 0.000001985 0.000036661 10 1 0.000016241 0.000001432 -0.000020516 11 6 0.000499845 0.000021332 -0.000744431 12 1 0.000048189 0.000005025 -0.000070618 13 1 0.000043384 0.000002580 -0.000071267 14 6 0.000499850 -0.000021331 -0.000744441 15 1 0.000048196 -0.000005026 -0.000070628 16 1 0.000043377 -0.000002581 -0.000071258 17 16 -0.000793252 0.000000015 0.001440341 18 8 -0.000147933 -0.000000012 0.000333983 19 8 -0.001047084 -0.000000005 0.000905991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440341 RMS 0.000358203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380677 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83952 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782441 -0.744237 -0.807134 2 6 0 0.782441 0.744237 -0.807134 3 6 0 1.891133 1.416539 -0.108138 4 6 0 2.879407 0.729101 0.495562 5 6 0 2.879406 -0.729102 0.495562 6 6 0 1.891132 -1.416539 -0.108139 7 1 0 1.874121 2.506708 -0.108868 8 1 0 3.701972 1.229168 1.005354 9 1 0 3.701971 -1.229169 1.005354 10 1 0 1.874120 -2.506708 -0.108869 11 6 0 -0.176537 -1.472505 -1.404570 12 1 0 -1.001264 -1.051296 -1.963046 13 1 0 -0.187763 -2.553098 -1.401146 14 6 0 -0.176537 1.472507 -1.404569 15 1 0 -1.001263 1.051298 -1.963046 16 1 0 -0.187763 2.553100 -1.401144 17 16 0 -1.965398 0.000000 0.617939 18 8 0 -3.147035 0.000000 -0.144226 19 8 0 -1.544430 -0.000001 1.957300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 H 3.499712 2.187611 1.090302 2.129747 3.441860 8 H 3.962714 3.470437 2.134036 1.089297 2.184336 9 H 3.470437 3.962714 3.393932 2.184336 1.089297 10 H 2.187611 3.499712 3.923284 3.441860 2.129747 11 C 1.344226 2.488075 3.781875 4.218574 3.674499 12 H 2.147561 2.782387 4.230467 4.926882 4.605232 13 H 2.136850 3.488061 4.663872 4.876255 4.041286 14 C 2.488075 1.344226 2.441132 3.674499 4.218574 15 H 2.782387 2.147561 3.455436 4.605232 4.926882 16 H 3.488061 2.136850 2.699155 4.041286 4.876255 17 S 3.183605 3.183605 4.172122 4.900887 4.900887 18 O 4.053902 4.053902 5.233644 6.104009 6.104008 19 O 3.689216 3.689217 4.251555 4.715783 4.715782 6 7 8 9 10 6 C 0.000000 7 H 3.923284 0.000000 8 H 3.393932 2.492918 0.000000 9 H 2.134036 4.305729 2.458337 0.000000 10 H 1.090302 5.013416 4.305729 2.492918 0.000000 11 C 2.441132 4.660277 5.305620 4.572721 2.636970 12 H 3.455436 4.936112 6.011018 5.564482 3.718067 13 H 2.699155 5.614533 5.935218 4.761729 2.433822 14 C 3.781875 2.636970 4.572721 5.305620 4.660277 15 H 4.230467 3.718067 5.564482 6.011018 4.936112 16 H 4.663872 2.433822 4.761729 5.935218 5.614533 17 S 4.172122 4.642600 5.812059 5.812058 4.642600 18 O 5.233643 5.612205 7.052751 7.052750 5.612204 19 O 4.251554 4.715839 5.471910 5.471909 4.715837 11 12 13 14 15 11 C 0.000000 12 H 1.081428 0.000000 13 H 1.080657 1.798034 0.000000 14 C 2.945012 2.713236 4.025622 0.000000 15 H 2.713236 2.102594 3.737537 1.081428 0.000000 16 H 4.025622 3.737537 5.106198 1.080657 1.798034 17 S 3.075522 2.948942 3.708773 3.075523 2.948943 18 O 3.546914 3.002943 4.105539 3.546915 3.002944 19 O 3.916832 4.095041 4.431479 3.916833 4.095042 16 17 18 19 16 H 0.000000 17 S 3.708773 0.000000 18 O 4.105540 1.406116 0.000000 19 O 4.431480 1.403959 2.642869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329709 0.6209513 0.6170346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560410566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996731759E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 0.000324217 -0.000005057 -0.000452860 2 6 0.000324232 0.000005055 -0.000452889 3 6 0.000151580 -0.000011034 -0.000164456 4 6 -0.000082152 0.000009142 0.000169758 5 6 -0.000082138 -0.000009143 0.000169731 6 6 0.000151568 0.000011036 -0.000164431 7 1 0.000015001 -0.000001358 -0.000018696 8 1 -0.000026069 -0.000001879 0.000032828 9 1 -0.000026065 0.000001879 0.000032818 10 1 0.000015002 0.000001358 -0.000018696 11 6 0.000472826 0.000018266 -0.000695125 12 1 0.000046246 0.000004094 -0.000067073 13 1 0.000040969 0.000002157 -0.000065886 14 6 0.000472818 -0.000018267 -0.000695111 15 1 0.000046234 -0.000004093 -0.000067055 16 1 0.000040980 -0.000002157 -0.000065899 17 16 -0.000757366 -0.000000009 0.001368143 18 8 -0.000126366 0.000000009 0.000299249 19 8 -0.001001518 -0.000000001 0.000855651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368143 RMS 0.000338271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004437557 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08382 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787873 -0.744235 -0.814790 2 6 0 0.787873 0.744236 -0.814790 3 6 0 1.893530 1.416550 -0.110991 4 6 0 2.878254 0.729109 0.498465 5 6 0 2.878254 -0.729110 0.498465 6 6 0 1.893529 -1.416550 -0.110991 7 1 0 1.877019 2.506721 -0.112624 8 1 0 3.698104 1.229155 1.012624 9 1 0 3.698103 -1.229156 1.012623 10 1 0 1.877018 -2.506721 -0.112624 11 6 0 -0.168571 -1.472282 -1.416415 12 1 0 -0.992130 -1.050276 -1.975970 13 1 0 -0.179559 -2.552828 -1.414337 14 6 0 -0.168571 1.472283 -1.416414 15 1 0 -0.992131 1.050278 -1.975969 16 1 0 -0.179558 2.552830 -1.414336 17 16 0 -1.970247 0.000000 0.626574 18 8 0 -3.148642 0.000000 -0.140583 19 8 0 -1.557164 -0.000001 1.968431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 H 3.499713 2.187609 1.090297 2.129743 3.441875 8 H 3.962720 3.470450 2.134036 1.089292 2.184334 9 H 3.470450 3.962720 3.393929 2.184334 1.089292 10 H 2.187609 3.499713 3.923307 3.441875 2.129743 11 C 1.344169 2.487909 3.781765 4.218534 3.674535 12 H 2.147187 2.781551 4.229707 4.926349 4.604981 13 H 2.136912 3.487982 4.663945 4.876489 4.041655 14 C 2.487909 1.344169 2.441208 3.674535 4.218534 15 H 2.781551 2.147187 3.455335 4.604981 4.926349 16 H 3.487982 2.136912 2.699543 4.041655 4.876489 17 S 3.199788 3.199788 4.180836 4.904689 4.904689 18 O 4.062585 4.062585 5.237461 6.104381 6.104380 19 O 3.714755 3.714755 4.270586 4.729200 4.729199 6 7 8 9 10 6 C 0.000000 7 H 3.923307 0.000000 8 H 3.393929 2.492931 0.000000 9 H 2.134036 4.305729 2.458311 0.000000 10 H 1.090297 5.013443 4.305729 2.492931 0.000000 11 C 2.441208 4.660126 5.305578 4.572801 2.637114 12 H 3.455335 4.935211 6.010474 5.564349 3.718239 13 H 2.699543 5.614536 5.935470 4.762196 2.434356 14 C 3.781765 2.637114 4.572801 5.305578 4.660126 15 H 4.229707 3.718239 5.564349 6.010474 4.935211 16 H 4.663945 2.434356 4.762196 5.935470 5.614536 17 S 4.180835 4.650970 5.812921 5.812921 4.650969 18 O 5.237460 5.616201 7.051144 7.051144 5.616199 19 O 4.270584 4.733715 5.481079 5.481078 4.733713 11 12 13 14 15 11 C 0.000000 12 H 1.081407 0.000000 13 H 1.080604 1.798157 0.000000 14 C 2.944565 2.711948 4.025127 0.000000 15 H 2.711948 2.100554 3.736051 1.081407 0.000000 16 H 4.025127 3.736051 5.105659 1.080604 1.798157 17 S 3.096361 2.972041 3.726770 3.096361 2.972040 18 O 3.560363 3.020309 4.117625 3.560364 3.020309 19 O 3.943727 4.120757 4.456214 3.943727 4.120757 16 17 18 19 16 H 0.000000 17 S 3.726771 0.000000 18 O 4.117627 1.406110 0.000000 19 O 4.456216 1.404001 2.642110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223840 0.6179590 0.6156231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545284894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507673421E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305642 -0.000005095 -0.000423854 2 6 0.000305634 0.000005097 -0.000423834 3 6 0.000142322 -0.000010703 -0.000153620 4 6 -0.000072808 0.000008473 0.000149956 5 6 -0.000072815 -0.000008471 0.000149972 6 6 0.000142322 0.000010701 -0.000153630 7 1 0.000013895 -0.000001279 -0.000017091 8 1 -0.000023971 -0.000001771 0.000029455 9 1 -0.000023973 0.000001771 0.000029461 10 1 0.000013894 0.000001279 -0.000017091 11 6 0.000448842 0.000015854 -0.000651515 12 1 0.000044509 0.000003336 -0.000063781 13 1 0.000038845 0.000001817 -0.000061222 14 6 0.000448846 -0.000015851 -0.000651524 15 1 0.000044516 -0.000003337 -0.000063792 16 1 0.000038838 -0.000001818 -0.000061214 17 16 -0.000726208 0.000000004 0.001303637 18 8 -0.000107416 -0.000000003 0.000269196 19 8 -0.000960914 -0.000000003 0.000810490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303637 RMS 0.000320630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004476421 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32812 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793297 -0.744232 -0.822369 2 6 0 0.793298 0.744233 -0.822368 3 6 0 1.895920 1.416557 -0.113810 4 6 0 2.877186 0.729117 0.501185 5 6 0 2.877186 -0.729117 0.501184 6 6 0 1.895919 -1.416557 -0.113810 7 1 0 1.879867 2.506730 -0.116254 8 1 0 3.694373 1.229143 1.019572 9 1 0 3.694373 -1.229144 1.019572 10 1 0 1.879866 -2.506729 -0.116255 11 6 0 -0.160577 -1.472090 -1.428170 12 1 0 -0.982871 -1.049366 -1.989005 13 1 0 -0.171335 -2.552592 -1.427314 14 6 0 -0.160577 1.472091 -1.428169 15 1 0 -0.982871 1.049368 -1.989004 16 1 0 -0.171334 2.552593 -1.427313 17 16 0 -1.975161 0.000000 0.635274 18 8 0 -3.150111 0.000000 -0.137133 19 8 0 -1.570082 -0.000001 1.979607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 H 3.499712 2.187607 1.090293 2.129738 3.441886 8 H 3.962726 3.470464 2.134037 1.089287 2.184332 9 H 3.470464 3.962726 3.393924 2.184332 1.089287 10 H 2.187607 3.499712 3.923321 3.441886 2.129738 11 C 1.344116 2.487762 3.781667 4.218498 3.674564 12 H 2.146840 2.780794 4.229016 4.925859 4.604741 13 H 2.136969 3.487912 4.664009 4.876699 4.041985 14 C 2.487762 1.344116 2.441271 3.674564 4.218498 15 H 2.780794 2.146840 3.455231 4.604741 4.925859 16 H 3.487912 2.136969 2.699890 4.041985 4.876699 17 S 3.216048 3.216048 4.189633 4.908652 4.908652 18 O 4.071106 4.071106 5.241146 6.104701 6.104701 19 O 3.740389 3.740390 4.289779 4.742946 4.742946 6 7 8 9 10 6 C 0.000000 7 H 3.923321 0.000000 8 H 3.393924 2.492942 0.000000 9 H 2.134037 4.305727 2.458287 0.000000 10 H 1.090293 5.013459 4.305727 2.492942 0.000000 11 C 2.441271 4.659993 5.305539 4.572866 2.637235 12 H 3.455231 4.934398 6.009971 5.564213 3.718381 13 H 2.699890 5.614538 5.935694 4.762610 2.434831 14 C 3.781667 2.637235 4.572866 5.305539 4.659993 15 H 4.229016 3.718381 5.564213 6.009971 4.934398 16 H 4.664009 2.434831 4.762610 5.935694 5.614538 17 S 4.189633 4.659370 5.813957 5.813957 4.659369 18 O 5.241145 5.620037 7.049520 7.049519 5.620035 19 O 4.289777 4.751682 5.490624 5.490623 4.751680 11 12 13 14 15 11 C 0.000000 12 H 1.081387 0.000000 13 H 1.080556 1.798270 0.000000 14 C 2.944181 2.710803 4.024698 0.000000 15 H 2.710803 2.098735 3.734729 1.081387 0.000000 16 H 4.024698 3.734729 5.105185 1.080556 1.798270 17 S 3.117300 2.995438 3.744834 3.117301 2.995438 18 O 3.573673 3.037685 4.129577 3.573674 3.037686 19 O 3.970729 4.146790 4.480996 3.970730 4.146791 16 17 18 19 16 H 0.000000 17 S 3.744835 0.000000 18 O 4.129578 1.406101 0.000000 19 O 4.480997 1.404037 2.641416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119671 0.6149657 0.6141797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541892413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938115022E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-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 0.000289130 -0.000005133 -0.000398105 2 6 0.000289143 0.000005132 -0.000398129 3 6 0.000134248 -0.000010324 -0.000144259 4 6 -0.000064398 0.000007864 0.000132728 5 6 -0.000064393 -0.000007865 0.000132716 6 6 0.000134242 0.000010325 -0.000144244 7 1 0.000012917 -0.000001201 -0.000015696 8 1 -0.000022083 -0.000001673 0.000026529 9 1 -0.000022080 0.000001673 0.000026523 10 1 0.000012917 0.000001202 -0.000015695 11 6 0.000427523 0.000013962 -0.000612915 12 1 0.000042967 0.000002721 -0.000060756 13 1 0.000036932 0.000001544 -0.000057110 14 6 0.000427517 -0.000013962 -0.000612904 15 1 0.000042959 -0.000002719 -0.000060743 16 1 0.000036939 -0.000001543 -0.000057118 17 16 -0.000698643 -0.000000014 0.001245708 18 8 -0.000090884 0.000000013 0.000243539 19 8 -0.000924952 0.000000000 0.000769930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245708 RMS 0.000304998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 35 Maximum DWI gradient std dev = 0.004509121 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57243 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798715 -0.744228 -0.829871 2 6 0 0.798715 0.744229 -0.829871 3 6 0 1.898305 1.416561 -0.116599 4 6 0 2.876203 0.729123 0.503728 5 6 0 2.876203 -0.729124 0.503728 6 6 0 1.898304 -1.416561 -0.116599 7 1 0 1.882669 2.506733 -0.119772 8 1 0 3.690779 1.229132 1.026214 9 1 0 3.690779 -1.229133 1.026214 10 1 0 1.882668 -2.506733 -0.119772 11 6 0 -0.152559 -1.471925 -1.439833 12 1 0 -0.973495 -1.048554 -2.002132 13 1 0 -0.163095 -2.552383 -1.440086 14 6 0 -0.152559 1.471926 -1.439832 15 1 0 -0.973496 1.048556 -2.002130 16 1 0 -0.163094 2.552385 -1.440085 17 16 0 -1.980137 0.000000 0.644033 18 8 0 -3.151450 0.000000 -0.133858 19 8 0 -1.583181 -0.000001 1.990821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 H 3.499707 2.187606 1.090289 2.129733 3.441894 8 H 3.962732 3.470478 2.134037 1.089282 2.184329 9 H 3.470478 3.962732 3.393919 2.184329 1.089282 10 H 2.187606 3.499707 3.923327 3.441894 2.129733 11 C 1.344068 2.487632 3.781580 4.218465 3.674586 12 H 2.146518 2.780107 4.228388 4.925409 4.604514 13 H 2.137023 3.487850 4.664066 4.876888 4.042279 14 C 2.487632 1.344068 2.441322 3.674586 4.218465 15 H 2.780107 2.146518 3.455126 4.604514 4.925409 16 H 3.487850 2.137023 2.700199 4.042279 4.876887 17 S 3.232380 3.232381 4.198514 4.912774 4.912773 18 O 4.079474 4.079474 5.244708 6.104977 6.104976 19 O 3.766113 3.766114 4.309132 4.757014 4.757013 6 7 8 9 10 6 C 0.000000 7 H 3.923327 0.000000 8 H 3.393919 2.492953 0.000000 9 H 2.134037 4.305722 2.458265 0.000000 10 H 1.090289 5.013467 4.305722 2.492953 0.000000 11 C 2.441322 4.659875 5.305502 4.572919 2.637336 12 H 3.455126 4.933662 6.009509 5.564076 3.718499 13 H 2.700199 5.614539 5.935895 4.762979 2.435253 14 C 3.781580 2.637335 4.572919 5.305502 4.659875 15 H 4.228388 3.718499 5.564076 6.009509 4.933662 16 H 4.664066 2.435253 4.762979 5.935895 5.614539 17 S 4.198513 4.667803 5.815163 5.815162 4.667801 18 O 5.244708 5.623724 7.047881 7.047881 5.623722 19 O 4.309130 4.769743 5.500536 5.500535 4.769740 11 12 13 14 15 11 C 0.000000 12 H 1.081369 0.000000 13 H 1.080510 1.798374 0.000000 14 C 2.943851 2.709786 4.024323 0.000000 15 H 2.709786 2.097110 3.733551 1.081369 0.000000 16 H 4.024323 3.733551 5.104768 1.080510 1.798374 17 S 3.138328 3.019103 3.762958 3.138328 3.019102 18 O 3.586848 3.055061 4.141395 3.586848 3.055060 19 O 3.997828 4.173111 4.505821 3.997829 4.173111 16 17 18 19 16 H 0.000000 17 S 3.762959 0.000000 18 O 4.141397 1.406090 0.000000 19 O 4.505823 1.404070 2.640782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017262 0.6127041 0.6119720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551322753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112297297930E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-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 0.000274596 -0.000005166 -0.000375449 2 6 0.000274576 0.000005167 -0.000375411 3 6 0.000127167 -0.000009941 -0.000136129 4 6 -0.000056892 0.000007291 0.000117745 5 6 -0.000056903 -0.000007290 0.000117765 6 6 0.000127175 0.000009940 -0.000136150 7 1 0.000012074 -0.000001131 -0.000014504 8 1 -0.000020395 -0.000001579 0.000023989 9 1 -0.000020399 0.000001579 0.000023998 10 1 0.000012075 0.000001131 -0.000014507 11 6 0.000408416 0.000012470 -0.000578553 12 1 0.000041560 0.000002220 -0.000057925 13 1 0.000035240 0.000001322 -0.000053526 14 6 0.000408426 -0.000012467 -0.000578572 15 1 0.000041572 -0.000002222 -0.000057944 16 1 0.000035229 -0.000001322 -0.000053514 17 16 -0.000673926 0.000000017 0.001193496 18 8 -0.000076506 -0.000000015 0.000221783 19 8 -0.000893085 -0.000000004 