Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039095/Gau-13313.inp" -scrdir="/home/scan-user-1/run/10039095/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13314. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.371271.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 -0.67981 -1.55412 0.05324 C 0.12165 -1.59862 1.18626 C -1.56 -0.3765 -0.17957 C -1.05178 0.91377 0.35982 C 0.20541 0.8219 1.13119 C 0.57221 -0.37563 1.72956 C -2.73066 -0.51399 -0.81668 C -1.6765 2.08656 0.17639 H -0.88488 -2.45356 -0.53022 H 0.51542 -2.53898 1.5589 H 1.30645 -0.38744 2.53773 H 0.62317 1.76254 1.49521 H -2.5978 2.19397 -0.37549 H -1.31503 3.02143 0.57664 H -3.08717 -1.45493 -1.21132 H -3.41741 0.30355 -0.98678 S 1.39771 0.37203 -0.78893 O 0.65231 -0.83878 -1.16808 O 2.75903 0.48638 -0.3673 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 -0.679812 -1.554117 0.053236 2 6 0 0.121645 -1.598624 1.186260 3 6 0 -1.560001 -0.376496 -0.179567 4 6 0 -1.051776 0.913774 0.359815 5 6 0 0.205412 0.821896 1.131189 6 6 0 0.572209 -0.375634 1.729558 7 6 0 -2.730659 -0.513994 -0.816680 8 6 0 -1.676499 2.086556 0.176388 9 1 0 -0.884882 -2.453559 -0.530219 10 1 0 0.515419 -2.538975 1.558903 11 1 0 1.306450 -0.387442 2.537731 12 1 0 0.623168 1.762538 1.495205 13 1 0 -2.597795 2.193972 -0.375486 14 1 0 -1.315026 3.021432 0.576640 15 1 0 -3.087165 -1.454929 -1.211325 16 1 0 -3.417413 0.303549 -0.986778 17 16 0 1.397713 0.372025 -0.788925 18 8 0 0.652309 -0.838777 -1.168080 19 8 0 2.759030 0.486383 -0.367303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388545 0.000000 3 C 1.488530 2.487371 0.000000 4 C 2.514525 2.893453 1.487959 0.000000 5 C 2.755185 2.422595 2.504178 1.477830 0.000000 6 C 2.401340 1.412050 2.862006 2.485175 1.388043 7 C 2.458573 3.650182 1.339873 2.498261 3.768197 8 C 3.776646 4.222998 2.491365 1.341396 2.460203 9 H 1.091544 2.165712 2.211998 3.486968 3.831139 10 H 2.159990 1.085440 3.464962 3.976857 3.402131 11 H 3.388079 2.167302 3.949730 3.463771 2.157115 12 H 3.844117 3.412387 3.485191 2.194299 1.091712 13 H 4.232096 4.921198 2.778976 2.137697 3.465636 14 H 4.648989 4.876533 3.489667 2.135073 2.730790 15 H 2.721085 4.008182 2.135362 3.496004 4.638143 16 H 3.467998 4.567854 2.136359 2.789610 4.228396 17 S 2.955566 3.068088 3.111217 2.759183 2.304518 18 O 1.943674 2.530195 2.466815 2.882673 2.871270 19 O 4.020712 3.703594 4.408382 3.903025 2.979767 6 7 8 9 10 6 C 0.000000 7 C 4.172698 0.000000 8 C 3.678506 2.976625 0.000000 9 H 3.398158 2.692743 4.662467 0.000000 10 H 2.170805 4.503439 5.302017 2.516460 0.000000 11 H 1.091967 5.250365 4.538126 4.299197 2.492575 12 H 2.151580 4.666430 2.670718 4.914472 4.303334 13 H 4.591624 2.746886 1.079300 4.955558 5.986213 14 H 4.053509 4.055194 1.079286 5.602293 5.935781 15 H 4.817125 1.080833 4.056827 2.512214 4.672037 16 H 4.874100 1.081176 2.750064 3.771446 5.479745 17 S 2.753762 4.222470 3.649962 3.641578 3.842481 18 O 2.935511 3.416641 3.973476 2.318910 3.216496 19 O 3.149934 5.598159 4.746585 4.684858 4.230467 11 12 13 14 15 11 H 0.000000 12 H 2.485186 0.000000 13 H 5.513045 3.749696 0.000000 14 H 4.726355 2.487001 1.799092 0.000000 15 H 5.873568 5.607492 3.775260 5.135670 0.000000 16 H 5.934182 4.961369 2.149221 3.775075 1.803255 17 S 3.413467 2.784007 4.410726 4.030270 4.861102 18 O 3.790071 3.723006 4.515412 4.670725 3.790142 19 O 3.363448 3.107960 5.622411 4.890341 6.217641 16 17 18 19 16 H 0.000000 17 S 4.819676 0.000000 18 O 4.230888 1.471539 0.000000 19 O 6.210123 1.429695 2.614492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588783 0.9423197 0.8590583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7683061278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644063437670E-02 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17072 -1.10937 -1.07005 -1.01845 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85088 -0.77494 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63637 -0.61214 -0.60351 -0.58618 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52117 -0.51495 -0.49412 Alpha occ. eigenvalues -- -0.47358 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01497 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13077 0.13464 0.14823 Alpha virt. eigenvalues -- 0.16323 0.16931 0.18461 0.19319 0.20271 Alpha virt. eigenvalues -- 0.20748 0.20903 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22190 0.22622 0.23367 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.353740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008111 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349682 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996891 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 4.327555 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.400756 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827413 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828580 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 0.838102 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838671 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841806 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839670 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810121 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624205 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628757 Mulliken charges: 1 1 C 0.122925 2 C -0.353740 3 C -0.008111 4 C 0.099429 5 C -0.349682 6 C 0.003109 7 C -0.327555 8 C -0.400756 9 H 0.145128 10 H 0.172587 11 H 0.146575 12 H 0.171420 13 H 0.161898 14 H 0.161329 15 H 0.158194 16 H 0.160330 17 S 1.189879 18 O -0.624205 19 O -0.628757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268054 2 C -0.181153 3 C -0.008111 4 C 0.099429 5 C -0.178262 6 C 0.149684 7 C -0.009030 8 C -0.077528 17 S 1.189879 18 O -0.624205 19 O -0.628757 APT charges: 1 1 C 0.122925 2 C -0.353740 3 C -0.008111 4 C 0.099429 5 C -0.349682 6 C 0.003109 7 C -0.327555 8 C -0.400756 9 H 0.145128 10 H 0.172587 11 H 0.146575 12 H 0.171420 13 H 0.161898 14 H 0.161329 15 H 0.158194 16 H 0.160330 17 S 1.189879 18 O -0.624205 19 O -0.628757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.268054 2 C -0.181153 3 C -0.008111 4 C 0.099429 5 C -0.178262 6 C 0.149684 7 C -0.009030 8 C -0.077528 17 S 1.189879 18 O -0.624205 19 O -0.628757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4745 Y= 0.3387 Z= 0.0830 Tot= 2.4989 N-N= 3.477683061278D+02 E-N=-6.237639243284D+02 KE=-3.449018341271D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.254 15.582 98.098 20.906 3.371 65.975 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019234 0.000005636 -0.000025153 2 6 -0.000002658 0.000009608 0.000014387 3 6 -0.000002260 -0.000004557 0.000002992 4 6 -0.000014374 0.000006199 -0.000002861 5 6 0.000016264 0.000023624 -0.000013621 6 6 -0.000001324 -0.000036687 0.000020389 7 6 -0.000001441 -0.000000272 0.000003945 8 6 -0.000000347 -0.000003427 0.000002023 9 1 0.000003390 0.000001690 -0.000000903 10 1 -0.000002246 -0.000000555 0.000000968 11 1 -0.000001847 0.000000335 0.000001782 12 1 -0.000005024 0.000007207 0.000011810 13 1 -0.000000137 -0.000000060 -0.000000392 14 1 0.000000013 0.000000284 0.000000333 15 1 -0.000000019 0.000000139 0.000000004 16 1 0.000000154 -0.000000115 0.000000009 17 16 0.000009089 0.000005142 -0.000035196 18 8 -0.000020368 -0.000013375 0.000009509 19 8 0.000003903 -0.000000817 0.000009974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036687 RMS 0.000010944 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 0.3033 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 -0.713208 -1.542308 0.051549 2 6 0 0.073191 -1.593077 1.206062 3 6 0 -1.611253 -0.372304 -0.163680 4 6 0 -1.103163 0.917455 0.376861 5 6 0 0.163781 0.823939 1.132233 6 6 0 0.520134 -0.377439 1.746804 7 6 0 -2.782850 -0.512484 -0.797568 8 6 0 -1.729069 2.089682 0.195293 9 1 0 -0.921984 -2.445829 -0.525167 10 1 0 0.450571 -2.538114 1.582997 11 1 0 1.244617 -0.381943 2.563888 12 1 0 0.577036 1.762872 1.505776 13 1 0 -2.652323 2.196751 -0.353118 14 1 0 -1.366509 3.024653 0.594215 15 1 0 -3.137246 -1.453055 -1.195013 16 1 0 -3.473397 0.303473 -0.961599 17 16 0 1.341186 0.376852 -0.765208 18 8 0 0.586302 -0.844750 -1.135877 19 8 0 2.706034 0.486963 -0.348498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397821 0.000000 3 C 1.490543 2.490750 0.000000 4 C 2.511639 2.893813 1.487890 0.000000 5 C 2.745199 2.419840 2.502226 1.477998 0.000000 6 C 2.398321 1.403544 2.862305 2.487687 1.395706 7 C 2.462713 3.652286 1.339442 2.499071 3.767332 8 C 3.774121 4.222856 2.490806 1.341209 2.462284 9 H 1.092034 2.171339 2.214785 3.486855 3.823251 10 H 2.165951 1.085168 3.463053 3.976155 3.404239 11 H 3.389893 2.163972 3.949141 3.461733 2.161480 12 H 3.834544 3.406771 3.483485 2.193683 1.091746 13 H 4.231369 4.921612 2.778445 2.137607 3.467177 14 H 4.645258 4.875503 3.489071 2.134684 2.733933 15 H 2.727241 4.011443 2.135492 3.496799 4.636546 16 H 3.471602 4.568801 2.135633 2.790423 4.228957 17 S 2.927593 3.061754 3.104829 2.751620 2.277378 18 O 1.893487 2.511565 2.449004 2.871939 2.847344 19 O 3.996148 3.697985 4.405844 3.901468 2.961279 6 7 8 9 10 6 C 0.000000 7 C 4.171543 0.000000 8 C 3.681412 2.977834 0.000000 9 H 3.394082 2.697193 4.662758 0.000000 10 H 2.167992 4.497253 5.300288 2.517296 0.000000 11 H 1.092027 5.247563 4.534533 4.300703 2.498346 12 H 2.154592 4.665991 2.672507 4.907643 4.303538 13 H 4.593540 2.748549 1.079174 4.957542 5.982929 14 H 4.057353 4.056404 1.079240 5.601499 5.934968 15 H 4.815357 1.080849 4.057943 2.518269 4.665525 16 H 4.873128 1.081455 2.751658 3.776088 5.472395 17 S 2.748324 4.218962 3.644560 3.625891 3.847634 18 O 2.921063 3.402358 3.967852 2.282838 3.205960 19 O 3.148912 5.597179 4.747058 4.668511 4.238971 11 12 13 14 15 11 H 0.000000 12 H 2.483042 0.000000 13 H 5.508605 3.751333 0.000000 14 H 4.722551 2.490060 1.798939 0.000000 15 H 5.871741 5.606455 3.776906 5.136800 0.000000 16 H 5.929461 4.962237 2.151491 3.776818 1.803571 17 S 3.415842 2.768095 4.407943 4.023741 4.856917 18 O 3.786269 3.711888 4.511333 4.666794 3.773373 19 O 3.372348 3.098211 5.624535 4.890214 6.214836 16 17 18 19 16 H 0.000000 17 S 4.819145 0.000000 18 O 4.222552 1.483090 0.000000 19 O 6.212482 1.431287 2.624250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5651117 0.9464299 0.8609715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1052937288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.098270 0.005088 0.033907 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603721243237E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.90D-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 0.003651742 0.002016356 -0.004370254 2 6 0.000992913 0.000643178 0.000846296 3 6 -0.000047967 0.000193089 -0.000283865 4 6 0.000031326 0.000195280 -0.000077629 5 6 0.001977302 0.000189197 -0.003550601 6 6 0.000073461 -0.001397232 0.000078831 7 6 -0.000006293 -0.000190362 0.000234293 8 6 -0.000090508 0.000051758 0.000180157 9 1 0.000142763 0.000025134 -0.000135788 10 1 -0.000274810 0.000021718 0.000088617 11 1 -0.000231554 0.000059478 0.000108909 12 1 0.000052420 -0.000036766 -0.000062550 13 1 -0.000034131 0.000001440 0.000058668 14 1 0.000006766 0.000009534 -0.000002652 15 1 0.000027412 -0.000006440 -0.000015900 16 1 -0.000044126 -0.000052649 0.000097934 17 16 -0.001908016 0.001759296 0.003088594 18 8 -0.004114347 -0.002989538 0.003432133 19 8 -0.000204355 -0.000492470 0.000284807 ------------------------------------------------------------------- Cartesian Forces: Max 0.004370254 RMS 0.001401361 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 = 0.000005738 at pt 43 Maximum DWI gradient std dev = 0.037553360 at pt 39 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.30316 # 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 -0.694670 -1.532655 0.031393 2 6 0 0.077174 -1.590063 1.208890 3 6 0 -1.611294 -0.371031 -0.164905 4 6 0 -1.103080 0.918244 0.376648 5 6 0 0.173691 0.823562 1.115437 6 6 0 0.520184 -0.382774 1.746752 7 6 0 -2.783165 -0.513411 -0.796618 8 6 0 -1.729621 2.090033 0.196043 9 1 0 -0.911073 -2.442235 -0.534330 10 1 0 0.436077 -2.540211 1.589802 11 1 0 1.233693 -0.378707 2.573235 12 1 0 0.580694 1.760420 1.501067 13 1 0 -2.654279 2.196911 -0.349795 14 1 0 -1.366048 3.025110 0.593706 15 1 0 -3.135830 -1.453612 -1.196505 16 1 0 -3.476654 0.301306 -0.955954 17 16 0 1.337337 0.379669 -0.759781 18 8 0 0.571641 -0.854977 -1.123009 19 8 0 2.705530 0.485216 -0.347354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409091 0.000000 3 C 1.492683 2.494850 0.000000 4 C 2.508566 2.894344 1.487881 0.000000 5 C 2.735134 2.417361 2.500500 1.478147 0.000000 6 C 2.395945 1.393952 2.863174 2.490946 1.404941 7 C 2.467037 3.655514 1.338886 2.499775 3.766491 8 C 3.771219 4.222970 2.490205 1.340993 2.464108 9 H 1.092799 2.177532 2.217356 3.487057 3.816265 10 H 2.173108 1.084752 3.460645 3.975129 3.407174 11 H 3.392808 2.160176 3.948598 3.459419 2.166617 12 H 3.825028 3.400682 3.481861 2.192869 1.091817 13 H 4.230252 4.922551 2.777828 2.137505 3.468488 14 H 4.641138 4.874543 3.488469 2.134281 2.736753 15 H 2.733723 4.015961 2.135507 3.497511 4.635033 16 H 3.475298 4.570943 2.134798 2.791110 4.229472 17 S 2.900343 3.056717 3.100299 2.745390 2.251123 18 O 1.842671 2.494514 2.432565 2.863211 2.826040 19 O 3.971978 3.692821 4.404704 3.900923 2.943543 6 7 8 9 10 6 C 0.000000 7 C 4.171080 0.000000 8 C 3.685253 2.978800 0.000000 9 H 3.390164 2.700720 4.663144 0.000000 10 H 2.164773 4.490706 5.298299 2.517211 0.000000 11 H 1.091873 5.244922 4.530667 4.302922 2.505082 12 H 2.158078 4.665320 2.673815 4.902094 4.303977 13 H 4.596465 2.749928 1.079053 4.959284 5.979353 14 H 4.062149 4.057383 1.079209 5.601012 5.934026 15 H 4.814135 1.080861 4.058822 2.522973 4.658618 16 H 4.873119 1.081701 2.752956 3.779813 5.464847 17 S 2.744406 4.216336 3.639392 3.615151 3.854673 18 O 2.908806 3.387909 3.963431 2.250416 3.196519 19 O 3.148717 5.596862 4.747765 4.656688 4.249258 11 12 13 14 15 11 H 0.000000 12 H 2.480285 0.000000 13 H 5.504020 3.752501 0.000000 14 H 4.718385 2.492499 1.798791 0.000000 15 H 5.870187 5.605306 3.778244 5.137698 0.000000 16 H 5.924944 4.962664 2.153381 3.778255 1.803819 17 S 3.419777 2.755071 4.404935 4.017285 4.853954 18 O 3.785151 3.704884 4.507598 4.664422 3.756209 19 O 3.382678 3.091559 5.626496 4.890236 6.213018 16 17 18 19 16 H 0.000000 17 S 4.818623 0.000000 18 O 4.213501 1.497523 0.000000 19 O 6.214790 1.432895 2.636520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703786 0.9499897 0.8625594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3888675144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000150 0.000001 0.000109 Rot= 1.000000 -0.000001 0.000040 0.000006 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) = 0.467436469711E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008500782 0.004542519 -0.009540092 2 6 0.001947101 0.001227682 0.001456595 3 6 -0.000099835 0.000513000 -0.000549381 4 6 0.000000611 0.000370269 -0.000111121 5 6 0.004563581 0.000004697 -0.007859568 6 6 0.000176328 -0.002534972 0.000176964 7 6 -0.000104358 -0.000404923 0.000459042 8 6 -0.000216271 0.000141991 0.000364761 9 1 0.000370756 0.000124919 -0.000308403 10 1 -0.000609327 -0.000017823 0.000234887 11 1 -0.000490751 0.000137671 0.000314264 12 1 0.000142726 -0.000108451 -0.000187834 13 1 -0.000080978 0.000003427 0.000125208 14 1 0.000020057 0.000023457 -0.000019682 15 1 0.000059821 -0.000015207 -0.000051031 16 1 -0.000115850 -0.000097531 0.000213283 17 16 -0.004498495 0.003903972 0.006862042 18 8 -0.009226222 -0.006740962 0.007714101 19 8 -0.000339677 -0.001073733 0.000705966 ------------------------------------------------------------------- Cartesian Forces: Max 0.009540092 RMS 0.003126937 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 = 0.000004630 at pt 69 Maximum DWI gradient std dev = 0.012283866 at pt 67 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.60631 # 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 -0.676304 -1.522906 0.011169 2 6 0 0.081226 -1.587233 1.211865 3 6 0 -1.611544 -0.369866 -0.165920 4 6 0 -1.103140 0.918959 0.376516 5 6 0 0.183497 0.823308 1.098696 6 6 0 0.520416 -0.388106 1.747008 7 6 0 -2.783489 -0.514260 -0.795713 8 6 0 -1.730112 2.090364 0.196769 9 1 0 -0.901778 -2.439065 -0.542095 10 1 0 0.420934 -2.542359 1.596622 11 1 0 1.222259 -0.375171 2.582933 12 1 0 0.584186 1.757960 1.496525 13 1 0 -2.656150 2.197040 -0.346644 14 1 0 -1.365518 3.025600 0.593091 15 1 0 -3.134455 -1.454109 -1.197933 16 1 0 -3.479742 0.299207 -0.950767 17 16 0 1.333699 0.382849 -0.754343 18 8 0 0.556848 -0.865929 -1.110808 19 8 0 2.705153 0.483535 -0.346143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421148 0.000000 3 C 1.495171 2.499149 0.000000 4 C 2.505668 2.895087 1.487879 0.000000 5 C 2.725196 2.415362 2.499018 1.478556 0.000000 6 C 2.394379 1.384620 2.864417 2.494515 1.414690 7 C 2.471569 3.658993 1.338261 2.500362 3.765750 8 C 3.768378 4.223278 2.489645 1.340743 2.465928 9 H 1.093749 2.183641 2.219654 3.487223 3.809605 10 H 2.181027 1.084299 3.457925 3.973938 3.410574 11 H 3.396441 2.156590 3.947995 3.456954 2.172174 12 H 3.815652 3.394748 3.480316 2.192125 1.091968 13 H 4.229163 4.923708 2.777205 2.137356 3.469833 14 H 4.637085 4.873826 3.487953 2.133936 2.739557 15 H 2.740285 4.020628 2.135390 3.498083 4.633566 16 H 3.479178 4.573415 2.133965 2.791776 4.230166 17 S 2.873677 3.052194 3.096333 2.739423 2.225021 18 O 1.791958 2.478166 2.416778 2.855436 2.806211 19 O 3.948130 3.687881 4.403936 3.900631 2.926047 6 7 8 9 10 6 C 0.000000 7 C 4.170987 0.000000 8 C 3.689299 2.979713 0.000000 9 H 3.386600 2.703708 4.663452 0.000000 10 H 2.161785 4.483835 5.296102 2.516813 0.000000 11 H 1.091568 5.242195 4.526492 4.305461 2.512296 12 H 2.161575 4.664608 2.675039 4.896843 4.304580 13 H 4.599667 2.751186 1.078992 4.960796 5.975503 14 H 4.067144 4.058328 1.079197 5.600560 5.933014 15 H 4.813224 1.080867 4.059638 2.526877 4.651302 16 H 4.873567 1.081914 2.754322 3.782994 5.457010 17 S 2.740905 4.213994 3.634165 3.606328 3.862255 18 O 2.897716 3.373545 3.959749 2.219409 3.187329 19 O 3.148669 5.596686 4.748497 4.646497 4.260050 11 12 13 14 15 11 H 0.000000 12 H 2.477431 0.000000 13 H 5.499159 3.753644 0.000000 14 H 4.713948 2.494885 1.798706 0.000000 15 H 5.868561 5.604086 3.779466 5.138550 0.000000 16 H 5.920358 4.963135 2.155236 3.779771 1.804004 17 S 3.424095 2.742099 4.401863 4.010671 4.851348 18 O 3.785147 3.699152 4.504341 4.662913 3.738885 19 O 3.393499 3.085138 5.628469 4.890257 6.211363 16 17 18 19 16 H 0.000000 17 S 4.818173 0.000000 18 O 4.204428 1.513278 0.000000 19 O 6.217111 1.434452 2.649714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5751980 0.9533424 0.8639855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6518172611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000179 -0.000001 0.000123 Rot= 1.000000 0.000006 0.000043 0.000011 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) = 0.221870021500E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.56D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013618014 0.007254714 -0.014933016 2 6 0.002889095 0.001755294 0.002080248 3 6 -0.000248485 0.000802117 -0.000717697 4 6 -0.000108591 0.000521031 -0.000126342 5 6 0.007320114 -0.000201209 -0.012385066 6 6 0.000342577 -0.003660619 0.000424379 7 6 -0.000231489 -0.000604534 0.000691630 8 6 -0.000325075 0.000227538 0.000565989 9 1 0.000534802 0.000201392 -0.000428785 10 1 -0.000999775 -0.000071291 0.000395270 11 1 -0.000788556 0.000236692 0.000563258 12 1 0.000225490 -0.000165918 -0.000292166 13 1 -0.000126615 0.000003846 0.000194397 14 1 0.000037303 0.000039038 -0.000041791 15 1 0.000091833 -0.000022570 -0.000084889 16 1 -0.000183586 -0.000146481 0.000319512 17 16 -0.007034522 0.006686182 0.010811825 18 8 -0.014633867 -0.011179367 0.011734011 19 8 -0.000378666 -0.001675853 0.001229232 ------------------------------------------------------------------- Cartesian Forces: Max 0.014933016 RMS 0.004948619 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 = 0.000002583 at pt 17 Maximum DWI gradient std dev = 0.006565135 at pt 12 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.90948 # 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 -0.657932 -1.513086 -0.008953 2 6 0 0.085117 -1.584693 1.214709 3 6 0 -1.611909 -0.368780 -0.166800 4 6 0 -1.103304 0.919614 0.376369 5 6 0 0.193400 0.823004 1.081962 6 6 0 0.520796 -0.393122 1.747553 7 6 0 -2.783832 -0.515075 -0.794786 8 6 0 -1.730547 2.090683 0.197536 9 1 0 -0.893645 -2.436065 -0.548790 10 1 0 0.404919 -2.544532 1.603467 11 1 0 1.210083 -0.371289 2.593107 12 1 0 0.587805 1.755494 1.491829 13 1 0 -2.658075 2.197094 -0.343417 14 1 0 -1.364880 3.026161 0.592328 15 1 0 -3.133027 -1.454569 -1.199348 16 1 0 -3.482809 0.297036 -0.945747 17 16 0 1.330135 0.386357 -0.748870 18 8 0 0.542068 -0.877470 -1.099175 19 8 0 2.704837 0.481831 -0.344844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433387 0.000000 3 C 1.498141 2.503379 0.000000 4 C 2.502971 2.895982 1.487841 0.000000 5 C 2.715176 2.413784 2.497778 1.479404 0.000000 6 C 2.393540 1.376074 2.865967 2.498223 1.424486 7 C 2.476492 3.662379 1.337600 2.500823 3.765176 8 C 3.765673 4.223703 2.489131 1.340454 2.467953 9 H 1.094931 2.189233 2.221596 3.487185 3.802966 10 H 2.189390 1.083834 3.454755 3.972507 3.414236 11 H 3.400573 2.153574 3.947244 3.454289 2.177967 12 H 3.806287 3.389150 3.478840 2.191527 1.092283 13 H 4.228224 4.924913 2.776574 2.137138 3.471417 14 H 4.633150 4.873379 3.487538 2.133682 2.742604 15 H 2.747101 4.025054 2.135157 3.498487 4.632152 16 H 3.483397 4.575868 2.133152 2.792426 4.231165 17 S 2.847416 3.048074 3.092679 2.733524 2.198812 18 O 1.741435 2.462322 2.401605 2.848507 2.787569 19 O 3.924377 3.683159 4.403355 3.900479 2.908520 6 7 8 9 10 6 C 0.000000 7 C 4.171202 0.000000 8 C 3.693289 2.980618 0.000000 9 H 3.383409 2.706201 4.663567 0.000000 10 H 2.159341 4.476432 5.293588 2.515997 0.000000 11 H 1.091126 5.239261 4.521877 4.308189 2.520052 12 H 2.164817 4.663907 2.676248 4.891624 4.305361 13 H 4.602889 2.752346 1.079009 4.962011 5.971206 14 H 4.072077 4.059293 1.079209 5.600011 5.931881 15 H 4.812621 1.080860 4.060425 2.530097 4.643366 16 H 4.874324 1.082072 2.755846 3.785655 5.448617 17 S 2.737654 4.211819 3.628800 3.598792 3.870352 18 O 2.887717 3.359405 3.956788 2.189388 3.178393 19 O 3.148603 5.596585 4.749233 4.637326 4.271348 11 12 13 14 15 11 H 0.000000 12 H 2.474520 0.000000 13 H 5.493852 3.754846 0.000000 14 H 4.709163 2.497333 1.798701 0.000000 15 H 5.866756 5.602814 3.780587 5.139396 0.000000 16 H 5.915520 4.963746 2.157130 3.781457 1.804101 17 S 3.428885 2.728795 4.398747 4.003809 4.848893 18 O 3.786214 3.694305 4.501669 4.662185 3.721479 19 O 3.404947 3.078540 5.630537 4.890246 6.209709 16 17 18 19 16 H 0.000000 17 S 4.817797 0.000000 18 O 4.195550 1.530040 0.000000 19 O 6.219501 1.436021 2.663510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796804 0.9565556 0.8652915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9016245532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 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) = -0.128294864220E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018030525 0.009600140 -0.019453461 2 6 0.003557337 0.002037910 0.002456202 3 6 -0.000373541 0.001018083 -0.000835573 4 6 -0.000207649 0.000623491 -0.000211616 5 6 0.009860748 -0.000447540 -0.016385884 6 6 0.000552324 -0.004369454 0.000760705 7 6 -0.000351751 -0.000791083 0.000944687 8 6 -0.000387249 0.000304801 0.000803184 9 1 0.000630212 0.000262684 -0.000494828 10 1 -0.001389603 -0.000113922 0.000530157 11 1 -0.001089997 0.000343596 0.000805153 12 1 0.000321412 -0.000215832 -0.000416148 13 1 -0.000173545 -0.000001250 0.000274574 14 1 0.000059333 0.000055848 -0.000069545 15 1 0.000126886 -0.000030565 -0.000115161 16 1 -0.000249803 -0.000198952 0.000419011 17 16 -0.009319293 0.009634131 0.014467240 18 8 -0.019159223 -0.015413611 0.014773569 19 8 -0.000437123 -0.002298473 0.001747734 ------------------------------------------------------------------- Cartesian Forces: Max 0.019453461 RMS 0.006536505 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 = 0.000006744 at pt 27 Maximum DWI gradient std dev = 0.005460282 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.21267 # 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 -0.639534 -1.503262 -0.028790 2 6 0 0.088714 -1.582485 1.217218 3 6 0 -1.612287 -0.367748 -0.167620 4 6 0 -1.103500 0.920222 0.376111 5 6 0 0.203592 0.822524 1.065090 6 6 0 0.521299 -0.397610 1.748314 7 6 0 -2.784199 -0.515904 -0.793779 8 6 0 -1.730924 2.091001 0.198403 9 1 0 -0.886404 -2.433077 -0.554653 10 1 0 0.387839 -2.546676 1.610291 11 1 0 1.196962 -0.366970 2.603806 12 1 0 0.591932 1.753008 1.486476 13 1 0 -2.660185 2.197036 -0.339831 14 1 0 -1.364086 3.026817 0.591383 15 1 0 -3.131453 -1.455033 -1.200794 16 1 0 -3.486006 0.294657 -0.940600 17 16 0 1.326509 0.390206 -0.743254 18 8 0 0.527486 -0.889507 -1.088099 19 8 0 2.704505 0.480005 -0.343453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445392 0.000000 3 C 1.501637 2.507343 0.000000 4 C 2.500497 2.896960 1.487741 0.000000 5 C 2.704943 2.412552 2.496745 1.480785 0.000000 6 C 2.393345 1.368620 2.867732 2.501918 1.434036 7 C 2.481868 3.665425 1.336938 2.501170 3.764794 8 C 3.763174 4.224165 2.488673 1.340136 2.470330 9 H 1.096372 2.194058 2.223125 3.486842 3.796128 10 H 2.197906 1.083348 3.450970 3.970726 3.417996 11 H 3.405061 2.151352 3.946224 3.451320 2.183879 12 H 3.796820 3.383969 3.477387 2.191103 1.092784 13 H 4.227527 4.926016 2.775944 2.136843 3.473371 14 H 4.629386 4.873189 3.487229 2.133540 2.746074 15 H 2.754193 4.028958 2.134831 3.498723 4.630769 16 H 3.488024 4.578042 2.132393 2.793098 4.232560 17 S 2.821525 3.044191 3.089072 2.727423 2.172084 18 O 1.691380 2.446881 2.387078 2.842384 2.769870 19 O 3.900636 3.678576 4.402760 3.900316 2.890653 6 7 8 9 10 6 C 0.000000 7 C 4.171636 0.000000 8 C 3.697015 2.981571 0.000000 9 H 3.380593 2.708202 4.663431 0.000000 10 H 2.157624 4.468267 5.290617 2.514673 0.000000 11 H 1.090563 5.235973 4.516647 4.311041 2.528412 12 H 2.167651 4.663237 2.677504 4.886204 4.306306 13 H 4.605907 2.753451 1.079104 4.962902 5.966257 14 H 4.076748 4.060329 1.079238 5.599288 5.930534 15 H 4.812273 1.080838 4.061231 2.532649 4.634576 16 H 4.875242 1.082173 2.757624 3.787799 5.439383 17 S 2.734397 4.209691 3.623164 3.592140 3.878859 18 O 2.878757 3.345663 3.954609 2.160151 3.169703 19 O 3.148346 5.596471 4.749941 4.628744 4.283089 11 12 13 14 15 11 H 0.000000 12 H 2.471598 0.000000 13 H 5.487870 3.756171 0.000000 14 H 4.703893 2.499957 1.798769 0.000000 15 H 5.864643 5.601477 3.781661 5.140279 0.000000 16 H 5.910225 4.964580 2.159155 3.783413 1.804114 17 S 3.434080 2.714504 4.395578 3.996533 4.846408 18 O 3.788325 3.689916 4.499767 4.662221 3.704099 19 O 3.417073 3.071180 5.632770 4.890154 6.207883 16 17 18 19 16 H 0.000000 17 S 4.817506 0.000000 18 O 4.187137 1.547586 0.000000 19 O 6.222006 1.437629 2.677587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839446 0.9597051 0.8665131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1450900262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 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) = -0.559484940675E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=1.36D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020916265 0.011095291 -0.022163650 2 6 0.003771207 0.002044192 0.002420754 3 6 -0.000388429 0.001144851 -0.000931334 4 6 -0.000221174 0.000672050 -0.000411608 5 6 0.011902054 -0.000786697 -0.019338580 6 6 0.000738986 -0.004449278 0.001056170 7 6 -0.000445766 -0.000969236 0.001217123 8 6 -0.000389076 0.000364390 0.001081506 9 1 0.000658210 0.000306479 -0.000509632 10 1 -0.001723807 -0.000132810 0.000616246 11 1 -0.001359226 0.000445436 0.000998305 12 1 0.000437405 -0.000251082 -0.000568317 13 1 -0.000221833 -0.000012915 0.000369937 14 1 0.000086052 0.000072242 -0.000100704 15 1 0.000164436 -0.000040096 -0.000139889 16 1 -0.000312180 -0.000253703 0.000512800 17 16 -0.011255328 0.012276334 0.017432180 18 8 -0.021771133 -0.018588093 0.016275409 19 8 -0.000586665 -0.002937354 0.002183284 ------------------------------------------------------------------- Cartesian Forces: Max 0.022163650 RMS 0.007618916 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 = 0.000009404 at pt 28 Maximum DWI gradient std dev = 0.004706901 at pt 25 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51586 # 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 -0.621232 -1.493548 -0.048136 2 6 0 0.091938 -1.580584 1.219282 3 6 0 -1.612589 -0.366750 -0.168443 4 6 0 -1.103637 0.920796 0.375652 5 6 0 0.214290 0.821765 1.047824 6 6 0 0.521885 -0.401470 1.749203 7 6 0 -2.784590 -0.516802 -0.792626 8 6 0 -1.731235 2.091324 0.199445 9 1 0 -0.879897 -2.430039 -0.559848 10 1 0 0.369440 -2.548711 1.617096 11 1 0 1.182618 -0.362094 2.615093 12 1 0 0.596942 1.750481 1.479965 13 1 0 -2.662612 2.196835 -0.335554 14 1 0 -1.363068 3.027586 0.590218 15 1 0 -3.129640 -1.455552 -1.202307 16 1 0 -3.489486 0.291933 -0.935025 17 16 0 1.322672 0.394450 -0.737360 18 8 0 0.513365 -0.901965 -1.077667 19 8 0 2.704067 0.477939 -0.341954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456892 0.000000 3 C 1.505635 2.510893 0.000000 4 C 2.498272 2.897932 1.487563 0.000000 5 C 2.694419 2.411565 2.495868 1.482752 0.000000 6 C 2.393695 1.362343 2.869590 2.505465 1.443209 7 C 2.487653 3.667945 1.336304 2.501432 3.764612 8 C 3.760945 4.224563 2.488282 1.339800 2.473175 9 H 1.098077 2.198031 2.224230 3.486160 3.788942 10 H 2.206309 1.082836 3.446381 3.968452 3.421732 11 H 3.409816 2.150020 3.944778 3.447878 2.189866 12 H 3.787184 3.379198 3.475908 2.190857 1.093473 13 H 4.227146 4.926861 2.775327 2.136467 3.475790 14 H 4.625848 4.873192 3.487025 2.133521 2.750111 15 H 2.761461 4.032157 2.134434 3.498810 4.629376 16 H 3.493049 4.579733 2.131725 2.793853 4.234426 17 S 2.796127 3.040380 3.085262 2.720811 2.144292 18 O 1.642320 2.431892 2.373357 2.837127 2.752889 19 O 3.876945 3.673988 4.401945 3.899961 2.872053 6 7 8 9 10 6 C 0.000000 7 C 4.172167 0.000000 8 C 3.700314 2.982631 0.000000 9 H 3.378136 2.709708 4.663049 0.000000 10 H 2.156695 4.459072 5.287012 2.512770 0.000000 11 H 1.089901 5.232134 4.510560 4.314002 2.537429 12 H 2.170027 4.662618 2.678864 4.880434 4.307391 13 H 4.608517 2.754563 1.079268 4.963501 5.960402 14 H 4.081020 4.061487 1.079277 5.598373 5.928841 15 H 4.812082 1.080809 4.062114 2.534506 4.624672 16 H 4.876165 1.082224 2.759760 3.789438 5.428986 17 S 2.730887 4.207498 3.617089 3.586162 3.887713 18 O 2.870846 3.332583 3.953356 2.131742 3.161366 19 O 3.147731 5.596247 4.750582 4.620456 4.295226 11 12 13 14 15 11 H 0.000000 12 H 2.468705 0.000000 13 H 5.480897 3.757663 0.000000 14 H 4.697932 2.502855 1.798894 0.000000 15 H 5.862061 5.600057 3.782764 5.141250 0.000000 16 H 5.904205 4.965725 2.161420 3.785739 1.804060 17 S 3.439609 2.698524 4.392326 3.988617 4.843734 18 O 3.791547 3.685639 4.498903 4.663069 3.686934 19 O 3.429954 3.062471 5.635237 4.889911 6.205702 16 17 18 19 16 H 0.000000 17 S 4.817306 0.000000 18 O 4.179540 1.565720 0.000000 19 O 6.224663 1.439295 2.691577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5880958 0.9628632 0.8676810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3874102899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 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) = -0.103504506768E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.06D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021692963 0.011414688 -0.022559007 2 6 0.003511378 0.001860039 0.002018272 3 6 -0.000262334 0.001183350 -0.001012415 4 6 -0.000088993 0.000672907 -0.000723907 5 6 0.013265207 -0.001206490 -0.021018827 6 6 0.000833810 -0.003944360 0.001193162 7 6 -0.000502985 -0.001143152 0.001499757 8 6 -0.000329014 0.000395726 0.001395505 9 1 0.000620685 0.000323460 -0.000476777 10 1 -0.001961175 -0.000120385 0.000647090 11 1 -0.001569285 0.000531912 0.001112745 12 1 0.000566521 -0.000267905 -0.000739156 13 1 -0.000269218 -0.000029661 0.000480348 14 1 0.000116618 0.000085657 -0.000130879 15 1 0.000200798 -0.000051781 -0.000155830 16 1 -0.000365813 -0.000307217 0.000598300 17 16 -0.012755608 0.014338068 0.019462918 18 8 -0.021843619 -0.020151037 0.015911648 19 8 -0.000859937 -0.003583819 0.002497054 ------------------------------------------------------------------- Cartesian Forces: Max 0.022559007 RMS 0.008046198 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 = 0.000010604 at pt 19 Maximum DWI gradient std dev = 0.004270076 at pt 25 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.81903 # 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 -0.603323 -1.484147 -0.066711 2 6 0 0.094726 -1.578910 1.220869 3 6 0 -1.612728 -0.365764 -0.169324 4 6 0 -1.103594 0.921353 0.374887 5 6 0 0.225771 0.820635 1.029779 6 6 0 0.522498 -0.404662 1.750113 7 6 0 -2.785010 -0.517840 -0.791238 8 6 0 -1.731466 2.091652 0.200763 9 1 0 -0.874117 -2.427003 -0.564435 10 1 0 0.349371 -2.550528 1.623972 11 1 0 1.166644 -0.356479 2.627055 12 1 0 0.603246 1.747883 1.471749 13 1 0 -2.665519 2.196449 -0.330142 14 1 0 -1.361723 3.028481 0.588789 15 1 0 -3.127494 -1.456191 -1.203904 16 1 0 -3.493413 0.288700 -0.928688 17 16 0 1.318457 0.399221 -0.731019 18 8 0 0.500117 -0.914783 -1.068118 19 8 0 2.703420 0.475472 -0.340303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467690 0.000000 3 C 1.510036 2.513913 0.000000 4 C 2.496339 2.898788 1.487298 0.000000 5 C 2.683600 2.410707 2.495090 1.485341 0.000000 6 C 2.394496 1.357184 2.871401 2.508733 1.451992 7 C 2.493682 3.669785 1.335721 2.501657 3.764628 8 C 3.759068 4.224763 2.487963 1.339456 2.476596 9 H 1.100017 2.201188 2.224942 3.485179 3.781327 10 H 2.214317 1.082302 3.440776 3.965511 3.425359 11 H 3.414790 2.149583 3.942681 3.443704 2.195935 12 H 3.777392 3.374772 3.474358 2.190790 1.094355 13 H 4.227155 4.927264 2.774738 2.136012 3.478765 14 H 4.622625 4.873276 3.486924 2.133629 2.754848 15 H 2.768651 4.034512 2.133987 3.498781 4.627922 16 H 3.498373 4.580753 2.131181 2.794779 4.236847 17 S 2.771574 3.036509 3.080999 2.713297 2.114701 18 O 1.595171 2.417616 2.360798 2.832939 2.736442 19 O 3.853506 3.669200 4.400687 3.899186 2.852193 6 7 8 9 10 6 C 0.000000 7 C 4.172636 0.000000 8 C 3.703029 2.983869 0.000000 9 H 3.376024 2.710693 4.662491 0.000000 10 H 2.156531 4.448529 5.282542 2.510240 0.000000 11 H 1.089161 5.227460 4.503252 4.317104 2.547148 12 H 2.171971 4.662069 2.680384 4.874251 4.308592 13 H 4.610499 2.755767 1.079490 4.963903 5.953312 14 H 4.084780 4.062833 1.079315 5.597320 5.926617 15 H 4.811900 1.080783 4.063149 2.535568 4.613355 16 H 4.876912 1.082236 2.762381 3.790572 5.417036 17 S 2.726865 4.205125 3.610342 3.580877 3.896939 18 O 2.864115 3.320585 3.953312 2.104525 3.153686 19 O 3.146568 5.595791 4.751105 4.612306 4.307737 11 12 13 14 15 11 H 0.000000 12 H 2.465865 0.000000 13 H 5.472470 3.759368 0.000000 14 H 4.690961 2.506122 1.799054 0.000000 15 H 5.858774 5.598538 3.784001 5.142371 0.000000 16 H 5.897092 4.967285 2.164063 3.788566 1.803964 17 S 3.445401 2.680037 4.388941 3.979731 4.840729 18 O 3.796086 3.681216 4.499514 4.664881 3.670302 19 O 3.443695 3.051768 5.638029 4.889422 6.202958 16 17 18 19 16 H 0.000000 17 S 4.817196 0.000000 18 O 4.173259 1.584274 0.000000 19 O 6.227504 1.441039 2.705008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922164 0.9661000 0.8688188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6314190199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 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) = -0.151288150295E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020082455 0.010410993 -0.020561354 2 6 0.002851936 0.001599845 0.001426679 3 6 -0.000014039 0.001142356 -0.001072562 4 6 0.000220986 0.000638009 -0.001123531 5 6 0.013839710 -0.001636538 -0.021385457 6 6 0.000789312 -0.003033940 0.001100681 7 6 -0.000520312 -0.001310598 0.001779916 8 6 -0.000210005 0.000387908 0.001735876 9 1 0.000520634 0.000302165 -0.000400522 10 1 -0.002071814 -0.000073981 0.000630105 11 1 -0.001698876 0.000595194 0.001129232 12 1 0.000692496 -0.000264336 -0.000905065 13 1 -0.000311581 -0.000048910 0.000602019 14 1 0.000149868 0.000093194 -0.000154722 15 1 0.000230129 -0.000065847 -0.000157823 16 1 -0.000403820 -0.000354399 0.000668042 17 16 -0.013712637 0.015717495 0.020396421 18 8 -0.019182938 -0.019873646 0.013607365 19 8 -0.001251506 -0.004224961 0.002684700 ------------------------------------------------------------------- Cartesian Forces: Max 0.021385457 RMS 0.007791786 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= -0.0014067254 Current lowest Hessian eigenvalue = 0.0001625553 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010722 at pt 19 Maximum DWI gradient std dev = 0.004579223 at pt 36 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 2.12213 # 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 -0.586385 -1.475434 -0.084060 2 6 0 0.096972 -1.577355 1.222007 3 6 0 -1.612610 -0.364773 -0.170323 4 6 0 -1.103182 0.921916 0.373655 5 6 0 0.238381 0.819040 1.010445 6 6 0 0.523052 -0.407142 1.750902 7 6 0 -2.785467 -0.519113 -0.789480 8 6 0 -1.731578 2.091977 0.202517 9 1 0 -0.869234 -2.424156 -0.568349 10 1 0 0.327198 -2.551953 1.631130 11 1 0 1.148493 -0.349846 2.639762 12 1 0 0.611358 1.745191 1.461165 13 1 0 -2.669131 2.195822 -0.322925 14 1 0 -1.359879 3.029511 0.587048 15 1 0 -3.124913 -1.457052 -1.205549 16 1 0 -3.497977 0.284741 -0.921188 17 16 0 1.313658 0.404757 -0.724021 18 8 0 0.488429 -0.927893 -1.059930 19 8 0 2.702417 0.472357 -0.338417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477558 0.000000 3 C 1.514645 2.516270 0.000000 4 C 2.494768 2.899384 1.486942 0.000000 5 C 2.672601 2.409869 2.494353 1.488583 0.000000 6 C 2.395660 1.353023 2.872970 2.511542 1.460424 7 C 2.499625 3.670751 1.335203 2.501904 3.764842 8 C 3.757661 4.224566 2.487726 1.339109 2.480696 9 H 1.102095 2.203634 2.225330 3.484007 3.773292 10 H 2.221577 1.081770 3.433925 3.961691 3.428809 11 H 3.419935 2.150000 3.939605 3.438409 2.202106 12 H 3.767590 3.370624 3.472713 2.190916 1.095452 13 H 4.227648 4.926968 2.774197 2.135476 3.482389 14 H 4.619871 4.873274 3.486925 2.133867 2.760413 15 H 2.775284 4.035845 2.133501 3.498681 4.626335 16 H 3.503765 4.580868 2.130792 2.796007 4.239936 17 S 2.748605 3.032510 3.076005 2.704342 2.082360 18 O 1.551563 2.404637 2.350079 2.830227 2.720432 19 O 3.830771 3.663958 4.398694 3.897658 2.830387 6 7 8 9 10 6 C 0.000000 7 C 4.172814 0.000000 8 C 3.704922 2.985386 0.000000 9 H 3.374276 2.711095 4.661902 0.000000 10 H 2.157062 4.436267 5.276891 2.507088 0.000000 11 H 1.088361 5.221531 4.494159 4.320412 2.557565 12 H 2.173542 4.661641 2.682127 4.867704 4.309882 13 H 4.611531 2.757187 1.079759 4.964279 5.944551 14 H 4.087856 4.064463 1.079349 5.596263 5.923603 15 H 4.811503 1.080772 4.064436 2.535626 4.600285 16 H 4.877237 1.082220 2.765679 3.791162 5.403066 17 S 2.722036 4.202457 3.602589 3.576591 3.906657 18 O 2.858873 3.310383 3.954974 2.079352 3.147280 19 O 3.144584 5.594939 4.751430 4.604276 4.320560 11 12 13 14 15 11 H 0.000000 12 H 2.463084 0.000000 13 H 5.461885 3.761337 0.000000 14 H 4.682479 2.509848 1.799230 0.000000 15 H 5.854427 5.596914 3.785532 5.143734 0.000000 16 H 5.888357 4.969423 2.167288 3.792097 1.803852 17 S 3.451338 2.658012 4.385363 3.969388 4.837263 18 O 3.802307 3.676467 4.502328 4.667957 3.654785 19 O 3.458359 3.038278 5.641286 4.888535 6.199380 16 17 18 19 16 H 0.000000 17 S 4.817169 0.000000 18 O 4.169073 1.603058 0.000000 19 O 6.230547 1.442883 2.717172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963538 0.9694871 0.8699428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8765372447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000331 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 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) = -0.195297329381E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-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 0.016239572 0.008169365 -0.016519034 2 6 0.001887134 0.001346350 0.000859834 3 6 0.000309638 0.001027035 -0.001102448 4 6 0.000705298 0.000579397 -0.001578537 5 6 0.013526433 -0.001967837 -0.020430063 6 6 0.000585474 -0.001917581 0.000758969 7 6 -0.000501993 -0.001459010 0.002041951 8 6 -0.000035845 0.000331326 0.002090792 9 1 0.000368107 0.000237056 -0.000288800 10 1 -0.002031668 0.000004793 0.000580877 11 1 -0.001725890 0.000628118 0.001034552 12 1 0.000790739 -0.000238903 -0.001030378 13 1 -0.000342473 -0.000067625 0.000727529 14 1 0.000183936 0.000091820 -0.000165907 15 1 0.000244541 -0.000082224 -0.000138313 16 1 -0.000417571 -0.000388478 0.000709359 17 16 -0.013977258 0.016382185 0.020050705 18 8 -0.014087342 -0.017835309 0.009637081 19 8 -0.001720831 -0.004840480 0.002761830 ------------------------------------------------------------------- Cartesian Forces: Max 0.020430063 RMS 0.006954457 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 = 0.000009797 at pt 29 Maximum DWI gradient std dev = 0.005453457 at pt 36 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 = 0.30293 NET REACTION COORDINATE UP TO THIS POINT = 2.42506 # 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 -0.571412 -1.468061 -0.099418 2 6 0 0.098425 -1.575790 1.222797 3 6 0 -1.612098 -0.363777 -0.171518 4 6 0 -1.102102 0.922507 0.371691 5 6 0 0.252424 0.816910 0.989362 6 6 0 0.523398 -0.408793 1.751335 7 6 0 -2.785973 -0.520758 -0.787136 8 6 0 -1.731491 2.092268 0.204978 9 1 0 -0.865635 -2.421864 -0.571369 10 1 0 0.302631 -2.552668 1.638947 11 1 