0.000733406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193496 RMS 0.000291105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004542239 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81673 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804127 -0.744223 -0.837301 2 6 0 0.804127 0.744224 -0.837300 3 6 0 1.900689 1.416562 -0.119363 4 6 0 2.875303 0.729128 0.506106 5 6 0 2.875302 -0.729129 0.506106 6 6 0 1.900688 -1.416562 -0.119364 7 1 0 1.885432 2.506734 -0.123189 8 1 0 3.687316 1.229122 1.032570 9 1 0 3.687316 -1.229123 1.032570 10 1 0 1.885431 -2.506734 -0.123191 11 6 0 -0.144521 -1.471782 -1.451405 12 1 0 -0.964016 -1.047826 -2.015329 13 1 0 -0.154844 -2.552199 -1.452664 14 6 0 -0.144520 1.471784 -1.451404 15 1 0 -0.964016 1.047828 -2.015329 16 1 0 -0.154844 2.552201 -1.452662 17 16 0 -1.985169 0.000000 0.652843 18 8 0 -3.152665 0.000000 -0.130743 19 8 0 -1.596459 -0.000001 2.002064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 H 3.499700 2.187605 1.090285 2.129727 3.441898 8 H 3.962737 3.470492 2.134039 1.089277 2.184326 9 H 3.470492 3.962737 3.393911 2.184326 1.089277 10 H 2.187605 3.499699 3.923328 3.441898 2.129727 11 C 1.344024 2.487517 3.781501 4.218435 3.674604 12 H 2.146219 2.779483 4.227817 4.924995 4.604299 13 H 2.137072 3.487794 4.664116 4.877057 4.042543 14 C 2.487517 1.344024 2.441365 3.674604 4.218435 15 H 2.779483 2.146219 3.455023 4.604299 4.924995 16 H 3.487794 2.137072 2.700477 4.042543 4.877057 17 S 3.248780 3.248780 4.207474 4.917047 4.917046 18 O 4.087701 4.087701 5.248158 6.105211 6.105211 19 O 3.791922 3.791923 4.328643 4.771391 4.771391 6 7 8 9 10 6 C 0.000000 7 H 3.923328 0.000000 8 H 3.393911 2.492962 0.000000 9 H 2.134039 4.305716 2.458245 0.000000 10 H 1.090285 5.013468 4.305716 2.492962 0.000000 11 C 2.441365 4.659770 5.305468 4.572962 2.637420 12 H 3.455023 4.932996 6.009083 5.563941 3.718595 13 H 2.700477 5.614538 5.936074 4.763308 2.435629 14 C 3.781501 2.637420 4.572962 5.305468 4.659770 15 H 4.227817 3.718595 5.563941 6.009083 4.932996 16 H 4.664116 2.435629 4.763308 5.936074 5.614538 17 S 4.207474 4.676269 5.816530 5.816530 4.676269 18 O 5.248158 5.627273 7.046232 7.046232 5.627272 19 O 4.328642 4.787900 5.510803 5.510802 4.787899 11 12 13 14 15 11 C 0.000000 12 H 1.081352 0.000000 13 H 1.080467 1.798469 0.000000 14 C 2.943566 2.708878 4.023996 0.000000 15 H 2.708878 2.095655 3.732499 1.081352 0.000000 16 H 4.023996 3.732499 5.104400 1.080467 1.798469 17 S 3.159428 3.042997 3.781133 3.159429 3.042998 18 O 3.599892 3.072424 4.153086 3.599893 3.072425 19 O 4.025011 4.199687 4.530686 4.025012 4.199688 16 17 18 19 16 H 0.000000 17 S 3.781133 0.000000 18 O 4.153088 1.406077 0.000000 19 O 4.530687 1.404100 2.640198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916657 0.6111966 0.6089789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574662460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593212420E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-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 0.000261682 -0.000005189 -0.000355355 2 6 0.000261702 0.000005189 -0.000355391 3 6 0.000121053 -0.000009568 -0.000129162 4 6 -0.000050338 0.000006803 0.000104811 5 6 -0.000050326 -0.000006805 0.000104786 6 6 0.000121047 0.000009569 -0.000129140 7 1 0.000011348 -0.000001067 -0.000013500 8 1 -0.000018910 -0.000001496 0.000021803 9 1 -0.000018906 0.000001497 0.000021795 10 1 0.000011347 0.000001067 -0.000013495 11 6 0.000391268 0.000011294 -0.000547928 12 1 0.000040295 0.000001818 -0.000055327 13 1 0.000033690 0.000001145 -0.000050331 14 6 0.000391260 -0.000011296 -0.000547910 15 1 0.000040283 -0.000001815 -0.000055307 16 1 0.000033702 -0.000001144 -0.000050345 17 16 -0.000651452 -0.000000013 0.001146209 18 8 -0.000063976 0.000000014 0.000203444 19 8 -0.000864768 -0.000000002 0.000700342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146209 RMS 0.000278700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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 39 Maximum DWI gradient std dev = 0.004590047 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06103 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809536 -0.744217 -0.844662 2 6 0 0.809537 0.744218 -0.844662 3 6 0 1.903074 1.416561 -0.122108 4 6 0 2.874479 0.729133 0.508330 5 6 0 2.874479 -0.729134 0.508330 6 6 0 1.903073 -1.416561 -0.122108 7 1 0 1.888163 2.506731 -0.126522 8 1 0 3.683975 1.229112 1.038659 9 1 0 3.683974 -1.229114 1.038659 10 1 0 1.888162 -2.506731 -0.126522 11 6 0 -0.136466 -1.471658 -1.462884 12 1 0 -0.954445 -1.047173 -2.028578 13 1 0 -0.146588 -2.552036 -1.465055 14 6 0 -0.136466 1.471660 -1.462883 15 1 0 -0.954445 1.047175 -2.028576 16 1 0 -0.146587 2.552037 -1.465054 17 16 0 -1.990253 0.000000 0.661696 18 8 0 -3.153766 0.000000 -0.127769 19 8 0 -1.609911 -0.000001 2.013329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 H 3.499689 2.187605 1.090281 2.129721 3.441900 8 H 3.962742 3.470507 2.134040 1.089271 2.184322 9 H 3.470507 3.962742 3.393904 2.184322 1.089271 10 H 2.187605 3.499689 3.923323 3.441900 2.129721 11 C 1.343983 2.487414 3.781430 4.218407 3.674618 12 H 2.145942 2.778915 4.227295 4.924614 4.604096 13 H 2.137117 3.487743 4.664159 4.877209 4.042779 14 C 2.487414 1.343983 2.441400 3.674618 4.218407 15 H 2.778915 2.145942 3.454921 4.604097 4.924614 16 H 3.487743 2.137117 2.700726 4.042779 4.877209 17 S 3.265240 3.265241 4.216514 4.921461 4.921461 18 O 4.095798 4.095799 5.251506 6.105408 6.105407 19 O 3.817813 3.817814 4.348311 4.786065 4.786064 6 7 8 9 10 6 C 0.000000 7 H 3.923323 0.000000 8 H 3.393904 2.492970 0.000000 9 H 2.134040 4.305708 2.458226 0.000000 10 H 1.090281 5.013463 4.305708 2.492970 0.000000 11 C 2.441400 4.659675 5.305436 4.572998 2.637491 12 H 3.454921 4.932390 6.008690 5.563810 3.718674 13 H 2.700726 5.614536 5.936235 4.763603 2.435966 14 C 3.781430 2.637490 4.572998 5.305436 4.659675 15 H 4.227295 3.718674 5.563810 6.008690 4.932390 16 H 4.664159 2.435966 4.763603 5.936235 5.614536 17 S 4.216513 4.684774 5.818048 5.818048 4.684772 18 O 5.251505 5.630698 7.044571 7.044571 5.630696 19 O 4.348309 4.806163 5.521407 5.521406 4.806160 11 12 13 14 15 11 C 0.000000 12 H 1.081336 0.000000 13 H 1.080427 1.798556 0.000000 14 C 2.943319 2.708066 4.023709 0.000000 15 H 2.708066 2.094348 3.731556 1.081336 0.000000 16 H 4.023709 3.731556 5.104073 1.080427 1.798556 17 S 3.180589 3.067090 3.799349 3.180589 3.067089 18 O 3.612812 3.089767 4.164654 3.612813 3.089767 19 O 4.052267 4.226490 4.555584 4.052268 4.226489 16 17 18 19 16 H 0.000000 17 S 3.799350 0.000000 18 O 4.164655 1.406065 0.000000 19 O 4.555586 1.404127 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817887 0.6096575 0.6059873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612971830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832659895E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 0.000250270 -0.000005187 -0.000337596 2 6 0.000250252 0.000005188 -0.000337564 3 6 0.000115714 -0.000009216 -0.000123137 4 6 -0.000044623 0.000006365 0.000093583 5 6 -0.000044636 -0.000006363 0.000093610 6 6 0.000115718 0.000009215 -0.000123160 7 1 0.000010723 -0.000001013 -0.000012640 8 1 -0.000017602 -0.000001420 0.000019893 9 1 -0.000017605 0.000001420 0.000019900 10 1 0.000010724 0.000001013 -0.000012643 11 6 0.000375703 0.000010370 -0.000520405 12 1 0.000039103 0.000001485 -0.000052862 13 1 0.000032308 0.000001000 -0.000047518 14 6 0.000375712 -0.000010367 -0.000520423 15 1 0.000039116 -0.000001488 -0.000052884 16 1 0.000032297 -0.000001000 -0.000047504 17 16 -0.000630752 0.000000018 0.001103152 18 8 -0.000053015 -0.000000016 0.000187985 19 8 -0.000839408 -0.000000004 0.000670211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103152 RMS 0.000267550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004653609 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30533 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814945 -0.744210 -0.851961 2 6 0 0.814945 0.744211 -0.851961 3 6 0 1.905463 1.416558 -0.124840 4 6 0 2.873728 0.729137 0.510412 5 6 0 2.873727 -0.729138 0.510412 6 6 0 1.905463 -1.416558 -0.124841 7 1 0 1.890869 2.506727 -0.129784 8 1 0 3.680746 1.229104 1.044505 9 1 0 3.680745 -1.229105 1.044505 10 1 0 1.890868 -2.506726 -0.129786 11 6 0 -0.128399 -1.471550 -1.474270 12 1 0 -0.944795 -1.046583 -2.041857 13 1 0 -0.138330 -2.551890 -1.477270 14 6 0 -0.128399 1.471552 -1.474269 15 1 0 -0.944794 1.046585 -2.041857 16 1 0 -0.138330 2.551891 -1.477268 17 16 0 -1.995382 0.000000 0.670586 18 8 0 -3.154759 0.000000 -0.124918 19 8 0 -1.623534 -0.000002 2.024608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 H 3.499677 2.187605 1.090278 2.129715 3.441901 8 H 3.962747 3.470522 2.134042 1.089266 2.184318 9 H 3.470522 3.962747 3.393895 2.184318 1.089266 10 H 2.187605 3.499677 3.923314 3.441901 2.129715 11 C 1.343946 2.487321 3.781366 4.218383 3.674629 12 H 2.145685 2.778395 4.226818 4.924264 4.603907 13 H 2.137159 3.487696 4.664197 4.877346 4.042993 14 C 2.487320 1.343946 2.441430 3.674629 4.218383 15 H 2.778395 2.145685 3.454823 4.603907 4.924264 16 H 3.487696 2.137159 2.700951 4.042993 4.877347 17 S 3.281758 3.281758 4.225628 4.926005 4.926005 18 O 4.103777 4.103778 5.254759 6.105566 6.105566 19 O 3.843784 3.843785 4.368134 4.801020 4.801020 6 7 8 9 10 6 C 0.000000 7 H 3.923314 0.000000 8 H 3.393895 2.492977 0.000000 9 H 2.134042 4.305699 2.458208 0.000000 10 H 1.090278 5.013453 4.305699 2.492977 0.000000 11 C 2.441430 4.659589 5.305407 4.573028 2.637550 12 H 3.454823 4.931838 6.008328 5.563683 3.718739 13 H 2.700950 5.614532 5.936380 4.763869 2.436267 14 C 3.781366 2.637550 4.573028 5.305407 4.659589 15 H 4.226818 3.718739 5.563683 6.008328 4.931838 16 H 4.664197 2.436268 4.763869 5.936380 5.614532 17 S 4.225628 4.693316 5.819703 5.819702 4.693316 18 O 5.254758 5.634010 7.042895 7.042895 5.634009 19 O 4.368133 4.824533 5.532331 5.532330 4.824531 11 12 13 14 15 11 C 0.000000 12 H 1.081320 0.000000 13 H 1.080389 1.798636 0.000000 14 C 2.943102 2.707335 4.023455 0.000000 15 H 2.707335 2.093169 3.730706 1.081320 0.000000 16 H 4.023455 3.730706 5.103781 1.080389 1.798636 17 S 3.201795 3.091346 3.817600 3.201796 3.091347 18 O 3.625612 3.107078 4.176103 3.625613 3.107080 19 O 4.079587 4.253489 4.580515 4.079589 4.253490 16 17 18 19 16 H 0.000000 17 S 3.817600 0.000000 18 O 4.176105 1.406052 0.000000 19 O 4.580516 1.404154 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720972 0.6080876 0.6029984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667264890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021338735E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240018 -0.000005179 -0.000321681 2 6 0.000240036 0.000005179 -0.000321713 3 6 0.000111056 -0.000008891 -0.000117943 4 6 -0.000039715 0.000006004 0.000083878 5 6 -0.000039705 -0.000006006 0.000083855 6 6 0.000111051 0.000008892 -0.000117920 7 1 0.000010187 -0.000000965 -0.000011919 8 1 -0.000016463 -0.000001356 0.000018241 9 1 -0.000016460 0.000001357 0.000018236 10 1 0.000010186 0.000000965 -0.000011916 11 6 0.000361498 0.000009632 -0.000495552 12 1 0.000038011 0.000001224 -0.000050595 13 1 0.000031018 0.000000885 -0.000044975 14 6 0.000361492 -0.000009634 -0.000495538 15 1 0.000037997 -0.000001221 -0.000050572 16 1 0.000031029 -0.000000885 -0.000044988 17 16 -0.000611448 -0.000000013 0.001063683 18 8 -0.000043337 0.000000012 0.000174899 19 8 -0.000816451 -0.000000001 0.000642520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063683 RMS 0.000257441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 43 Maximum DWI gradient std dev = 0.004738475 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54964 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820354 -0.744202 -0.859203 2 6 0 0.820354 0.744203 -0.859203 3 6 0 1.907860 1.416553 -0.127565 4 6 0 2.873041 0.729141 0.512363 5 6 0 2.873041 -0.729141 0.512363 6 6 0 1.907859 -1.416553 -0.127565 7 1 0 1.893557 2.506720 -0.132991 8 1 0 3.677617 1.229095 1.050129 9 1 0 3.677617 -1.229096 1.050129 10 1 0 1.893555 -2.506720 -0.132991 11 6 0 -0.120323 -1.471454 -1.485565 12 1 0 -0.935076 -1.046048 -2.055154 13 1 0 -0.130076 -2.551758 -1.489317 14 6 0 -0.120323 1.471456 -1.485564 15 1 0 -0.935076 1.046051 -2.055152 16 1 0 -0.130074 2.551760 -1.489315 17 16 0 -2.000550 0.000000 0.679508 18 8 0 -3.155649 0.000000 -0.122176 19 8 0 -1.637323 -0.000002 2.035896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 H 3.499663 2.187605 1.090275 2.129709 3.441899 8 H 3.962752 3.470536 2.134044 1.089261 2.184314 9 H 3.470536 3.962752 3.393886 2.184314 1.089261 10 H 2.187605 3.499663 3.923302 3.441899 2.129709 11 C 1.343912 2.487235 3.781306 4.218361 3.674639 12 H 2.145447 2.777918 4.226379 4.923941 4.603729 13 H 2.137199 3.487652 4.664229 4.877472 4.043187 14 C 2.487235 1.343912 2.441454 3.674639 4.218361 15 H 2.777918 2.145447 3.454728 4.603729 4.923941 16 H 3.487652 2.137199 2.701154 4.043187 4.877472 17 S 3.298328 3.298328 4.234815 4.930667 4.930667 18 O 4.111647 4.111648 5.257925 6.105686 6.105685 19 O 3.869833 3.869834 4.388111 4.816242 4.816241 6 7 8 9 10 6 C 0.000000 7 H 3.923302 0.000000 8 H 3.393886 2.492984 0.000000 9 H 2.134044 4.305690 2.458191 0.000000 10 H 1.090275 5.013439 4.305690 2.492984 0.000000 11 C 2.441454 4.659510 5.305381 4.573054 2.637600 12 H 3.454728 4.931332 6.007994 5.563561 3.718793 13 H 2.701154 5.614526 5.936511 4.764109 2.436540 14 C 3.781306 2.637600 4.573054 5.305381 4.659510 15 H 4.226379 3.718793 5.563561 6.007994 4.931332 16 H 4.664229 2.436540 4.764109 5.936511 5.614526 17 S 4.234814 4.701901 5.821479 5.821479 4.701899 18 O 5.257924 5.637219 7.041200 7.041200 5.637218 19 O 4.388109 4.843020 5.543556 5.543554 4.843016 11 12 13 14 15 11 C 0.000000 12 H 1.081306 0.000000 13 H 1.080354 1.798710 0.000000 14 C 2.942910 2.706674 4.023227 0.000000 15 H 2.706674 2.092099 3.729936 1.081306 0.000000 16 H 4.023227 3.729936 5.103518 1.080354 1.798710 17 S 3.223037 3.115738 3.835876 3.223037 3.115737 18 O 3.638298 3.124351 4.187438 3.638298 3.124350 19 O 4.106963 4.280660 4.605473 4.106964 4.280659 16 17 18 19 16 H 0.000000 17 S 3.835877 0.000000 18 O 4.187440 1.406041 0.000000 19 O 4.605475 1.404180 2.638671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625920 0.6064879 0.6000133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738524452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163924821E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230804 -0.000005150 -0.000307399 2 6 0.000230786 0.000005151 -0.000307368 3 6 0.000106915 -0.000008598 -0.000113365 4 6 -0.000035462 0.000005681 0.000075369 5 6 -0.000035472 -0.000005678 0.000075392 6 6 0.000106918 0.000008597 -0.000113386 7 1 0.000009718 -0.000000925 -0.000011298 8 1 -0.000015462 -0.000001297 0.000016781 9 1 -0.000015465 0.000001296 0.000016787 10 1 0.000009719 0.000000924 -0.000011302 11 6 0.000348348 0.000009050 -0.000472848 12 1 0.000036948 0.000001006 -0.000048419 13 1 0.000029844 0.000000792 -0.000042700 14 6 0.000348356 -0.000009047 -0.000472864 15 1 0.000036961 -0.000001009 -0.000048442 16 1 0.000029832 -0.000000792 -0.000042687 17 16 -0.000593200 0.000000021 0.001027182 18 8 -0.000034692 -0.000000019 0.000163736 19 8 -0.000795397 -0.000000003 0.000616830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027182 RMS 0.000248177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 45 Maximum DWI gradient std dev = 0.004843366 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79394 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825766 -0.744193 -0.866394 2 6 0 0.825766 0.744194 -0.866393 3 6 0 1.910265 1.416546 -0.130287 4 6 0 2.872414 0.729144 0.514194 5 6 0 2.872414 -0.729144 0.514194 6 6 0 1.910264 -1.416546 -0.130288 7 1 0 1.896232 2.506712 -0.136154 8 1 0 3.674579 1.229087 1.055550 9 1 0 3.674579 -1.229088 1.055549 10 1 0 1.896231 -2.506711 -0.136155 11 6 0 -0.112242 -1.471368 -1.496768 12 1 0 -0.925301 -1.045560 -2.068447 13 1 0 -0.121827 -2.551638 -1.501204 14 6 0 -0.112241 1.471370 -1.496767 15 1 0 -0.925300 1.045562 -2.068447 16 1 0 -0.121826 2.551639 -1.501203 17 16 0 -2.005751 0.000000 0.688456 18 8 0 -3.156440 -0.000001 -0.119528 19 8 0 -1.651276 -0.000002 2.047186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 H 3.499647 2.187605 1.090271 2.129703 3.441896 8 H 3.962757 3.470551 2.134047 1.089256 2.184309 9 H 3.470551 3.962757 3.393876 2.184309 1.089256 10 H 2.187605 3.499647 3.923287 3.441896 2.129703 11 C 1.343880 2.487156 3.781250 4.218340 3.674648 12 H 2.145224 2.777479 4.225975 4.923642 4.603563 13 H 2.137235 3.487610 4.664257 4.877586 4.043364 14 C 2.487156 1.343880 2.441476 3.674648 4.218340 15 H 2.777479 2.145224 3.454637 4.603563 4.923642 16 H 3.487610 2.137235 2.701340 4.043364 4.877586 17 S 3.314946 3.314946 4.244069 4.935435 4.935435 18 O 4.119416 4.119417 5.261009 6.105763 6.105763 19 O 3.895959 3.895960 4.408238 4.831717 4.831716 6 7 8 9 10 6 C 0.000000 7 H 3.923287 0.000000 8 H 3.393876 2.492991 0.000000 9 H 2.134047 4.305680 2.458176 0.000000 10 H 1.090271 5.013423 4.305680 2.492991 0.000000 11 C 2.441476 4.659437 5.305356 4.573077 2.637644 12 H 3.454637 4.930866 6.007685 5.563446 3.718838 13 H 2.701340 5.614519 5.936630 4.764328 2.436788 14 C 3.781250 2.637644 4.573077 5.305356 4.659437 15 H 4.225975 3.718838 5.563446 6.007685 4.930866 16 H 4.664257 2.436788 4.764328 5.936630 5.614519 17 S 4.244069 4.710526 5.823364 5.823364 4.710525 18 O 5.261008 5.640334 7.039481 7.039480 5.640333 19 O 4.408237 4.861624 5.555064 5.555063 4.861623 11 12 13 14 15 11 C 0.000000 12 H 1.081293 0.000000 13 H 1.080321 1.798778 0.000000 14 C 2.942738 2.706071 4.023022 0.000000 15 H 2.706071 2.091123 3.729234 1.081293 0.000000 16 H 4.023022 3.729234 5.103277 1.080321 1.798778 17 S 3.244304 3.140236 3.854172 3.244304 3.140237 18 O 3.650870 3.141570 4.198661 3.650872 3.141572 19 O 4.134386 4.307977 4.630457 4.134388 4.307978 16 17 18 19 16 H 0.000000 17 S 3.854172 0.000000 18 O 4.198663 1.406031 0.000000 19 O 4.630459 1.404208 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532732 0.6048594 0.5970333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827662042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264189897E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-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 0.000222312 -0.000005125 -0.000294312 2 6 0.000222331 0.000005124 -0.000294344 3 6 0.000103220 -0.000008327 -0.000109339 4 6 -0.000031829 0.000005419 0.000067919 5 6 -0.000031819 -0.000005420 0.000067897 6 6 0.000103216 0.000008328 -0.000109318 7 1 0.000009314 -0.000000889 -0.000010771 8 1 -0.000014585 -0.000001246 0.000015497 9 1 -0.000014583 0.000001246 0.000015492 10 1 0.000009313 0.000000889 -0.000010767 11 6 0.000336075 0.000008581 -0.000451952 12 1 0.000035944 0.000000834 -0.000046393 13 1 0.000028725 0.000000719 -0.000040607 14 6 0.000336067 -0.000008584 -0.000451936 15 1 0.000035932 -0.000000830 -0.000046372 16 1 0.000028737 -0.000000718 -0.000040620 17 16 -0.000575715 -0.000000017 0.000993094 18 8 -0.000026849 0.000000013 0.000154104 19 8 -0.000775807 0.000000003 0.000592729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993094 RMS 0.000239586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 45 Maximum DWI gradient std dev = 0.004971791 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03825 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831181 -0.744183 -0.873536 2 6 0 0.831181 0.744184 -0.873536 3 6 0 1.912680 1.416539 -0.133012 4 6 0 2.871841 0.729146 0.515915 5 6 0 2.871841 -0.729147 0.515915 6 6 0 1.912679 -1.416539 -0.133012 7 1 0 1.898900 2.506702 -0.139287 8 1 0 3.671622 1.229080 1.060785 9 1 0 3.671621 -1.229081 1.060785 10 1 0 1.898898 -2.506702 -0.139286 11 6 0 -0.104158 -1.471290 -1.507881 12 1 0 -0.915479 -1.045112 -2.081727 13 1 0 -0.113589 -2.551527 -1.512941 14 6 0 -0.104158 1.471292 -1.507880 15 1 0 -0.915479 1.045114 -2.081725 16 1 0 -0.113588 2.551529 -1.512940 17 16 0 -2.010980 0.000000 0.697428 18 8 0 -3.157134 0.000000 -0.116964 19 8 0 -1.665388 -0.000001 2.058474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 H 3.499629 2.187605 1.090268 2.129697 3.441892 8 H 3.962761 3.470566 2.134050 1.089250 2.184304 9 H 3.470566 3.962761 3.393867 2.184304 1.089250 10 H 2.187605 3.499629 3.923270 3.441892 2.129697 11 C 1.343851 2.487082 3.781198 4.218322 3.674656 12 H 2.145017 2.777071 4.225600 4.923365 4.603408 13 H 2.137269 3.487570 4.664281 4.877691 4.043528 14 C 2.487082 1.343851 2.441494 3.674656 4.218322 15 H 2.777071 2.145017 3.454551 4.603408 4.923365 16 H 3.487570 2.137269 2.701511 4.043528 4.877691 17 S 3.331608 3.331609 4.253389 4.940298 4.940297 18 O 4.127089 4.127089 5.264014 6.105795 6.105794 19 O 3.922161 3.922162 4.428517 4.847432 4.847431 6 7 8 9 10 6 C 0.000000 7 H 3.923270 0.000000 8 H 3.393867 2.492997 0.000000 9 H 2.134050 4.305669 2.458161 0.000000 10 H 1.090268 5.013404 4.305669 2.492997 0.000000 11 C 2.441494 4.659369 5.305333 4.573097 2.637682 12 H 3.454551 4.930434 6.007397 5.563336 3.718876 13 H 2.701511 5.614510 5.936740 4.764530 2.437015 14 C 3.781198 2.637682 4.573097 5.305333 4.659369 15 H 4.225600 3.718876 5.563336 6.007397 4.930434 16 H 4.664281 2.437015 4.764530 5.936739 5.614510 17 S 4.253388 4.719196 5.825344 5.825343 4.719194 18 O 5.264013 5.643362 7.037729 7.037729 5.643360 19 O 4.428516 4.880355 5.566840 5.566839 4.880352 11 12 13 14 15 11 C 0.000000 12 H 1.081281 0.000000 13 H 1.080290 1.798842 0.000000 14 C 2.942582 2.705518 4.022833 0.000000 15 H 2.705518 2.090225 3.728588 1.081281 0.000000 16 H 4.022833 3.728588 5.103056 1.080290 1.798842 17 S 3.265585 3.164819 3.872481 3.265586 3.164818 18 O 3.663332 3.158729 4.209775 3.663333 3.158728 19 O 4.161853 4.335422 4.655467 4.161853 4.335421 16 17 18 19 16 H 0.000000 17 S 3.872482 0.000000 18 O 4.209777 1.406024 0.000000 19 O 4.655469 1.404237 2.637770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441404 0.6032033 0.5940596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935543586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325103066E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-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 0.000214471 -0.000005069 -0.000282292 2 6 0.000214452 0.000005071 -0.000282260 3 6 0.000099838 -0.000008082 -0.000105681 4 6 -0.000028657 0.000005181 0.000061264 5 6 -0.000028668 -0.000005178 0.000061287 6 6 0.000099841 0.000008082 -0.000105701 7 1 0.000008948 -0.000000859 -0.000010302 8 1 -0.000013805 -0.000001203 0.000014339 9 1 -0.000013807 0.000001202 0.000014343 10 1 0.000008949 0.000000859 -0.000010306 11 6 0.000324411 0.000008196 -0.000432426 12 1 0.000034938 0.000000688 -0.000044421 13 1 0.000027692 0.000000659 -0.000038702 14 6 0.000324420 -0.000008193 -0.000432445 15 1 0.000034950 -0.000000692 -0.000044441 16 1 0.000027680 -0.000000659 -0.000038689 17 16 -0.000558772 0.000000025 0.000960923 18 8 -0.000019599 -0.000000019 0.000145653 19 8 -0.000757284 -0.000000006 0.000569858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960923 RMS 0.000231515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120613 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28255 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836600 -0.744173 -0.880636 2 6 0 0.836600 0.744174 -0.880635 3 6 0 1.915106 1.416531 -0.135741 4 6 0 2.871316 0.729148 0.517533 5 6 0 2.871316 -0.729149 0.517533 6 6 0 1.915105 -1.416531 -0.135742 7 1 0 1.901565 2.506692 -0.142395 8 1 0 3.668737 1.229073 1.065849 9 1 0 3.668736 -1.229074 1.065849 10 1 0 1.901564 -2.506692 -0.142397 11 6 0 -0.096076 -1.471218 -1.518904 12 1 0 -0.905621 -1.044697 -2.094976 13 1 0 -0.105363 -2.551424 -1.524534 14 6 0 -0.096075 1.471219 -1.518904 15 1 0 -0.905620 1.044699 -2.094976 16 1 0 -0.105362 2.551426 -1.524533 17 16 0 -2.016231 0.000000 0.706420 18 8 0 -3.157730 -0.000001 -0.114475 19 8 0 -1.679660 -0.000002 2.069756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 H 3.499610 2.187605 1.090265 2.129691 3.441887 8 H 3.962765 3.470580 2.134053 1.089245 2.184299 9 H 3.470580 3.962765 3.393857 2.184299 1.089245 10 H 2.187605 3.499610 3.923252 3.441887 2.129691 11 C 1.343824 2.487013 3.781148 4.218305 3.674664 12 H 2.144824 2.776692 4.225250 4.923107 4.603262 13 H 2.137301 3.487530 4.664301 4.877788 4.043679 14 C 2.487013 1.343824 2.441511 3.674664 4.218305 15 H 2.776692 2.144824 3.454469 4.603262 4.923107 16 H 3.487530 2.137301 2.701670 4.043679 4.877788 17 S 3.348310 3.348310 4.262769 4.945245 4.945245 18 O 4.134666 4.134667 5.266942 6.105775 6.105775 19 O 3.948439 3.948439 4.448946 4.863377 4.863377 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393857 2.493003 0.000000 9 H 2.134053 4.305658 2.458146 0.000000 10 H 1.090265 5.013384 4.305658 2.493003 0.000000 11 C 2.441511 4.659304 5.305312 4.573116 2.637716 12 H 3.454469 4.930033 6.007129 5.563232 3.718909 13 H 2.701670 5.614500 5.936840 4.764716 2.437224 14 C 3.781148 2.637716 4.573116 5.305312 4.659304 15 H 4.225250 3.718909 5.563232 6.007129 4.930033 16 H 4.664301 2.437224 4.764716 5.936840 5.614500 17 S 4.262769 4.727908 5.827406 5.827406 4.727908 18 O 5.266941 5.646304 7.035939 7.035938 5.646303 19 O 4.448945 4.899214 5.578871 5.578870 4.899212 11 12 13 14 15 11 C 0.000000 12 H 1.081269 0.000000 13 H 1.080261 1.798901 0.000000 14 C 2.942437 2.705006 4.022658 0.000000 15 H 2.705006 2.089395 3.727991 1.081269 0.000000 16 H 4.022658 3.727991 5.102850 1.080261 1.798901 17 S 3.286875 3.189461 3.890802 3.286875 3.189462 18 O 3.675681 3.175810 4.220779 3.675682 3.175812 19 O 4.189356 4.362971 4.680501 4.189357 4.362973 16 17 18 19 16 H 0.000000 17 S 3.890802 0.000000 18 O 4.220781 1.406019 0.000000 19 O 4.680503 1.404267 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351926 0.6015205 0.5910933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062982760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348937714E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 0.000207027 -0.000005019 -0.000270968 2 6 0.000207046 0.000005017 -0.000271002 3 6 0.000096713 -0.000007859 -0.000102366 4 6 -0.000025916 0.000004989 0.000055328 5 6 -0.000025904 -0.000004990 0.000055305 6 6 0.000096709 0.000007860 -0.000102344 7 1 0.000008621 -0.000000832 -0.000009897 8 1 -0.000013108 -0.000001162 0.000013294 9 1 -0.000013106 0.000001163 0.000013291 10 1 0.000008619 0.000000833 -0.000009892 11 6 0.000313232 0.000007877 -0.000414036 12 1 0.000033962 0.000000574 -0.000042561 13 1 0.000026677 0.000000611 -0.000036902 14 6 0.000313223 -0.000007880 -0.000414019 15 1 0.000033950 -0.000000569 -0.000042541 16 1 0.000026689 -0.000000611 -0.000036913 17 16 -0.000542151 -0.000000006 0.000930213 18 8 -0.000012783 0.000000007 0.000138092 19 8 -0.000739501 -0.000000003 0.000547919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930213 RMS 0.000223833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292841 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52686 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842023 -0.744162 -0.887694 2 6 0 0.842024 0.744163 -0.887694 3 6 0 1.917544 1.416522 -0.138481 4 6 0 2.870836 0.729150 0.519054 5 6 0 2.870835 -0.729151 0.519054 6 6 0 1.917543 -1.416522 -0.138481 7 1 0 1.904232 2.506681 -0.145493 8 1 0 3.665917 1.229066 1.070754 9 1 0 3.665916 -1.229067 1.070754 10 1 0 1.904230 -2.506681 -0.145492 11 6 0 -0.087997 -1.471150 -1.529839 12 1 0 -0.895736 -1.044309 -2.108186 13 1 0 -0.097153 -2.551327 -1.535990 14 6 0 -0.087996 1.471151 -1.529838 15 1 0 -0.895736 1.044312 -2.108184 16 1 0 -0.097152 2.551329 -1.535989 17 16 0 -2.021500 0.000000 0.715431 18 8 0 -3.158227 0.000000 -0.112055 19 8 0 -1.694089 -0.000002 2.081030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 H 3.499590 2.187606 1.090263 2.129686 3.441882 8 H 3.962768 3.470594 2.134057 1.089240 2.184294 9 H 3.470594 3.962768 3.393847 2.184294 1.089240 10 H 2.187606 3.499590 3.923232 3.441882 2.129686 11 C 1.343800 2.486946 3.781101 4.218290 3.674672 12 H 2.144643 2.776336 4.224923 4.922866 4.603126 13 H 2.137331 3.487492 4.664318 4.877878 4.043821 14 C 2.486946 1.343800 2.441527 3.674672 4.218290 15 H 2.776336 2.144643 3.454391 4.603126 4.922866 16 H 3.487492 2.137331 2.701817 4.043821 4.877878 17 S 3.365049 3.365049 4.272209 4.950270 4.950269 18 O 4.142149 4.142150 5.269791 6.105699 6.105698 19 O 3.974791 3.974792 4.469526 4.879546 4.879545 6 7 8 9 10 6 C 0.000000 7 H 3.923232 0.000000 8 H 3.393847 2.493009 0.000000 9 H 2.134057 4.305648 2.458133 0.000000 10 H 1.090263 5.013362 4.305647 2.493009 0.000000 11 C 2.441527 4.659241 5.305292 4.573134 2.637747 12 H 3.454391 4.929657 6.006877 5.563135 3.718939 13 H 2.701817 5.614488 5.936934 4.764890 2.437419 14 C 3.781101 2.637747 4.573134 5.305292 4.659241 15 H 4.224923 3.718939 5.563135 6.006877 4.929657 16 H 4.664318 2.437419 4.764890 5.936934 5.614488 17 S 4.272208 4.736666 5.829543 5.829542 4.736665 18 O 5.269789 5.649165 7.034102 7.034101 5.649163 19 O 4.469524 4.918209 5.591147 5.591146 4.918205 11 12 13 14 15 11 C 0.000000 12 H 1.081259 0.000000 13 H 1.080234 1.798957 0.000000 14 C 2.942301 2.704528 4.022494 0.000000 15 H 2.704528 2.088621 3.727433 1.081259 0.000000 16 H 4.022494 3.727433 5.102656 1.080234 1.798957 17 S 3.308164 3.214146 3.909127 3.308164 3.214145 18 O 3.687914 3.192802 4.231671 3.687914 3.192802 19 O 4.216893 4.390612 4.705561 4.216894 4.390612 16 17 18 19 16 H 0.000000 17 S 3.909128 0.000000 18 O 4.231673 1.406016 0.000000 19 O 4.705563 1.404301 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264292 0.5998121 0.5881355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210752799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337375784E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 0.000199931 -0.000004961 -0.000260290 2 6 0.000199913 0.000004963 -0.000260257 3 6 0.000093754 -0.000007657 -0.000099223 4 6 -0.000023478 0.000004842 0.000049886 5 6 -0.000023487 -0.000004841 0.000049906 6 6 0.000093756 0.000007657 -0.000099242 7 1 0.000008320 -0.000000809 -0.000009524 8 1 -0.000012468 -0.000001127 0.000012325 9 1 -0.000012470 0.000001127 0.000012328 10 1 0.000008322 0.000000808 -0.000009530 11 6 0.000302339 0.000007605 -0.000396433 12 1 0.000032960 0.000000473 -0.000040723 13 1 0.000025712 0.000000574 -0.000035222 14 6 0.000302351 -0.000007601 -0.000396454 15 1 0.000032972 -0.000000478 -0.000040742 16 1 0.000025700 -0.000000574 -0.000035211 17 16 -0.000525687 0.000000020 0.000900576 18 8 -0.000006253 -0.000000018 0.000131190 19 8 -0.000722188 -0.000000003 0.000526642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900576 RMS 0.000216432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492557 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77116 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847451 -0.744151 -0.894715 2 6 0 0.847451 0.744152 -0.894714 3 6 0 1.919996 1.416513 -0.141232 4 6 0 2.870396 0.729152 0.520484 5 6 0 2.870395 -0.729152 0.520484 6 6 0 1.919995 -1.416513 -0.141233 7 1 0 1.906903 2.506670 -0.148582 8 1 0 3.663157 1.229059 1.075511 9 1 0 3.663157 -1.229060 1.075510 10 1 0 1.906902 -2.506669 -0.148584 11 6 0 -0.079926 -1.471085 -1.540683 12 1 0 -0.885834 -1.043946 -2.121340 13 1 0 -0.088961 -2.551235 -1.547314 14 6 0 -0.079925 1.471087 -1.540683 15 1 0 -0.885833 1.043948 -2.121341 16 1 0 -0.088960 2.551236 -1.547313 17 16 0 -2.026782 0.000001 0.724459 18 8 0 -3.158622 -0.000001 -0.109701 19 8 0 -1.708677 -0.000002 2.092293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 H 3.499569 2.187606 1.090260 2.129680 3.441876 8 H 3.962770 3.470608 2.134060 1.089235 2.184289 9 H 3.470608 3.962770 3.393837 2.184289 1.089235 10 H 2.187606 3.499569 3.923211 3.441876 2.129680 11 C 1.343777 2.486881 3.781055 4.218276 3.674680 12 H 2.144473 2.776002 4.224615 4.922639 4.602998 13 H 2.137359 3.487453 4.664332 4.877962 4.043954 14 C 2.486881 1.343777 2.441542 3.674680 4.218276 15 H 2.776002 2.144473 3.454318 4.602998 4.922639 16 H 3.487453 2.137359 2.701956 4.043954 4.877962 17 S 3.381820 3.381820 4.281703 4.955363 4.955363 18 O 4.149534 4.149534 5.272558 6.105559 6.105559 19 O 4.001221 4.001222 4.490258 4.895933 4.895932 6 7 8 9 10 6 C 0.000000 7 H 3.923211 0.000000 8 H 3.393837 2.493014 0.000000 9 H 2.134060 4.305637 2.458119 0.000000 10 H 1.090260 5.013339 4.305637 2.493014 0.000000 11 C 2.441542 4.659181 5.305273 4.573151 2.637776 12 H 3.454318 4.929303 6.006641 5.563042 3.718966 13 H 2.701956 5.614474 5.937021 4.765054 2.437602 14 C 3.781055 2.637776 4.573151 5.305273 4.659181 15 H 4.224615 3.718966 5.563042 6.006641 4.929303 16 H 4.664332 2.437602 4.765054 5.937021 5.614474 17 S 4.281704 4.745468 5.831743 5.831743 4.745468 18 O 5.272557 5.651942 7.032211 7.032210 5.651940 19 O 4.490257 4.937342 5.603663 5.603662 4.937340 11 12 13 14 15 11 C 0.000000 12 H 1.081249 0.000000 13 H 1.080208 1.799009 0.000000 14 C 2.942172 2.704079 4.022337 0.000000 15 H 2.704079 2.087894 3.726909 1.081249 0.000000 16 H 4.022337 3.726909 5.102471 1.080208 1.799009 17 S 3.329447 3.238852 3.927455 3.329447 3.238853 18 O 3.700023 3.209685 4.242445 3.700025 3.209687 19 O 4.244460 4.418325 4.730646 4.244461 4.418327 16 17 18 19 16 H 0.000000 17 S 3.927455 0.000000 18 O 4.242448 1.406017 0.000000 19 O 4.730648 1.404336 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178492 0.5980792 0.5851873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379588186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291606984E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192990 -0.000004897 -0.000249938 2 6 0.000193007 0.000004895 -0.000249969 3 6 0.000090923 -0.000007460 -0.000096289 4 6 -0.000021303 0.000004676 0.000044915 5 6 -0.000021296 -0.000004677 0.000044898 6 6 0.000090920 0.000007460 -0.000096270 7 1 0.000008039 -0.000000788 -0.000009190 8 1 -0.000011881 -0.000001094 0.000011428 9 1 -0.000011879 0.000001094 0.000011426 10 1 0.000008037 0.000000788 -0.000009184 11 6 0.000291637 0.000007368 -0.000379481 12 1 0.000031968 0.000000394 -0.000038964 13 1 0.000024753 0.000000542 -0.000033607 14 6 0.000291627 -0.000007372 -0.000379462 15 1 0.000031957 -0.000000389 -0.000038946 16 1 0.000024766 -0.000000541 -0.000033617 17 16 -0.000509284 -0.000000001 0.000871712 18 8 0.000000138 0.000000005 0.000124773 19 8 -0.000705119 -0.000000005 0.000505765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871712 RMS 0.000209221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718166 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01547 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852882 -0.744139 -0.901698 2 6 0 0.852882 0.744140 -0.901698 3 6 0 1.922462 1.416504 -0.143999 4 6 0 2.869995 0.729153 0.521826 5 6 0 2.869994 -0.729153 0.521826 6 6 0 1.922461 -1.416503 -0.143999 7 1 0 1.909582 2.506658 -0.151673 8 1 0 3.660454 1.229053 1.080123 9 1 0 3.660453 -1.229054 1.080123 10 1 0 1.909579 -2.506658 -0.151673 11 6 0 -0.071866 -1.471023 -1.551438 12 1 0 -0.875923 -1.043603 -2.134433 13 1 0 -0.080791 -2.551146 -1.558510 14 6 0 -0.071865 1.471024 -1.551437 15 1 0 -0.875924 1.043605 -2.134431 16 1 0 -0.080790 2.551148 -1.558509 17 16 0 -2.032075 0.000000 0.733505 18 8 0 -3.158909 -0.000001 -0.107411 19 8 0 -1.723427 -0.000002 2.103544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 H 3.499548 2.187606 1.090257 2.129676 3.441870 8 H 3.962772 3.470621 2.134064 1.089230 2.184283 9 H 3.470621 3.962772 3.393827 2.184283 1.089230 10 H 2.187606 3.499548 3.923190 3.441870 2.129676 11 C 1.343756 2.486819 3.781010 4.218262 3.674688 12 H 2.144314 2.775685 4.224324 4.922426 4.602878 13 H 2.137386 3.487414 4.664344 4.878042 4.044080 14 C 2.486819 1.343756 2.441556 3.674688 4.218262 15 H 2.775685 2.144314 3.454249 4.602878 4.922426 16 H 3.487414 2.137386 2.702087 4.044080 4.878042 17 S 3.398619 3.398619 4.291253 4.960520 4.960519 18 O 4.156813 4.156814 5.275239 6.105348 6.105348 19 O 4.027727 4.027728 4.511146 4.912537 4.912536 6 7 8 9 10 6 C 0.000000 7 H 3.923190 0.000000 8 H 3.393827 2.493020 0.000000 9 H 2.134064 4.305626 2.458106 0.000000 10 H 1.090257 5.013316 4.305626 2.493020 0.000000 11 C 2.441556 4.659122 5.305255 4.573168 2.637804 12 H 3.454249 4.928968 6.006417 5.562955 3.718991 13 H 2.702087 5.614459 5.937104 4.765209 2.437774 14 C 3.781010 2.637804 4.573168 5.305255 4.659122 15 H 4.224324 3.718991 5.562955 6.006417 4.928968 16 H 4.664344 2.437774 4.765209 5.937103 5.614459 17 S 4.291252 4.754317 5.834003 5.834003 4.754315 18 O 5.275238 5.654634 7.030257 7.030256 5.654632 19 O 4.511144 4.956622 5.616417 5.616415 4.956618 11 12 13 14 15 11 C 0.000000 12 H 1.081240 0.000000 13 H 1.080184 1.799058 0.000000 14 C 2.942047 2.703653 4.022187 0.000000 15 H 2.703653 2.087207 3.726413 1.081240 0.000000 16 H 4.022187 3.726413 5.102294 1.080184 1.799058 17 S 3.350716 3.263566 3.945781 3.350716 3.263565 18 O 3.712002 3.226445 4.253098 3.712003 3.226444 19 O 4.272055 4.446101 4.755757 4.272056 4.446100 16 17 18 19 16 H 0.000000 17 S 3.945782 0.000000 18 O 4.253100 1.406021 0.000000 19 O 4.755760 1.404375 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094521 0.5963226 0.5822496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570228095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212422052E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186194 -0.000004808 -0.000239930 2 6 0.000186180 0.000004811 -0.000239903 3 6 0.000088165 -0.000007271 -0.000093411 4 6 -0.000019301 0.000004537 0.000040250 5 6 -0.000019310 -0.000004536 0.000040268 6 6 0.000088167 0.000007271 -0.000093431 7 1 0.000007767 -0.000000768 -0.000008867 8 1 -0.000011324 -0.000001066 0.000010578 9 1 -0.000011325 0.000001065 0.000010580 10 1 0.000007770 0.000000767 -0.000008875 11 6 0.000280990 0.000007147 -0.000362924 12 1 0.000030930 0.000000319 -0.000037200 13 1 0.000023825 0.000000515 -0.000032067 14 6 0.000281001 -0.000007143 -0.000362945 15 1 0.000030941 -0.000000325 -0.000037217 16 1 0.000023813 -0.000000515 -0.000032058 17 16 -0.000492789 0.000000019 0.000843299 18 8 0.000006410 -0.000000015 0.000118660 19 8 -0.000688105 -0.000000005 0.000485194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843299 RMS 0.000202127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962901 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25977 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858315 -0.744127 -0.908645 2 6 0 0.858315 0.744128 -0.908645 3 6 0 1.924942 1.416494 -0.146782 4 6 0 2.869631 0.729154 0.523082 5 6 0 2.869631 -0.729154 0.523081 6 6 0 1.924941 -1.416494 -0.146783 7 1 0 1.912269 2.506646 -0.154767 8 1 0 3.657805 1.229046 1.084597 9 1 0 3.657804 -1.229047 1.084596 10 1 0 1.912268 -2.506646 -0.154769 11 6 0 -0.063821 -1.470962 -1.562101 12 1 0 -0.866015 -1.043276 -2.147448 13 1 0 -0.072645 -2.551061 -1.569581 14 6 0 -0.063820 1.470964 -1.562101 15 1 0 -0.866014 1.043278 -2.147448 16 1 0 -0.072644 2.551062 -1.569580 17 16 0 -2.037374 0.000001 0.742569 18 8 0 -3.159080 -0.000001 -0.105186 19 8 0 -1.738342 -0.000002 2.114780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 H 3.499525 2.187606 1.090255 2.129671 3.441863 8 H 3.962773 3.470634 2.134068 1.089225 2.184277 9 H 3.470634 3.962773 3.393817 2.184277 1.089225 10 H 2.187606 3.499525 3.923168 3.441863 2.129671 11 C 1.343736 2.486757 3.780966 4.218250 3.674697 12 H 2.144163 2.775385 4.224047 4.922224 4.602765 13 H 2.137412 3.487376 4.664354 4.878117 4.044201 14 C 2.486757 1.343736 2.441570 3.674697 4.218250 15 H 2.775385 2.144163 3.454184 4.602765 4.922224 16 H 3.487376 2.137412 2.702211 4.044201 4.878117 17 S 3.415442 3.415442 4.300854 4.965736 4.965736 18 O 4.163981 4.163981 5.277828 6.105059 6.105059 19 O 4.054312 4.054313 4.532193 4.929360 4.929359 6 7 8 9 10 6 C 0.000000 7 H 3.923168 0.000000 8 H 3.393817 2.493026 0.000000 9 H 2.134068 4.305615 2.458094 0.000000 10 H 1.090255 5.013292 4.305615 2.493026 0.000000 11 C 2.441570 4.659064 5.305238 4.573185 2.637831 12 H 3.454184 4.928649 6.006206 5.562873 3.719015 13 H 2.702211 5.614443 5.937181 4.765357 2.437938 14 C 3.780966 2.637831 4.573185 5.305238 4.659064 15 H 4.224047 3.719016 5.562873 6.006206 4.928649 16 H 4.664354 2.437939 4.765357 5.937181 5.614443 17 S 4.300854 4.763209 5.836317 5.836317 4.763209 18 O 5.277827 5.657236 7.028233 7.028233 5.657234 19 O 4.532192 4.976052 5.629408 5.629407 4.976050 11 12 13 14 15 11 C 0.000000 12 H 1.081232 0.000000 13 H 1.080161 1.799105 0.000000 14 C 2.941925 2.703248 4.022041 0.000000 15 H 2.703248 2.086555 3.725941 1.081232 0.000000 16 H 4.022041 3.725941 5.102123 1.080161 1.799105 17 S 3.371965 3.288267 3.964102 3.371965 3.288268 18 O 3.723837 3.243055 4.263618 3.723839 3.243057 19 O 4.299674 4.473920 4.780895 4.299676 4.473922 16 17 18 19 16 H 0.000000 17 S 3.964102 0.000000 18 O 4.263621 1.406028 0.000000 19 O 4.780898 1.404416 2.635668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012375 0.5945430 0.5793234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783372844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100297965E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 0.000179406 -0.000004742 -0.000230051 2 6 0.000179419 0.000004739 -0.000230078 3 6 0.000085453 -0.000007095 -0.000090622 4 6 -0.000017449 0.000004426 0.000035881 5 6 -0.000017441 -0.000004427 0.000035864 6 6 0.000085452 0.000007095 -0.000090604 7 1 0.000007514 -0.000000748 -0.000008572 8 1 -0.000010794 -0.000001036 0.000009771 9 1 -0.000010793 0.000001036 0.000009771 10 1 0.000007511 0.000000748 -0.000008565 11 6 0.000270358 0.000006936 -0.000346694 12 1 0.000029889 0.000000265 -0.000035491 13 1 0.000022874 0.000000494 -0.000030550 14 6 0.000270350 -0.000006940 -0.000346677 15 1 0.000029880 -0.000000258 -0.000035476 16 1 0.000022885 -0.000000494 -0.000030557 17 16 -0.000476185 0.000000001 0.000815170 18 8 0.000012676 0.000000004 0.000112742 19 8 -0.000671004 -0.000000006 0.000464738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815170 RMS 0.000195096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243127 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50407 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863748 -0.744115 -0.915555 2 6 0 0.863749 0.744115 -0.915555 3 6 0 1.927438 1.416484 -0.149585 4 6 0 2.869305 0.729154 0.524251 5 6 0 2.869304 -0.729155 0.524251 6 6 0 1.927437 -1.416484 -0.149585 7 1 0 1.914969 2.506634 -0.157873 8 1 0 3.655211 1.229040 1.088933 9 1 0 3.655209 -1.229041 1.088933 10 1 0 1.914967 -2.506634 -0.157872 11 6 0 -0.055794 -1.470902 -1.572670 12 1 0 -0.856116 -1.042964 -2.160377 13 1 0 -0.064527 -2.550977 -1.580527 14 6 0 -0.055794 1.470904 -1.572669 15 1 0 -0.856116 1.042967 -2.160376 16 1 0 -0.064526 2.550979 -1.580526 17 16 0 -2.042677 0.000001 0.751650 18 8 0 -3.159129 -0.000001 -0.103030 19 8 0 -1.753428 -0.000002 2.126001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832969 2.438224 1.346696 7 H 3.499502 2.187606 1.090252 2.129667 3.441857 8 H 3.962773 3.470646 2.134072 1.089219 2.184271 9 H 3.470646 3.962773 3.393807 2.184271 1.089219 10 H 2.187606 3.499502 3.923147 3.441857 2.129667 11 C 1.343718 2.486697 3.780923 4.218238 3.674706 12 H 2.144021 2.775098 4.223783 4.922032 4.602658 13 H 2.137437 3.487337 4.664362 4.878189 4.044316 14 C 2.486697 1.343718 2.441585 3.674706 4.218238 15 H 2.775099 2.144021 3.454123 4.602658 4.922032 16 H 3.487337 2.137437 2.702330 4.044316 4.878189 17 S 3.432286 3.432286 4.310506 4.971010 4.971009 18 O 4.171024 4.171025 5.280318 6.104683 6.104682 19 O 4.080978 4.080979 4.553405 4.946406 4.946405 6 7 8 9 10 6 C 0.000000 7 H 3.923147 0.000000 8 H 3.393807 2.493032 0.000000 9 H 2.134072 4.305604 2.458081 0.000000 10 H 1.090252 5.013268 4.305604 2.493032 0.000000 11 C 2.441585 4.659008 5.305221 4.573202 2.637857 12 H 3.454123 4.928345 6.006004 5.562796 3.719039 13 H 2.702330 5.614426 5.937255 4.765498 2.438096 14 C 3.780923 2.637857 4.573202 5.305221 4.659008 15 H 4.223783 3.719039 5.562796 6.006004 4.928345 16 H 4.664362 2.438095 4.765498 5.937255 5.614426 17 S 4.310505 4.772149 5.838683 5.838682 4.772147 18 O 5.280316 5.659743 7.026132 7.026131 5.659740 19 O 4.553403 4.995643 5.642644 5.642642 4.995638 11 12 13 14 15 11 C 0.000000 12 H 1.081224 0.000000 13 H 1.080139 1.799150 0.000000 14 C 2.941806 2.702860 4.021898 0.000000 15 H 2.702860 2.085931 3.725489 1.081224 0.000000 16 H 4.021898 3.725489 5.101956 1.080139 1.799150 17 S 3.393187 3.312945 3.982413 3.393187 3.312944 18 O 3.735515 3.259497 4.273996 3.735517 3.259497 19 O 4.327317 4.501776 4.806060 4.327318 4.501775 16 17 18 19 16 H 0.000000 17 S 3.982413 0.000000 18 O 4.273998 1.406037 0.000000 19 O 4.806063 1.404460 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932053 0.5927412 0.5764095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019741577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955476019E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 0.000172631 -0.000004639 -0.000220310 2 6 0.000172618 0.000004643 -0.000220283 3 6 0.000082760 -0.000006916 -0.000087828 4 6 -0.000015669 0.000004314 0.000031697 5 6 -0.000015675 -0.000004313 0.000031712 6 6 0.000082760 0.000006917 -0.000087844 7 1 0.000007258 -0.000000731 -0.000008275 8 1 -0.000010274 -0.000001009 0.000008992 9 1 -0.000010275 0.000001009 0.000008992 10 1 0.000007261 0.000000730 -0.000008282 11 6 0.000259640 0.000006728 -0.000330622 12 1 0.000028795 0.000000206 -0.000033764 13 1 0.000021949 0.000000473 -0.000029084 14 6 0.000259652 -0.000006724 -0.000330642 15 1 0.000028804 -0.000000213 -0.000033778 16 1 0.000021939 -0.000000474 -0.000029079 17 16 -0.000459429 0.000000018 0.000787155 18 8 0.000018972 -0.000000017 0.000106945 19 8 -0.000653717 -0.000000002 0.000444297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787155 RMS 0.000188087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553384 at pt 143 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74838 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869180 -0.744102 -0.922428 2 6 0 0.869180 0.744103 -0.922427 3 6 0 1.929949 1.416475 -0.152409 4 6 0 2.869017 0.729155 0.525335 5 6 0 2.869016 -0.729155 0.525335 6 6 0 1.929949 -1.416474 -0.152409 7 1 0 1.917682 2.506622 -0.160989 8 1 0 3.652672 1.229034 1.093131 9 1 0 3.652672 -1.229035 1.093131 10 1 0 1.917681 -2.506622 -0.160991 11 6 0 -0.047792 -1.470844 -1.583140 12 1 0 -0.846238 -1.042666 -2.173207 13 1 0 -0.056441 -2.550896 -1.591350 14 6 0 -0.047791 1.470845 -1.583139 15 1 0 -0.846237 1.042668 -2.173207 16 1 0 -0.056440 2.550897 -1.591349 17 16 0 -2.047981 0.000001 0.760749 18 8 0 -3.159043 -0.000002 -0.100946 19 8 0 -1.768691 -0.000002 2.137207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 H 3.499478 2.187605 1.090250 2.129664 3.441850 8 H 3.962773 3.470657 2.134075 1.089214 2.184265 9 H 3.470657 3.962773 3.393797 2.184265 1.089214 10 H 2.187605 3.499478 3.923125 3.441850 2.129664 11 C 1.343701 2.486638 3.780881 4.218226 3.674716 12 H 2.143886 2.774825 4.223531 4.921849 4.602557 13 H 2.137460 3.487298 4.664368 4.878257 4.044427 14 C 2.486638 1.343701 2.441599 3.674716 4.218226 15 H 2.774824 2.143886 3.454066 4.602557 4.921849 16 H 3.487298 2.137460 2.702445 4.044427 4.878257 