0 1.127662 -0.341829 2.653052 12 1 0 0.621851 1.742434 1.447517 13 1 0 -2.673754 2.194872 -0.312865 14 1 0 -1.357254 3.030665 0.584992 15 1 0 -3.121828 -1.458303 -1.207047 16 1 0 -3.503363 0.279779 -0.912074 17 16 0 1.308045 0.411413 -0.716193 18 8 0 0.479463 -0.941132 -1.053909 19 8 0 2.700849 0.468194 -0.336161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486115 0.000000 3 C 1.519102 2.517732 0.000000 4 C 2.493671 2.899506 1.486506 0.000000 5 C 2.661811 2.408987 2.493613 1.492450 0.000000 6 C 2.397070 1.349754 2.873975 2.513569 1.468461 7 C 2.504919 3.670514 1.334770 2.502262 3.765256 8 C 3.756911 4.223647 2.487601 1.338754 2.485501 9 H 1.104104 2.205512 2.225491 3.482829 3.765049 10 H 2.227607 1.081283 3.425670 3.956773 3.431987 11 H 3.425104 2.151190 3.935093 3.431472 2.208298 12 H 3.758212 3.366761 3.471012 2.191277 1.096803 13 H 4.228768 4.925558 2.773766 2.134858 3.486702 14 H 4.617846 4.872907 3.487046 2.134228 2.766820 15 H 2.780569 4.035836 2.132978 3.498566 4.624541 16 H 3.508803 4.579704 2.130604 2.797715 4.243808 17 S 2.728588 3.028504 3.069987 2.693235 2.046383 18 O 1.514281 2.394028 2.342345 2.829635 2.705035 19 O 3.809569 3.657982 4.395542 3.894854 2.805958 6 7 8 9 10 6 C 0.000000 7 C 4.172327 0.000000 8 C 3.705544 2.987328 0.000000 9 H 3.372954 2.710804 4.661524 0.000000 10 H 2.158140 4.421992 5.269663 2.503488 0.000000 11 H 1.087525 5.213774 4.482482 4.323964 2.568442 12 H 2.174805 4.661435 2.684121 4.861058 4.311200 13 H 4.611050 2.759017 1.080069 4.964914 5.933597 14 H 4.089876 4.066520 1.079376 5.595439 5.919429 15 H 4.810527 1.080793 4.066129 2.534353 4.585219 16 H 4.876750 1.082182 2.769920 3.791117 5.386656 17 S 2.716082 4.199400 3.593411 3.573978 3.917055 18 O 2.855645 3.303173 3.959119 2.057839 3.143214 19 O 3.141343 5.593444 4.751429 4.596473 4.333372 11 12 13 14 15 11 H 0.000000 12 H 2.460347 0.000000 13 H 5.448144 3.763597 0.000000 14 H 4.671765 2.514030 1.799409 0.000000 15 H 5.848508 5.595226 3.787614 5.145480 0.000000 16 H 5.877322 4.972366 2.171378 3.796626 1.803748 17 S 3.457126 2.631371 4.381566 3.956941 4.833276 18 O 3.810627 3.671366 4.508486 4.672761 3.641458 19 O 3.473679 3.021163 5.645203 4.887021 6.194627 16 17 18 19 16 H 0.000000 17 S 4.817193 0.000000 18 O 4.168171 1.621720 0.000000 19 O 6.233733 1.444836 2.726887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6004818 0.9730858 0.8710613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1166661334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000380 -0.000001 0.000224 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232601817068E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011044006 0.005166732 -0.011380543 2 6 0.000717372 0.001140866 0.000496568 3 6 0.000654015 0.000830993 -0.001104670 4 6 0.001299516 0.000505715 -0.002042359 5 6 0.012210755 -0.002055547 -0.018107118 6 6 0.000233062 -0.000782150 0.000209701 7 6 -0.000457766 -0.001563879 0.002264639 8 6 0.000182825 0.000223646 0.002437663 9 1 0.000193819 0.000139742 -0.000161523 10 1 -0.001826733 0.000106397 0.000517505 11 1 -0.001624281 0.000621958 0.000824910 12 1 0.000825832 -0.000189919 -0.001065061 13 1 -0.000351425 -0.000081732 0.000842082 14 1 0.000214747 0.000078551 -0.000155899 15 1 0.000233960 -0.000100290 -0.000087853 16 1 -0.000397242 -0.000400504 0.000706117 17 16 -0.013356432 0.016261139 0.018171551 18 8 -0.007609388 -0.014508862 0.004885031 19 8 -0.002186641 -0.005392855 0.002749260 ------------------------------------------------------------------- Cartesian Forces: Max 0.018171551 RMS 0.005776840 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 = 0.000007789 at pt 33 Maximum DWI gradient std dev = 0.006721176 at pt 36 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 = 0.30255 NET REACTION COORDINATE UP TO THIS POINT = 2.72761 # 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 -0.559643 -1.462890 -0.111837 2 6 0 0.098572 -1.574072 1.223439 3 6 0 -1.610984 -0.362848 -0.173030 4 6 0 -1.099942 0.923140 0.368616 5 6 0 0.267675 0.814361 0.966804 6 6 0 0.523273 -0.409378 1.751053 7 6 0 -2.786541 -0.522938 -0.783912 8 6 0 -1.731063 2.092465 0.208537 9 1 0 -0.863724 -2.420625 -0.573234 10 1 0 0.276179 -2.552148 1.647882 11 1 0 1.104409 -0.332197 2.666055 12 1 0 0.634847 1.739821 1.430750 13 1 0 -2.679647 2.193549 -0.298660 14 1 0 -1.353482 3.031844 0.582843 15 1 0 -3.118378 -1.460199 -1.207811 16 1 0 -3.509571 0.273615 -0.901065 17 16 0 1.301521 0.419534 -0.707704 18 8 0 0.474765 -0.954125 -1.050969 19 8 0 2.698451 0.462418 -0.333359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492839 0.000000 3 C 1.522878 2.517890 0.000000 4 C 2.493170 2.898831 1.486037 0.000000 5 C 2.652130 2.408125 2.492870 1.496676 0.000000 6 C 2.398531 1.347316 2.873902 2.514272 1.475776 7 C 2.508839 3.668544 1.334444 2.502814 3.765848 8 C 3.757049 4.221502 2.487684 1.338380 2.490677 9 H 1.105717 2.206966 2.225536 3.481903 3.757249 10 H 2.231971 1.080893 3.416159 3.950679 3.434724 11 H 3.429900 2.152929 3.928702 3.422464 2.214085 12 H 3.750165 3.363399 3.469450 2.191938 1.098425 13 H 4.230706 4.922424 2.773624 2.134166 3.491456 14 H 4.616860 4.871682 3.487346 2.134669 2.773591 15 H 2.783576 4.033945 2.132414 3.498501 4.622546 16 H 3.512892 4.576697 2.130670 2.800051 4.248403 17 S 2.713394 3.025040 3.062790 2.679386 2.007163 18 O 1.486879 2.387212 2.338960 2.831792 2.691066 19 O 3.790918 3.651066 4.390672 3.890093 2.779022 6 7 8 9 10 6 C 0.000000 7 C 4.170589 0.000000 8 C 3.704134 2.989869 0.000000 9 H 3.372119 2.709766 4.661698 0.000000 10 H 2.159436 4.405857 5.260529 2.500007 0.000000 11 H 1.086694 5.203666 4.467469 4.327594 2.578919 12 H 2.175798 4.661620 2.686204 4.854995 4.312400 13 H 4.608172 2.761557 1.080407 4.966244 5.920100 14 H 4.090102 4.069171 1.079401 5.595159 5.913635 15 H 4.808402 1.080863 4.068428 2.531516 4.568409 16 H 4.874838 1.082125 2.775342 3.790371 5.367865 17 S 2.708921 4.195988 3.582563 3.573915 3.928233 18 O 2.854895 3.300509 3.966578 2.042157 3.142756 19 O 3.136271 5.590981 4.750926 4.588962 4.345150 11 12 13 14 15 11 H 0.000000 12 H 2.457585 0.000000 13 H 5.430286 3.765979 0.000000 14 H 4.658087 2.518278 1.799583 0.000000 15 H 5.840475 5.593642 3.790636 5.147791 0.000000 16 H 5.863460 4.976276 2.176652 3.802438 1.803673 17 S 3.462110 2.600115 4.377687 3.941918 4.828976 18 O 3.820930 3.666319 4.519307 4.679720 3.631995 19 O 3.488390 3.000383 5.649952 4.884623 6.188427 16 17 18 19 16 H 0.000000 17 S 4.817187 0.000000 18 O 4.171900 1.639602 0.000000 19 O 6.236784 1.446854 2.732460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044226 0.9768975 0.8721775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3393966783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000424 -0.000005 0.000280 Rot= 1.000000 0.000075 0.000017 0.000037 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) = -0.262172377040E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.11D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.57D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006239429 0.002365846 -0.006751705 2 6 -0.000489226 0.001006740 0.000397647 3 6 0.000968470 0.000554273 -0.001114360 4 6 0.001820178 0.000421537 -0.002419522 5 6 0.009866915 -0.001744751 -0.014464240 6 6 -0.000212310 0.000176936 -0.000401937 7 6 -0.000395569 -0.001596836 0.002420269 8 6 0.000405498 0.000086763 0.002723541 9 1 0.000059168 0.000044814 -0.000060178 10 1 -0.001483026 0.000203239 0.000452063 11 1 -0.001378451 0.000567033 0.000532947 12 1 0.000756085 -0.000118973 -0.000955167 13 1 -0.000323497 -0.000084487 0.000916036 14 1 0.000232975 0.000052078 -0.000113701 15 1 0.000189588 -0.000118646 -0.000001309 16 1 -0.000337487 -0.000381256 0.000648903 17 16 -0.011699380 0.015206732 0.014578116 18 8 -0.001697128 -0.010825979 0.000958164 19 8 -0.002522232 -0.005815065 0.002654434 ------------------------------------------------------------------- Cartesian Forces: Max 0.015206732 RMS 0.004562309 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 = 0.000005150 at pt 33 Maximum DWI gradient std dev = 0.007483269 at pt 36 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 = 0.30209 NET REACTION COORDINATE UP TO THIS POINT = 3.02971 # 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 -0.551319 -1.460291 -0.121226 2 6 0 0.096741 -1.572026 1.224208 3 6 0 -1.608994 -0.362150 -0.175093 4 6 0 -1.096439 0.923793 0.364095 5 6 0 0.282828 0.811976 0.944529 6 6 0 0.522306 -0.408656 1.749725 7 6 0 -2.787169 -0.525805 -0.779470 8 6 0 -1.730156 2.092509 0.213625 9 1 0 -0.863129 -2.420701 -0.574213 10 1 0 0.249345 -2.549846 1.658169 11 1 0 1.080477 -0.321280 2.677107 12 1 0 0.649064 1.737860 1.412636 13 1 0 -2.686704 2.192028 -0.279425 14 1 0 -1.348341 3.032785 0.581417 15 1 0 -3.115139 -1.463074 -1.206649 16 1 0 -3.516208 0.266336 -0.888267 17 16 0 1.294370 0.429171 -0.699465 18 8 0 0.475242 -0.966502 -1.051114 19 8 0 2.695023 0.454372 -0.329863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497550 0.000000 3 C 1.525612 2.516222 0.000000 4 C 2.493300 2.896995 1.485626 0.000000 5 C 2.644774 2.407554 2.492211 1.500594 0.000000 6 C 2.399805 1.345624 2.872199 2.513111 1.481767 7 C 2.511091 3.664183 1.334223 2.503526 3.766525 8 C 3.758214 4.217540 2.488199 1.337960 2.495213 9 H 1.106712 2.208148 2.225588 3.481450 3.750999 10 H 2.234824 1.080621 3.405919 3.943593 3.436896 11 H 3.433769 2.154767 3.920456 3.411626 2.218635 12 H 3.744572 3.360939 3.468393 2.192926 1.100233 13 H 4.233713 4.916968 2.774197 2.133420 3.495815 14 H 4.616999 4.868853 3.487955 2.135072 2.779308 15 H 2.784120 4.029529 2.131810 3.498502 4.620562 16 H 3.515702 4.571162 2.130980 2.802845 4.253180 17 S 2.703884 3.023181 3.054615 2.663039 1.967860 18 O 1.470492 2.384746 2.340234 2.836585 2.680037 19 O 3.774678 3.643143 4.383517 3.882926 2.751479 6 7 8 9 10 6 C 0.000000 7 C 4.166914 0.000000 8 C 3.699867 2.993173 0.000000 9 H 3.371712 2.708264 4.662777 0.000000 10 H 2.160459 4.388535 5.249437 2.497560 0.000000 11 H 1.085922 5.191189 4.449133 4.330850 2.587571 12 H 2.176517 4.662317 2.687767 4.850559 4.313291 13 H 4.602038 2.765276 1.080734 4.968862 5.904237 14 H 4.087515 4.072566 1.079431 5.595661 5.905740 15 H 4.804472 1.080981 4.071551 2.527563 4.550605 16 H 4.870750 1.082045 2.781916 3.789146 5.347392 17 S 2.701217 4.192533 3.570460 3.576626 3.940185 18 O 2.856240 3.303230 3.977549 2.033068 3.146144 19 O 3.128930 5.587246 4.749850 4.581069 4.354186 11 12 13 14 15 11 H 0.000000 12 H 2.454600 0.000000 13 H 5.408276 3.767849 0.000000 14 H 4.641210 2.521385 1.799760 0.000000 15 H 5.830133 5.592482 3.795137 5.150873 0.000000 16 H 5.846939 4.980866 2.183359 3.809574 1.803630 17 S 3.465569 2.567111 4.374133 3.924715 4.825100 18 O 3.831743 3.662493 4.535385 4.688807 3.627894 19 O 3.500037 2.978186 5.655526 4.881336 6.180884 16 17 18 19 16 H 0.000000 17 S 4.817034 0.000000 18 O 4.180680 1.656058 0.000000 19 O 6.239115 1.448817 2.732492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6078523 0.9808355 0.8733148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5354474361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000443 -0.000006 0.000364 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284624672303E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003317232 0.000637941 -0.003880489 2 6 -0.001452339 0.000955502 0.000429724 3 6 0.001208382 0.000256468 -0.001191475 4 6 0.001977946 0.000335539 -0.002548503 5 6 0.006821027 -0.001015477 -0.009985689 6 6 -0.000646854 0.000792075 -0.000820914 7 6 -0.000317339 -0.001552829 0.002481437 8 6 0.000536324 -0.000020205 0.002860143 9 1 0.000018396 -0.000013090 -0.000026424 10 1 -0.001095095 0.000257488 0.000377718 11 1 -0.001024777 0.000461291 0.000251752 12 1 0.000569316 -0.000039596 -0.000697693 13 1 -0.000249408 -0.000066908 0.000905901 14 1 0.000223932 0.000016695 -0.000031204 15 1 0.000115449 -0.000135162 0.000108237 16 1 -0.000249877 -0.000330664 0.000553684 17 16 -0.009117587 0.013141255 0.009634993 18 8 0.001970596 -0.007659720 -0.000866122 19 8 -0.002605324 -0.006020601 0.002444924 ------------------------------------------------------------------- Cartesian Forces: Max 0.013141255 RMS 0.003441881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003176 at pt 33 Maximum DWI gradient std dev = 0.007839056 at pt 36 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 = 0.30200 NET REACTION COORDINATE UP TO THIS POINT = 3.33171 # 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 -0.544871 -1.459591 -0.128973 2 6 0 0.092433 -1.569365 1.225243 3 6 0 -1.605777 -0.361822 -0.178210 4 6 0 -1.091872 0.924447 0.358082 5 6 0 0.295909 0.810774 0.925132 6 6 0 0.520069 -0.406539 1.747411 7 6 0 -2.787858 -0.529574 -0.773386 8 6 0 -1.728832 2.092459 0.220674 9 1 0 -0.862160 -2.421779 -0.575555 10 1 0 0.223133 -2.545529 1.669516 11 1 0 1.058115 -0.310035 2.684977 12 1 0 0.661824 1.737230 1.396497 13 1 0 -2.694316 2.190972 -0.255420 14 1 0 -1.342096 3.033081 0.582524 15 1 0 -3.113044 -1.467375 -1.201876 16 1 0 -3.522753 0.258147 -0.873638 17 16 0 1.287207 0.440054 -0.692971 18 8 0 0.480590 -0.978217 -1.052939 19 8 0 2.690496 0.443214 -0.325611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500703 0.000000 3 C 1.527430 2.512322 0.000000 4 C 2.494006 2.893725 1.485327 0.000000 5 C 2.640569 2.407598 2.491738 1.503463 0.000000 6 C 2.400798 1.344505 2.868665 2.510002 1.486015 7 C 2.512207 3.656742 1.334050 2.504150 3.767109 8 C 3.760462 4.211309 2.489527 1.337480 2.497710 9 H 1.107210 2.209238 2.225819 3.481620 3.747344 10 H 2.236885 1.080443 3.395229 3.935712 3.438630 11 H 3.436475 2.156218 3.911119 3.400122 2.221312 12 H 3.742036 3.359628 3.468103 2.194167 1.101998 13 H 4.238244 4.909020 2.776264 2.132674 3.498585 14 H 4.617997 4.863483 3.489070 2.135257 2.781922 15 H 2.783288 4.021989 2.131195 3.498488 4.618992 16 H 3.517518 4.562311 2.131380 2.805401 4.257130 17 S 2.698751 3.024036 3.045873 2.645632 1.933485 18 O 1.461850 2.385422 2.344786 2.843193 2.673455 19 O 3.758582 3.633945 4.373531 3.873671 2.726446 6 7 8 9 10 6 C 0.000000 7 C 4.160761 0.000000 8 C 3.692353 2.997457 0.000000 9 H 3.371634 2.707007 4.665131 0.000000 10 H 2.160906 4.370115 5.236434 2.496701 0.000000 11 H 1.085283 5.176870 4.428526 4.333358 2.593413 12 H 2.176920 4.663378 2.687747 4.848595 4.313817 13 H 4.592458 2.770995 1.080986 4.973607 5.886538 14 H 4.081128 4.076914 1.079477 5.597051 5.895115 15 H 4.798247 1.081120 4.075795 2.523816 4.531819 16 H 4.863756 1.081955 2.789332 3.788089 5.325401 17 S 2.694566 4.189606 3.558326 3.581013 3.953139 18 O 2.858380 3.310918 3.991577 2.028484 3.151907 19 O 3.119336 5.582041 4.748568 4.570779 4.359014 11 12 13 14 15 11 H 0.000000 12 H 2.451229 0.000000 13 H 5.383467 3.768075 0.000000 14 H 4.621445 2.521404 1.799943 0.000000 15 H 5.817700 5.592018 3.801923 5.155040 0.000000 16 H 5.828459 4.985167 2.191875 3.817844 1.803615 17 S 3.467802 2.537646 4.371464 3.906906 4.822809 18 O 3.840836 3.661453 4.556295 4.699727 3.629830 19 O 3.506522 2.958994 5.661783 4.877901 6.172461 16 17 18 19 16 H 0.000000 17 S 4.816789 0.000000 18 O 4.193746 1.670838 0.000000 19 O 6.240116 1.450580 2.726382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6104458 0.9847611 0.8745149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7068935281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000439 -0.000002 0.000486 Rot= 1.000000 0.000074 -0.000046 0.000026 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) = -0.301002406359E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002100299 -0.000002220 -0.002515629 2 6 -0.001913380 0.000949880 0.000392261 3 6 0.001313604 0.000049579 -0.001338264 4 6 0.001605052 0.000280399 -0.002287264 5 6 0.003792815 -0.000139490 -0.005670785 6 6 -0.000970600 0.001029820 -0.000848846 7 6 -0.000237150 -0.001456585 0.002420830 8 6 0.000454904 -0.000043403 0.002767836 9 1 0.000054533 -0.000028703 -0.000051432 10 1 -0.000759768 0.000259687 0.000277728 11 1 -0.000662873 0.000322466 0.000072141 12 1 0.000323899 0.000023854 -0.000388092 13 1 -0.000144044 -0.000026397 0.000779007 14 1 0.000175296 -0.000016878 0.000085614 15 1 0.000035502 -0.000145822 0.000206203 16 1 -0.000162009 -0.000265969 0.000454668 17 16 -0.006078544 0.010248944 0.004532528 18 8 0.003465670 -0.005117885 -0.000942082 19 8 -0.002393206 -0.005921274 0.002053579 ------------------------------------------------------------------- Cartesian Forces: Max 0.010248944 RMS 0.002446820 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 = 0.000002007 at pt 33 Maximum DWI gradient std dev = 0.009044728 at pt 36 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 = 0.30172 NET REACTION COORDINATE UP TO THIS POINT = 3.63343 # 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 -0.538482 -1.459581 -0.136512 2 6 0 0.085772 -1.565777 1.226328 3 6 0 -1.601130 -0.361770 -0.183029 4 6 0 -1.087350 0.925195 0.351192 5 6 0 0.305018 0.811660 0.910879 6 6 0 0.516147 -0.403104 1.744797 7 6 0 -2.788691 -0.534532 -0.765301 8 6 0 -1.727738 2.092551 0.229888 9 1 0 -0.858729 -2.423055 -0.578835 10 1 0 0.198071 -2.539453 1.680666 11 1 0 1.038737 -0.299834 2.689840 12 1 0 0.670309 1.738453 1.385263 13 1 0 -2.701449 2.191553 -0.229226 14 1 0 -1.336209 3.032310 0.589056 15 1 0 -3.112939 -1.473591 -1.192054 16 1 0 -3.529016 0.249073 -0.856737 17 16 0 1.280960 0.451379 -0.689696 18 8 0 0.490188 -0.988762 -1.054757 19 8 0 2.685140 0.428184 -0.320878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502765 0.000000 3 C 1.528586 2.506304 0.000000 4 C 2.495250 2.889122 1.485140 0.000000 5 C 2.639518 2.408274 2.491379 1.504935 0.000000 6 C 2.401605 1.343816 2.863753 2.505537 1.488505 7 C 2.512873 3.645901 1.333862 2.504381 3.767339 8 C 3.763804 4.202984 2.492031 1.336985 2.497304 9 H 1.107470 2.210344 2.226369 3.482528 3.746590 10 H 2.238475 1.080314 3.384197 3.927289 3.440054 11 H 3.438154 2.156994 3.902065 3.389723 2.222267 12 H 3.742245 3.359298 3.468416 2.195463 1.103369 13 H 4.244738 4.899467 2.780700 2.132102 3.498969 14 H 4.619514 4.854952 3.490856 2.135051 2.780015 15 H 2.782480 4.011088 2.130691 3.498399 4.618130 16 H 3.518738 4.549674 2.131608 2.806771 4.259200 17 S 2.695950 3.027959 3.037164 2.629989 1.908953 18 O 1.457054 2.387435 2.350881 2.851062 2.671990 19 O 3.740239 3.623043 4.360636 3.863985 2.707261 6 7 8 9 10 6 C 0.000000 7 C 4.152086 0.000000 8 C 3.682154 3.002930 0.000000 9 H 3.371906 2.706666 4.669037 0.000000 10 H 2.160850 4.350082 5.221969 2.497142 0.000000 11 H 1.084838 5.161617 4.407749 4.335053 2.596352 12 H 2.176993 4.664340 2.685313 4.849102 4.314018 13 H 4.580604 2.779664 1.081064 4.981210 5.868332 14 H 4.070507 4.082444 1.079557 5.599372 5.881341 15 H 4.789707 1.081243 4.081430 2.521702 4.511249 16 H 4.853520 1.081886 2.797100 3.787866 5.301459 17 S 2.691065 4.188054 3.548428 3.585098 3.966905 18 O 2.860274 3.322824 4.007992 2.025655 3.157929 19 O 3.108470 5.575586 4.748363 4.555779 4.358734 11 12 13 14 15 11 H 0.000000 12 H 2.447913 0.000000 13 H 5.358820 3.765717 0.000000 14 H 4.599658 2.516769 1.800093 0.000000 15 H 5.803725 5.592205 3.811777 5.160646 0.000000 16 H 5.808948 4.987900 2.202696 3.826896 1.803643 17 S 3.470484 2.516924 4.370334 3.891784 4.823299 18 O 3.846757 3.663856 4.580661 4.712417 3.638191 19 O 3.507860 2.947416 5.668616 4.876546 6.163880 16 17 18 19 16 H 0.000000 17 S 4.817125 0.000000 18 O 4.210160 1.683031 0.000000 19 O 6.239788 1.451994 2.713693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119982 0.9883172 0.8757070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8510529397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000433 0.000005 0.000635 Rot= 1.000000 0.000040 -0.000080 0.000009 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) = -0.312594155877E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.35D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-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 0.001618885 -0.000007885 -0.001820217 2 6 -0.001810095 0.000917588 0.000231821 3 6 0.001191710 0.000005914 -0.001424313 4 6 0.000890313 0.000298594 -0.001694519 5 6 0.001593405 0.000451683 -0.002657344 6 6 -0.001131479 0.000995481 -0.000559138 7 6 -0.000182159 -0.001326390 0.002214406 8 6 0.000129951 -0.000005381 0.002444902 9 1 0.000100242 -0.000015792 -0.000084473 10 1 -0.000503109 0.000221889 0.000164779 11 1 -0.000397706 0.000196148 0.000013203 12 1 0.000125774 0.000052098 -0.000165504 13 1 -0.000060921 0.000017581 0.000557350 14 1 0.000091293 -0.000036347 0.000199305 15 1 -0.000015001 -0.000143268 0.000253225 16 1 -0.000100809 -0.000212651 0.000372798 17 16 -0.003291851 0.007069661 0.000925287 18 8 0.003669204 -0.003038559 -0.000448918 19 8 -0.001917646 -0.005440365 0.001477351 ------------------------------------------------------------------- Cartesian Forces: Max 0.007069661 RMS 0.001694405 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 = 0.000000942 at pt 33 Maximum DWI gradient std dev = 0.009982628 at pt 36 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 = 0.30118 NET REACTION COORDINATE UP TO THIS POINT = 3.93461 # 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 -0.531500 -1.458984 -0.144270 2 6 0 0.078017 -1.561249 1.226945 3 6 0 -1.595608 -0.361545 -0.189530 4 6 0 -1.084341 0.926345 0.344649 5 6 0 0.309686 0.814515 0.901759 6 6 0 0.510442 -0.398621 1.742814 7 6 0 -2.789862 -0.540738 -0.755470 8 6 0 -1.728241 2.092979 0.240767 9 1 0 -0.852222 -2.423443 -0.584567 10 1 0 0.175608 -2.532444 1.689631 11 1 0 1.021756 -0.291271 2.693267 12 1 0 0.673936 1.741357 1.378669 13 1 0 -2.707659 2.194140 -0.205304 14 1 0 -1.333552 3.030459 0.602827 15 1 0 -3.114551 -1.481772 -1.177729 16 1 0 -3.535484 0.238833 -0.837542 17 16 0 1.276657 0.461678 -0.689651 18 8 0 0.502797 -0.996913 -1.055804 19 8 0 2.679926 0.409676 -0.316475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504061 0.000000 3 C 1.529297 2.499343 0.000000 4 C 2.496892 2.884033 1.485059 0.000000 5 C 2.640184 2.409082 2.490818 1.505387 0.000000 6 C 2.402312 1.343435 2.858457 2.500747 1.489757 7 C 2.513352 3.632649 1.333657 2.504275 3.767004 8 C 3.767876 4.193864 2.495482 1.336575 2.494900 9 H 1.107657 2.211402 2.227129 3.484021 3.747475 10 H 2.239534 1.080196 3.373612 3.919142 3.441055 11 H 3.439154 2.157218 3.894362 3.381456 2.222456 12 H 3.743609 3.359367 3.468757 2.196584 1.104154 13 H 4.252613 4.890223 2.787191 2.131880 3.497616 14 H 4.621314 4.844155 3.493164 2.134492 2.774886 15 H 2.782213 3.997658 2.130407 3.498345 4.617641 16 H 3.519536 4.534291 2.131547 2.806839 4.259332 17 S 2.693662 3.033532 3.029476 2.619161 1.895287 18 O 1.454020 2.389531 2.357420 2.859930 2.674064 19 O 3.719517 3.610627 4.346388 3.856649 2.695558 6 7 8 9 10 6 C 0.000000 7 C 4.141694 0.000000 8 C 3.670956 3.009317 0.000000 9 H 3.372457 2.707071 4.674040 0.000000 10 H 2.160589 4.328905 5.207532 2.498058 0.000000 11 H 1.084586 5.146305 4.388838 4.336144 2.597327 12 H 2.176888 4.664804 2.681215 4.850672 4.313978 13 H 4.568780 2.790878 1.080958 4.990848 5.851889 14 H 4.056905 4.088919 1.079693 5.602377 5.865543 15 H 4.779474 1.081328 4.088133 2.521254 4.488966 16 H 4.840879 1.081860 2.804769 3.788352 5.276247 17 S 2.691484 4.188764 3.543477 3.587073 3.979707 18 O 2.861866 3.337649 4.025675 2.023149 3.162645 19 O 3.098496 5.569074 4.751418 4.535913 4.353407 11 12 13 14 15 11 H 0.000000 12 H 2.445553 0.000000 13 H 5.337370 3.761537 0.000000 14 H 4.577260 2.508728 1.800187 0.000000 15 H 5.788864 5.592528 3.824069 5.167453 0.000000 16 H 5.789306 4.988826 2.215456 3.836188 1.803717 17 S 3.475060 2.505753 4.371589 3.883596 4.826793 18 O 3.850037 3.667979 4.605779 4.726834 3.651734 19 O 3.507051 2.944637 5.676508 4.880740 6.155916 16 17 18 19 16 H 0.000000 17 S 4.819568 0.000000 18 O 4.228761 1.691276 0.000000 19 O 6.239553 1.452973 2.695365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129038 0.9909378 0.8766192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9584153812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000444 0.000010 0.000739 Rot= 1.000000 -0.000001 -0.000102 -0.000017 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) = -0.320901108933E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001278905 0.000188823 -0.001360578 2 6 -0.001359933 0.000824320 0.000030030 3 6 0.000853258 0.000074440 -0.001299678 4 6 0.000271833 0.000364267 -0.001091083 5 6 0.000495266 0.000614841 -0.001251090 6 6 -0.001124389 0.000870745 -0.000255981 7 6 -0.000151969 -0.001159965 0.001889944 8 6 -0.000288249 0.000009998 0.002005134 9 1 0.000110323 0.000006451 -0.000091326 10 1 -0.000315357 0.000163886 0.000075304 11 1 -0.000262410 0.000123089 0.000014331 12 1 0.000029367 0.000054154 -0.000074823 13 1 -0.000045666 0.000032427 0.000344506 14 1 0.000001053 -0.000043781 0.000247574 15 1 -0.000020914 -0.000125247 0.000239628 16 1 -0.000070139 -0.000181940 0.000305244 17 16 -0.001258151 0.004345912 -0.000454949 18 8 0.003140213 -0.001535667 -0.000154659 19 8 -0.001283041 -0.004626753 0.000882471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004626753 RMS 0.001188988 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 = 0.000000321 at pt 26 Maximum DWI gradient std dev = 0.010278025 at pt 36 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 = 0.30161 NET REACTION COORDINATE UP TO THIS POINT = 4.23623 # 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 -0.524254 -1.457069 -0.152226 2 6 0 0.070682 -1.555930 1.226611 3 6 0 -1.590259 -0.360721 -0.196796 4 6 0 -1.083326 0.928225 0.338977 5 6 0 0.311321 0.818605 0.895281 6 6 0 0.503228 -0.393200 1.741603 7 6 0 -2.791556 -0.548035 -0.744457 8 6 0 -1.731690 2.093497 0.252644 9 1 0 -0.843951 -2.422323 -0.591954 10 1 0 0.156924 -2.525150 1.695406 11 1 0 1.004855 -0.283205 2.696738 12 1 0 0.674534 1.745493 1.373732 13 1 0 -2.714587 2.197035 -0.184791 14 1 0 -1.336408 3.028017 0.622115 15 1 0 -3.116529 -1.491601 -1.160951 16 1 0 -3.543045 0.226876 -0.816531 17 16 0 1.274910 0.469984 -0.691086 18 8 0 0.516319 -1.002116 -1.056600 19 8 0 2.676132 0.388815 -0.312984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504962 0.000000 3 C 1.529814 2.492656 0.000000 4 C 2.498693 2.879349 1.485065 0.000000 5 C 2.640861 2.409586 2.489870 1.505500 0.000000 6 C 2.402940 1.343225 2.853268 2.496133 1.490490 7 C 2.513512 3.618475 1.333466 2.504241 3.766204 8 C 3.772047 4.185149 2.499037 1.336296 2.492434 9 H 1.107828 2.212322 2.227853 3.485700 3.748351 10 H 2.240211 1.080090 3.364198 3.912022 3.441618 11 H 3.439873 2.157263 3.887566 3.374478 2.222661 12 H 3.744601 3.359416 3.468716 2.197434 1.104518 13 H 4.260410 4.882061 2.793989 2.131953 3.496104 14 H 4.623332 4.833000 3.495513 2.133857 2.769681 15 H 2.781836 3.982826 2.130254 3.498465 4.616849 16 H 3.519953 4.517947 2.131364 2.806654 4.258707 17 S 2.690891 3.038429 3.023837 2.613865 1.888545 18 O 1.451780 2.391308 2.363963 2.869271 2.677105 19 O 3.698053 3.597326 4.333290 3.853510 2.690159 6 7 8 9 10 6 C 0.000000 7 C 4.130384 0.000000 8 C 3.659989 3.015828 0.000000 9 H 3.373087 2.707283 4.679109 0.000000 10 H 2.160386 4.307603 5.194258 2.498868 0.000000 11 H 1.084441 5.130760 4.371612 4.336981 2.597685 12 H 2.176852 4.664845 2.677286 4.851846 4.313906 13 H 4.557921 2.802599 1.080813 5.000353 5.837786 14 H 4.042554 4.095501 1.079854 5.605594 5.849757 15 H 4.768012 1.081384 4.094992 2.520836 4.465701 16 H 4.827097 1.081858 2.812191 3.788641 5.251023 17 S 2.694170 4.192298 3.544865 3.586759 3.989494 18 O 2.863720 3.353455 4.043574 2.020697 3.165807 19 O 3.091017 5.564123 4.759702 4.513458 4.344103 11 12 13 14 15 11 H 0.000000 12 H 2.444397 0.000000 13 H 5.318745 3.757530 0.000000 14 H 4.555191 2.500737 1.800280 0.000000 15 H 5.773023 5.592455 3.836727 5.174467 0.000000 16 H 5.769457 4.989131 2.228669 3.845172 1.803802 17 S 3.481031 2.500169 4.376657 3.884200 4.832528 18 O 3.852668 3.671635 4.629619 4.742643 3.667161 19 O 3.507593 2.948216 5.687349 4.892880 6.148978 16 17 18 19 16 H 0.000000 17 S 4.825716 0.000000 18 O 4.248116 1.695919 0.000000 19 O 6.241630 1.453606 2.674406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6141724 0.9922834 0.8769322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0278253222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 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) = -0.326952304540E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000923571 0.000317805 -0.001007343 2 6 -0.000865981 0.000702805 -0.000130920 3 6 0.000458011 0.000133729 -0.001001904 4 6 -0.000065450 0.000405466 -0.000692136 5 6 0.000086644 0.000577382 -0.000744659 6 6 -0.000980885 0.000757274 -0.000116453 7 6 -0.000125969 -0.000954083 0.001519436 8 6 -0.000616021 -0.000047023 0.001561786 9 1 0.000089410 0.000021175 -0.000076272 10 1 -0.000184522 0.000112850 0.000021690 11 1 -0.000199223 0.000091225 0.000013163 12 1 -0.000002188 0.000050978 -0.000051784 13 1 -0.000063861 0.000012619 0.000218320 14 1 -0.000064838 -0.000048846 0.000216929 15 1 -0.000007008 -0.000100510 0.000194455 16 1 -0.000049119 -0.000161053 0.000240652 17 16 0.000086327 0.002404424 -0.000486983 18 8 0.002232561 -0.000614444 -0.000148209 19 8 -0.000651460 -0.003661772 0.000470231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661772 RMS 0.000831694 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012496062 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 = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 4.53827 # 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 -0.517456 -1.453884 -0.160234 2 6 0 0.064642 -1.549826 1.225058 3 6 0 -1.585959 -0.359334 -0.203740 4 6 0 -1.083978 0.930841 0.333891 5 6 0 0.311378 0.823669 0.889281 6 6 0 0.495110 -0.386672 1.740523 7 6 0 -2.793921 -0.556154 -0.732708 8 6 0 -1.738847 2.093454 0.265119 9 1 0 -0.835572 -2.419870 -0.599887 10 1 0 0.142477 -2.517562 1.698175 11 1 0 0.987087 -0.274341 2.700264 12 1 0 0.673558 1.750892 1.368228 13 1 0 -2.724636 2.197679 -0.165361 14 1 0 -1.345430 3.025395 0.643330 15 1 0 -3.118134 -1.502663 -1.143190 16 1 0 -3.551963 0.213214 -0.794663 17 16 0 1.276186 0.476019 -0.692408 18 8 0 0.528443 -1.004352 -1.058161 19 8 0 2.674773 0.366593 -0.310052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505681 0.000000 3 C 1.530239 2.486608 0.000000 4 C 2.500404 2.875276 1.485121 0.000000 5 C 2.641154 2.409793 2.488791 1.505643 0.000000 6 C 2.403561 1.343106 2.848114 2.491581 1.491073 7 C 2.513154 3.604388 1.333311 2.504535 3.765321 8 C 3.775755 4.177025 2.501873 1.336133 2.491054 9 H 1.107982 2.213094 2.228413 3.487250 3.748822 10 H 2.240671 1.080006 3.355998 3.906014 3.441899 11 H 3.440555 2.157314 3.880855 3.367714 2.223032 12 H 3.745036 3.359466 3.468364 2.198014 1.104674 13 H 4.266799 4.874128 2.799352 2.132109 3.495361 14 H 4.625493 4.822795 3.497394 2.133369 2.766423 15 H 2.780667 3.967478 2.130100 3.498786 4.615659 16 H 3.519936 4.501934 2.131237 2.807058 4.258371 17 S 2.687915 3.041145 3.021338 2.613527 1.885061 18 O 1.449916 2.392852 2.369975 2.877965 2.679797 19 O 3.677894 3.583575 4.323437 3.855029 2.689416 6 7 8 9 10 6 C 0.000000 7 C 4.118655 0.000000 8 C 3.649439 3.021466 0.000000 9 H 3.373741 2.706698 4.683400 0.000000 10 H 2.160286 4.287044 5.182133 2.499443 0.000000 11 H 1.084326 5.114757 4.355124 4.337786 2.597998 12 H 2.177069 4.664740 2.674677 4.852443 4.314002 13 H 4.547310 2.812521 1.080720 5.007907 5.824655 14 H 4.029097 4.101109 1.079969 5.608605 5.835318 15 H 4.755709 1.081429 4.100954 2.519233 4.442404 16 H 4.813090 1.081847 2.818835 3.788120 5.226879 17 S 2.696937 4.199140 3.552939 3.585283 3.995211 18 O 2.866229 3.368220 4.060551 2.018475 3.167991 19 O 3.085967 5.562079 4.774193 4.491203 4.331726 11 12 13 14 15 11 H 0.000000 12 H 2.444215 0.000000 13 H 5.300903 3.754895 0.000000 14 H 4.534299 2.495225 1.800362 0.000000 15 H 5.756193 5.591937 3.847534 5.180486 0.000000 16 H 5.749366 4.989747 2.240222 3.852917 1.803860 17 S 3.486667 2.496934 4.387307 3.893120 4.840293 18 O 3.856039 3.674206 4.651087 4.758711 3.681449 19 O 3.510140 2.955971 5.703282 4.913267 6.143778 16 17 18 19 16 H 0.000000 17 S 4.836377 0.000000 18 O 4.266335 1.698350 0.000000 19 O 6.247449 1.454034 2.654410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6167445 0.9922154 0.8764037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0617743926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000587 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 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) = -0.331320449918E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581765 0.000328871 -0.000708325 2 6 -0.000475793 0.000584675 -0.000208531 3 6 0.000130090 0.000127067 -0.000672533 4 6 -0.000208458 0.000388468 -0.000461218 5 6 -0.000032975 0.000499896 -0.000556043 6 6 -0.000738338 0.000651745 -0.000108020 7 6 -0.000106536 -0.000725414 0.001157445 8 6 -0.000760102 -0.000158520 0.001159793 9 1 0.000060597 0.000023767 -0.000054572 10 1 -0.000097914 0.000077463 -0.000003004 11 1 -0.000149351 0.000073437 -0.000001025 12 1 -0.000011116 0.000047161 -0.000047121 13 1 -0.000075169 -0.000019539 0.000156811 14 1 -0.000093014 -0.000048327 0.000153917 15 1 0.000002167 -0.000074002 0.000146377 16 1 -0.000027633 -0.000135147 0.000177159 17 16 0.000894398 0.001158947 -0.000195506 18 8 0.001292691 -0.000076331 -0.000257909 19 8 -0.000185311 -0.002724216 0.000322304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724216 RMS 0.000584920 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017219244 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 = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 4.84013 # 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 -0.511834 -1.449892 -0.167831 2 6 0 0.060432 -1.542971 1.222366 3 6 0 -1.583360 -0.357844 -0.209498 4 6 0 -1.085893 0.933741 0.329138 5 6 0 0.310722 0.829627 0.882640 6 6 0 0.487364 -0.378992 1.738750 7 6 0 -2.797132 -0.564557 -0.720791 8 6 0 -1.749513 2.092179 0.277655 9 1 0 -0.828069 -2.416699 -0.607334 10 1 0 0.132604 -2.509516 1.698677 11 1 0 0.970238 -0.264201 2.702687 12 1 0 0.671585 1.757680 1.361110 13 1 0 -2.738718 2.194417 -0.145334 14 1 0 -1.359749 3.022620 0.663383 15 1 0 -3.119781 -1.514173 -1.125386 16 1 0 -3.561722 0.198946 -0.773443 17 16 0 1.280678 0.479757 -0.693087 18 8 0 0.537153 -1.003463 -1.061279 19 8 0 2.676069 0.344064 -0.306256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506254 0.000000 3 C 1.530514 2.481293 0.000000 4 C 2.501645 2.871589 1.485192 0.000000 5 C 2.641268 2.409831 2.488052 1.505901 0.000000 6 C 2.404220 1.343045 2.843241 2.487049 1.491607 7 C 2.512403 3.591493 1.333189 2.505112 3.764770 8 C 3.778436 4.169256 2.503505 1.336047 2.490906 9 H 1.108099 2.213738 2.228816 3.488396 3.749067 10 H 2.240972 1.079949 3.348934 3.900820 3.442023 11 H 3.441261 2.157395 3.874333 3.361023 2.223510 12 H 3.745218 3.359622 3.468001 2.198311 1.104734 13 H 4.270891 4.865585 2.802322 2.132196 3.495492 14 H 4.627444 4.813938 3.498494 2.133103 2.765459 15 H 2.778926 3.953039 2.129915 3.499232 4.614534 16 H 3.519552 4.487485 2.131189 2.808084 4.258661 17 S 2.685616 3.041281 3.022937 2.617576 1.883120 18 O 1.448420 2.394445 2.374643 2.884493 2.681476 19 O 3.660623 3.569194 4.317959 3.860545 2.691489 6 7 8 9 10 6 C 0.000000 7 C 4.107516 0.000000 8 C 3.639383 3.025334 0.000000 9 H 3.374422 2.705644 4.686390 0.000000 10 H 2.160230 4.268494 5.170809 2.499838 0.000000 11 H 1.084213 5.099362 4.339396 4.338594 2.598290 12 H 2.177595 4.664664 2.673477 4.852749 4.314327 13 H 4.536498 2.818954 1.080694 5.012626 5.811356 14 H 4.017363 4.104856 1.080010 5.611025 5.822670 15 H 4.743775 1.081467 4.105111 2.516918 4.420865 16 H 4.800023 1.081807 2.823693 3.787090 5.205304 17 S 2.698265 4.209500 3.567114 3.583800 3.996794 18 O 2.869252 3.380241 4.074873 2.016714 3.170049 19 O 3.081443 5.563574 4.794021 4.471179 4.316467 11 12 13 14 15 11 H 0.000000 12 H 2.444795 0.000000 13 H 5.283217 3.753702 0.000000 14 H 4.515617 2.492632 1.800416 0.000000 15 H 5.739759 5.591256 3.854783 5.184582 0.000000 16 H 5.730327 4.990677 2.248058 3.858275 1.803871 17 S 3.490148 2.494757 4.404048 3.908711 4.850430 18 O 3.860248 3.675589 4.668697 4.773054 3.692980 19 O 3.511920 2.965869 5.724476 4.939908 6.141327 16 17 18 19 16 H 0.000000 17 S 4.851200 0.000000 18 O 4.281287 1.699510 0.000000 19 O 6.256945 1.454362 2.638342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6211812 0.9907703 0.8749985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0677312336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000656 -0.000009 0.000692 Rot= 1.000000 -0.000020 -0.000125 -0.000139 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) = -0.334457518767E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318574 0.000277388 -0.000463222 2 6 -0.000203990 0.000472610 -0.000211586 3 6 -0.000075492 0.000076909 -0.000402516 4 6 -0.000255137 0.000328296 -0.000315388 5 6 -0.000053414 0.000411891 -0.000464099 6 6 -0.000454578 0.000539218 -0.000147678 7 6 -0.000102192 -0.000511703 0.000838033 8 6 -0.000720453 -0.000255092 0.000817304 9 1 0.000038272 0.000019575 -0.000035115 10 1 -0.000043551 0.000053712 -0.000009773 11 1 -0.000096521 0.000058940 -0.000015595 12 1 -0.000012959 0.000041062 -0.000045730 13 1 -0.000064976 -0.000042337 0.000119953 14 1 -0.000090048 -0.000041908 0.000097653 15 1 0.000002708 -0.000049123 0.000105527 16 1 -0.000012383 -0.000102219 0.000121938 17 16 0.001217073 0.000447678 -0.000023834 18 8 0.000575631 0.000216955 -0.000350202 19 8 0.000033435 -0.001941855 0.000384329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941855 RMS 0.000428977 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022981082 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 = 0.30167 NET REACTION COORDINATE UP TO THIS POINT = 5.14180 # 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 -0.507678 -1.445610 -0.174519 2 6 0 0.058540 -1.535628 1.218826 3 6 0 -1.582671 -0.356761 -0.213614 4 6 0 -1.088714 0.936357 0.324737 5 6 0 0.309803 0.836187 0.874997 6 6 0 0.481571 -0.370473 1.735719 7 6 0 -2.801207 -0.572623 -0.709326 8 6 0 -1.762319 2.089566 0.289464 9 1 0 -0.821693 -2.413433 -0.613547 10 1 0 0.127657 -2.501121 1.697650 11 1 0 0.957282 -0.253025 2.702764 12 1 0 0.668960 1.765627 1.352099 13 1 0 -2.755547 2.187559 -0.125068 14 1 0 -1.377021 3.019639 0.680489 15 1 0 -3.122117 -1.525171 -1.108429 16 1 0 -3.571582 0.185469 -0.754110 17 16 0 1.287706 0.481497 -0.693401 18 8 0 0.541581 -0.999618 -1.066226 19 8 0 2.679001 0.322164 -0.299692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506690 0.000000 3 C 1.530598 2.476931 0.000000 4 C 2.502124 2.868152 1.485250 0.000000 5 C 2.641279 2.409742 2.487901 1.506210 0.000000 6 C 2.404899 1.343026 2.839222 2.482835 1.492104 7 C 2.511653 3.580964 1.333101 2.505781 3.764732 8 C 3.779798 4.161884 2.503972 1.335994 2.491485 9 H 1.108166 2.214259 2.229111 3.488950 3.749143 10 H 2.241154 1.079919 3.343117 3.896242 3.442028 11 H 3.441965 2.157517 3.868770 3.354958 2.224038 12 H 3.745275 3.359860 3.467827 2.198313 1.104753 13 H 4.272620 4.856672 2.803042 2.132174 3.496099 14 H 4.628741 4.806361 3.498827 2.133013 2.765985 15 H 2.777374 3.941168 2.129735 3.499688 4.613899 16 H 3.519070 4.475761 2.131178 2.809337 4.259410 17 S 2.684471 3.039121 3.028520 2.625048 1.882013 18 O 1.447410 2.396268 2.377532 2.888017 2.681836 19 O 3.646315 3.553041 4.316271 3.868181 2.693921 6 7 8 9 10 6 C 0.000000 7 C 4.098260 0.000000 8 C 3.630218 3.027230 0.000000 9 H 3.375090 2.704853 4.687986 0.000000 10 H 2.160177 4.253338 5.160368 2.500118 0.000000 11 H 1.084100 5.086329 4.325272 4.339359 2.598550 12 H 2.178348 4.664648 2.673059 4.852871 4.314806 13 H 4.526035 2.821710 1.080714 5.014732 5.798180 14 H 4.007585 4.106609 1.079996 5.612593 5.811838 15 H 4.733822 1.081487 4.107248 2.515128 4.403134 16 H 4.789193 1.081753 2.826316 3.786284 5.187800 17 S 2.697468 4.222634 3.585326 3.582815 3.994853 18 O 2.872337 3.388796 4.085206 2.015517 3.172516 19 O 3.074303 5.567865 4.816237 4.453858 4.297635 11 12 13 14 15 11 H 0.000000 12 H 2.445891 0.000000 13 H 5.266705 3.753305 0.000000 14 H 4.499878 2.491916 1.800448 0.000000 15 H 5.725823 5.590690 3.858204 5.186607 0.000000 16 H 5.714268 4.991514 2.251659 3.860918 1.803844 17 S 3.490364 2.493172 4.425104 3.928169 4.862664 18 O 3.864647 3.675745 4.681339 4.783981 3.701442 19 O 3.508547 2.975275 5.748435 4.968746 6.141634 16 17 18 19 16 H 0.000000 17 S 4.868676 0.000000 18 O 4.291849 1.699825 0.000000 19 O 6.268570 1.454680 2.627402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274181 0.9883750 0.8729999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0627332348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000651 -0.000004 0.000584 Rot= 1.000000 -0.000001 -0.000135 -0.000164 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) = -0.336739480052E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-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 0.000159278 0.000211957 -0.000291456 2 6 -0.000026068 0.000364343 -0.000185403 3 6 -0.000154635 0.000027188 -0.000215326 4 6 -0.000248571 0.000255996 -0.000212691 5 6 -0.000048394 0.000324928 -0.000389918 6 6 -0.000211452 0.000422221 -0.000177352 7 6 -0.000098931 -0.000346197 0.000585795 8 6 -0.000571954 -0.000277874 0.000541511 9 1 0.000024199 0.000014437 -0.000020954 10 1 -0.000010379 0.000037018 -0.000009971 11 1 -0.000049114 0.000045684 -0.000020498 12 1 -0.000012246 0.000032675 -0.000042559 13 1 -0.000040063 -0.000048135 0.000090988 14 1 -0.000071430 -0.000032570 0.000057715 15 1 0.000000367 -0.000030667 0.000073552 16 1 -0.000006025 -0.000070391 0.000080719 17 16 0.001163312 0.000099212 0.000014202 18 8 0.000157842 0.000330242 -0.000377392 19 8 0.000044261 -0.001360068 0.000499038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360068 RMS 0.000325582 