17 S 3.449146 3.449146 4.320207 4.976340 4.976340 18 O 4.177930 4.177931 5.282698 6.104211 6.104211 19 O 4.107726 4.107727 4.574788 4.963682 4.963681 6 7 8 9 10 6 C 0.000000 7 H 3.923125 0.000000 8 H 3.393797 2.493039 0.000000 9 H 2.134075 4.305594 2.458069 0.000000 10 H 1.090250 5.013243 4.305594 2.493039 0.000000 11 C 2.441599 4.658952 5.305205 4.573219 2.637883 12 H 3.454066 4.928054 6.005812 5.562723 3.719063 13 H 2.702444 5.614408 5.937325 4.765634 2.438246 14 C 3.780881 2.637883 4.573219 5.305205 4.658952 15 H 4.223531 3.719063 5.562723 6.005812 4.928054 16 H 4.664368 2.438246 4.765634 5.937325 5.614408 17 S 4.320207 4.781133 5.841100 5.841101 4.781134 18 O 5.282696 5.662146 7.023946 7.023945 5.662144 19 O 4.574787 5.015398 5.656130 5.656129 5.015396 11 12 13 14 15 11 C 0.000000 12 H 1.081218 0.000000 13 H 1.080118 1.799193 0.000000 14 C 2.941689 2.702487 4.021759 0.000000 15 H 2.702487 2.085334 3.725055 1.081218 0.000000 16 H 4.021759 3.725055 5.101793 1.080118 1.799193 17 S 3.414375 3.337580 4.000710 3.414375 3.337581 18 O 3.747019 3.275741 4.284216 3.747022 3.275743 19 O 4.354979 4.529650 4.831252 4.354982 4.529652 16 17 18 19 16 H 0.000000 17 S 4.000710 0.000000 18 O 4.284219 1.406050 0.000000 19 O 4.831255 1.404506 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853559 0.5909177 0.5735087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1280063183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778030840E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-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 0.000165783 -0.000004558 -0.000210566 2 6 0.000165796 0.000004553 -0.000210594 3 6 0.000080070 -0.000006740 -0.000085069 4 6 -0.000013951 0.000004207 0.000027714 5 6 -0.000013944 -0.000004206 0.000027700 6 6 0.000080069 0.000006740 -0.000085051 7 1 0.000007013 -0.000000711 -0.000007994 8 1 -0.000009762 -0.000000981 0.000008240 9 1 -0.000009761 0.000000982 0.000008240 10 1 0.000007009 0.000000711 -0.000007986 11 6 0.000248835 0.000006515 -0.000314699 12 1 0.000027691 0.000000167 -0.000032078 13 1 0.000020997 0.000000456 -0.000027628 14 6 0.000248825 -0.000006520 -0.000314681 15 1 0.000027683 -0.000000159 -0.000032066 16 1 0.000021008 -0.000000455 -0.000027632 17 16 -0.000442520 0.000000002 0.000759138 18 8 0.000025332 0.000000004 0.000101224 19 8 -0.000636172 -0.000000006 0.000423789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759138 RMS 0.000181073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905447 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99268 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874608 -0.744089 -0.929261 2 6 0 0.874609 0.744090 -0.929261 3 6 0 1.932479 1.416465 -0.155256 4 6 0 2.868770 0.729155 0.526330 5 6 0 2.868769 -0.729156 0.526330 6 6 0 1.932478 -1.416465 -0.155255 7 1 0 1.920411 2.506610 -0.164124 8 1 0 3.650195 1.229028 1.097188 9 1 0 3.650194 -1.229029 1.097188 10 1 0 1.920409 -2.506610 -0.164123 11 6 0 -0.039819 -1.470786 -1.593508 12 1 0 -0.836390 -1.042378 -2.185927 13 1 0 -0.048391 -2.550816 -1.602047 14 6 0 -0.039818 1.470787 -1.593507 15 1 0 -0.836390 1.042380 -2.185926 16 1 0 -0.048390 2.550818 -1.602046 17 16 0 -2.053285 0.000001 0.769869 18 8 0 -3.158811 -0.000001 -0.098940 19 8 0 -1.784141 -0.000002 2.148395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 H 3.499454 2.187605 1.090248 2.129660 3.441844 8 H 3.962772 3.470668 2.134079 1.089209 2.184259 9 H 3.470668 3.962772 3.393788 2.184259 1.089209 10 H 2.187605 3.499454 3.923103 3.441844 2.129660 11 C 1.343685 2.486579 3.780839 4.218215 3.674726 12 H 2.143759 2.774562 4.223289 4.921674 4.602461 13 H 2.137483 3.487259 4.664373 4.878322 4.044534 14 C 2.486579 1.343685 2.441613 3.674726 4.218215 15 H 2.774562 2.143759 3.454012 4.602461 4.921674 16 H 3.487259 2.137483 2.702554 4.044534 4.878322 17 S 3.466016 3.466017 4.329959 4.981727 4.981726 18 O 4.184683 4.184684 5.284959 6.103635 6.103634 19 O 4.134559 4.134560 4.596352 4.981199 4.981197 6 7 8 9 10 6 C 0.000000 7 H 3.923103 0.000000 8 H 3.393788 2.493045 0.000000 9 H 2.134079 4.305583 2.458056 0.000000 10 H 1.090248 5.013219 4.305583 2.493045 0.000000 11 C 2.441614 4.658897 5.305190 4.573236 2.637909 12 H 3.454012 4.927774 6.005628 5.562654 3.719087 13 H 2.702555 5.614389 5.937392 4.765766 2.438391 14 C 3.780839 2.637909 4.573236 5.305190 4.658897 15 H 4.223289 3.719086 5.562654 6.005628 4.927774 16 H 4.664373 2.438391 4.765765 5.937392 5.614389 17 S 4.329958 4.790166 5.843572 5.843571 4.790165 18 O 5.284957 5.664437 7.021667 7.021665 5.664434 19 O 4.596349 5.035330 5.669881 5.669879 5.035326 11 12 13 14 15 11 C 0.000000 12 H 1.081212 0.000000 13 H 1.080098 1.799234 0.000000 14 C 2.941573 2.702127 4.021622 0.000000 15 H 2.702127 2.084758 3.724637 1.081212 0.000000 16 H 4.021622 3.724637 5.101634 1.080098 1.799234 17 S 3.435522 3.362160 4.018987 3.435522 3.362158 18 O 3.758331 3.291763 4.294264 3.758333 3.291763 19 O 4.382660 4.557536 4.856469 4.382661 4.557536 16 17 18 19 16 H 0.000000 17 S 4.018987 0.000000 18 O 4.294267 1.406064 0.000000 19 O 4.856472 1.404555 2.634433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776902 0.5890730 0.5706219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8565093290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567931339E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158890 -0.000004438 -0.000200882 2 6 0.000158880 0.000004444 -0.000200858 3 6 0.000077361 -0.000006554 -0.000082249 4 6 -0.000012231 0.000004086 0.000023845 5 6 -0.000012239 -0.000004087 0.000023861 6 6 0.000077363 0.000006554 -0.000082266 7 1 0.000006763 -0.000000692 -0.000007703 8 1 -0.000009248 -0.000000954 0.000007506 9 1 -0.000009249 0.000000953 0.000007506 10 1 0.000006766 0.000000692 -0.000007712 11 6 0.000237886 0.000006297 -0.000298818 12 1 0.000026538 0.000000117 -0.000030376 13 1 0.000020059 0.000000438 -0.000026199 14 6 0.000237897 -0.000006292 -0.000298838 15 1 0.000026546 -0.000000125 -0.000030389 16 1 0.000020048 -0.000000439 -0.000026195 17 16 -0.000425488 0.000000026 0.000731056 18 8 0.000031776 -0.000000019 0.000095551 19 8 -0.000618318 -0.000000008 0.000403160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731056 RMS 0.000174041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302331 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23699 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880030 -0.744075 -0.936052 2 6 0 0.880030 0.744076 -0.936052 3 6 0 1.935027 1.416455 -0.158126 4 6 0 2.868566 0.729155 0.527234 5 6 0 2.868566 -0.729156 0.527234 6 6 0 1.935026 -1.416455 -0.158126 7 1 0 1.923156 2.506598 -0.167274 8 1 0 3.647782 1.229021 1.101099 9 1 0 3.647782 -1.229022 1.101099 10 1 0 1.923155 -2.506597 -0.167275 11 6 0 -0.031880 -1.470729 -1.603768 12 1 0 -0.826583 -1.042101 -2.198523 13 1 0 -0.040382 -2.550739 -1.612615 14 6 0 -0.031879 1.470730 -1.603768 15 1 0 -0.826582 1.042103 -2.198524 16 1 0 -0.040381 2.550740 -1.612614 17 16 0 -2.058587 0.000001 0.779009 18 8 0 -3.158422 -0.000002 -0.097021 19 8 0 -1.799785 -0.000003 2.159566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 H 3.499430 2.187604 1.090245 2.129658 3.441837 8 H 3.962771 3.470678 2.134083 1.089204 2.184252 9 H 3.470678 3.962771 3.393778 2.184252 1.089204 10 H 2.187604 3.499430 3.923081 3.441837 2.129658 11 C 1.343670 2.486521 3.780798 4.218205 3.674736 12 H 2.143637 2.774309 4.223057 4.921507 4.602370 13 H 2.137505 3.487220 4.664376 4.878385 4.044638 14 C 2.486521 1.343670 2.441628 3.674736 4.218205 15 H 2.774309 2.143637 3.453961 4.602370 4.921507 16 H 3.487220 2.137505 2.702661 4.044638 4.878385 17 S 3.482894 3.482894 4.339759 4.987173 4.987173 18 O 4.191266 4.191267 5.287088 6.102945 6.102945 19 O 4.161479 4.161480 4.618102 4.998968 4.998967 6 7 8 9 10 6 C 0.000000 7 H 3.923081 0.000000 8 H 3.393778 2.493052 0.000000 9 H 2.134083 4.305573 2.458044 0.000000 10 H 1.090245 5.013195 4.305573 2.493052 0.000000 11 C 2.441628 4.658842 5.305174 4.573253 2.637935 12 H 3.453961 4.927505 6.005452 5.562588 3.719110 13 H 2.702661 5.614369 5.937456 4.765892 2.438531 14 C 3.780798 2.637935 4.573253 5.305175 4.658842 15 H 4.223057 3.719110 5.562588 6.005452 4.927504 16 H 4.664376 2.438531 4.765892 5.937456 5.614369 17 S 4.339760 4.799245 5.846100 5.846100 4.799246 18 O 5.287086 5.666604 7.019288 7.019287 5.666602 19 O 4.618100 5.055444 5.683911 5.683909 5.055442 11 12 13 14 15 11 C 0.000000 12 H 1.081207 0.000000 13 H 1.080080 1.799274 0.000000 14 C 2.941459 2.701779 4.021488 0.000000 15 H 2.701779 2.084204 3.724233 1.081207 0.000000 16 H 4.021488 3.724233 5.101479 1.080080 1.799274 17 S 3.456619 3.386666 4.037238 3.456619 3.386667 18 O 3.769427 3.307529 4.304120 3.769430 3.307532 19 O 4.410353 4.585415 4.881711 4.410355 4.585418 16 17 18 19 16 H 0.000000 17 S 4.037237 0.000000 18 O 4.304124 1.406082 0.000000 19 O 4.881715 1.404606 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702095 0.5872074 0.5677498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875628572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325093376E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151893 -0.000004337 -0.000191132 2 6 0.000151902 0.000004330 -0.000191157 3 6 0.000074644 -0.000006363 -0.000079443 4 6 -0.000010523 0.000003973 0.000020130 5 6 -0.000010516 -0.000003972 0.000020116 6 6 0.000074643 0.000006363 -0.000079426 7 1 0.000006518 -0.000000673 -0.000007428 8 1 -0.000008731 -0.000000925 0.000006792 9 1 -0.000008730 0.000000926 0.000006792 10 1 0.000006515 0.000000673 -0.000007419 11 6 0.000226831 0.000006068 -0.000283032 12 1 0.000025371 0.000000087 -0.000028704 13 1 0.000019093 0.000000421 -0.000024776 14 6 0.000226822 -0.000006072 -0.000283015 15 1 0.000025363 -0.000000077 -0.000028691 16 1 0.000019106 -0.000000421 -0.000024780 17 16 -0.000408346 0.000000005 0.000702862 18 8 0.000038292 0.000000003 0.000089927 19 8 -0.000600148 -0.000000008 0.000382386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702862 RMS 0.000166985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754197 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48129 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885442 -0.744062 -0.942798 2 6 0 0.885442 0.744063 -0.942798 3 6 0 1.937595 1.416446 -0.161022 4 6 0 2.868411 0.729156 0.528042 5 6 0 2.868410 -0.729156 0.528043 6 6 0 1.937593 -1.416445 -0.161022 7 1 0 1.925921 2.506585 -0.170446 8 1 0 3.645443 1.229015 1.104857 9 1 0 3.645441 -1.229016 1.104858 10 1 0 1.925918 -2.506585 -0.170445 11 6 0 -0.023982 -1.470672 -1.613915 12 1 0 -0.816827 -1.041833 -2.210984 13 1 0 -0.032421 -2.550662 -1.623050 14 6 0 -0.023982 1.470674 -1.613915 15 1 0 -0.816828 1.041835 -2.210983 16 1 0 -0.032419 2.550664 -1.623049 17 16 0 -2.063884 0.000001 0.788171 18 8 0 -3.157859 -0.000002 -0.095197 19 8 0 -1.815635 -0.000003 2.170719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 H 3.499405 2.187603 1.090243 2.129655 3.441830 8 H 3.962768 3.470688 2.134087 1.089199 2.184246 9 H 3.470688 3.962768 3.393768 2.184246 1.089199 10 H 2.187603 3.499405 3.923060 3.441830 2.129655 11 C 1.343656 2.486464 3.780758 4.218194 3.674747 12 H 2.143522 2.774066 4.222833 4.921346 4.602283 13 H 2.137526 3.487181 4.664379 4.878445 4.044738 14 C 2.486464 1.343656 2.441643 3.674747 4.218194 15 H 2.774066 2.143522 3.453913 4.602283 4.921346 16 H 3.487181 2.137526 2.702763 4.044738 4.878445 17 S 3.499773 3.499773 4.349611 4.992681 4.992681 18 O 4.197658 4.197659 5.289074 6.102133 6.102132 19 O 4.188487 4.188489 4.640051 5.017005 5.017004 6 7 8 9 10 6 C 0.000000 7 H 3.923060 0.000000 8 H 3.393768 2.493058 0.000000 9 H 2.134087 4.305563 2.458032 0.000000 10 H 1.090243 5.013171 4.305563 2.493058 0.000000 11 C 2.441643 4.658788 5.305160 4.573270 2.637960 12 H 3.453913 4.927245 6.005282 5.562526 3.719133 13 H 2.702763 5.614349 5.937518 4.766015 2.438667 14 C 3.780758 2.637960 4.573270 5.305160 4.658788 15 H 4.222833 3.719133 5.562526 6.005282 4.927245 16 H 4.664379 2.438666 4.766015 5.937518 5.614349 17 S 4.349610 4.808374 5.848691 5.848690 4.808373 18 O 5.289071 5.668638 7.016803 7.016801 5.668634 19 O 4.640048 5.075754 5.698238 5.698236 5.075749 11 12 13 14 15 11 C 0.000000 12 H 1.081202 0.000000 13 H 1.080062 1.799313 0.000000 14 C 2.941346 2.701442 4.021355 0.000000 15 H 2.701442 2.083668 3.723842 1.081202 0.000000 16 H 4.021355 3.723842 5.101326 1.080062 1.799313 17 S 3.477657 3.411085 4.055455 3.477657 3.411084 18 O 3.780286 3.323010 4.313765 3.780288 3.323011 19 O 4.438056 4.613280 4.906974 4.438058 4.613280 16 17 18 19 16 H 0.000000 17 S 4.055455 0.000000 18 O 4.313769 1.406101 0.000000 19 O 4.906978 1.404659 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629158 0.5853213 0.5648931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212533782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049421253E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-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 0.000144844 -0.000004207 -0.000181427 2 6 0.000144834 0.000004216 -0.000181401 3 6 0.000071906 -0.000006165 -0.000076567 4 6 -0.000008773 0.000003853 0.000016502 5 6 -0.000008779 -0.000003854 0.000016514 6 6 0.000071905 0.000006165 -0.000076581 7 1 0.000006268 -0.000000652 -0.000007135 8 1 -0.000008205 -0.000000895 0.000006096 9 1 -0.000008206 0.000000895 0.000006094 10 1 0.000006270 0.000000652 -0.000007143 11 6 0.000215629 0.000005831 -0.000267255 12 1 0.000024160 0.000000042 -0.000027020 13 1 0.000018145 0.000000404 -0.000023373 14 6 0.000215642 -0.000005827 -0.000267276 15 1 0.000024170 -0.000000052 -0.000027033 16 1 0.000018132 -0.000000405 -0.000023369 17 16 -0.000391168 0.000000022 0.000674563 18 8 0.000044879 -0.000000016 0.000084362 19 8 -0.000581652 -0.000000007 0.000361449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674563 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271611 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72559 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890841 -0.744049 -0.949495 2 6 0 0.890841 0.744050 -0.949495 3 6 0 1.940183 1.416436 -0.163944 4 6 0 2.868309 0.729155 0.528751 5 6 0 2.868308 -0.729156 0.528751 6 6 0 1.940182 -1.416436 -0.163945 7 1 0 1.928704 2.506573 -0.173638 8 1 0 3.643183 1.229009 1.108456 9 1 0 3.643183 -1.229010 1.108455 10 1 0 1.928703 -2.506573 -0.173639 11 6 0 -0.016133 -1.470617 -1.623940 12 1 0 -0.807137 -1.041575 -2.223293 13 1 0 -0.024512 -2.550588 -1.633346 14 6 0 -0.016131 1.470618 -1.623940 15 1 0 -0.807136 1.041577 -2.223294 16 1 0 -0.024511 2.550589 -1.633346 17 16 0 -2.069177 0.000002 0.797356 18 8 0 -3.157107 -0.000002 -0.093477 19 8 0 -1.831703 -0.000003 2.181850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 H 3.499380 2.187602 1.090241 2.129653 3.441824 8 H 3.962765 3.470697 2.134091 1.089193 2.184239 9 H 3.470697 3.962765 3.393758 2.184239 1.089193 10 H 2.187602 3.499380 3.923038 3.441824 2.129653 11 C 1.343643 2.486408 3.780718 4.218184 3.674757 12 H 2.143411 2.773832 4.222618 4.921192 4.602201 13 H 2.137547 3.487142 4.664381 4.878503 4.044835 14 C 2.486408 1.343643 2.441657 3.674757 4.218184 15 H 2.773832 2.143411 3.453868 4.602201 4.921192 16 H 3.487142 2.137547 2.702862 4.044835 4.878503 17 S 3.516647 3.516646 4.359512 4.998257 4.998258 18 O 4.203838 4.203840 5.290901 6.101187 6.101186 19 O 4.215587 4.215589 4.662208 5.035328 5.035327 6 7 8 9 10 6 C 0.000000 7 H 3.923038 0.000000 8 H 3.393758 2.493065 0.000000 9 H 2.134091 4.305553 2.458019 0.000000 10 H 1.090241 5.013147 4.305553 2.493065 0.000000 11 C 2.441657 4.658735 5.305145 4.573286 2.637985 12 H 3.453867 4.926994 6.005119 5.562466 3.719157 13 H 2.702862 5.614328 5.937577 4.766134 2.438797 14 C 3.780718 2.637985 4.573286 5.305145 4.658735 15 H 4.222618 3.719157 5.562466 6.005119 4.926994 16 H 4.664381 2.438797 4.766134 5.937577 5.614328 17 S 4.359513 4.817549 5.851350 5.851351 4.817551 18 O 5.290899 5.670523 7.014205 7.014204 5.670520 19 O 4.662206 5.096265 5.712883 5.712882 5.096262 11 12 13 14 15 11 C 0.000000 12 H 1.081198 0.000000 13 H 1.080045 1.799350 0.000000 14 C 2.941235 2.701116 4.021226 0.000000 15 H 2.701116 2.083151 3.723464 1.081198 0.000000 16 H 4.021226 3.723464 5.101177 1.080045 1.799350 17 S 3.498626 3.435396 4.073632 3.498626 3.435397 18 O 3.790877 3.338165 4.323174 3.790880 3.338169 19 O 4.465763 4.641109 4.932256 4.465767 4.641113 16 17 18 19 16 H 0.000000 17 S 4.073631 0.000000 18 O 4.323179 1.406121 0.000000 19 O 4.932260 1.404713 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558115 0.5834148 0.5620526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576721654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740853847E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-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 0.000137702 -0.000004084 -0.000171657 2 6 0.000137711 0.000004075 -0.000171685 3 6 0.000069157 -0.000005951 -0.000073688 4 6 -0.000007002 0.000003728 0.000013010 5 6 -0.000006996 -0.000003726 0.000012997 6 6 0.000069157 0.000005951 -0.000073673 7 1 0.000006022 -0.000000630 -0.000006858 8 1 -0.000007668 -0.000000863 0.000005413 9 1 -0.000007668 0.000000864 0.000005416 10 1 0.000006019 0.000000631 -0.000006849 11 6 0.000204350 0.000005574 -0.000251588 12 1 0.000022942 0.000000021 -0.000025371 13 1 0.000017165 0.000000388 -0.000021976 14 6 0.000204344 -0.000005579 -0.000251574 15 1 0.000022933 -0.000000010 -0.000025358 16 1 0.000017178 -0.000000387 -0.000021977 17 16 -0.000374007 0.000000006 0.000646170 18 8 0.000051515 0.000000002 0.000078889 19 8 -0.000562855 -0.000000008 0.000340357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646170 RMS 0.000152822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865110 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96990 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896223 -0.744035 -0.956139 2 6 0 0.896224 0.744036 -0.956139 3 6 0 1.942795 1.416427 -0.166896 4 6 0 2.868267 0.729155 0.529352 5 6 0 2.868267 -0.729156 0.529353 6 6 0 1.942794 -1.416426 -0.166895 7 1 0 1.931511 2.506561 -0.176855 8 1 0 3.641017 1.229003 1.111882 9 1 0 3.641016 -1.229004 1.111883 10 1 0 1.931508 -2.506561 -0.176854 11 6 0 -0.008338 -1.470562 -1.633835 12 1 0 -0.797522 -1.041325 -2.235438 13 1 0 -0.016664 -2.550515 -1.643497 14 6 0 -0.008337 1.470564 -1.633834 15 1 0 -0.797523 1.041327 -2.235437 16 1 0 -0.016662 2.550517 -1.643496 17 16 0 -2.074463 0.000002 0.806565 18 8 0 -3.156150 -0.000002 -0.091873 19 8 0 -1.848003 -0.000003 2.192960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 H 3.499354 2.187601 1.090239 2.129651 3.441817 8 H 3.962762 3.470705 2.134094 1.089188 2.184232 9 H 3.470705 3.962762 3.393749 2.184232 1.089188 10 H 2.187601 3.499354 3.923017 3.441817 2.129651 11 C 1.343631 2.486353 3.780679 4.218174 3.674768 12 H 2.143306 2.773607 4.222410 4.921045 4.602122 13 H 2.137567 3.487104 4.664382 4.878559 4.044929 14 C 2.486353 1.343631 2.441671 3.674768 4.218174 15 H 2.773607 2.143306 3.453825 4.602122 4.921045 16 H 3.487104 2.137567 2.702958 4.044928 4.878559 17 S 3.533509 3.533509 4.369467 5.003908 5.003907 18 O 4.209783 4.209784 5.292556 6.100098 6.100097 19 O 4.242780 4.242782 4.684586 5.053956 5.053954 6 7 8 9 10 6 C 0.000000 7 H 3.923017 0.000000 8 H 3.393749 2.493072 0.000000 9 H 2.134094 4.305543 2.458007 0.000000 10 H 1.090239 5.013123 4.305543 2.493072 0.000000 11 C 2.441671 4.658682 5.305130 4.573303 2.638009 12 H 3.453825 4.926752 6.004962 5.562410 3.719180 13 H 2.702958 5.614307 5.937634 4.766249 2.438924 14 C 3.780679 2.638009 4.573303 5.305130 4.658682 15 H 4.222410 3.719179 5.562410 6.004962 4.926752 16 H 4.664382 2.438923 4.766249 5.937634 5.614307 17 S 4.369467 4.826777 5.854090 5.854090 4.826777 18 O 5.292553 5.672246 7.011488 7.011486 5.672242 19 O 4.684582 5.116993 5.727873 5.727870 5.116987 11 12 13 14 15 11 C 0.000000 12 H 1.081195 0.000000 13 H 1.080028 1.799386 0.000000 14 C 2.941126 2.700801 4.021100 0.000000 15 H 2.700801 2.082652 3.723099 1.081195 0.000000 16 H 4.021100 3.723099 5.101032 1.080028 1.799386 17 S 3.519514 3.459584 4.091757 3.519514 3.459582 18 O 3.801173 3.352961 4.332324 3.801176 3.352962 19 O 4.493470 4.668894 4.957551 4.493472 4.668894 16 17 18 19 16 H 0.000000 17 S 4.091756 0.000000 18 O 4.332328 1.406143 0.000000 19 O 4.957556 1.404768 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489000 0.5814881 0.5592289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969207880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399385228E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-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 0.000130532 -0.000003935 -0.000161948 2 6 0.000130525 0.000003946 -0.000161923 3 6 0.000066398 -0.000005726 -0.000070747 4 6 -0.000005172 0.000003595 0.000009600 5 6 -0.000005177 -0.000003598 0.000009612 6 6 0.000066396 0.000005727 -0.000070760 7 1 0.000005771 -0.000000608 -0.000006560 8 1 -0.000007119 -0.000000829 0.000004755 9 1 -0.000007119 0.000000829 0.000004753 10 1 0.000005774 0.000000607 -0.000006569 11 6 0.000192972 0.000005315 -0.000235980 12 1 0.000021686 -0.000000021 -0.000023714 13 1 0.000016210 0.000000369 -0.000020598 14 6 0.000192984 -0.000005310 -0.000235999 15 1 0.000021696 0.000000009 -0.000023726 16 1 0.000016197 -0.000000370 -0.000020598 17 16 -0.000356916 0.000000027 0.000617711 18 8 0.000058168 -0.000000021 0.000073567 19 8 -0.000543807 -0.000000007 0.000319124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617711 RMS 0.000145740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551668 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21420 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901584 -0.744021 -0.962723 2 6 0 0.901585 0.744022 -0.962723 3 6 0 1.945432 1.416417 -0.169875 4 6 0 2.868293 0.729155 0.529841 5 6 0 2.868293 -0.729155 0.529841 6 6 0 1.945431 -1.416417 -0.169875 7 1 0 1.934340 2.506549 -0.180093 8 1 0 3.638954 1.228997 1.115127 9 1 0 3.638954 -1.228998 1.115126 10 1 0 1.934339 -2.506549 -0.180094 11 6 0 -0.000608 -1.470509 -1.643588 12 1 0 -0.788001 -1.041084 -2.247397 13 1 0 -0.008884 -2.550445 -1.653491 14 6 0 -0.000607 1.470511 -1.643588 15 1 0 -0.787999 1.041085 -2.247398 16 1 0 -0.008882 2.550446 -1.653491 17 16 0 -2.079741 0.000002 0.815799 18 8 0 -3.154970 -0.000003 -0.090396 19 8 0 -1.864549 -0.000004 2.204044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 H 3.499329 2.187600 1.090237 2.129649 3.441811 8 H 3.962758 3.470713 2.134098 1.089183 2.184225 9 H 3.470713 3.962758 3.393739 2.184225 1.089183 10 H 2.187600 3.499329 3.922995 3.441811 2.129649 11 C 1.343620 2.486299 3.780641 4.218165 3.674778 12 H 2.143206 2.773390 4.222211 4.920903 4.602047 13 H 2.137587 3.487066 4.664382 4.878613 4.045019 14 C 2.486299 1.343620 2.441685 3.674778 4.218165 15 H 2.773390 2.143206 3.453784 4.602047 4.920902 16 H 3.487066 2.137587 2.703051 4.045019 4.878613 17 S 3.550354 3.550353 4.379475 5.009639 5.009639 18 O 4.215465 4.215467 5.294021 6.098857 6.098856 19 O 4.270067 4.270069 4.707196 5.072911 5.072910 6 7 8 9 10 6 C 0.000000 7 H 3.922995 0.000000 8 H 3.393739 2.493079 0.000000 9 H 2.134098 4.305533 2.457994 0.000000 10 H 1.090237 5.013098 4.305533 2.493079 0.000000 11 C 2.441685 4.658630 5.305116 4.573318 2.638032 12 H 3.453784 4.926518 6.004811 5.562355 3.719202 13 H 2.703051 5.614286 5.937688 4.766359 2.439045 14 C 3.780641 2.638032 4.573319 5.305116 4.658630 15 H 4.222210 3.719202 5.562355 6.004811 4.926518 16 H 4.664382 2.439045 4.766360 5.937688 5.614286 17 S 4.379476 4.836054 5.856919 5.856920 4.836057 18 O 5.294019 5.673792 7.008646 7.008645 5.673789 19 O 4.707194 5.137945 5.743233 5.743232 5.137941 11 12 13 14 15 11 C 0.000000 12 H 1.081193 0.000000 13 H 1.080012 1.799422 0.000000 14 C 2.941020 2.700496 4.020976 0.000000 15 H 2.700496 2.082169 3.722746 1.081193 0.000000 16 H 4.020976 3.722746 5.100891 1.080012 1.799422 17 S 3.540308 3.483622 4.109820 3.540308 3.483623 18 O 3.811140 3.367350 4.341183 3.811144 3.367354 19 O 4.521165 4.696609 4.982853 4.521169 4.696612 16 17 18 19 16 H 0.000000 17 S 4.109819 0.000000 18 O 4.341189 1.406167 0.000000 19 O 4.982858 1.404825 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421852 0.5795412 0.5564230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391108569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025091439E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 0.000123323 -0.000003798 -0.000152226 2 6 0.000123329 0.000003785 -0.000152252 3 6 0.000063638 -0.000005484 -0.000067814 4 6 -0.000003302 0.000003445 0.000006336 5 6 -0.000003296 -0.000003441 0.000006323 6 6 0.000063640 0.000005483 -0.000067800 7 1 0.000005526 -0.000000583 -0.000006280 8 1 -0.000006559 -0.000000792 0.000004113 9 1 -0.000006559 0.000000793 0.000004116 10 1 0.000005524 0.000000583 -0.000006271 11 6 0.000181573 0.000005033 -0.000220536 12 1 0.000020429 -0.000000035 -0.000022096 13 1 0.000015225 0.000000351 -0.000019233 14 6 0.000181566 -0.000005040 -0.000220523 15 1 0.000020421 0.000000048 -0.000022086 16 1 0.000015241 -0.000000350 -0.000019234 17 16 -0.000339999 0.000000009 0.000589266 18 8 0.000064813 0.000000000 0.000068429 19 8 -0.000524533 -0.000000010 0.000297768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589266 RMS 0.000138686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347841 at pt 191 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45850 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906920 -0.744008 -0.969242 2 6 0 0.906921 0.744009 -0.969242 3 6 0 1.948097 1.416408 -0.172885 4 6 0 2.868396 0.729154 0.530208 5 6 0 2.868396 -0.729155 0.530208 6 6 0 1.948096 -1.416407 -0.172885 7 1 0 1.937196 2.506537 -0.183359 8 1 0 3.637010 1.228990 1.118173 9 1 0 3.637009 -1.228991 1.118174 10 1 0 1.937194 -2.506537 -0.183358 11 6 0 0.007048 -1.470458 -1.653189 12 1 0 -0.778585 -1.040851 -2.259156 13 1 0 -0.001183 -2.550376 -1.663320 14 6 0 0.007048 1.470459 -1.653189 15 1 0 -0.778585 1.040853 -2.259155 16 1 0 -0.001180 2.550378 -1.663320 17 16 0 -2.085011 0.000002 0.825058 18 8 0 -3.153545 -0.000003 -0.089058 19 8 0 -1.881357 -0.000004 2.215100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 H 3.499304 2.187598 1.090234 2.129648 3.441804 8 H 3.962754 3.470720 2.134101 1.089177 2.184217 9 H 3.470720 3.962754 3.393729 2.184217 1.089177 10 H 2.187598 3.499304 3.922974 3.441804 2.129648 11 C 1.343609 2.486246 3.780604 4.218155 3.674788 12 H 2.143110 2.773180 4.222018 4.920766 4.601975 13 H 2.137606 3.487029 4.664382 4.878665 4.045107 14 C 2.486246 1.343609 2.441698 3.674788 4.218155 15 H 2.773181 2.143110 3.453745 4.601975 4.920766 16 H 3.487029 2.137606 2.703140 4.045107 4.878665 17 S 3.567172 3.567172 4.389539 5.015461 5.015461 18 O 4.220859 4.220860 5.295281 6.097454 6.097453 19 O 4.297449 4.297451 4.730055 5.092219 5.092217 6 7 8 9 10 6 C 0.000000 7 H 3.922974 0.000000 8 H 3.393729 2.493087 0.000000 9 H 2.134101 4.305523 2.457981 0.000000 10 H 1.090234 5.013074 4.305523 2.493087 0.000000 11 C 2.441698 4.658580 5.305101 4.573334 2.638054 12 H 3.453745 4.926293 6.004666 5.562304 3.719224 13 H 2.703140 5.614265 5.937741 4.766467 2.439162 14 C 3.780604 2.638054 4.573334 5.305101 4.658580 15 H 4.222018 3.719224 5.562304 6.004666 4.926293 16 H 4.664382 2.439162 4.766466 5.937740 5.614265 17 S 4.389539 4.845387 5.859851 5.859851 4.845387 18 O 5.295278 5.675146 7.005675 7.005673 5.675141 19 O 4.730051 5.159138 5.758998 5.758995 5.159132 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079997 1.799456 0.000000 14 C 2.940917 2.700202 4.020857 0.000000 15 H 2.700203 2.081704 3.722405 1.081192 0.000000 16 H 4.020857 3.722405 5.100754 1.079997 1.799456 17 S 3.560993 3.507492 4.127808 3.560992 3.507490 18 O 3.820745 3.381291 4.349724 3.820748 3.381293 19 O 4.548843 4.724239 5.008153 4.548846 4.724241 16 17 18 19 16 H 0.000000 17 S 4.127807 0.000000 18 O 4.349729 1.406191 0.000000 19 O 5.008159 1.404882 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356721 0.5775741 0.5536355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843680175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618146894E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116134 -0.000003619 -0.000142605 2 6 0.000116128 0.000003632 -0.000142582 3 6 0.000060888 -0.000005227 -0.000064842 4 6 -0.000001368 0.000003289 0.000003166 5 6 -0.000001374 -0.000003292 0.000003179 6 6 0.000060887 0.000005228 -0.000064857 7 1 0.000005278 -0.000000556 -0.000005980 8 1 -0.000005986 -0.000000755 0.000003501 9 1 -0.000005987 0.000000753 0.000003499 10 1 0.000005279 0.000000555 -0.000005989 11 6 0.000170147 0.000004746 -0.000205231 12 1 0.000019143 -0.000000069 -0.000020484 13 1 0.000014274 0.000000331 -0.000017891 14 6 0.000170160 -0.000004740 -0.000205251 15 1 0.000019152 0.000000056 -0.000020494 16 1 0.000014260 -0.000000332 -0.000017891 17 16 -0.000323340 0.000000021 0.000560894 18 8 0.000071422 -0.000000013 0.000063545 19 8 -0.000505095 -0.000000010 0.000276313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560894 RMS 0.000131682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280341 at pt 191 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70280 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912225 -0.743994 -0.975688 2 6 0 0.912226 0.743995 -0.975688 3 6 0 1.950792 1.416398 -0.175926 4 6 0 2.868587 0.729154 0.530445 5 6 0 2.868586 -0.729154 0.530444 6 6 0 1.950791 -1.416398 -0.175927 7 1 0 1.940079 2.506525 -0.186648 8 1 0 3.635201 1.228984 1.121009 9 1 0 3.635201 -1.228985 1.121008 10 1 0 1.940079 -2.506525 -0.186650 11 6 0 0.014618 -1.470408 -1.662623 12 1 0 -0.769295 -1.040627 -2.270688 13 1 0 0.006431 -2.550310 -1.672969 14 6 0 0.014619 1.470410 -1.662624 15 1 0 -0.769293 1.040628 -2.270690 16 1 0 0.006433 2.550312 -1.672970 17 16 0 -2.090272 0.000003 0.834341 18 8 0 -3.151857 -0.000003 -0.087873 19 8 0 -1.898445 -0.000004 2.226123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 H 3.499278 2.187596 1.090232 2.129647 3.441797 8 H 3.962749 3.470727 2.134104 1.089171 2.184209 9 H 3.470727 3.962749 3.393718 2.184209 1.089171 10 H 2.187596 3.499278 3.922953 3.441797 2.129647 11 C 1.343598 2.486195 3.780568 4.218146 3.674798 12 H 2.143018 2.772979 4.221833 4.920635 4.601906 13 H 2.137625 3.486992 4.664382 4.878714 4.045192 14 C 2.486194 1.343598 2.441711 3.674798 4.218146 15 H 2.772979 2.143018 3.453708 4.601906 4.920635 16 H 3.486992 2.137625 2.703227 4.045192 4.878715 17 S 3.583955 3.583954 4.399661 5.021384 5.021385 18 O 4.225932 4.225934 5.296317 6.095878 6.095877 19 O 4.324925 4.324927 4.753173 5.111906 5.111905 6 7 8 9 10 6 C 0.000000 7 H 3.922953 0.000000 8 H 3.393718 2.493094 0.000000 9 H 2.134104 4.305512 2.457969 0.000000 10 H 1.090232 5.013050 4.305512 2.493094 0.000000 11 C 2.441711 4.658530 5.305087 4.573348 2.638074 12 H 3.453708 4.926075 6.004526 5.562254 3.719245 13 H 2.703226 5.614244 5.937790 4.766569 2.439274 14 C 3.780567 2.638075 4.573348 5.305087 4.658530 15 H 4.221833 3.719245 5.562254 6.004525 4.926075 16 H 4.664382 2.439275 4.766570 5.937790 5.614244 17 S 4.399662 4.854772 5.862902 5.862903 4.854774 18 O 5.296315 5.676289 7.002568 7.002567 5.676285 19 O 4.753171 5.180581 5.775199 5.775197 5.180577 11 12 13 14 15 11 C 0.000000 12 H 1.081191 0.000000 13 H 1.079983 1.799489 0.000000 14 C 2.940818 2.699920 4.020741 0.000000 15 H 2.699920 2.081255 3.722077 1.081191 0.000000 16 H 4.020741 3.722077 5.100622 1.079983 1.799489 17 S 3.581550 3.531161 4.145705 3.581550 3.531162 18 O 3.829946 