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027849262 at pt 48 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 = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 5.44367 # 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 -0.504692 -1.441388 -0.180223 2 6 0 0.059260 -1.528205 1.214599 3 6 0 -1.583479 -0.356264 -0.216100 4 6 0 -1.092090 0.938482 0.320783 5 6 0 0.308758 0.842998 0.866633 6 6 0 0.478533 -0.361633 1.731379 7 6 0 -2.805844 -0.580091 -0.698535 8 6 0 -1.775505 2.086206 0.299777 9 1 0 -0.816281 -2.410400 -0.618406 10 1 0 0.127820 -2.492775 1.695340 11 1 0 0.949744 -0.241454 2.700178 12 1 0 0.665965 1.774242 1.341691 13 1 0 -2.772903 2.178849 -0.105953 14 1 0 -1.394568 3.016701 0.693952 15 1 0 -3.125162 -1.535223 -1.092716 16 1 0 -3.581050 0.173349 -0.736833 17 16 0 1.295929 0.481846 -0.693706 18 8 0 0.542283 -0.993561 -1.072824 19 8 0 2.681956 0.301228 -0.289367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507020 0.000000 3 C 1.530543 2.473648 0.000000 4 C 2.501964 2.865146 1.485285 0.000000 5 C 2.641217 2.409550 2.488191 1.506467 0.000000 6 C 2.405582 1.343034 2.836299 2.479302 1.492563 7 C 2.511132 3.573210 1.333049 2.506397 3.765060 8 C 3.780117 4.155385 2.503729 1.335952 2.492196 9 H 1.108186 2.214666 2.229331 3.489005 3.749086 10 H 2.241256 1.079911 3.338687 3.892443 3.441929 11 H 3.442665 2.157692 3.864593 3.350054 2.224587 12 H 3.745255 3.360119 3.467818 2.198068 1.104759 13 H 4.272752 4.848428 2.802438 2.132076 3.496720 14 H 4.629321 4.800089 3.498681 2.133012 2.766970 15 H 2.776385 3.932467 2.129598 3.500083 4.613761 16 H 3.518689 4.467128 2.131184 2.810499 4.260298 17 S 2.684163 3.035010 3.036697 2.634452 1.881381 18 O 1.446873 2.398221 2.378863 2.888962 2.681227 19 O 3.633640 3.533733 4.316433 3.875796 2.694795 6 7 8 9 10 6 C 0.000000 7 C 4.091374 0.000000 8 C 3.622442 3.027765 0.000000 9 H 3.375718 2.704592 4.688564 0.000000 10 H 2.160108 4.242098 5.151438 2.500307 0.000000 11 H 1.084000 5.076453 4.313573 4.340065 2.598789 12 H 2.179208 4.664640 2.672767 4.852860 4.315333 13 H 4.516821 2.822054 1.080741 5.015195 5.786443 14 H 3.999738 4.107022 1.079957 5.613387 5.802997 15 H 4.726462 1.081490 4.107963 2.514326 4.389995 16 H 4.781056 1.081703 2.827291 3.785992 5.174883 17 S 2.694556 4.237013 3.604814 3.582204 3.990037 18 O 2.875231 3.394261 4.091594 2.014851 3.175242 19 O 3.062331 5.573158 4.837581 4.438338 4.274239 11 12 13 14 15 11 H 0.000000 12 H 2.447254 0.000000 13 H 5.252651 3.753024 0.000000 14 H 4.487351 2.491800 1.800458 0.000000 15 H 5.715308 5.590307 3.859031 5.187210 0.000000 16 H 5.702036 4.992020 2.252364 3.861670 1.803803 17 S 3.487328 2.491983 4.447546 3.948399 4.875841 18 O 3.868752 3.675039 4.689295 4.791147 3.707283 19 O 3.497491 2.982338 5.771879 4.995874 6.143332 16 17 18 19 16 H 0.000000 17 S 4.886917 0.000000 18 O 4.298424 1.699570 0.000000 19 O 6.280273 1.455054 2.620778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348307 0.9857231 0.8708476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0656341514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 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) = -0.338413636866E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081257 0.000153707 -0.000186560 2 6 0.000072736 0.000263557 -0.000156219 3 6 -0.000153726 -0.000002720 -0.000101909 4 6 -0.000207459 0.000186559 -0.000138463 5 6 -0.000039861 0.000243982 -0.000304696 6 6 -0.000059862 0.000307159 -0.000172329 7 6 -0.000081048 -0.000232089 0.000406607 8 6 -0.000398717 -0.000231934 0.000326744 9 1 0.000015887 0.000010765 -0.000012302 10 1 0.000007865 0.000024784 -0.000009621 11 1 -0.000017828 0.000033087 -0.000018141 12 1 -0.000010695 0.000023368 -0.000035605 13 1 -0.000016186 -0.000041216 0.000064508 14 1 -0.000049811 -0.000022275 0.000030992 15 1 -0.000000626 -0.000018978 0.000050535 16 1 -0.000003126 -0.000046771 0.000053346 17 16 0.000931255 -0.000039986 0.000020889 18 8 -0.000027116 0.000330367 -0.000342764 19 8 -0.000042940 -0.000941366 0.000524989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941366 RMS 0.000244424 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032061667 at pt 72 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 = 0.30230 NET REACTION COORDINATE UP TO THIS POINT = 5.74597 # 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 -0.502329 -1.437338 -0.185293 2 6 0 0.062384 -1.521083 1.209688 3 6 0 -1.585143 -0.356275 -0.217231 4 6 0 -1.095698 0.940224 0.317236 5 6 0 0.307555 0.849786 0.858173 6 6 0 0.477890 -0.352984 1.726123 7 6 0 -2.810718 -0.587159 -0.687999 8 6 0 -1.787845 2.082824 0.307936 9 1 0 -0.811457 -2.407592 -0.622427 10 1 0 0.132583 -2.484944 1.691635 11 1 0 0.946867 -0.230216 2.695594 12 1 0 0.662700 1.783005 1.330888 13 1 0 -2.789098 2.169939 -0.089479 14 1 0 -1.410713 3.014218 0.703524 15 1 0 -3.128598 -1.544588 -1.077728 16 1 0 -3.590083 0.162192 -0.720659 17 16 0 1.304258 0.481500 -0.693995 18 8 0 0.540454 -0.986010 -1.080704 19 8 0 2.683881 0.281027 -0.275794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507277 0.000000 3 C 1.530426 2.471279 0.000000 4 C 2.501485 2.862806 1.485301 0.000000 5 C 2.641150 2.409293 2.488651 1.506623 0.000000 6 C 2.406276 1.343059 2.834209 2.476597 1.492986 7 C 2.510813 3.567652 1.333028 2.506928 3.765513 8 C 3.779864 4.150259 2.503216 1.335922 2.492759 9 H 1.108169 2.214981 2.229501 3.488787 3.748984 10 H 2.241305 1.079920 3.335503 3.889655 3.441758 11 H 3.443374 2.157908 3.861543 3.346429 2.225138 12 H 3.745225 3.360367 3.467851 2.197666 1.104756 13 H 4.272112 4.841738 2.801354 2.131952 3.497157 14 H 4.629418 4.795328 3.498348 2.133050 2.767874 15 H 2.775830 3.926218 2.129506 3.500413 4.613880 16 H 3.518429 4.460960 2.131205 2.811497 4.261112 17 S 2.684116 3.029291 3.045950 2.644392 1.881031 18 O 1.446670 2.400156 2.379141 2.888184 2.680230 19 O 3.621174 3.510912 4.316729 3.882196 2.693751 6 7 8 9 10 6 C 0.000000 7 C 4.086290 0.000000 8 C 3.616347 3.027699 0.000000 9 H 3.376318 2.704685 4.688576 0.000000 10 H 2.160019 4.234060 5.144625 2.500415 0.000000 11 H 1.083921 5.069078 4.304615 4.340730 2.598998 12 H 2.180095 4.664570 2.672357 4.852802 4.315848 13 H 4.509408 2.821397 1.080757 5.014867 5.777241 14 H 3.993817 4.106855 1.079913 5.613669 5.796456 15 H 4.721044 1.081483 4.108016 2.514204 4.380518 16 H 4.774993 1.081667 2.827525 3.786054 5.165726 17 S 2.690022 4.251482 3.623425 3.581651 3.982944 18 O 2.878005 3.397595 4.094757 2.014591 3.177896 19 O 3.045659 5.578017 4.856289 4.423371 4.246232 11 12 13 14 15 11 H 0.000000 12 H 2.448720 0.000000 13 H 5.241642 3.752609 0.000000 14 H 4.478043 2.491688 1.800446 0.000000 15 H 5.707447 5.590013 3.858705 5.187166 0.000000 16 H 5.692862 4.992198 2.251890 3.861606 1.803764 17 S 3.481894 2.491117 4.468986 3.967214 4.889018 18 O 3.872573 3.673985 4.693448 4.795033 3.711328 19 O 3.479617 2.987062 5.792772 5.019472 6.144988 16 17 18 19 16 H 0.000000 17 S 4.904818 0.000000 18 O 4.302247 1.698978 0.000000 19 O 6.290838 1.455486 2.616781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427424 0.9833303 0.8688448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0861831174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000449 0.000019 0.000332 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 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) = -0.339606902789E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-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 0.000045994 0.000106477 -0.000123397 2 6 0.000100472 0.000172200 -0.000123954 3 6 -0.000126507 -0.000017404 -0.000042802 4 6 -0.000149067 0.000123287 -0.000086696 5 6 -0.000029685 0.000165430 -0.000208353 6 6 0.000003741 0.000197073 -0.000135222 7 6 -0.000049372 -0.000152301 0.000286567 8 6 -0.000242297 -0.000157903 0.000161163 9 1 0.000010987 0.000008451 -0.000007920 10 1 0.000013849 0.000016048 -0.000009537 11 1 -0.000003518 0.000021082 -0.000013536 12 1 -0.000008689 0.000014266 -0.000025550 13 1 -0.000000324 -0.000029093 0.000039739 14 1 -0.000030792 -0.000013130 0.000012895 15 1 0.000000142 -0.000011074 0.000035000 16 1 0.000000612 -0.000031634 0.000036236 17 16 0.000674621 -0.000068943 0.000044067 18 8 -0.000076504 0.000275472 -0.000264176 19 8 -0.000133662 -0.000618305 0.000425478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674621 RMS 0.000172561 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038750393 at pt 96 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 6.04865 # 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 -0.500137 -1.433424 -0.190323 2 6 0 0.067216 -1.514659 1.203967 3 6 0 -1.587241 -0.356732 -0.217264 4 6 0 -1.099245 0.941704 0.313842 5 6 0 0.306123 0.856246 0.850296 6 6 0 0.478625 -0.345095 1.720459 7 6 0 -2.815902 -0.594344 -0.676495 8 6 0 -1.798565 2.079944 0.312967 9 1 0 -0.806735 -2.404797 -0.626658 10 1 0 0.140641 -2.478131 1.686251 11 1 0 0.946651 -0.220162 2.690043 12 1 0 0.659035 1.791350 1.320912 13 1 0 -2.803009 2.161843 -0.077458 14 1 0 -1.424573 3.012598 0.708449 15 1 0 -3.132519 -1.553953 -1.061842 16 1 0 -3.599179 0.151108 -0.703460 17 16 0 1.312257 0.481169 -0.693935 18 8 0 0.537178 -0.977167 -1.089539 19 8 0 2.684598 0.261246 -0.260258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507493 0.000000 3 C 1.530290 2.469397 0.000000 4 C 2.500869 2.861236 1.485311 0.000000 5 C 2.641123 2.409014 2.489141 1.506700 0.000000 6 C 2.406974 1.343093 2.832438 2.474691 1.493372 7 C 2.510615 3.563073 1.333027 2.507414 3.765945 8 C 3.779282 4.146829 2.502637 1.335904 2.493165 9 H 1.108131 2.215248 2.229655 3.488434 3.748899 10 H 2.241326 1.079939 3.333059 3.887942 3.441551 11 H 3.444083 2.158135 3.858975 3.343942 2.225668 12 H 3.745221 3.360598 3.467852 2.197189 1.104739 13 H 4.271054 4.837035 2.800153 2.131822 3.497429 14 H 4.629199 4.792393 3.497969 2.133109 2.768625 15 H 2.775519 3.920936 2.129445 3.500716 4.614064 16 H 3.518254 4.455952 2.131239 2.812403 4.261778 17 S 2.684039 3.022497 3.055549 2.653875 1.880861 18 O 1.446645 2.402069 2.378856 2.886074 2.679132 19 O 3.608232 3.485467 4.316520 3.887169 2.691561 6 7 8 9 10 6 C 0.000000 7 C 4.081840 0.000000 8 C 3.612124 3.027512 0.000000 9 H 3.376903 2.704991 4.688232 0.000000 10 H 2.159918 4.227572 5.140279 2.500489 0.000000 11 H 1.083859 5.062647 4.298509 4.341370 2.599168 12 H 2.180960 4.664372 2.671898 4.852748 4.316327 13 H 4.504039 2.820564 1.080762 5.014073 5.771057 14 H 3.990042 4.106568 1.079870 5.613591 5.792590 15 H 4.716237 1.081474 4.107887 2.514476 4.372607 16 H 4.769704 1.081642 2.827674 3.786329 5.158475 17 S 2.684577 4.265997 3.639663 3.580985 3.974346 18 O 2.880804 3.400045 4.094953 2.014569 3.180432 19 O 3.026088 5.582185 4.871858 4.408110 4.214831 11 12 13 14 15 11 H 0.000000 12 H 2.450188 0.000000 13 H 5.233828 3.752127 0.000000 14 H 4.472153 2.491582 1.800422 0.000000 15 H 5.700462 5.589674 3.858073 5.186945 0.000000 16 H 5.684916 4.992080 2.251404 3.861414 1.803730 17 S 3.475174 2.490559 4.487775 3.983096 4.902358 18 O 3.876334 3.672848 4.694096 4.795774 3.714852 19 O 3.457815 2.990689 5.810293 5.039208 6.146245 16 17 18 19 16 H 0.000000 17 S 4.922523 0.000000 18 O 4.304824 1.698233 0.000000 19 O 6.300349 1.455940 2.613960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6507703 0.9813840 0.8670628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1241763982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000007 0.000234 Rot= 1.000000 0.000058 -0.000151 -0.000165 Ang= 0.03 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) = -0.340373292100E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-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 0.000024788 0.000067404 -0.000082038 2 6 0.000075196 0.000089905 -0.000085243 3 6 -0.000105300 -0.000025685 -0.000020588 4 6 -0.000086398 0.000065121 -0.000052082 5 6 -0.000016249 0.000087774 -0.000111869 6 6 0.000010586 0.000093346 -0.000081385 7 6 -0.000006817 -0.000087664 0.000205165 8 6 -0.000111547 -0.000081437 0.000036129 9 1 0.000007421 0.000006886 -0.000006058 10 1 0.000010965 0.000009655 -0.000008758 11 1 -0.000000006 0.000009896 -0.000008104 12 1 -0.000006047 0.000006018 -0.000014201 13 1 0.000007988 -0.000016032 0.000017719 14 1 -0.000015253 -0.000006086 0.000000513 15 1 0.000002187 -0.000004156 0.000024621 16 1 0.000007140 -0.000022302 0.000025439 17 16 0.000445526 -0.000050703 0.000076725 18 8 -0.000058131 0.000194595 -0.000159372 19 8 -0.000186048 -0.000336533 0.000243388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445526 RMS 0.000106780 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056186701 at pt 145 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 = 0.30260 NET REACTION COORDINATE UP TO THIS POINT = 6.35125 # 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 -0.497921 -1.429709 -0.196324 2 6 0 0.072618 -1.510141 1.196917 3 6 0 -1.589699 -0.357787 -0.216098 4 6 0 -1.102170 0.942874 0.310021 5 6 0 0.304318 0.861423 0.844258 6 6 0 0.479346 -0.339576 1.714952 7 6 0 -2.822286 -0.602434 -0.660952 8 6 0 -1.805793 2.078437 0.311598 9 1 0 -0.801749 -2.401642 -0.633219 10 1 0 0.150010 -2.473844 1.678155 11 1 0 0.946606 -0.213626 2.684721 12 1 0 0.654620 1.797821 1.314164 13 1 0 -2.812023 2.156198 -0.075036 14 1 0 -1.433852 3.012785 0.704905 15 1 0 -3.138280 -1.564308 -1.041102 16 1 0 -3.609636 0.138936 -0.680380 17 16 0 1.319667 0.481796 -0.692767 18 8 0 0.533395 -0.966718 -1.099047 19 8 0 2.684470 0.242930 -0.244280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507683 0.000000 3 C 1.530159 2.467352 0.000000 4 C 2.500130 2.860768 1.485330 0.000000 5 C 2.641152 2.408811 2.489603 1.506735 0.000000 6 C 2.407575 1.343135 2.830235 2.473803 1.493701 7 C 2.510565 3.557539 1.333049 2.507901 3.766190 8 C 3.778306 4.146096 2.502068 1.335886 2.493475 9 H 1.108080 2.215556 2.229843 3.487942 3.748855 10 H 2.241362 1.079954 3.330537 3.887635 3.441395 11 H 3.444697 2.158325 3.855953 3.342779 2.226110 12 H 3.745247 3.360817 3.467754 2.196713 1.104702 13 H 4.269485 4.835396 2.798945 2.131671 3.497588 14 H 4.628599 4.792535 3.497611 2.133185 2.769298 15 H 2.775475 3.914272 2.129420 3.501034 4.614133 16 H 3.518199 4.450022 2.131300 2.813289 4.262105 17 S 2.684014 3.015602 3.065375 2.661479 1.880823 18 O 1.446679 2.403971 2.378639 2.882202 2.677874 19 O 3.595501 3.460069 4.316268 3.890477 2.689344 6 7 8 9 10 6 C 0.000000 7 C 4.076125 0.000000 8 C 3.610824 3.027571 0.000000 9 H 3.377459 2.705640 4.687418 0.000000 10 H 2.159841 4.219969 5.139640 2.500702 0.000000 11 H 1.083811 5.054627 4.296622 4.341991 2.599293 12 H 2.181701 4.663817 2.671613 4.852711 4.316740 13 H 4.501783 2.820187 1.080755 5.012651 5.769281 14 H 3.989843 4.106474 1.079831 5.613033 5.793007 15 H 4.709885 1.081465 4.107908 2.515327 4.362850 16 H 4.763020 1.081632 2.828345 3.786950 5.150170 17 S 2.679161 4.281629 3.650549 3.580246 3.965498 18 O 2.883543 3.403708 4.090805 2.014599 3.182964 19 O 3.006738 5.586825 4.882678 4.393034 4.183312 11 12 13 14 15 11 H 0.000000 12 H 2.451449 0.000000 13 H 5.230642 3.751790 0.000000 14 H 4.471686 2.491797 1.800390 0.000000 15 H 5.691431 5.589032 3.857705 5.186848 0.000000 16 H 5.675169 4.991391 2.252104 3.861613 1.803701 17 S 3.468460 2.490377 4.500675 3.992650 4.917435 18 O 3.880051 3.671643 4.689672 4.791737 3.720439 19 O 3.436228 2.994449 5.822428 5.053081 6.148613 16 17 18 19 16 H 0.000000 17 S 4.941228 0.000000 18 O 4.308417 1.697493 0.000000 19 O 6.310052 1.456326 2.611704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6585782 0.9800158 0.8654341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1731943500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000271 -0.000058 0.000139 Rot= 1.000000 0.000088 -0.000152 -0.000142 Ang= 0.03 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) = -0.340754171833E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001417 0.000035685 -0.000051095 2 6 0.000027208 0.000024058 -0.000041253 3 6 -0.000120767 -0.000035454 -0.000029673 4 6 -0.000028433 0.000005913 -0.000029062 5 6 0.000000066 0.000018258 -0.000030752 6 6 -0.000004269 0.000004521 -0.000028961 7 6 0.000065290 -0.000020961 0.000145304 8 6 -0.000016305 -0.000009653 -0.000040750 9 1 0.000003359 0.000006114 -0.000004548 10 1 0.000004086 0.000005052 -0.000006507 11 1 -0.000000581 0.000000630 -0.000002604 12 1 -0.000002572 -0.000000209 -0.000003688 13 1 0.000006614 -0.000003335 0.000000029 14 1 -0.000003595 -0.000001611 -0.000006514 15 1 0.000007373 0.000004408 0.000017521 16 1 0.000021590 -0.000018245 0.000017884 17 16 0.000239675 -0.000028984 0.000089460 18 8 -0.000016235 0.000100749 -0.000048233 19 8 -0.000183921 -0.000086937 0.000053442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239675 RMS 0.000056253 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 = 0.000000048 at pt 39 Maximum DWI gradient std dev = 0.123271028 at pt 295 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 = 0.29894 NET REACTION COORDINATE UP TO THIS POINT = 6.65019 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000725 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 -0.750347 -1.560549 0.090762 2 6 0 0.066167 -1.598794 1.202296 3 6 0 -1.612681 -0.375312 -0.159615 4 6 0 -1.104321 0.915470 0.378607 5 6 0 0.143112 0.825229 1.165983 6 6 0 0.520353 -0.368452 1.748150 7 6 0 -2.782399 -0.510128 -0.799954 8 6 0 -1.727860 2.088806 0.193322 9 1 0 -0.951712 -2.455912 -0.499433 10 1 0 0.476335 -2.534459 1.570647 11 1 0 1.264351 -0.387565 2.547412 12 1 0 0.565369 1.767580 1.520472 13 1 0 -2.647199 2.196570 -0.362015 14 1 0 -1.367474 3.023588 0.594903 15 1 0 -3.141016 -1.451427 -1.191798 16 1 0 -3.465360 0.309002 -0.976119 17 16 0 1.350309 0.372575 -0.776804 18 8 0 0.614385 -0.827428 -1.164445 19 8 0 2.708094 0.491180 -0.350269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379734 0.000000 3 C 1.486975 2.483997 0.000000 4 C 2.517701 2.893100 1.488029 0.000000 5 C 2.765196 2.425516 2.506256 1.477901 0.000000 6 C 2.404727 1.420557 2.861721 2.482673 1.380617 7 C 2.454790 3.648086 1.340317 2.497455 3.769178 8 C 3.779397 4.223146 2.491929 1.341585 2.458299 9 H 1.091124 2.160234 2.209356 3.487185 3.839028 10 H 2.154835 1.085997 3.466946 3.977618 3.400338 11 H 3.386744 2.170728 3.950375 3.465865 2.153228 12 H 3.853781 3.418028 3.486916 2.194951 1.091782 13 H 4.233083 4.920794 2.779527 2.137805 3.464273 14 H 4.652882 4.877568 3.490264 2.135461 2.727780 15 H 2.715173 4.004925 2.135236 3.495210 4.639805 16 H 3.464787 4.566932 2.137144 2.788834 4.228021 17 S 2.983688 3.074435 3.117621 2.766752 2.331661 18 O 1.993866 2.548923 2.484735 2.893553 2.895560 19 O 4.045357 3.709208 4.410924 3.904586 2.998291 6 7 8 9 10 6 C 0.000000 7 C 4.173856 0.000000 8 C 3.675605 2.975417 0.000000 9 H 3.402365 2.688458 4.662272 0.000000 10 H 2.173714 4.509658 5.303780 2.516092 0.000000 11 H 1.092117 5.253196 4.541749 4.297937 2.486804 12 H 2.148604 4.666892 2.668972 4.921325 4.303253 13 H 4.589719 2.745229 1.079442 4.953701 5.989514 14 H 4.049667 4.053984 1.079334 5.603155 5.936632 15 H 4.818895 1.080829 4.055714 2.506275 4.678599 16 H 4.875089 1.080946 2.748491 3.767016 5.487099 17 S 2.759228 4.225988 3.655368 3.657399 3.837343 18 O 2.950035 3.430987 3.979203 2.355177 3.227033 19 O 3.150959 5.599138 4.746114 4.701253 4.221985 11 12 13 14 15 11 H 0.000000 12 H 2.487535 0.000000 13 H 5.517494 3.748117 0.000000 14 H 4.730197 2.483972 1.799262 0.000000 15 H 5.875437 5.608538 3.773628 5.134540 0.000000 16 H 5.938910 4.960564 2.146957 3.773355 1.803005 17 S 3.411101 2.799937 4.413510 4.036805 4.865305 18 O 3.793918 3.734333 4.519555 4.674761 3.806987 19 O 3.354571 3.117715 5.620289 4.890470 6.220448 16 17 18 19 16 H 0.000000 17 S 4.820212 0.000000 18 O 4.239252 1.460087 0.000000 19 O 6.207771 1.428138 2.604847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5526050 0.9381639 0.8570987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4307055876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.008354 0.000050 -0.007851 Rot= 0.999999 -0.000732 0.000756 0.000749 Ang= -0.15 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) = 0.613173539261E-02 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.42D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.22D-09 Max=4.