3.394728 4.357909 3.829951 3.394733 19 O 4.576488 4.751755 5.033441 4.576492 4.751760 16 17 18 19 16 H 0.000000 17 S 4.145704 0.000000 18 O 4.357916 1.406216 0.000000 19 O 5.033448 1.404939 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293664 0.5755867 0.5508674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328319541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178837620E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-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 0.000108968 -0.000003457 -0.000133030 2 6 0.000108976 0.000003445 -0.000133057 3 6 0.000058151 -0.000004949 -0.000061896 4 6 0.000000604 0.000003108 0.000000160 5 6 0.000000609 -0.000003105 0.000000148 6 6 0.000058152 0.000004949 -0.000061884 7 1 0.000005037 -0.000000529 -0.000005700 8 1 -0.000005403 -0.000000711 0.000002907 9 1 -0.000005402 0.000000712 0.000002909 10 1 0.000005035 0.000000529 -0.000005692 11 6 0.000158783 0.000004433 -0.000190178 12 1 0.000017867 -0.000000073 -0.000018925 13 1 0.000013294 0.000000311 -0.000016564 14 6 0.000158775 -0.000004440 -0.000190166 15 1 0.000017860 0.000000086 -0.000018916 16 1 0.000013309 -0.000000310 -0.000016563 17 16 -0.000307013 0.000000012 0.000532685 18 8 0.000077956 -0.000000002 0.000058982 19 8 -0.000485558 -0.000000011 0.000254778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532685 RMS 0.000124756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012375902 at pt 191 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94710 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917495 -0.743981 -0.982053 2 6 0 0.917495 0.743982 -0.982053 3 6 0 1.953522 1.416389 -0.179001 4 6 0 2.868876 0.729153 0.530540 5 6 0 2.868876 -0.729154 0.530540 6 6 0 1.953520 -1.416389 -0.179000 7 1 0 1.942996 2.506513 -0.189967 8 1 0 3.633546 1.228977 1.123614 9 1 0 3.633545 -1.228978 1.123615 10 1 0 1.942993 -2.506513 -0.189966 11 6 0 0.022090 -1.470360 -1.671876 12 1 0 -0.760148 -1.040410 -2.281974 13 1 0 0.013942 -2.550246 -1.682425 14 6 0 0.022092 1.470362 -1.671876 15 1 0 -0.760148 1.040413 -2.281973 16 1 0 0.013945 2.550248 -1.682425 17 16 0 -2.095523 0.000003 0.843649 18 8 0 -3.149883 -0.000003 -0.086856 19 8 0 -1.915830 -0.000005 2.237106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438170 1.346705 7 H 3.499252 2.187594 1.090230 2.129646 3.441791 8 H 3.962744 3.470733 2.134107 1.089165 2.184201 9 H 3.470733 3.962744 3.393708 2.184201 1.089165 10 H 2.187594 3.499252 3.922931 3.441791 2.129646 11 C 1.343589 2.486145 3.780532 4.218137 3.674807 12 H 2.142930 2.772785 4.221654 4.920509 4.601840 13 H 2.137644 3.486957 4.664381 4.878762 4.045274 14 C 2.486145 1.343589 2.441723 3.674807 4.218137 15 H 2.772785 2.142930 3.453673 4.601840 4.920509 16 H 3.486957 2.137644 2.703309 4.045273 4.878762 17 S 3.600691 3.600691 4.409845 5.027421 5.027421 18 O 4.230655 4.230657 5.297112 6.094121 6.094119 19 O 4.352495 4.352497 4.776570 5.132003 5.132000 6 7 8 9 10 6 C 0.000000 7 H 3.922931 0.000000 8 H 3.393708 2.493101 0.000000 9 H 2.134107 4.305502 2.457956 0.000000 10 H 1.090230 5.013026 4.305502 2.493101 0.000000 11 C 2.441723 4.658482 5.305073 4.573362 2.638094 12 H 3.453673 4.925866 6.004391 5.562206 3.719265 13 H 2.703310 5.614223 5.937838 4.766669 2.439382 14 C 3.780532 2.638093 4.573361 5.305073 4.658482 15 H 4.221655 3.719265 5.562206 6.004391 4.925866 16 H 4.664381 2.439382 4.766669 5.937838 5.614223 17 S 4.409845 4.864216 5.866089 5.866089 4.864216 18 O 5.297109 5.677206 6.999324 6.999322 5.677201 19 O 4.776566 5.202293 5.791877 5.791873 5.202286 11 12 13 14 15 11 C 0.000000 12 H 1.081191 0.000000 13 H 1.079968 1.799522 0.000000 14 C 2.940722 2.699648 4.020630 0.000000 15 H 2.699648 2.080823 3.721761 1.081191 0.000000 16 H 4.020630 3.721761 5.100494 1.079968 1.799522 17 S 3.601960 3.554603 4.163492 3.601959 3.554602 18 O 3.838704 3.407612 4.365704 3.838708 3.407615 19 O 4.604087 4.779134 5.058703 4.604091 4.779137 16 17 18 19 16 H 0.000000 17 S 4.163491 0.000000 18 O 4.365710 1.406241 0.000000 19 O 5.058710 1.404995 2.631290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232754 0.5735788 0.5481196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846625365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707568385E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-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 0.000101869 -0.000003246 -0.000123628 2 6 0.000101863 0.000003259 -0.000123605 3 6 0.000055472 -0.000004650 -0.000058926 4 6 0.000002624 0.000002926 -0.000002737 5 6 0.000002619 -0.000002928 -0.000002726 6 6 0.000055469 0.000004650 -0.000058936 7 1 0.000004794 -0.000000497 -0.000005401 8 1 -0.000004809 -0.000000667 0.000002346 9 1 -0.000004809 0.000000666 0.000002344 10 1 0.000004796 0.000000497 -0.000005409 11 6 0.000147478 0.000004128 -0.000175364 12 1 0.000016570 -0.000000103 -0.000017374 13 1 0.000012361 0.000000288 -0.000015270 14 6 0.000147492 -0.000004121 -0.000175382 15 1 0.000016577 0.000000090 -0.000017383 16 1 0.000012348 -0.000000289 -0.000015272 17 16 -0.000291098 0.000000007 0.000504677 18 8 0.000084364 -0.000000008 0.000054802 19 8 -0.000465982 0.000000000 0.000233241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504677 RMS 0.000117933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013656762 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19140 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922722 -0.743967 -0.988328 2 6 0 0.922722 0.743968 -0.988328 3 6 0 1.956289 1.416379 -0.182108 4 6 0 2.869278 0.729152 0.530484 5 6 0 2.869278 -0.729153 0.530484 6 6 0 1.956289 -1.416379 -0.182109 7 1 0 1.945946 2.506501 -0.193311 8 1 0 3.632065 1.228971 1.125972 9 1 0 3.632065 -1.228972 1.125971 10 1 0 1.945945 -2.506501 -0.193312 11 6 0 0.029451 -1.470315 -1.680926 12 1 0 -0.751170 -1.040204 -2.292982 13 1 0 0.021340 -2.550185 -1.691669 14 6 0 0.029453 1.470316 -1.680928 15 1 0 -0.751168 1.040205 -2.292984 16 1 0 0.021343 2.550187 -1.691670 17 16 0 -2.100764 0.000003 0.852979 18 8 0 -3.147599 -0.000004 -0.086020 19 8 0 -1.933532 -0.000005 2.248043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 H 3.499226 2.187592 1.090228 2.129645 3.441784 8 H 3.962738 3.470739 2.134109 1.089159 2.184193 9 H 3.470739 3.962738 3.393697 2.184193 1.089159 10 H 2.187592 3.499226 3.922910 3.441784 2.129645 11 C 1.343579 2.486097 3.780498 4.218129 3.674816 12 H 2.142847 2.772599 4.221483 4.920389 4.601777 13 H 2.137662 3.486922 4.664380 4.878808 4.045352 14 C 2.486097 1.343579 2.441734 3.674816 4.218129 15 H 2.772599 2.142846 3.453639 4.601777 4.920389 16 H 3.486922 2.137662 2.703389 4.045352 4.878809 17 S 3.617370 3.617369 4.420091 5.033585 5.033586 18 O 4.234992 4.234994 5.297646 6.092172 6.092171 19 O 4.380155 4.380157 4.800259 5.152539 5.152538 6 7 8 9 10 6 C 0.000000 7 H 3.922910 0.000000 8 H 3.393697 2.493108 0.000000 9 H 2.134109 4.305492 2.457943 0.000000 10 H 1.090228 5.013002 4.305492 2.493108 0.000000 11 C 2.441734 4.658435 5.305059 4.573374 2.638111 12 H 3.453639 4.925664 6.004261 5.562160 3.719284 13 H 2.703389 5.614202 5.937883 4.766763 2.439485 14 C 3.780498 2.638111 4.573374 5.305059 4.658435 15 H 4.221483 3.719284 5.562160 6.004261 4.925664 16 H 4.664380 2.439485 4.766764 5.937883 5.614202 17 S 4.420093 4.873716 5.869431 5.869432 4.873719 18 O 5.297643 5.677876 6.995939 6.995937 5.677873 19 O 4.800256 5.224282 5.809070 5.809068 5.224278 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079955 1.799554 0.000000 14 C 2.940631 2.699387 4.020524 0.000000 15 H 2.699387 2.080409 3.721459 1.081192 0.000000 16 H 4.020524 3.721459 5.100372 1.079955 1.799554 17 S 3.622199 3.577778 4.181150 3.622199 3.577780 18 O 3.846971 3.419878 4.373067 3.846977 3.419884 19 O 4.631621 4.806339 5.083923 4.631626 4.806344 16 17 18 19 16 H 0.000000 17 S 4.181149 0.000000 18 O 4.373074 1.406266 0.000000 19 O 5.083930 1.405052 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174072 0.5715503 0.5453932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400373908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204865828E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-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 0.000094852 -0.000003051 -0.000114336 2 6 0.000094860 0.000003040 -0.000114361 3 6 0.000052830 -0.000004333 -0.000055996 4 6 0.000004679 0.000002734 -0.000005463 5 6 0.000004684 -0.000002731 -0.000005475 6 6 0.000052832 0.000004333 -0.000055983 7 1 0.000004561 -0.000000463 -0.000005121 8 1 -0.000004205 -0.000000619 0.000001810 9 1 -0.000004205 0.000000620 0.000001813 10 1 0.000004559 0.000000464 -0.000005114 11 6 0.000136327 0.000003795 -0.000160888 12 1 0.000015291 -0.000000101 -0.000015885 13 1 0.000011408 0.000000267 -0.000014004 14 6 0.000136319 -0.000003803 -0.000160878 15 1 0.000015285 0.000000113 -0.000015877 16 1 0.000011422 -0.000000266 -0.000014002 17 16 -0.000275691 0.000000008 0.000476981 18 8 0.000090626 0.000000001 0.000051075 19 8 -0.000446434 -0.000000009 0.000211705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476981 RMS 0.000111242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170244 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43570 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927900 -0.743954 -0.994501 2 6 0 0.927901 0.743955 -0.994501 3 6 0 1.959101 1.416370 -0.185253 4 6 0 2.869809 0.729151 0.530263 5 6 0 2.869808 -0.729152 0.530264 6 6 0 1.959099 -1.416370 -0.185252 7 1 0 1.948937 2.506489 -0.196686 8 1 0 3.630785 1.228964 1.128057 9 1 0 3.630784 -1.228965 1.128057 10 1 0 1.948935 -2.506489 -0.196685 11 6 0 0.036684 -1.470271 -1.689757 12 1 0 -0.742381 -1.040004 -2.303684 13 1 0 0.028607 -2.550127 -1.700681 14 6 0 0.036686 1.470273 -1.689757 15 1 0 -0.742380 1.040007 -2.303685 16 1 0 0.028610 2.550129 -1.700682 17 16 0 -2.105993 0.000003 0.862327 18 8 0 -3.144983 -0.000003 -0.085382 19 8 0 -1.951571 -0.000005 2.258923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 H 3.499201 2.187590 1.090226 2.129645 3.441777 8 H 3.962732 3.470745 2.134111 1.089153 2.184184 9 H 3.470745 3.962732 3.393686 2.184184 1.089153 10 H 2.187590 3.499201 3.922888 3.441777 2.129645 11 C 1.343571 2.486050 3.780465 4.218121 3.674825 12 H 2.142766 2.772420 4.221319 4.920273 4.601717 13 H 2.137681 3.486889 4.664378 4.878853 4.045428 14 C 2.486050 1.343571 2.441745 3.674825 4.218121 15 H 2.772420 2.142766 3.453607 4.601717 4.920273 16 H 3.486889 2.137680 2.703466 4.045428 4.878853 17 S 3.633977 3.633976 4.430407 5.039893 5.039894 18 O 4.238907 4.238909 5.297901 6.090025 6.090023 19 O 4.407900 4.407903 4.824258 5.173552 5.173550 6 7 8 9 10 6 C 0.000000 7 H 3.922888 0.000000 8 H 3.393686 2.493115 0.000000 9 H 2.134111 4.305481 2.457930 0.000000 10 H 1.090226 5.012977 4.305481 2.493115 0.000000 11 C 2.441745 4.658389 5.305045 4.573385 2.638126 12 H 3.453607 4.925470 6.004136 5.562116 3.719302 13 H 2.703466 5.614181 5.937927 4.766855 2.439583 14 C 3.780465 2.638126 4.573385 5.305045 4.658389 15 H 4.221319 3.719301 5.562116 6.004136 4.925470 16 H 4.664378 2.439583 4.766854 5.937926 5.614181 17 S 4.430407 4.883281 5.872953 5.872954 4.883282 18 O 5.297898 5.678284 6.992412 6.992410 5.678279 19 O 4.824254 5.246570 5.826829 5.826825 5.246562 11 12 13 14 15 11 C 0.000000 12 H 1.081194 0.000000 13 H 1.079941 1.799585 0.000000 14 C 2.940544 2.699138 4.020423 0.000000 15 H 2.699138 2.080011 3.721169 1.081194 0.000000 16 H 4.020423 3.721169 5.100256 1.079941 1.799585 17 S 3.642239 3.600650 4.198654 3.642238 3.600649 18 O 3.854700 3.431466 4.379954 3.854705 3.431470 19 O 4.659068 4.833335 5.109080 4.659073 4.833338 16 17 18 19 16 H 0.000000 17 S 4.198653 0.000000 18 O 4.379961 1.406291 0.000000 19 O 5.109087 1.405107 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117718 0.5695008 0.5426892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991608954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671378970E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 0.000087999 -0.000002809 -0.000105279 2 6 0.000087993 0.000002820 -0.000105258 3 6 0.000050249 -0.000003991 -0.000053093 4 6 0.000006781 0.000002510 -0.000008050 5 6 0.000006775 -0.000002513 -0.000008039 6 6 0.000050245 0.000003991 -0.000053101 7 1 0.000004328 -0.000000429 -0.000004828 8 1 -0.000003595 -0.000000569 0.000001313 9 1 -0.000003595 0.000000567 0.000001310 10 1 0.000004329 0.000000429 -0.000004835 11 6 0.000125312 0.000003464 -0.000146741 12 1 0.000014004 -0.000000119 -0.000014423 13 1 0.000010500 0.000000242 -0.000012768 14 6 0.000125324 -0.000003457 -0.000146756 15 1 0.000014011 0.000000106 -0.000014431 16 1 0.000010487 -0.000000244 -0.000012771 17 16 -0.000260880 0.000000009 0.000449684 18 8 0.000096706 -0.000000008 0.000047862 19 8 -0.000426974 -0.000000001 0.000190204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449684 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958366 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67999 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933022 -0.743941 -1.000559 2 6 0 0.933023 0.743942 -1.000560 3 6 0 1.961960 1.416360 -0.188433 4 6 0 2.870485 0.729150 0.529864 5 6 0 2.870485 -0.729151 0.529864 6 6 0 1.961959 -1.416360 -0.188433 7 1 0 1.951971 2.506476 -0.200089 8 1 0 3.629731 1.228958 1.129847 9 1 0 3.629730 -1.228959 1.129846 10 1 0 1.951970 -2.506476 -0.200090 11 6 0 0.043772 -1.470231 -1.698340 12 1 0 -0.733814 -1.039814 -2.314042 13 1 0 0.035726 -2.550072 -1.709436 14 6 0 0.043774 1.470232 -1.698341 15 1 0 -0.733811 1.039816 -2.314044 16 1 0 0.035729 2.550073 -1.709438 17 16 0 -2.111210 0.000004 0.871691 18 8 0 -3.142008 -0.000004 -0.084958 19 8 0 -1.969970 -0.000005 2.269737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 H 3.499175 2.187587 1.090224 2.129645 3.441770 8 H 3.962726 3.470750 2.134114 1.089147 2.184176 9 H 3.470750 3.962726 3.393675 2.184176 1.089147 10 H 2.187587 3.499175 3.922867 3.441770 2.129645 11 C 1.343563 2.486006 3.780433 4.218113 3.674833 12 H 2.142689 2.772249 4.221161 4.920163 4.601660 13 H 2.137698 3.486857 4.664377 4.878895 4.045500 14 C 2.486006 1.343563 2.441754 3.674833 4.218113 15 H 2.772249 2.142689 3.453576 4.601660 4.920163 16 H 3.486857 2.137698 2.703539 4.045500 4.878895 17 S 3.650496 3.650496 4.440792 5.046363 5.046364 18 O 4.242362 4.242364 5.297856 6.087671 6.087670 19 O 4.435723 4.435725 4.848583 5.195077 5.195075 6 7 8 9 10 6 C 0.000000 7 H 3.922867 0.000000 8 H 3.393675 2.493122 0.000000 9 H 2.134114 4.305471 2.457916 0.000000 10 H 1.090224 5.012953 4.305471 2.493122 0.000000 11 C 2.441754 4.658345 5.305031 4.573395 2.638139 12 H 3.453576 4.925283 6.004016 5.562073 3.719318 13 H 2.703539 5.614161 5.937967 4.766941 2.439676 14 C 3.780433 2.638140 4.573396 5.305031 4.658345 15 H 4.221161 3.719318 5.562073 6.004016 4.925283 16 H 4.664377 2.439676 4.766941 5.937968 5.614161 17 S 4.440794 4.892909 5.876680 5.876682 4.892912 18 O 5.297853 5.678408 6.988744 6.988742 5.678404 19 O 4.848580 5.269166 5.845198 5.845196 5.269161 11 12 13 14 15 11 C 0.000000 12 H 1.081197 0.000000 13 H 1.079928 1.799616 0.000000 14 C 2.940463 2.698900 4.020327 0.000000 15 H 2.698900 2.079630 3.720891 1.081197 0.000000 16 H 4.020327 3.720892 5.100145 1.079928 1.799616 17 S 3.662048 3.623166 4.215974 3.662048 3.623168 18 O 3.861834 3.442299 4.386316 3.861840 3.442305 19 O 4.686400 4.860073 5.134148 4.686406 4.860079 16 17 18 19 16 H 0.000000 17 S 4.215973 0.000000 18 O 4.386325 1.406315 0.000000 19 O 5.134156 1.405162 2.630259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063806 0.5674299 0.5400090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622664394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107876994E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-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 0.000081280 -0.000002572 -0.000096397 2 6 0.000081283 0.000002567 -0.000096411 3 6 0.000047732 -0.000003630 -0.000050226 4 6 0.000008902 0.000002285 -0.000010466 5 6 0.000008907 -0.000002283 -0.000010475 6 6 0.000047738 0.000003630 -0.000050223 7 1 0.000004112 -0.000000390 -0.000004562 8 1 -0.000002977 -0.000000514 0.000000841 9 1 -0.000002976 0.000000514 0.000000843 10 1 0.000004112 0.000000391 -0.000004559 11 6 0.000114531 0.000003111 -0.000133019 12 1 0.000012740 -0.000000108 -0.000013024 13 1 0.000009588 0.000000219 -0.000011573 14 6 0.000114531 -0.000003117 -0.000133017 15 1 0.000012737 0.000000115 -0.000013020 16 1 0.000009596 -0.000000219 -0.000011573 17 16 -0.000246742 0.000000016 0.000422862 18 8 0.000102576 -0.000000007 0.000045226 19 8 -0.000407670 -0.000000010 0.000168773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422862 RMS 0.000098375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019079786 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92429 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938079 -0.743928 -1.006489 2 6 0 0.938080 0.743929 -1.006489 3 6 0 1.964875 1.416351 -0.191652 4 6 0 2.871327 0.729149 0.529269 5 6 0 2.871327 -0.729150 0.529269 6 6 0 1.964874 -1.416351 -0.191652 7 1 0 1.955057 2.506464 -0.203524 8 1 0 3.628935 1.228951 1.131312 9 1 0 3.628934 -1.228952 1.131311 10 1 0 1.955055 -2.506464 -0.203524 11 6 0 0.050693 -1.470192 -1.706649 12 1 0 -0.725496 -1.039632 -2.324016 13 1 0 0.042676 -2.550019 -1.717908 14 6 0 0.050695 1.470194 -1.706651 15 1 0 -0.725494 1.039634 -2.324018 16 1 0 0.042680 2.550021 -1.717910 17 16 0 -2.116414 0.000004 0.881064 18 8 0 -3.138649 -0.000004 -0.084765 19 8 0 -1.988749 -0.000006 2.280468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 H 3.499149 2.187584 1.090222 2.129644 3.441763 8 H 3.962720 3.470755 2.134115 1.089140 2.184167 9 H 3.470755 3.962720 3.393664 2.184167 1.089140 10 H 2.187584 3.499149 3.922845 3.441763 2.129644 11 C 1.343555 2.485963 3.780402 4.218105 3.674840 12 H 2.142616 2.772085 4.221010 4.920057 4.601605 13 H 2.137716 3.486827 4.664375 4.878936 4.045570 14 C 2.485963 1.343555 2.441762 3.674840 4.218105 15 H 2.772085 2.142616 3.453547 4.601605 4.920057 16 H 3.486827 2.137716 2.703610 4.045570 4.878936 17 S 3.666909 3.666909 4.451256 5.053016 5.053017 18 O 4.245316 4.245318 5.297493 6.085106 6.085104 19 O 4.463612 4.463615 4.873252 5.217155 5.217153 6 7 8 9 10 6 C 0.000000 7 H 3.922845 0.000000 8 H 3.393664 2.493129 0.000000 9 H 2.134115 4.305460 2.457903 0.000000 10 H 1.090222 5.012928 4.305460 2.493129 0.000000 11 C 2.441762 4.658303 5.305018 4.573405 2.638151 12 H 3.453547 4.925104 6.003901 5.562032 3.719333 13 H 2.703610 5.614141 5.938006 4.767024 2.439764 14 C 3.780402 2.638151 4.573405 5.305018 4.658303 15 H 4.221010 3.719333 5.562032 6.003901 4.925104 16 H 4.664375 2.439764 4.767024 5.938006 5.614141 17 S 4.451257 4.902607 5.880644 5.880645 4.902609 18 O 5.297490 5.678233 6.984938 6.984936 5.678227 19 O 4.873248 5.292090 5.864237 5.864234 5.292083 11 12 13 14 15 11 C 0.000000 12 H 1.081200 0.000000 13 H 1.079915 1.799646 0.000000 14 C 2.940386 2.698674 4.020237 0.000000 15 H 2.698674 2.079266 3.720627 1.081200 0.000000 16 H 4.020237 3.720627 5.100040 1.079915 1.799646 17 S 3.681588 3.645276 4.233078 3.681588 3.645276 18 O 3.868315 3.452299 4.392102 3.868321 3.452305 19 O 4.713585 4.886502 5.159096 4.713591 4.886508 16 17 18 19 16 H 0.000000 17 S 4.233077 0.000000 18 O 4.392111 1.406339 0.000000 19 O 5.159106 1.405215 2.629943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012473 0.5653372 0.5373540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296216539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515245009E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-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 0.000074758 -0.000002306 -0.000087782 2 6 0.000074758 0.000002308 -0.000087779 3 6 0.000045324 -0.000003248 -0.000047444 4 6 0.000011051 0.000002044 -0.000012723 5 6 0.000011050 -0.000002043 -0.000012720 6 6 0.000045322 0.000003248 -0.000047445 7 1 0.000003897 -0.000000352 -0.000004283 8 1 -0.000002358 -0.000000456 0.000000412 9 1 -0.000002358 0.000000456 0.000000412 10 1 0.000003897 0.000000352 -0.000004284 11 6 0.000103996 0.000002757 -0.000119728 12 1 0.000011486 -0.000000110 -0.000011669 13 1 0.000008710 0.000000194 -0.000010410 14 6 0.000104001 -0.000002757 -0.000119734 15 1 0.000011487 0.000000108 -0.000011672 16 1 0.000008709 -0.000000194 -0.000010410 17 16 -0.000233357 0.000000018 0.000396600 18 8 0.000108206 -0.000000007 0.000043233 19 8 -0.000388578 -0.000000011 0.000147426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396600 RMS 0.000092258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021601623 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16858 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943063 -0.743915 -1.012273 2 6 0 0.943064 0.743916 -1.012273 3 6 0 1.967852 1.416341 -0.194910 4 6 0 2.872358 0.729148 0.528463 5 6 0 2.872357 -0.729148 0.528462 6 6 0 1.967851 -1.416341 -0.194910 7 1 0 1.958200 2.506452 -0.206991 8 1 0 3.628432 1.228944 1.132422 9 1 0 3.628432 -1.228945 1.132421 10 1 0 1.958199 -2.506451 -0.206991 11 6 0 0.057425 -1.470157 -1.714652 12 1 0 -0.717467 -1.039458 -2.333558 13 1 0 0.049434 -2.549970 -1.726064 14 6 0 0.057427 1.470158 -1.714654 15 1 0 -0.717465 1.039460 -2.333560 16 1 0 0.049438 2.549971 -1.726067 17 16 0 -2.121606 0.000005 0.890439 18 8 0 -3.134879 -0.000005 -0.084822 19 8 0 -2.007932 -0.000006 2.291101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 C 1.343547 2.485923 3.780373 4.218098 3.674847 12 H 2.142546 2.771927 4.220865 4.919957 4.601553 13 H 2.137734 3.486797 4.664374 4.878975 4.045637 14 C 2.485923 1.343547 2.441770 3.674847 4.218098 15 H 2.771927 2.142546 3.453519 4.601553 4.919957 16 H 3.486797 2.137734 2.703677 4.045637 4.878975 17 S 3.683195 3.683194 4.461800 5.059876 5.059877 18 O 4.247726 4.247729 5.296793 6.082325 6.082323 19 O 4.491553 4.491556 4.898280 5.239827 5.239825 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305449 2.457889 0.000000 10 H 1.090220 5.012903 4.305449 2.493136 0.000000 11 C 2.441770 4.658262 5.305004 4.573412 2.638160 12 H 3.453519 4.924932 6.003791 5.561992 3.719347 13 H 2.703677 5.614122 5.938043 4.767103 2.439848 14 C 3.780373 2.638160 4.573412 5.305004 4.658262 15 H 4.220865 3.719347 5.561992 6.003791 4.924932 16 H 4.664374 2.439848 4.767103 5.938043 5.614122 17 S 4.461802 4.912376 5.884877 5.884879 4.912380 18 O 5.296790 5.677737 6.981001 6.980999 5.677731 19 O 4.898276 5.315355 5.884000 5.883998 5.315348 11 12 13 14 15 11 C 0.000000 12 H 1.081205 0.000000 13 H 1.079903 1.799676 0.000000 14 C 2.940315 2.698458 4.020152 0.000000 15 H 2.698458 2.078918 3.720375 1.081205 0.000000 16 H 4.020152 3.720375 5.099941 1.079903 1.799676 17 S 3.700817 3.666911 4.249926 3.700817 3.666913 18 O 3.874080 3.461380 4.397254 3.874087 3.461387 19 O 4.740580 4.912558 5.183887 4.740587 4.912564 16 17 18 19 16 H 0.000000 17 S 4.249925 0.000000 18 O 4.397264 1.406363 0.000000 19 O 5.183898 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963877 0.5632222 0.5347261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015322836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894478486E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-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 0.000068451 -0.000002023 -0.000079433 2 6 0.000068452 0.000002022 -0.000079437 3 6 0.000043005 -0.000002847 -0.000044718 4 6 0.000013214 0.000001788 -0.000014812 5 6 0.000013214 -0.000001787 -0.000014812 6 6 0.000043005 0.000002847 -0.000044717 7 1 0.000003693 -0.000000311 -0.000004018 8 1 -0.000001739 -0.000000396 0.000000014 9 1 -0.000001739 0.000000396 0.000000015 10 1 0.000003693 0.000000311 -0.000004017 11 6 0.000093753 0.000002392 -0.000106914 12 1 0.000010256 -0.000000100 -0.000010374 13 1 0.000007855 0.000000168 -0.000009292 14 6 0.000093755 -0.000002393 -0.000106916 15 1 0.000010255 0.000000101 -0.000010373 16 1 0.000007857 -0.000000168 -0.000009292 17 16 -0.000220804 0.000000020 0.000370970 18 8 0.000113573 -0.000000008 0.000041929 19 8 -0.000369751 -0.000000012 0.000126196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370970 RMS 0.000086392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024599454 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41287 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41287 2 -0.01735 -14.16858 3 -0.01731 -13.92429 4 -0.01727 -13.67999 5 -0.01722 -13.43570 6 -0.01717 -13.19140 7 -0.01712 -12.94710 8 -0.01706 -12.70280 9 -0.01700 -12.45850 10 -0.01694 -12.21420 11 -0.01688 -11.96990 12 -0.01681 -11.72559 13 -0.01673 -11.48129 14 -0.01666 -11.23699 15 -0.01658 -10.99268 16 -0.01650 -10.74838 17 -0.01641 -10.50407 18 -0.01632 -10.25977 19 -0.01623 -10.01547 20 -0.01614 -9.77116 21 -0.01604 -9.52686 22 -0.01593 -9.28255 23 -0.01583 -9.03825 24 -0.01572 -8.79394 25 -0.01560 -8.54964 26 -0.01549 -8.30533 27 -0.01536 -8.06103 28 -0.01523 -7.81673 29 -0.01510 -7.57243 30 -0.01495 -7.32812 31 -0.01480 -7.08382 32 -0.01464 -6.83952 33 -0.01447 -6.59522 34 -0.01429 -6.35092 35 -0.01409 -6.10661 36 -0.01388 -5.86231 37 -0.01366 -5.61801 38 -0.01341 -5.37371 39 -0.01315 -5.12941 40 -0.01286 -4.88512 41 -0.01255 -4.64084 42 -0.01221 -4.39656 43 -0.01184 -4.15230 44 -0.01143 -3.90804 45 -0.01098 -3.66379 46 -0.01049 -3.41955 47 -0.00995 -3.17531 48 -0.00935 -2.93107 49 -0.00869 -2.68683 50 -0.00797 -2.44258 51 -0.00718 -2.19833 52 -0.00634 -1.95407 53 -0.00543 -1.70981 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22129 66 -0.01535 1.46557 67 -0.02076 1.70984 68 -0.02654 1.95411 69 -0.03251 2.19838 70 -0.03853 2.44266 71 -0.04447 2.68693 72 -0.05023 2.93120 73 -0.05571 3.17547 74 -0.06082 3.41973 75 -0.06548 3.66397 76 -0.06964 3.90817 77 -0.07325 4.15231 78 -0.07630 4.39633 79 -0.07884 4.64020 80 -0.08093 4.88397 81 -0.08267 5.12780 82 -0.08414 5.37178 83 -0.08540 5.61583 84 -0.08648 5.85987 85 -0.08740 6.10385 86 -0.08822 6.34780 87 -0.08895 6.59177 88 -0.08963 6.83582 89 -0.09026 7.07995 90 -0.09087 7.32416 91 -0.09145 7.56841 92 -0.09202 7.81269 93 -0.09257 8.05698 94 -0.09310 8.30127 95 -0.09362 8.54557 96 -0.09413 8.78987 97 -0.09462 9.03418 98 -0.09510 9.27848 99 -0.09556 9.52278 100 -0.09601 9.76708 101 -0.09645 10.01139 102 -0.09687 10.25569 103 -0.09728 10.49999 104 -0.09768 10.74430 105 -0.09807 10.98860 106 -0.09845 11.23290 107 -0.09881 11.47721 108 -0.09916 11.72151 109 -0.09950 11.96582 110 -0.09983 12.21012 111 -0.10014 12.45442 112 -0.10045 12.69873 113 -0.10075 12.94303 114 -0.10103 13.18734 115 -0.10130 13.43164 116 -0.10157 13.67594 117 -0.10182 13.92025 118 -0.10207 14.16455 119 -0.10230 14.40886 120 -0.10252 14.65316 121 -0.10274 14.89746 122 -0.10295 15.14177 123 -0.10314 15.38607 124 -0.10333 15.63037 125 -0.10351 15.87468 126 -0.10369 16.11898 127 -0.10385 16.36328 128 -0.10400 16.60759 129 -0.10415 16.85189 130 -0.10429 17.09619 131 -0.10442 17.34050 132 -0.10455 17.58480 133 -0.10467 17.82910 134 -0.10478 18.07341 135 -0.10488 18.31771 136 -0.10498 18.56202 137 -0.10507 18.80632 138 -0.10515 19.05062 139 -0.10523 19.29493 140 -0.10529 19.53923 141 -0.10536 19.78354 142 -0.10541 20.02785 143 -0.10547 20.27215 144 -0.10551 20.51646 145 -0.10555 20.76077 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943063 -0.743915 -1.012273 2 6 0 0.943064 0.743916 -1.012273 3 6 0 1.967852 1.416341 -0.194910 4 6 0 2.872358 0.729148 0.528463 5 6 0 2.872357 -0.729148 0.528462 6 6 0 1.967851 -1.416341 -0.194910 7 1 0 1.958200 2.506452 -0.206991 8 1 0 3.628432 1.228944 1.132422 9 1 0 3.628432 -1.228945 1.132421 10 1 0 1.958199 -2.506451 -0.206991 11 6 0 0.057425 -1.470157 -1.714652 12 1 0 -0.717467 -1.039458 -2.333558 13 1 0 0.049434 -2.549970 -1.726064 14 6 0 0.057427 1.470158 -1.714654 15 1 0 -0.717465 1.039460 -2.333560 16 1 0 0.049438 2.549971 -1.726067 17 16 0 -2.121606 0.000005 0.890439 18 8 0 -3.134879 -0.000005 -0.084822 19 8 0 -2.007932 -0.000006 2.291101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 C 1.343547 2.485923 3.780373 4.218098 3.674847 12 H 2.142546 2.771927 4.220865 4.919957 4.601553 13 H 2.137734 3.486797 4.664374 4.878975 4.045637 14 C 2.485923 1.343547 2.441770 3.674847 4.218098 15 H 2.771927 2.142546 3.453519 4.601553 4.919957 16 H 3.486797 2.137734 2.703677 4.045637 4.878975 17 S 3.683195 3.683194 4.461800 5.059876 5.059877 18 O 4.247726 4.247729 5.296793 6.082325 6.082323 19 O 4.491553 4.491556 4.898280 5.239827 5.239825 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305449 2.457889 0.000000 10 H 1.090220 5.012903 4.305449 2.493136 0.000000 11 C 2.441770 4.658262 5.305004 4.573412 2.638160 12 H 3.453519 4.924932 6.003791 5.561992 3.719347 13 H 2.703677 5.614122 5.938043 4.767103 2.439848 14 C 3.780373 2.638160 4.573412 5.305004 4.658262 15 H 4.220865 3.719347 5.561992 6.003791 4.924932 16 H 4.664374 2.439848 4.767103 5.938043 5.614122 17 S 4.461802 4.912376 5.884877 5.884879 4.912380 18 O 5.296790 5.677737 6.981001 6.980999 5.677731 19 O 4.898276 5.315355 5.884000 5.883998 5.315348 11 12 13 14 15 11 C 0.000000 12 H 1.081205 0.000000 13 H 1.079903 1.799676 0.000000 14 C 2.940315 2.698458 4.020152 0.000000 15 H 2.698458 2.078918 3.720375 1.081205 0.000000 16 H 4.020152 3.720375 5.099941 1.079903 1.799676 17 S 3.700817 3.666911 4.249926 3.700817 3.666913 18 O 3.874080 3.461380 4.397254 3.874087 3.461387 19 O 4.740580 4.912558 5.183887 4.740587 4.912564 16 17 18 19 16 H 0.000000 17 S 4.249925 0.000000 18 O 4.397264 1.406363 0.000000 19 O 5.183898 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963877 0.5632222 0.5347261 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946355 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133031 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133031 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174329 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847566 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851642 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851642 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847566 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369079 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836006 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841572 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841572 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576386 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567730 Mulliken charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 H 0.152434 8 H 0.148358 9 H 0.148358 10 H 0.152434 11 C -0.369079 12 H 0.163994 13 H 0.158428 14 C -0.369079 15 H 0.163994 16 H 0.158428 17 S 1.143274 18 O -0.576386 19 O -0.567730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 11 C -0.046656 14 C -0.046657 17 S 1.143274 18 O -0.576386 19 O -0.567730 APT charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 H 0.152434 8 H 0.148358 9 H 0.148358 10 H 0.152434 11 C -0.369079 12 H 0.163994 13 H 0.158428 14 C -0.369079 15 H 0.163994 16 H 0.158428 17 S 1.143274 18 O -0.576386 19 O -0.567730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 11 C -0.046656 14 C -0.046657 17 S 1.143274 18 O -0.576386 19 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= 0.0000 Z= -0.6505 Tot= 2.5798 N-N= 3.206015322836D+02 E-N=-5.697957835896D+02 KE=-3.403485724676D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 51.868 0.000 77.915 This type of calculation cannot be archived. I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 10 minutes 46.8 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 14:29:20 2017.