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002879638 -0.001169613 0.002437522 2 6 -0.000163467 -0.000287202 0.000266991 3 6 -0.000303932 -0.000332315 0.000440572 4 6 -0.000162892 -0.000153778 0.000252349 5 6 -0.001665430 0.000456619 0.002326482 6 6 0.000096133 0.000059256 0.000290350 7 6 0.000074761 0.000220290 -0.000189867 8 6 0.000116155 -0.000101300 -0.000173600 9 1 -0.000293760 -0.000123958 0.000241547 10 1 0.000103802 0.000077142 -0.000092602 11 1 0.000061851 -0.000024415 -0.000132903 12 1 -0.000127163 0.000030587 0.000158808 13 1 0.000044689 -0.000000067 -0.000073325 14 1 -0.000008367 -0.000008305 0.000008650 15 1 -0.000030072 0.000016748 0.000031577 16 1 0.000074646 0.000031703 -0.000117274 17 16 0.002377627 -0.000226754 -0.002308928 18 8 0.002401151 0.001032620 -0.003236507 19 8 0.000283905 0.000502741 -0.000129846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236507 RMS 0.000972439 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 = 0.000007857 at pt 15 Maximum DWI gradient std dev = 0.047233301 at pt 19 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 = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.30310 # 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 -0.768613 -1.568823 0.109559 2 6 0 0.063330 -1.601308 1.201616 3 6 0 -1.614417 -0.377051 -0.156477 4 6 0 -1.105606 0.914206 0.380502 5 6 0 0.132308 0.826018 1.182792 6 6 0 0.520596 -0.365142 1.749477 7 6 0 -2.782305 -0.508603 -0.801538 8 6 0 -1.727211 2.088255 0.191948 9 1 0 -0.970862 -2.462528 -0.482349 10 1 0 0.487174 -2.533013 1.565451 11 1 0 1.272968 -0.389912 2.540607 12 1 0 0.556641 1.769666 1.531274 13 1 0 -2.643776 2.196585 -0.368088 14 1 0 -1.367986 3.022950 0.594906 15 1 0 -3.143512 -1.450189 -1.190290 16 1 0 -3.460353 0.312639 -0.985414 17 16 0 1.355722 0.371113 -0.783101 18 8 0 0.627516 -0.820524 -1.180184 19 8 0 2.709795 0.493813 -0.350825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373234 0.000000 3 C 1.485423 2.481543 0.000000 4 C 2.520399 2.892827 1.488148 0.000000 5 C 2.774662 2.428378 2.508399 1.477794 0.000000 6 C 2.408368 1.427357 2.862007 2.480999 1.375050 7 C 2.451351 3.647501 1.340660 2.496583 3.770112 8 C 3.781524 4.223546 2.492360 1.341766 2.456181 9 H 1.090856 2.155688 2.206709 3.487836 3.847623 10 H 2.150879 1.086321 3.468414 3.977986 3.399330 11 H 3.386425 2.173384 3.951129 3.467620 2.150175 12 H 3.863040 3.422790 3.488609 2.195256 1.091774 13 H 4.233519 4.921014 2.779921 2.137955 3.462705 14 H 4.656092 4.878578 3.490747 2.135793 2.724519 15 H 2.709950 4.003484 2.135070 3.494398 4.641512 16 H 3.461840 4.567563 2.137823 2.787911 4.227515 17 S 3.012142 3.082179 3.126362 2.776159 2.359750 18 O 2.042686 2.569222 2.504179 2.906673 2.922326 19 O 4.070103 3.715290 4.415313 3.907538 3.017579 6 7 8 9 10 6 C 0.000000 7 C 4.175813 0.000000 8 C 3.673920 2.973870 0.000000 9 H 3.406540 2.683473 4.662227 0.000000 10 H 2.175924 4.515569 5.305292 2.514820 0.000000 11 H 1.092046 5.256354 4.545172 4.297530 2.482193 12 H 2.146233 4.667020 2.666697 4.929442 4.303375 13 H 4.589093 2.743193 1.079568 4.951669 5.992538 14 H 4.047091 4.052434 1.079386 5.604342 5.937365 15 H 4.821332 1.080826 4.054267 2.499284 4.684922 16 H 4.877189 1.080739 2.746411 3.761939 5.494326 17 S 2.766489 4.230545 3.661117 3.678718 3.834582 18 O 2.966769 3.444931 3.986036 2.395405 3.238954 19 O 3.153040 5.600995 4.745932 4.722762 4.215902 11 12 13 14 15 11 H 0.000000 12 H 2.489107 0.000000 13 H 5.521898 3.745999 0.000000 14 H 4.733711 2.480261 1.799411 0.000000 15 H 5.877846 5.609413 3.771566 5.133069 0.000000 16 H 5.943966 4.959122 2.144094 3.771101 1.802755 17 S 3.410725 2.819718 4.415945 4.043480 4.870940 18 O 3.800832 3.750482 4.523693 4.680307 3.823249 19 O 3.347509 3.131480 5.617869 4.890730 6.224552 16 17 18 19 16 H 0.000000 17 S 4.820678 0.000000 18 O 4.246489 1.451881 0.000000 19 O 6.205341 1.426685 2.598308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453721 0.9333865 0.8547992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0352355370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000030 -0.000018 0.000018 Rot= 1.000000 0.000031 -0.000008 0.000017 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) = 0.535361997959E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.36D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.00D-07 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.86D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004330849 -0.001793036 0.004079638 2 6 -0.000386928 -0.000432222 0.000223337 3 6 -0.000550167 -0.000470384 0.000811075 4 6 -0.000331447 -0.000294328 0.000542930 5 6 -0.002613836 0.000397383 0.003765373 6 6 0.000081928 0.000315031 0.000366345 7 6 0.000063528 0.000389254 -0.000380717 8 6 0.000169861 -0.000154625 -0.000345896 9 1 -0.000450969 -0.000181906 0.000382935 10 1 0.000176335 0.000072560 -0.000117740 11 1 0.000130152 -0.000039718 -0.000162247 12 1 -0.000202047 0.000041562 0.000248564 13 1 0.000080765 0.000000109 -0.000126504 14 1 -0.000011551 -0.000014974 0.000001282 15 1 -0.000052418 0.000031102 0.000034898 16 1 0.000121376 0.000060966 -0.000194207 17 16 0.003682686 -0.000597639 -0.003859490 18 8 0.003877759 0.001796713 -0.005101539 19 8 0.000545824 0.000874152 -0.000168036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005101539 RMS 0.001552689 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 = 0.000004743 at pt 14 Maximum DWI gradient std dev = 0.026438509 at pt 25 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 = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60619 # 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 -0.786506 -1.576521 0.127902 2 6 0 0.060906 -1.603539 1.201531 3 6 0 -1.616773 -0.378881 -0.152694 4 6 0 -1.107328 0.912788 0.383062 5 6 0 0.121343 0.826705 1.199326 6 6 0 0.520904 -0.362523 1.750942 7 6 0 -2.782262 -0.506879 -0.803403 8 6 0 -1.726522 2.087638 0.190316 9 1 0 -0.992310 -2.469986 -0.462876 10 1 0 0.496903 -2.531759 1.560810 11 1 0 1.281007 -0.392001 2.534398 12 1 0 0.546443 1.771471 1.543768 13 1 0 -2.639839 2.196635 -0.375069 14 1 0 -1.368448 3.022272 0.594566 15 1 0 -3.146281 -1.448641 -1.189094 16 1 0 -3.454771 0.316740 -0.995747 17 16 0 1.361511 0.369891 -0.789553 18 8 0 0.640150 -0.814375 -1.196483 19 8 0 2.711817 0.496773 -0.351260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368033 0.000000 3 C 1.484055 2.479581 0.000000 4 C 2.522834 2.892501 1.488280 0.000000 5 C 2.783457 2.430997 2.510467 1.477609 0.000000 6 C 2.411923 1.433029 2.862476 2.479648 1.370472 7 C 2.448368 3.647743 1.340958 2.495708 3.770980 8 C 3.783330 4.224008 2.492673 1.341948 2.454110 9 H 1.090713 2.151800 2.204289 3.488839 3.856334 10 H 2.147753 1.086631 3.469669 3.978134 3.398676 11 H 3.386579 2.175547 3.951932 3.469130 2.147670 12 H 3.871754 3.426889 3.490202 2.195344 1.091758 13 H 4.233736 4.921484 2.780179 2.138133 3.461148 14 H 4.658897 4.879506 3.491118 2.136080 2.721346 15 H 2.705433 4.003140 2.134925 3.493616 4.643179 16 H 3.459286 4.568969 2.138425 2.786911 4.226937 17 S 3.040431 3.090374 3.136307 2.786562 2.387956 18 O 2.090505 2.590130 2.524451 2.920913 2.949950 19 O 4.094681 3.721532 4.420735 3.911287 3.037059 6 7 8 9 10 6 C 0.000000 7 C 4.178089 0.000000 8 C 3.672842 2.972135 0.000000 9 H 3.410603 2.678372 4.662367 0.000000 10 H 2.177685 4.521345 5.306666 2.513339 0.000000 11 H 1.091983 5.259683 4.548468 4.297632 2.478156 12 H 2.144179 4.666945 2.664239 4.938051 4.303549 13 H 4.589064 2.740938 1.079670 4.949688 5.995371 14 H 4.045206 4.050690 1.079433 5.605761 5.938048 15 H 4.824077 1.080825 4.052623 2.492013 4.691258 16 H 4.879722 1.080561 2.744024 3.756795 5.501422 17 S 2.774377 4.235537 3.666980 3.702984 3.832926 18 O 2.984243 3.458609 3.993248 2.438064 3.251552 19 O 3.155589 5.603272 4.745841 4.747070 4.211159 11 12 13 14 15 11 H 0.000000 12 H 2.490290 0.000000 13 H 5.526216 3.743674 0.000000 14 H 4.737069 2.476347 1.799528 0.000000 15 H 5.880626 5.610158 3.769238 5.131393 0.000000 16 H 5.949103 4.957327 2.140878 3.768519 1.802531 17 S 3.411101 2.841329 4.418097 4.050134 4.877179 18 O 3.809012 3.768867 4.527607 4.686382 3.839194 19 O 3.341281 3.147194 5.615186 4.890940 6.229279 16 17 18 19 16 H 0.000000 17 S 4.820986 0.000000 18 O 4.253010 1.445143 0.000000 19 O 6.202788 1.425317 2.593321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378628 0.9283425 0.8523491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6191490241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000078 -0.000023 0.000048 Rot= 1.000000 0.000039 0.000002 0.000024 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) = 0.431122815928E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004962970 -0.001979633 0.004830504 2 6 -0.000435932 -0.000464673 0.000316456 3 6 -0.000833362 -0.000563676 0.001170844 4 6 -0.000548998 -0.000403572 0.000858549 5 6 -0.003121054 0.000332045 0.004451479 6 6 0.000097284 0.000308627 0.000463781 7 6 0.000039977 0.000526097 -0.000548612 8 6 0.000205285 -0.000199876 -0.000500612 9 1 -0.000566472 -0.000213397 0.000505313 10 1 0.000186490 0.000064544 -0.000117167 11 1 0.000150799 -0.000041735 -0.000161364 12 1 -0.000274936 0.000042078 0.000335455 13 1 0.000110065 0.000000509 -0.000173219 14 1 -0.000011661 -0.000018620 -0.000011066 15 1 -0.000069159 0.000045310 0.000028370 16 1 0.000157530 0.000085441 -0.000254968 17 16 0.004612611 -0.000634537 -0.004811968 18 8 0.004464793 0.001939026 -0.006248022 19 8 0.000799709 0.001176043 -0.000133752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006248022 RMS 0.001861624 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 = 0.000003335 at pt 67 Maximum DWI gradient std dev = 0.014788323 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.90932 # 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 -0.803804 -1.583511 0.145738 2 6 0 0.058849 -1.605495 1.202045 3 6 0 -1.619850 -0.380792 -0.148147 4 6 0 -1.109609 0.911190 0.386429 5 6 0 0.110283 0.827179 1.215539 6 6 0 0.521258 -0.360591 1.752608 7 6 0 -2.782283 -0.504933 -0.805590 8 6 0 -1.725793 2.086949 0.188370 9 1 0 -1.015676 -2.478031 -0.441177 10 1 0 0.505257 -2.530779 1.556898 11 1 0 1.288315 -0.393830 2.529009 12 1 0 0.534637 1.772923 1.558120 13 1 0 -2.635349 2.196687 -0.383060 14 1 0 -1.368797 3.021583 0.593676 15 1 0 -3.149270 -1.446696 -1.188446 16 1 0 -3.448592 0.321344 -1.007115 17 16 0 1.367702 0.368867 -0.796252 18 8 0 0.652214 -0.808969 -1.213292 19 8 0 2.714186 0.500107 -0.351528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363979 0.000000 3 C 1.482846 2.478093 0.000000 4 C 2.524873 2.892098 1.488401 0.000000 5 C 2.791318 2.433256 2.512408 1.477368 0.000000 6 C 2.415234 1.437613 2.863149 2.478628 1.366799 7 C 2.445964 3.648818 1.341228 2.494825 3.771793 8 C 3.784727 4.224527 2.492833 1.342132 2.452197 9 H 1.090654 2.148511 2.202113 3.490069 3.864829 10 H 2.145304 1.086900 3.470692 3.978058 3.398296 11 H 3.387076 2.177281 3.952817 3.470413 2.145653 12 H 3.879677 3.430288 3.491654 2.195219 1.091728 13 H 4.233684 4.922180 2.780256 2.138340 3.459706 14 H 4.661197 4.880383 3.491345 2.136325 2.718418 15 H 2.701847 4.003959 2.134829 3.492861 4.644818 16 H 3.457231 4.571131 2.138953 2.785808 4.226304 17 S 3.068316 3.099096 3.147617 2.798199 2.416290 18 O 2.137023 2.611588 2.545612 2.936337 2.978236 19 O 4.118857 3.727997 4.427326 3.915990 3.056630 6 7 8 9 10 6 C 0.000000 7 C 4.180741 0.000000 8 C 3.672401 2.970181 0.000000 9 H 3.414442 2.673353 4.662579 0.000000 10 H 2.179054 4.526956 5.307906 2.511638 0.000000 11 H 1.091916 5.263237 4.551671 4.298171 2.474820 12 H 2.142401 4.666659 2.661649 4.946844 4.303802 13 H 4.589653 2.738407 1.079753 4.947697 5.997982 14 H 4.044073 4.048729 1.079472 5.607261 5.938737 15 H 4.827235 1.080822 4.050747 2.484811 4.697629 16 H 4.882706 1.080423 2.741273 3.751782 5.508330 17 S 2.783031 4.240989 3.673009 3.729799 3.832633 18 O 3.002458 3.471949 4.000739 2.482698 3.264994 19 O 3.158657 5.606019 4.745837 4.773805 4.208055 11 12 13 14 15 11 H 0.000000 12 H 2.491079 0.000000 13 H 5.530467 3.741199 0.000000 14 H 4.740337 2.472320 1.799617 0.000000 15 H 5.883890 5.610770 3.766564 5.129480 0.000000 16 H 5.954321 4.955162 2.137223 3.765551 1.802343 17 S 3.412531 2.865037 4.419963 4.056751 4.883965 18 O 3.818610 3.789553 4.531150 4.692840 3.854684 19 O 3.336124 3.165003 5.612210 4.891012 6.234628 16 17 18 19 16 H 0.000000 17 S 4.821142 0.000000 18 O 4.258723 1.439841 0.000000 19 O 6.200127 1.424086 2.589989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300992 0.9230211 0.8497583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1832177678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000126 -0.000026 0.000077 Rot= 1.000000 0.000048 0.000015 0.000032 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) = 0.314376164471E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-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 -0.005050879 -0.001919438 0.005059957 2 6 -0.000430632 -0.000443391 0.000413816 3 6 -0.001087989 -0.000605168 0.001459023 4 6 -0.000758359 -0.000477849 0.001146010 5 6 -0.003309216 0.000213174 0.004656046 6 6 0.000103683 0.000233893 0.000527514 7 6 0.000020013 0.000622622 -0.000678987 8 6 0.000227929 -0.000233671 -0.000624807 9 1 -0.000628166 -0.000219399 0.000587476 10 1 0.000169772 0.000051353 -0.000102209 11 1 0.000149797 -0.000038474 -0.000144364 12 1 -0.000325338 0.000034521 0.000394450 13 1 0.000131354 -0.000000829 -0.000205755 14 1 -0.000008326 -0.000019453 -0.000028129 15 1 -0.000076966 0.000058198 0.000012319 16 1 0.000182503 0.000099760 -0.000290927 17 16 0.005143085 -0.000616224 -0.005323867 18 8 0.004570666 0.001868525 -0.006778159 19 8 0.000977069 0.001391850 -0.000079408 ------------------------------------------------------------------- Cartesian Forces: Max 0.006778159 RMS 0.001987886 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 = 0.000002201 at pt 45 Maximum DWI gradient std dev = 0.010100560 at pt 47 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.21247 # 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 -0.820438 -1.589804 0.163115 2 6 0 0.057056 -1.607225 1.203062 3 6 0 -1.623618 -0.382755 -0.142872 4 6 0 -1.112460 0.909430 0.390595 5 6 0 0.099216 0.827362 1.231376 6 6 0 0.521630 -0.359234 1.754435 7 6 0 -2.782342 -0.502794 -0.808086 8 6 0 -1.725016 2.086192 0.186125 9 1 0 -1.040362 -2.486348 -0.417714 10 1 0 0.512305 -2.530080 1.553701 11 1 0 1.294944 -0.395436 2.524373 12 1 0 0.521531 1.773978 1.573956 13 1 0 -2.630377 2.196691 -0.391910 14 1 0 -1.368947 3.020924 0.592105 15 1 0 -3.152320 -1.444353 -1.188538 16 1 0 -3.441910 0.326340 -1.019256 17 16 0 1.374235 0.367952 -0.803184 18 8 0 0.663778 -0.804117 -1.230445 19 8 0 2.716826 0.503797 -0.351652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360804 0.000000 3 C 1.481788 2.477000 0.000000 4 C 2.526499 2.891612 1.488494 0.000000 5 C 2.798149 2.435116 2.514179 1.477094 0.000000 6 C 2.418211 1.441291 2.863986 2.477865 1.363830 7 C 2.444154 3.650570 1.341477 2.493937 3.772545 8 C 3.785729 4.225077 2.492834 1.342312 2.450516 9 H 1.090651 2.145717 2.200189 3.491400 3.872830 10 H 2.143374 1.087135 3.471532 3.977802 3.398081 11 H 3.387757 2.178683 3.953778 3.471495 2.144024 12 H 3.886694 3.433050 3.492945 2.194929 1.091693 13 H 4.233377 4.923008 2.780130 2.138557 3.458438 14 H 4.663016 4.881241 3.491430 2.136539 2.715858 15 H 2.699222 4.005792 2.134792 3.492132 4.646413 16 H 3.455681 4.573853 2.139404 2.784602 4.225629 17 S 3.095664 3.108265 3.160173 2.811042 2.444620 18 O 2.182249 2.633449 2.567594 2.952801 3.006829 19 O 4.142509 3.734692 4.434976 3.921594 3.076127 6 7 8 9 10 6 C 0.000000 7 C 4.183700 0.000000 8 C 3.672482 2.968037 0.000000 9 H 3.417991 2.668589 4.662778 0.000000 10 H 2.180127 4.532398 5.309034 2.509814 0.000000 11 H 1.091847 5.266979 4.554782 4.299005 2.472132 12 H 2.140833 4.666197 2.659047 4.955466 4.304116 13 H 4.590718 2.735601 1.079820 4.945672 6.000352 14 H 4.043607 4.046580 1.079504 5.608721 5.939480 15 H 4.830784 1.080814 4.048659 2.477961 4.704058 16 H 4.886002 1.080318 2.738201 3.747065 5.514985 17 S 2.792338 4.246805 3.679191 3.758444 3.833592 18 O 3.021198 3.484957 4.008353 2.528741 3.279233 19 O 3.162168 5.609136 4.745855 4.802270 4.206506 11 12 13 14 15 11 H 0.000000 12 H 2.491549 0.000000 13 H 5.534616 3.738695 0.000000 14 H 4.743573 2.468362 1.799681 0.000000 15 H 5.887622 5.611257 3.763540 5.127359 0.000000 16 H 5.959534 4.952703 2.133157 3.762239 1.802185 17 S 3.414921 2.890469 4.421578 4.063267 4.891078 18 O 3.829367 3.812017 4.534252 4.699425 3.869659 19 O 3.331949 3.184438 5.608929 4.890822 6.240395 16 17 18 19 16 H 0.000000 17 S 4.821169 0.000000 18 O 4.263708 1.435635 0.000000 19 O 6.197355 1.422985 2.588034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221960 0.9174835 0.8470629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7342409503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000163 -0.000027 0.000097 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.194009640433E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=3.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004847180 -0.001744253 0.004988820 2 6 -0.000410113 -0.000402355 0.000496516 3 6 -0.001288614 -0.000610612 0.001664210 4 6 -0.000935322 -0.000519128 0.001376198 5 6 -0.003294686 0.000082536 0.004572543 6 6 0.000098947 0.000140273 0.000561699 7 6 0.000011432 0.000677361 -0.000767544 8 6 0.000243676 -0.000256100 -0.000711873 9 1 -0.000645152 -0.000206820 0.000630879 10 1 0.000142355 0.000038060 -0.000082725 11 1 0.000138443 -0.000033554 -0.000123099 12 1 -0.000352912 0.000022409 0.000424867 13 1 0.000144466 -0.000003557 -0.000223705 14 1 -0.000002098 -0.000018314 -0.000046983 15 1 -0.000076426 0.000068008 -0.000008977 16 1 0.000196440 0.000105563 -0.000305288 17 16 0.005377947 -0.000594046 -0.005527510 18 8 0.004424390 0.001724636 -0.006890698 19 8 0.001074407 0.001529894 -0.000027328 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890698 RMS 0.002001962 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= -0.0004041156 Current lowest Hessian eigenvalue = 0.0000625457 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001371 at pt 45 Maximum DWI gradient std dev = 0.007789074 at pt 47 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.51564 # 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 -0.836422 -1.595453 0.180090 2 6 0 0.055421 -1.608778 1.204504 3 6 0 -1.628025 -0.384743 -0.136931 4 6 0 -1.115863 0.907535 0.395512 5 6 0 0.088211 0.827227 1.246809 6 6 0 0.521985 -0.358351 1.756392 7 6 0 -2.782409 -0.500511 -0.810856 8 6 0 -1.724181 2.085379 0.183616 9 1 0 -1.065807 -2.494662 -0.392971 10 1 0 0.518171 -2.529648 1.551158 11 1 0 1.300978 -0.396863 2.520374 12 1 0 0.507470 1.774623 1.590870 13 1 0 -2.625013 2.196606 -0.401417 14 1 0 -1.368812 3.020327 0.589773 15 1 0 -3.155266 -1.441649 -1.189496 16 1 0 -3.434833 0.331598 -1.031897 17 16 0 1.381058 0.367085 -0.810328 18 8 0 0.674926 -0.799660 -1.247820 19 8 0 2.719664 0.507813 -0.351657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358302 0.000000 3 C 1.480864 2.476227 0.000000 4 C 2.527735 2.891056 1.488552 0.000000 5 C 2.803964 2.436593 2.515765 1.476804 0.000000 6 C 2.420830 1.444240 2.864945 2.477298 1.361407 7 C 2.442895 3.652836 1.341707 2.493048 3.773239 8 C 3.786377 4.225634 2.492689 1.342485 2.449100 9 H 1.090685 2.143331 2.198500 3.492729 3.880152 10 H 2.141838 1.087340 3.472235 3.977412 3.397955 11 H 3.388513 2.179831 3.954804 3.472408 2.142701 12 H 3.892783 3.435262 3.494066 2.194524 1.091657 13 H 4.232838 4.923886 2.779802 2.138769 3.457374 14 H 4.664409 4.882105 3.491389 2.136729 2.713725 15 H 2.697491 4.008450 2.134808 3.491429 4.647958 16 H 3.454588 4.576944 2.139781 2.783310 4.224924 17 S 3.122451 3.117836 3.173845 2.825022 2.472852 18 O 2.226295 2.655627 2.590331 2.970182 3.035485 19 O 4.165601 3.741630 4.443553 3.928016 3.095427 6 7 8 9 10 6 C 0.000000 7 C 4.186883 0.000000 8 C 3.672968 2.965746 0.000000 9 H 3.421209 2.664204 4.662904 0.000000 10 H 2.180978 4.537657 5.310064 2.507957 0.000000 11 H 1.091779 5.270852 4.557800 4.300001 2.470007 12 H 2.139435 4.665600 2.656539 4.963629 4.304467 13 H 4.592117 2.732554 1.079877 4.943600 6.002468 14 H 4.043708 4.044295 1.079527 5.610054 5.940302 15 H 4.834662 1.080801 4.046401 2.471664 4.710527 16 H 4.889477 1.080242 2.734876 3.742760 5.521335 17 S 2.802199 4.252902 3.685507 3.788262 3.835656 18 O 3.040301 3.497656 4.015989 2.575646 3.294193 19 O 3.166056 5.612521 4.745839 4.831807 4.206358 11 12 13 14 15 11 H 0.000000 12 H 2.491783 0.000000 13 H 5.538623 3.736272 0.000000 14 H 4.746808 2.464632 1.799727 0.000000 15 H 5.891758 5.611637 3.760203 5.125080 0.000000 16 H 5.964661 4.950048 2.128747 3.758659 1.802054 17 S 3.418129 2.917202 4.423003 4.069614 4.898318 18 O 3.841024 3.835769 4.536916 4.705945 3.884060 19 O 3.328614 3.204999 5.605361 4.890261 6.246373 16 17 18 19 16 H 0.000000 17 S 4.821115 0.000000 18 O 4.268078 1.432241 0.000000 19 O 6.194482 1.421988 2.587188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142342 0.9117845 0.8442895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2775089369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000187 -0.000027 0.000108 Rot= 1.000000 0.000061 0.000037 0.000043 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) = 0.753310185303E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004511222 -0.001533734 0.004761029 2 6 -0.000397157 -0.000359698 0.000557199 3 6 -0.001427639 -0.000592158 0.001788659 4 6 -0.001067977 -0.000531616 0.001536609 5 6 -0.003159588 -0.000036512 0.004332157 6 6 0.000081707 0.000055527 0.000572085 7 6 0.000015141 0.000693186 -0.000814631 8 6 0.000255573 -0.000268316 -0.000759709 9 1 -0.000629927 -0.000183497 0.000641981 10 1 0.000113377 0.000026534 -0.000063727 11 1 0.000123459 -0.000028721 -0.000103256 12 1 -0.000360689 0.000009131 0.000431279 13 1 0.000150324 -0.000006987 -0.000228727 14 1 0.000005983 -0.000016183 -0.000064674 15 1 -0.000069456 0.000073834 -0.000031033 16 1 0.000201111 0.000104498 -0.000303031 17 16 0.005404864 -0.000578577 -0.005523119 18 8 0.004166866 0.001571608 -0.006742426 19 8 0.001105250 0.001601683 0.000013335 ------------------------------------------------------------------- Cartesian Forces: Max 0.006742426 RMS 0.001950520 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 = 0.000000812 at pt 45 Maximum DWI gradient std dev = 0.006325080 at pt 47 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81882 # 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 -0.851822 -1.600536 0.196723 2 6 0 0.053834 -1.610204 1.206314 3 6 0 -1.633003 -0.386736 -0.130400 4 6 0 -1.119776 0.905537 0.401100 5 6 0 0.077321 0.826783 1.261825 6 6 0 0.522281 -0.357850 1.758454 7 6 0 -2.782454 -0.498143 -0.813849 8 6 0 -1.723276 2.084519 0.180898 9 1 0 -1.091551 -2.502766 -0.367387 10 1 0 0.522989 -2.529454 1.549195 11 1 0 1.306501 -0.398158 2.516879 12 1 0 0.492790 1.774864 1.608474 13 1 0 -2.619352 2.196411 -0.411359 14 1 0 -1.368323 3.019808 0.586674 15 1 0 -3.157962 -1.438660 -1.191354 16 1 0 -3.427470 0.336979 -1.044791 17 16 0 1.388125 0.366232 -0.817658 18 8 0 0.685758 -0.795474 -1.265336 19 8 0 2.722637 0.512120 -0.351571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356311 0.000000 3 C 1.480055 2.475701 0.000000 4 C 2.528630 2.890447 1.488578 0.000000 5 C 2.808848 2.437733 2.517167 1.476513 0.000000 6 C 2.423103 1.446613 2.865982 2.476875 1.359407 7 C 2.442103 3.655444 1.341921 2.492171 3.773880 8 C 3.786728 4.226177 2.492420 1.342646 2.447949 9 H 1.090738 2.141287 2.197024 3.493980 3.886707 10 H 2.140601 1.087518 3.472835 3.976929 3.397872 11 H 3.389276 2.180782 3.955869 3.473178 2.141617 12 H 3.897993 3.437019 3.495024 2.194049 1.091621 13 H 4.232107 4.924744 2.779293 2.138965 3.456511 14 H 4.665449 4.882980 3.491246 2.136903 2.712023 15 H 2.696524 4.011717 2.134869 3.490755 4.649449 16 H 3.453880 4.580226 2.140090 2.781961 4.224209 17 S 3.148731 3.127794 3.188495 2.840034 2.500913 18 O 2.269338 2.678090 2.613771 2.988378 3.064059 19 O 4.188162 3.748836 4.452916 3.935153 3.114443 6 7 8 9 10 6 C 0.000000 7 C 4.190191 0.000000 8 C 3.673742 2.963363 0.000000 9 H 3.424079 2.660263 4.662926 0.000000 10 H 2.181663 4.542704 5.310997 2.506140 0.000000 11 H 1.091712 5.274780 4.560706 4.301048 2.468345 12 H 2.138185 4.664915 2.654206 4.971145 4.304832 13 H 4.593713 2.729325 1.079926 4.941495 6.004322 14 H 4.044258 4.041931 1.079542 5.611209 5.941197 15 H 4.838771 1.080782 4.044031 2.466029 4.716974 16 H 4.893006 1.080189 2.731389 3.738924 5.527326 17 S 2.812531 4.259212 3.691943 3.818728 3.838679 18 O 3.059664 3.510092 4.023605 2.622973 3.309799 19 O 3.170271 5.616081 4.745746 4.861874 4.207438 11 12 13 14 15 11 H 0.000000 12 H 2.491856 0.000000 13 H 5.542444 3.734014 0.000000 14 H 4.750038 2.461240 1.799758 0.000000 15 H 5.896191 5.611930 3.756625 5.122707 0.000000 16 H 5.969623 4.947299 2.124094 3.754908 1.801946 17 S 3.422001 2.944824 4.424309 4.075736 4.905527 18 O 3.853353 3.860396 4.539208 4.712278 3.897865 19 O 3.325966 3.226224 5.601541 4.889249 6.252378 16 17 18 19 16 H 0.000000 17 S 4.821038 0.000000 18 O 4.271971 1.429438 0.000000 19 O 6.191530 1.421071 2.587207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062673 0.9059708 0.8414548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8168254891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386415399930E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004133212 -0.001327969 0.004459910 2 6 -0.000399789 -0.000322013 0.000598170 3 6 -0.001508289 -0.000559223 0.001843022 4 6 -0.001153745 -0.000521226 0.001627666 5 6 -0.002958801 -0.000132156 0.004015021 6 6 0.000052487 -0.000011557 0.000565210 7 6 0.000027881 0.000675790 -0.000824046 8 6 0.000264480 -0.000271975 -0.000770203 9 1 -0.000594809 -0.000156108 0.000629398 10 1 0.000086537 0.000017358 -0.000047049 11 1 0.000107849 -0.000024627 -0.000086798 12 1 -0.000353470 -0.000003141 0.000420186 13 1 0.000150364 -0.000010337 -0.000223517 14 1 0.000014696 -0.000013936 -0.000078884 15 1 -0.000058542 0.000075539 -0.000050198 16 1 0.000198745 0.000098424 -0.000289545 17 16 0.005293303 -0.000562227 -0.005382625 18 8 0.003875242 0.001429525 -0.006446886 19 8 0.001089074 0.001619860 0.000041165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006446886 RMS 0.001862635 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 = 0.000000455 at pt 45 Maximum DWI gradient std dev = 0.005506896 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.12202 # 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 -0.866728 -1.605139 0.213069 2 6 0 0.052191 -1.611541 1.208454 3 6 0 -1.638476 -0.388718 -0.123365 4 6 0 -1.124139 0.903471 0.407260 5 6 0 0.066585 0.826063 1.276420 6 6 0 0.522471 -0.357657 1.760599 7 6 0 -2.782456 -0.495754 -0.817003 8 6 0 -1.722298 2.083625 0.178040 9 1 0 -1.117262 -2.510534 -0.341313 10 1 0 0.526867 -2.529469 1.547753 11 1 0 1.311576 -0.399359 2.513767 12 1 0 0.477780 1.774727 1.626441 13 1 0 -2.613485 2.196104 -0.421517 14 1 0 -1.367432 3.019366 0.582872 15 1 0 -3.160305 -1.435490 -1.194054 16 1 0 -3.419921 0.342350 -1.057740 17 16 0 1.395401 0.365379 -0.825149 18 8 0 0.696377 -0.791471 -1.282957 19 8 0 2.725698 0.516673 -0.351414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354712 0.000000 3 C 1.479346 2.475357 0.000000 4 C 2.529248 2.889801 1.488575 0.000000 5 C 2.812923 2.438594 2.518397 1.476230 0.000000 6 C 2.425064 1.448534 2.867050 2.476549 1.357739 7 C 2.441680 3.658235 1.342118 2.491318 3.774474 8 C 3.786847 4.226679 2.492057 1.342795 2.447039 9 H 1.090801 2.139530 2.195739 3.495116 3.892484 10 H 2.139596 1.087673 3.473350 3.976383 3.397805 11 H 3.390004 2.181577 3.956941 3.473823 2.140722 12 H 3.902412 3.438408 3.495834 2.193544 1.091586 13 H 4.231231 4.925525 2.778640 2.139141 3.455832 14 H 4.666209 4.883849 3.491027 2.137064 2.710718 15 H 2.696159 4.015367 2.134964 3.490117 4.650880 16 H 3.453471 4.583545 2.140341 2.780592 4.223506 17 S 3.174597 3.138147 3.203992 2.855951 2.528750 18 O 2.311590 2.700856 2.637878 3.007315 3.092486 19 O 4.210255 3.756345 4.462931 3.942898 3.133121 6 7 8 9 10 6 C 0.000000 7 C 4.193525 0.000000 8 C 3.674689 2.960953 0.000000 9 H 3.426607 2.656782 4.662842 0.000000 10 H 2.182221 4.547492 5.311826 2.504414 0.000000 11 H 1.091645 5.278676 4.563466 4.302069 2.467047 12 H 2.137067 4.664188 2.652099 4.977919 4.305195 13 H 4.595383 2.725997 1.079970 4.939388 6.005903 14 H 4.045128 4.039556 1.079551 5.612174 5.942132 15 H 4.842988 1.080759 4.041618 2.461079 4.723297 16 H 4.896478 1.080154 2.727841 3.735565 5.532907 17 S 2.823275 4.265689 3.698486 3.849473 3.842546 18 O 3.079232 3.522335 4.031213 2.670423 3.326002 19 O 3.174785 5.619746 4.745558 4.892078 4.209593 11 12 13 14 15 11 H 0.000000 12 H 2.491829 0.000000 13 H 5.546028 3.731972 0.000000 14 H 4.753222 2.458246 1.799780 0.000000 15 H 5.900782 5.612161 3.752905 5.120313 0.000000 16 H 5.974350 4.944553 2.119321 3.751098 1.801859 17 S 3.426399 2.972976 4.425567 4.081595 4.912603 18 O 3.866179 3.885583 4.541241 4.718380 3.911094 19 O 3.323872 3.247729 5.597524 4.887747 6.258275 16 17 18 19 16 H 0.000000 17 S 4.820990 0.000000 18 O 4.275533 1.427068 0.000000 19 O 6.188531 1.420213 2.587886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983270 0.9000779 0.8385671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3545917010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 0.000052 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146300964047E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003758507 -0.001143507 0.004131436 2 6 -0.000418513 -0.000290577 0.000624520 3 6 -0.001538904 -0.000518403 0.001840462 4 6 -0.001195990 -0.000494364 0.001657051 5 6 -0.002726800 -0.000201644 0.003667374 6 6 0.000013117 -0.000060546 0.000547215 7 6 0.000044717 0.000632539 -0.000801459 8 6 0.000269813 -0.000268875 -0.000747900 9 1 -0.000549415 -0.000128914 0.000601271 10 1 0.000062729 0.000010370 -0.000032752 11 1 0.000092673 -0.000021328 -0.000073676 12 1 -0.000336016 -0.000013312 0.000397622 13 1 0.000146064 -0.000013015 -0.000210953 14 1 0.000022933 -0.000012152 -0.000088251 15 1 -0.000046072 0.000073585 -0.000064191 16 1 0.000191485 0.000088994 -0.000269406 17 16 0.005093630 -0.000537014 -0.005157193 18 8 0.003589430 0.001301859 -0.006079255 19 8 0.001043627 0.001596305 0.000058085 ------------------------------------------------------------------- Cartesian Forces: Max 0.006079255 RMS 0.001755973 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005155397 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.42522 # 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 -0.881232 -1.609345 0.229173 2 6 0 0.050390 -1.612821 1.210907 3 6 0 -1.644367 -0.390674 -0.115915 4 6 0 -1.128885 0.901369 0.413885 5 6 0 0.056033 0.825105 1.290589 6 6 0 0.522502 -0.357711 1.762815 7 6 0 -2.782403 -0.493412 -0.820246 8 6 0 -1.721246 2.082708 0.175121 9 1 0 -1.142729 -2.517898 -0.315014 10 1 0 0.529869 -2.529664 1.546803 11 1 0 1.316232 -0.400500 2.510951 12 1 0 0.462683 1.774244 1.644503 13 1 0 -2.607495 2.195701 -0.431687 14 1 0 -1.366121 3.018986 0.578489 15 1 0 -3.162239 -1.432250 -1.197465 16 1 0 -3.412269 0.347589 -1.070595 17 16 0 1.402855 0.364531 -0.832780 18 8 0 0.706890 -0.787591 -1.300680 19 8 0 2.728814 0.521429 -0.351206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353414 0.000000 3 C 1.478723 2.475136 0.000000 4 C 2.529652 2.889132 1.488551 0.000000 5 C 2.816313 2.439234 2.519471 1.475960 0.000000 6 C 2.426749 1.450101 2.868107 2.476283 1.356335 7 C 2.441524 3.661062 1.342298 2.490506 3.775028 8 C 3.786793 4.227112 2.491632 1.342930 2.446335 9 H 1.090866 2.138020 2.194622 3.496123 3.897520 10 H 2.138771 1.087809 3.473790 3.975797 3.397741 11 H 3.390672 2.182245 3.957987 3.474356 2.139974 12 H 3.906141 3.439506 3.496512 2.193039 1.091551 13 H 4.230260 4.926186 2.777888 2.139293 3.455307 14 H 4.666754 4.884679 3.490759 2.137213 2.709746 15 H 2.696229 4.019184 2.135080 3.489521 4.652240 16 H 3.453280 4.586770 2.140543 2.779243 4.222835 17 S 3.200154 3.148926 3.220216 2.872643 2.556316 18 O 2.353266 2.723979 2.662635 3.026944 3.120750 19 O 4.231958 3.764196 4.473478 3.951147 3.151423 6 7 8 9 10 6 C 0.000000 7 C 4.196787 0.000000 8 C 3.675707 2.958582 0.000000 9 H 3.428815 2.653740 4.662670 0.000000 10 H 2.182680 4.551966 5.312533 2.502815 0.000000 11 H 1.091579 5.282453 4.566037 4.303015 2.466026 12 H 2.136073 4.663458 2.650241 4.983928 4.305541 13 H 4.597025 2.722665 1.080009 4.937325 6.007208 14 H 4.046185 4.037234 1.079554 5.612962 5.943057 15 H 4.847186 1.080734 4.039231 2.456781 4.729374 16 H 4.899805 1.080134 2.724336 3.732658 5.538033 17 S 2.834390 4.272308 3.705132 3.880268 3.847192 18 O 3.098999 3.534477 4.038867 2.717828 3.342800 19 O 3.179589 5.623470 4.745276 4.922161 4.212715 11 12 13 14 15 11 H 0.000000 12 H 2.491744 0.000000 13 H 5.549325 3.730172 0.000000 14 H 4.756292 2.455665 1.799795 0.000000 15 H 5.905383 5.612347 3.749159 5.117964 0.000000 16 H 5.978781 4.941898 2.114564 3.747341 1.801788 17 S 3.431226 3.001357 4.426846 4.087180 4.919502 18 O 3.879390 3.911104 4.543163 4.724266 3.923824 19 O 3.322241 3.269212 5.593376 4.885757 6.263986 16 17 18 19 16 H 0.000000 17 S 4.821023 0.000000 18 O 4.278908 1.425021 0.000000 19 O 6.185519 1.419400 2.589056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904305 0.8941308 0.8356272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8920959812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 -0.000031 0.000113 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246894227013E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003406901 -0.000984443 0.003799939 2 6 -0.000450368 -0.000264730 0.000641609 3 6 -0.001529284 -0.000474105 0.001793919 4 6 -0.001201124 -0.000457040 0.001635670 5 6 -0.002484475 -0.000247153 0.003314734 6 6 -0.000033733 -0.000094338 0.000523528 7 6 0.000060694 0.000571304 -0.000753371 8 6 0.000270299 -0.000260722 -0.000698890 9 1 -0.000500251 -0.000104118 0.000564095 10 1 0.000041758 0.000005127 -0.000020240 11 1 0.000078181 -0.000018765 -0.000063079 12 1 -0.000312229 -0.000021045 0.000368238 13 1 0.000138685 -0.000014725 -0.000193569 14 1 0.000029862 -0.000011088 -0.000092391 15 1 -0.000033936 0.000068755 -0.000072149 16 1 0.000181071 0.000077580 -0.000245942 17 16 0.004841318 -0.000499223 -0.004882895 18 8 0.003328205 0.001187253 -0.005686094 19 8 0.000982230 0.001541475 0.000066889 ------------------------------------------------------------------- Cartesian Forces: Max 0.005686094 RMS 0.001641231 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 = 0.000000093 at pt 33 Maximum DWI gradient std dev = 0.005104284 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.72844 # 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 -0.895417 -1.613223 0.245071 2 6 0 0.048336 -1.614066 1.213672 3 6 0 -1.650604 -0.392594 -0.108136 4 6 0 -1.133944 0.899261 0.420864 5 6 0 0.045693 0.823951 1.304321 6 6 0 0.522322 -0.357965 1.765100 7 6 0 -2.782299 -0.491177 -0.823502 8 6 0 -1.720131 2.081777 0.172226 9 1 0 -1.167824 -2.524835 -0.288674 10 1 0 0.532017 -2.530016 1.546355 11 1 0 1.320468 -0.401606 2.508377 12 1 0 0.447694 1.773454 1.662436 13 1 0 -2.601459 2.195230 -0.441685 14 1 0 -1.364403 3.018645 0.573689 15 1 0 -3.163759 -1.429054 -1.201398 16 1 0 -3.404590 0.352597 -1.083245 17 16 0 1.410466 0.363705 -0.840535 18 8 0 0.717407 -0.783796 -1.318524 19 8 0 2.731966 0.526343 -0.350960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352353 0.000000 3 C 1.478174 2.474989 0.000000 4 C 2.529895 2.888450 1.488511 0.000000 5 C 2.819134 2.439704 2.520405 1.475708 0.000000 6 C 2.428197 1.451388 2.869115 2.476046 1.355144 7 C 2.441548 3.663803 1.342461 2.489746 3.775545 8 C 3.786619 4.227452 2.491174 1.343049 2.445793 9 H 1.090930 2.136725 2.193656 3.497002 3.901875 10 H 2.138087 1.087928 3.474154 3.975185 3.397673 11 H 3.391270 2.182806 3.958976 3.474781 2.139343 12 H 3.909278 3.440374 3.497077 2.192555 1.091516 13 H 4.229246 4.926699 2.777087 2.139422 3.454904 14 H 4.667133 4.885430 3.490465 2.137348 2.709036 15 H 2.696585 4.022978 2.135207 3.488973 4.653520 16 H 3.453234 4.589804 2.140704 2.777952 4.222216 17 S 3.225504 3.160181 3.237059 2.889977 2.583571 18 O 2.394573 2.747549 2.688040 3.047236 3.148868 19 O 4.253340 3.772439 4.484454 3.959803 3.169320 6 7 8 9 10 6 C 0.000000 7 C 4.199896 0.000000 8 C 3.676708 2.956310 0.000000 9 H 3.430730 2.651101 4.662441 0.000000 10 H 2.183060 4.556070 5.313100 2.501363 0.000000 11 H 1.091514 5.286032 4.568374 4.303858 2.465212 12 H 2.135195 4.662757 2.648633 4.989191 4.305861 13 H 4.598555 2.719425 1.080045 4.935356 6.008237 14 H 4.047306 4.035024 1.079553 5.613598 5.943915 15 H 4.851241 1.080708 4.036935 2.453071 4.735084 16 H 4.902918 1.080124 2.720970 3.730159 5.542664 17 S 2.845863 4.279065 3.711886 3.910984 3.852601 18 O 3.118994 3.546634 4.046657 2.765123 3.360236 19 O 3.184687 5.627234 4.744920 4.951963 4.216742 11 12 13 14 15 11 H 0.000000 12 H 2.491634 0.000000 13 H 5.552291 3.728613 0.000000 14 H 4.759167 2.453481 1.799806 0.000000 15 H 5.909854 5.612504 3.745501 5.115724 0.000000 16 H 5.982871 4.939402 2.109956 3.743742 1.801732 17 S 3.436424 3.029717 4.428217 4.092509 4.926230 18 O 3.892932 3.936800 4.545141 4.730006 3.936182 19 O 3.321027 3.290433 5.589171 4.883317 6.269482 16 17 18 19 16 H 0.000000 17 S 4.821182 0.000000 18 O 4.282243 1.423222 0.000000 19 O 6.182536 1.418625 2.590578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825859 0.8881447 0.8326309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4298198528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340183403688E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.86D-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 -0.003084941 -0.000849293 0.003477726 2 6 -0.000491158 -0.000243499 0.000653912 3 6 -0.001488932 -0.000429211 0.001715018 4 6 -0.001176581 -0.000414318 0.001575133 5 6 -0.002243996 -0.000272937 0.002970735 6 6 -0.000085086 -0.000116605 0.000498618 7 6 0.000071890 0.000499590 -0.000686352 8 6 0.000264586 -0.000249044 -0.000629870 9 1 -0.000451226 -0.000082524 0.000522468 10 1 0.000023167 0.000001149 -0.000008847 11 1 0.000064392 -0.000016809 -0.000054092 12 1 -0.000284968 -0.000026405 0.000335289 13 1 0.000129163 -0.000015434 -0.000173386 14 1 0.000034980 -0.000010729 -0.000091675 15 1 -0.000023415 0.000061952 -0.000074316 16 1 0.000168755 0.000065278 -0.000221312 17 16 0.004561054 -0.000449134 -0.004584855 18 8 0.003098417 0.001083669 -0.005294444 19 8 0.000913900 0.001464305 0.000070251 ------------------------------------------------------------------- Cartesian Forces: Max 0.005294444 RMS 0.001524936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.005221246 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.03165 # 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 -0.909353 -1.616830 0.260787 2 6 0 0.045942 -1.615298 1.216768 3 6 0 -1.657120 -0.394470 -0.100113 4 6 0 -1.139247 0.897167 0.428089 5 6 0 0.035591 0.822637 1.317599 6 6 0 0.521878 -0.358383 1.767461 7 6 0 -2.782160 -0.489101 -0.826692 8 6 0 -1.718973 2.080840 0.169440 9 1 0 -1.192477 -2.531345 -0.262432 10 1 0 0.533293 -2.530511 1.546451 11 1 0 1.324261 -0.402699 2.506030 12 1 0 0.432979 1.772396 1.680051 13 1 0 -2.595457 2.194719 -0.451345 14 1 0 -1.362317 3.018311 0.568653 15 1 0 -3.164905 -1.425999 -1.205642 16 1 0 -3.396952 0.357291 -1.095605 17 16 0 1.418218 0.362919 -0.848402 18 8 0 0.728035 -0.780059 -1.336525 19 8 0 2.735143 0.531372 -0.350684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351478 0.000000 3 C 1.477689 2.474877 0.000000 4 C 2.530024 2.887762 1.488462 0.000000 5 C 2.821484 2.440042 2.521216 1.475475 0.000000 6 C 2.429440 1.452451 2.870046 2.475815 1.354127 7 C 2.441677 3.666362 1.342605 2.489052 3.776025 8 C 3.786369 4.227678 2.490712 1.343154 2.445371 9 H 1.090988 2.135616 2.192823 3.497763 3.905617 10 H 2.137516 1.088033 3.474442 3.974557 3.397600 11 H 3.391793 2.183275 3.959884 3.475106 2.138805 12 H 3.911907 3.441061 3.497543 2.192106 1.091481 13 H 4.228236 4.927050 2.776282 2.139531 3.454589 14 H 4.667386 4.886060 3.490163 2.137468 2.708515 15 H 2.697099 4.026592 2.135337 3.488477 4.654706 16 H 3.453274 4.592570 2.140833 2.776751 4.221665 17 S 3.250737 3.171972 3.254424 2.907830 2.610471 18 O 2.435700 2.771674 2.714104 3.068174 3.176867 19 O 4.274462 3.781124 4.495770 3.968777 3.186783 6 7 8 9 10 6 C 0.000000 7 C 4.202783 0.000000 8 C 3.677620 2.954191 0.000000 9 H 3.432381 2.648819 4.662184 0.000000 10 H 2.183373 4.559758 5.313513 2.500068 0.000000 11 H 1.091452 5.289348 4.570437 4.304588 2.464550 12 H 2.134423 4.662109 2.647260 4.993750 4.306149 13 H 4.599913 2.716364 1.080077 4.933530 6.008999 14 H 4.048382 4.032975 1.079549 5.614110 5.944649 15 H 4.855050 1.080683 4.034785 2.449879 4.740319 16 H 4.905769 1.080122 2.717825 3.728016 5.546773 17 S 2.857698 4.285975 3.718766 3.941554 3.858802 18 O 3.139274 3.558941 4.054692 2.812302 3.378396 19 O 3.190101 5.631038 4.744527 4.981388 4.221658 11 12 13 14 15 11 H 0.000000 12 H 2.491518 0.000000 13 H 5.554893 3.727282 0.000000 14 H 4.761769 2.451653 1.799815 0.000000 15 H 5.914073 5.612640 3.742037 5.113643 0.000000 16 H 5.986586 4.937121 2.105613 3.740391 1.801688 17 S 3.441978 3.057842 4.429755 4.097624 4.932835 18 O 3.906803 3.962552 4.547356 4.735703 3.948336 19 O 3.320225 3.311191 5.584993 4.880494 6.274777 16 17 18 19 16 H 0.000000 17 S 4.821515 0.000000 18 O 4.285689 1.421624 0.000000 19 O 6.179628 1.417883 2.592338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4747968 0.8821271 0.8295698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9677026363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426241561144E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-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 -0.002792877 -0.000734594 0.003170563 2 6 -0.000536618 -0.000226052 0.000664666 3 6 -0.001426230 -0.000385552 0.001613800 4 6 -0.001129640 -0.000370119 0.001486462 5 6 -0.002012173 -0.000283532 0.002642440 6 6 -0.000138058 -0.000130814 0.000475778 7 6 0.000075802 0.000423924 -0.000606594 8 6 0.000251658 -0.000235119 -0.000547488 9 1 -0.000404441 -0.000064216 0.000479346 10 1 0.000006581 -0.000001966 0.000001903 11 1 0.000051323 -0.000015351 -0.000045979 12 1 -0.000256190 -0.000029639 0.000300926 13 1 0.000118156 -0.000015288 -0.000151916 14 1 0.000038065 -0.000010907 -0.000086955 15 1 -0.000015197 0.000054029 -0.000071627 16 1 0.000155380 0.000052946 -0.000196768 17 16 0.004269920 -0.000389515 -0.004280254 18 8 0.002900263 0.000989474 -0.004918662 19 8 0.000844275 0.001372291 0.000070360 ------------------------------------------------------------------- Cartesian Forces: Max 0.004918662 RMS 0.001411097 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005415192 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.33486 # 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 -0.923092 -1.620209 0.276330 2 6 0 0.043128 -1.616533 1.220223 3 6 0 -1.663851 -0.396297 -0.091927 4 6 0 -1.144728 0.895108 0.435459 5 6 0 0.025755 0.821196 1.330394 6 6 0 0.521120 -0.358940 1.769919 7 6 0 -2.782017 -0.487224 -0.829741 8 6 0 -1.717806 2.079900 0.166846 9 1 0 -1.216643 -2.537437 -0.236395 10 1 0 0.533656 -2.531144 1.547161 11 1 0 1.327568 -0.403798 2.503924 12 1 0 0.418684 1.771107 1.697174 13 1 0 -2.589572 2.194198 -0.460517 14 1 0 -1.359926 3.017957 0.563566 15 1 0 -3.165747 -1.423170 -1.209980 16 1 0 -3.389423 0.361611 -1.107598 17 16 0 1.426098 0.362197 -0.856376 18 8 0 0.738880 -0.776365 -1.354723 19 8 0 2.738341 0.536474 -0.350384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350751 0.000000 3 C 1.477261 2.474771 0.000000 4 C 2.530072 2.887073 1.488406 0.000000 5 C 2.823442 2.440279 2.521915 1.475263 0.000000 6 C 2.430505 1.453334 2.870882 2.475574 1.353252 7 C 2.441854 3.668669 1.342733 2.488431 3.776470 8 C 3.786075 4.227778 2.490267 1.343244 2.445032 9 H 1.091039 2.134671 2.192110 3.498417 3.908810 10 H 2.137037 1.088126 3.474654 3.973921 3.397519 11 H 3.392241 2.183667 3.960693 3.475334 2.138341 12 H 3.914101 3.441603 3.497925 2.191702 1.091445 13 H 4.227269 4.927237 2.775515 2.139622 3.454335 14 H 4.667539 4.886538 3.489868 2.137572 2.708116 15 H 2.697674 4.029907 2.135462 3.488036 4.655788 16 H 3.453355 4.595020 2.140937 2.775663 4.221192 17 S 3.275920 3.184374 3.272229 2.926086 2.636969 18 O 2.476804 2.796480 2.740843 3.089749 3.204778 19 O 4.295363 3.790306 4.507346 3.977988 3.203780 6 7 8 9 10 6 C 0.000000 7 C 4.205401 0.000000 8 C 3.678393 2.952263 0.000000 9 H 3.433797 2.646852 4.661928 0.000000 10 H 2.183631 4.562998 5.313763 2.498931 0.000000 11 H 1.091391 5.292350 4.572198 4.305203 2.463999 12 H 2.133750 4.661529 2.646100 4.997653 4.306400 13 H 4.601061 2.713556 1.080104 4.931889 6.009507 14 H 4.049328 4.031122 1.079544 5.614523 5.945219 15 H 4.858535 1.080659 4.032826 2.447134 4.744999 16 H 4.908324 1.080124 2.714964 3.726184 5.550344 17 S 2.869921 4.293071 3.725805 3.971943 3.865858 18 O 3.159913 3.571543 4.063093 2.859389 3.397396 19 O 3.195860 5.634900 4.744148 5.010372 4.227481 11 12 13 14 15 11 H 0.000000 12 H 2.491411 0.000000 13 H 5.557111 3.726156 0.000000 14 H 4.764034 2.450134 1.799821 0.000000 15 H 5.917945 5.612762 3.738853 5.111757 0.000000 16 H 5.989904 4.935090 2.101631 3.737356 1.801653 17 S 3.447909 3.085535 4.431539 4.102588 4.939394 18 O 3.921036 3.988259 4.549993 4.741487 3.960482 19 O 3.319860 3.331309 5.580935 4.877382 6.279918 16 17 18 19 16 H 0.000000 17 S 4.822070 0.000000 18 O 4.289399 1.420191 0.000000 19 O 6.176848 1.417174 2.594242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670655 0.8760796 0.8264326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5053629439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000204 -0.000046 0.000129 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505329339597E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002528350 -0.000636678 0.002880707 2 6 -0.000582902 -0.000211744 0.000675765 3 6 -0.001348192 -0.000344243 0.001498700 4 6 -0.001066838 -0.000327240 0.001379402 5 6 -0.001792653 -0.000282934 0.002333462 6 6 -0.000190100 -0.000139805 0.000457064 7 6 0.000071387 0.000349490 -0.000519569 8 6 0.000231110 -0.000219961 -0.000457821 9 1 -0.000360876 -0.000048963 0.000436485 10 1 -0.000008229 -0.000004512 0.000012253 11 1 0.000039039 -0.000014307 -0.000038264 12 1 -0.000227182 -0.000031044 0.000266545 13 1 0.000106112 -0.000014527 -0.000130273 14 1 0.000039127 -0.000011385 -0.000079294 15 1 -0.000009505 0.000045732 -0.000065326 16 1 0.000141479 0.000041239 -0.000173023 17 16 0.003979559 -0.000324296 -0.003980563 18 8 0.002730396 0.000903562 -0.004565105 19 8 0.000776618 0.001271614 0.000068856 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565105 RMS 0.001302143 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005625377 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.63808 # 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 -0.936664 -1.623393 0.291698 2 6 0 0.039823 -1.617785 1.224078 3 6 0 -1.670742 -0.398069 -0.083656 4 6 0 -1.150325 0.893094 0.442880 5 6 0 0.016216 0.819656 1.342670 6 6 0 0.520002 -0.359620 1.772502 7 6 0 -2.781908 -0.485575 -0.832575 8 6 0 -1.716671 2.078960 0.164520 9 1 0 -1.240286 -2.543125 -0.210660 10 1 0 0.533050 -2.531912 1.548573 11 1 0 1.330337 -0.404919 2.502100 12 1 0 0.404944 1.769627 1.713637 13 1 0 -2.583898 2.193686 -0.469066 14 1 0 -1.357314 3.017557 0.558603 15 1 0 -3.166382 -1.420624 -1.214206 16 1 0 -3.382075 0.365516 -1.119146 17 16 0 1.434100 0.361559 -0.864454 18 8 0 0.750035 -0.772704 -1.373158 19 8 0 2.741559 0.541612 -0.350061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350144 0.000000 3 C 1.476882 2.474653 0.000000 4 C 2.530063 2.886388 1.488347 0.000000 5 C 2.825069 2.440439 2.522516 1.475070 0.000000 6 C 2.431415 1.454071 2.871613 2.475315 1.352498 7 C 2.442037 3.670679 1.342843 2.487887 3.776879 8 C 3.785763 4.227749 2.489854 1.343320 2.444746 9 H 1.091080 2.133871 2.191503 3.498973 3.911512 10 H 2.136633 1.088209 3.474789 3.973283 3.397429 11 H 3.392617 2.183990 3.961396 3.475473 2.137938 12 H 3.915918 3.442026 3.498234 2.191345 1.091408 13 H 4.226374 4.927267 2.774813 2.139700 3.454119 14 H 4.667613 4.886844 3.489590 2.137657 2.707788 15 H 2.698241 4.032846 2.135579 3.487651 4.656758 16 H 3.453444 4.597126 2.141019 2.774703 4.220801 17 S 3.301098 3.197465 3.290399 2.944640 2.663015 18 O 2.518010 2.822092 2.768272 3.111952 3.232619 19 O 4.316067 3.800038 4.519112 3.987362 3.220271 6 7 8 9 10 6 C 0.000000 7 C 4.207720 0.000000 8 C 3.678993 2.950554 0.000000 9 H 3.435002 2.645163 4.661692 0.000000 10 H 2.183842 4.565776 5.313849 2.497949 0.000000 11 H 1.091333 5.295009 4.573641 4.305705 2.463530 12 H 2.133166 4.661026 2.645128 5.000953 4.306611 13 H 4.601978 2.711049 1.080127 4.930461 6.009784 14 H 4.050086 4.029489 1.079539 5.614859 5.945597 15 H 4.861644 1.080638 4.031083 2.444781 4.749074 16 H 4.910567 1.080129 2.712427 3.724620 5.553379 17 S 2.882571 4.300393 3.733043 4.002122 3.873857 18 O 3.180996 3.584592 4.071987 2.906402 3.417370 19 O 3.202001 5.638850 4.743844 5.038862 4.234251 11 12 13 14 15 11 H 0.000000 12 H 2.491320 0.000000 13 H 5.558940 3.725210 0.000000 14 H 4.765920 2.448874 1.799827 0.000000 15 H 5.921407 5.612872 3.736008 5.110091 0.000000 16 H 5.992814 4.933326 2.098070 3.734679 1.801626 17 S 3.454265 3.112615 4.433658 4.107482 4.946002 18 O 3.935689 4.013831 4.553236 4.747494 3.972831 19 O 3.319984 3.350619 5.577097 4.874088 6.284973 16 17 18 19 16 H 0.000000 17 S 4.822906 0.000000 18 O 4.293530 1.418900 0.000000 19 O 6.174253 1.416499 2.596213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593947 0.8700000 0.8232065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0422839025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000053 0.000143 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577818579922E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002288301 -0.000552349 0.002608618 2 6 -0.000626733 -0.000200036 0.000687874 3 6 -0.001260438 -0.000305924 0.001376600 4 6 -0.000993760 -0.000287470 0.001262128 5 6 -0.001587295 -0.000274375 0.002045682 6 6 -0.000239120 -0.000145689 0.000443371 7 6 0.000058825 0.000280059 -0.000429947 8 6 0.000203234 -0.000204317 -0.000366089 9 1 -0.000320881 -0.000036442 0.000394855 10 1 -0.000021366 -0.000006673 0.000022251 11 1 0.000027650 -0.000013615 -0.000030696 12 1 -0.000198797 -0.000030922 0.000233072 13 1 0.000093379 -0.000013394 -0.000109248 14 1 0.000038333 -0.000011948 -0.000069775 15 1 -0.000006215 0.000037637 -0.000056678 16 1 0.000127396 0.000030624 -0.000150457 17 16 0.003697720 -0.000257552 -0.003693162 18 8 0.002583764 0.000825142 -0.004235266 19 8 0.000712606 0.001167244 0.000066866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235266 RMS 0.001199478 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005809496 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.94129 # 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 -0.950085 -1.626404 0.306875 2 6 0 0.035965 -1.619070 1.228378 3 6 0 -1.677739 -0.399782 -0.075370 4 6 0 -1.155982 0.891138 0.450268 5 6 0 0.007009 0.818040 1.354387 6 6 0 0.518485 -0.360413 1.775248 7 6 0 -2.781883 -0.484169 -0.835124 8 6 0 -1.715623 2.078019 0.162529 9 1 0 -1.263370 -2.548421 -0.185328 10 1 0 0.531414 -2.532822 1.550785 11 1 0 1.332513 -0.406079 2.500615 12 1 0 0.391884 1.767994 1.729283 13 1 0 -2.578536 2.193195 -0.476869 14 1 0 -1.354580 3.017092 0.553916 15 1 0 -3.166919 -1.418399 -1.218138 16 1 0 -3.374982 0.368986 -1.130170 17 16 0 1.442219 0.361025 -0.872638 18 8 0 0.761583 -0.769070 -1.391860 19 8 0 2.744798 0.546749 -0.349714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349636 0.000000 3 C 1.476547 2.474510 0.000000 4 C 2.530014 2.885712 1.488288 0.000000 5 C 2.826414 2.440537 2.523028 1.474897 0.000000 6 C 2.432191 1.454686 2.872236 2.475034 1.351844 7 C 2.442201 3.672371 1.342938 2.487420 3.777251 8 C 3.785450 4.227595 2.489484 1.343383 2.444490 9 H 1.091112 2.133197 2.190991 3.499440 3.913776 10 H 2.136293 1.088282 3.474851 3.972649 3.397329 11 H 3.392926 2.184255 3.961989 3.475529 2.137584 12 H 3.917405 3.442351 3.498480 2.191037 1.091370 13 H 4.225569 4.927154 2.774196 2.139765 3.453924 14 H 4.667622 4.886974 3.489336 2.137725 2.707491 15 H 2.698755 4.035365 2.135686 3.487321 4.657613 16 H 3.453520 4.598878 2.141085 2.773877 4.220490 17 S 3.326296 3.211322 3.308867 2.963401 2.688556 18 O 2.559400 2.848625 2.796392 3.134769 3.260394 19 O 4.336573 3.810370 4.531007 3.996831 3.236209 6 7 8 9 10 6 C 0.000000 7 C 4.209726 0.000000 8 C 3.679409 2.949072 0.000000 9 H 3.436022 2.643720 4.661489 0.000000 10 H 2.184013 4.568093 5.313782 2.497114 0.000000 11 H 1.091276 5.297312 4.574770 4.306103 2.463123 12 H 2.132664 4.660602 2.644318 5.003702 4.306779 13 H 4.602660 2.708869 1.080145 4.929257 6.009858 14 H 4.050625 4.028083 1.079534 5.615134 5.945777 15 H 4.864350 1.080620 4.029571 2.442774 4.752529 16 H 4.912491 1.080135 2.710228 3.723291 5.555892 17 S 2.895697 4.307992 3.740536 4.032057 3.882897 18 O 3.202604 3.598232 4.081494 2.953344 3.438452 19 O 3.208563 5.642927 4.743684 5.066805 4.242019 11 12 13 14 15 11 H 0.000000 12 H 2.491250 0.000000 13 H 5.560390 3.724419 0.000000 14 H 4.767411 2.447830 1.799831 0.000000 15 H 5.924425 5.612973 3.733535 5.108652 0.000000 16 H 5.995318 4.931833 2.094962 3.732377 1.801603 17 S 3.461115 3.138911 4.436209 4.112400 4.952764 18 O 3.950833 4.039171 4.557260 4.753863 3.985590 19 O 3.320663 3.368957 5.573584 4.870733 6.290021 16 17 18 19 16 H 0.000000 17 S 4.824087 0.000000 18 O 4.298235 1.417735 0.000000 19 O 6.171906 1.415859 2.598191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4517891 0.8638852 0.8198784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5779658171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644143048106E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002069749 -0.000479107 0.002353988 2 6 -0.000665455 -0.000190442 0.000700618 3 6 -0.001167394 -0.000270861 0.001252872 4 6 -0.000914980 -0.000251773 0.001141207 5 6 -0.001397042 -0.000260376 0.001780172 6 6 -0.000283474 -0.000149828 0.000434625 7 6 0.000039214 0.000218032 -0.000341559 8 6 0.000168990 -0.000188681 -0.000276498 9 1 -0.000284489 -0.000026360 0.000354969 10 1 -0.000032855 -0.000008542 0.000031784 11 1 0.000017261 -0.000013219 -0.000023202 12 1 -0.000171622 -0.000029580 0.000201158 13 1 0.000080266 -0.000012097 -0.000089411 14 1 0.000035958 -0.000012418 -0.000059346 15 1 -0.000004995 0.000030157 -0.000046800 16 1 0.000113371 0.000021392 -0.000129290 17 16 0.003429358 -0.000192893 -0.003422529 18 8 0.002454761 0.000753551 -0.003927825 19 8 0.000652877 0.001063044 0.000065067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927825 RMS 0.001103803 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005937300 at pt 71 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.24449 # 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 -0.963354 -1.629255 0.321830 2 6 0 0.031509 -1.620399 1.233166 3 6 0 -1.684794 -0.401434 -0.067134 4 6 0 -1.161646 0.889244 0.457548 5 6 0 -0.001829 0.816368 1.365501 6 6 0 0.516535 -0.361312 1.778197 7 6 0 -2.781991 -0.483009 -0.837328 8 6 0 -1.714719 2.077075 0.160931 9 1 0 -1.285848 -2.553335 -0.160507 10 1 0 0.528693 -2.533879 1.553889 11 1 0 1.334045 -0.407293 2.499534 12 1 0 0.379623 1.766246 1.743960 13 1 0 -2.573594 2.192726 -0.483820 14 1 0 -1.351833 3.016549 0.549633 15 1 0 -3.167472 -1.416511 -1.221624 16 1 0 -3.368223 0.372019 -1.140586 17 16 0 1.450454 0.360607 -0.880932 18 8 0 0.773587 -0.765464 -1.410843 19 8 0 2.748059 0.551856 -0.349337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349209 0.000000 3 C 1.476250 2.474339 0.000000 4 C 2.529936 2.885049 1.488228 0.000000 5 C 2.827517 2.440586 2.523461 1.474742 0.000000 6 C 2.432849 1.455200 2.872752 2.474731 1.351277 7 C 2.442329 3.673743 1.343018 2.487027 3.777584 8 C 3.785145 4.227330 2.489160 1.343434 2.444251 9 H 1.091135 2.132634 2.190560 3.499824 3.915649 10 H 2.136005 1.088348 3.474847 3.972024 3.397220 11 H 3.393173 2.184471 3.962475 3.475512 2.137273 12 H 3.918605 3.442594 3.498673 2.190775 1.091331 13 H 4.224865 4.926918 2.773672 2.139822 3.453740 14 H 4.667580 4.886935 3.489107 2.137774 2.707203 15 H 2.699194 4.037456 2.135782 3.487042 4.658354 16 H 3.453572 4.600284 2.141136 2.773182 4.220252 17 S 3.351516 3.226020 3.327574 2.982289 2.713541 18 O 2.601011 2.876175 2.825192 3.158175 3.288092 19 O 4.356868 3.821342 4.542971 4.006331 3.251541 6 7 8 9 10 6 C 0.000000 7 C 4.211420 0.000000 8 C 3.679644 2.947816 0.000000 9 H 3.436877 2.642496 4.661325 0.000000 10 H 2.184149 4.569970 5.313580 2.496416 0.000000 11 H 1.091221 5.299258 4.575600 4.306408 2.462763 12 H 2.132234 4.660257 2.643646 5.005953 4.306904 13 H 4.603121 2.707020 1.080159 4.928277 6.009762 14 H 4.050940 4.026899 1.079531 5.615360 5.945768 15 H 4.866650 1.080604 4.028287 2.441075 4.755378 16 H 4.914104 1.080142 2.708364 3.722169 5.557913 17 S 2.909354 4.315922 3.748341 4.061702 3.893077 18 O 3.224809 3.612595 4.091720 3.000184 3.460766 19 O 3.215584 5.647171 4.743739 5.094142 4.250837 11 12 13 14 15 11 H 0.000000 12 H 2.491202 0.000000 13 H 5.561487 3.723758 0.000000 14 H 4.768516 2.446960 1.799835 0.000000 15 H 5.926989 5.613066 3.731439 5.107437 0.000000 16 H 5.997427 4.930600 2.092308 3.730443 1.801585 17 S 3.468540 3.164262 4.439292 4.117445 4.959784 18 O 3.966541 4.064178 4.562223 4.760725 3.998952 19 O 3.321967 3.386167 5.570505 4.867440 6.295146 16 17 18 19 16 H 0.000000 17 S 4.825681 0.000000 18 O 4.303661 1.416683 0.000000 19 O 6.169873 1.415256 2.600128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442561 0.8577324 0.8164351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1120435475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704764871097E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001870160 -0.000415107 0.002116295 2 6 -0.000697004 -0.000182427 0.000712868 3 6 -0.001072455 -0.000239107 0.001131517 4 6 -0.000834162 -0.000220501 0.001021662 5 6 -0.001222397 -0.000242898 0.001537614 6 6 -0.000321985 -0.000152983 0.000430024 7 6 0.000014225 0.000164640 -0.000257433 8 6 0.000129908 -0.000173340 -0.000192223 9 1 -0.000251582 -0.000018394 0.000317119 10 1 -0.000042682 -0.000010139 0.000040649 11 1 0.000007969 -0.000013059 -0.000015831 12 1 -0.000146099 -0.000027333 0.000171287 13 1 0.000067093 -0.000010783 -0.000071150 14 1 0.000032340 -0.000012681 -0.000048767 15 1 -0.000005401 0.000023549 -0.000036595 16 1 0.000099597 0.000013684 -0.000109670 17 16 0.003177396 -0.000133119 -0.003171089 18 8 0.002337949 0.000688121 -0.003640040 19 8 0.000597451 0.000961876 0.000063765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003640040 RMS 0.001015327 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005990893 at pt 71 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.54768 # 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 -0.976454 -1.631958 0.336524 2 6 0 0.026422 -1.621783 1.238482 3 6 0 -1.691861 -0.403022 -0.059006 4 6 0 -1.167272 0.887417 0.464660 5 6 0 -0.010263 0.814660 1.375974 6 6 0 0.514127 -0.362317 1.781389 7 6 0 -2.782284 -0.482088 -0.839135 8 6 0 -1.714022 2.076127 0.159772 9 1 0 -1.307669 -2.557878 -0.136313 10 1 0 0.524846 -2.535091 1.557970 11 1 0 1.334887 -0.408578 2.498927 12 1 0 0.368264 1.764420 1.757536 13 1 0 -2.569177 2.192275 -0.489831 14 1 0 -1.349186 3.015922 0.545856 15 1 0 -3.168152 -1.414956 -1.224544 16 1 0 -3.361877 0.374628 -1.150309 17 16 0 1.458804 0.360317 -0.889342 18 8 0 0.786092 -0.761886 -1.430101 19 8 0 2.751341 0.556906 -0.348926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348849 0.000000 3 C 1.475986 2.474137 0.000000 4 C 2.529838 2.884405 1.488170 0.000000 5 C 2.828413 2.440595 2.523824 1.474604 0.000000 6 C 2.433404 1.455630 2.873168 2.474411 1.350785 7 C 2.442417 3.674811 1.343084 2.486702 3.777878 8 C 3.784857 4.226973 2.488882 1.343475 2.444022 9 H 1.091149 2.132167 2.190202 3.500133 3.917178 10 H 2.135763 1.088407 3.474784 3.971416 3.397100 11 H 3.393367 2.184644 3.962859 3.475434 2.136998 12 H 3.919557 3.442767 3.498821 2.190556 1.091292 13 H 4.224261 4.926585 2.773239 2.139870 3.453562 14 H 4.667498 4.886751 3.488905 2.137807 2.706911 15 H 2.699549 4.039132 2.135866 3.486811 4.658985 16 H 3.453593 4.601365 2.141176 2.772610 4.220077 17 S 3.376742 3.241616 3.346466 3.001238 2.737926 18 O 2.642831 2.904799 2.854634 3.182129 3.315680 19 O 4.376920 3.832981 4.554950 4.015805 3.266217 6 7 8 9 10 6 C 0.000000 7 C 4.212816 0.000000 8 C 3.679714 2.946772 0.000000 9 H 3.437587 2.641468 4.661200 0.000000 10 H 2.184256 4.571438 5.313268 2.495842 0.000000 11 H 1.091168 5.300864 4.576161 4.306632 2.462442 12 H 2.131867 4.659985 2.643090 5.007762 4.306987 13 H 4.603384 2.705484 1.080169 4.927507 6.009530 14 H 4.051046 4.025921 1.079528 5.615542 5.945596 15 H 4.868558 1.080591 4.027218 2.439655 4.757660 16 H 4.915419 1.080148 2.706813 3.721229 5.559484 17 S 2.923597 4.324234 3.756523 4.091001 3.904484 18 O 3.247659 3.627787 4.102753 3.046852 3.484404 19 O 3.223095 5.651622 4.744078 5.120806 4.260748 11 12 13 14 15 11 H 0.000000 12 H 2.491172 0.000000 13 H 5.562268 3.723208 0.000000 14 H 4.769269 2.446233 1.799839 0.000000 15 H 5.929114 5.613152 3.729703 5.106431 0.000000 16 H 5.999160 4.929608 2.090082 3.728852 1.801569 17 S 3.476625 3.188534 4.443007 4.122722 4.967160 18 O 3.982871 4.088745 4.568260 4.768191 4.013079 19 O 3.323969 3.402107 5.567962 4.864331 6.300425 16 17 18 19 16 H 0.000000 17 S 4.827761 0.000000 18 O 4.309941 1.415733 0.000000 19 O 6.168215 1.414691 2.601991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368058 0.8515411 0.8128653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6443673794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760150518391E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001687481 -0.000358991 0.001895107 2 6 -0.000719906 -0.000175448 0.000723018 3 6 -0.000978233 -0.000210546 0.001015366 4 6 -0.000754174 -0.000193557 0.000907143 5 6 -0.001063651 -0.000223497 0.001318481 6 6 -0.000353886 -0.000155382 0.000428305 7 6 -0.000014174 0.000120190 -0.000179866 8 6 0.000087913 -0.000158441 -0.000115470 9 1 -0.000221981 -0.000012295 0.000281485 10 1 -0.000050832 -0.000011434 0.000048591 11 1 -0.000000169 -0.000013067 -0.000008703 12 1 -0.000122578 -0.000024505 0.000143828 13 1 0.000054202 -0.000009537 -0.000054711 14 1 0.000027840 -0.000012680 -0.000038586 15 1 -0.000006963 0.000017931 -0.000026725 16 1 0.000086247 0.000007515 -0.000091715 17 16 0.002943261 -0.000080103 -0.002939825 18 8 0.002228537 0.000628117 -0.003368717 19 8 0.000546029 0.000865730 0.000062991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368717 RMS 0.000933913 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005959892 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 4.85087 # 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 -0.989363 -1.634518 0.350909 2 6 0 0.020691 -1.623231 1.244352 3 6 0 -1.698901 -0.404543 -0.051037 4 6 0 -1.172822 0.885660 0.471553 5 6 0 -0.018265 0.812930 1.385776 6 6 0 0.511246 -0.363426 1.784861 7 6 0 -2.782810 -0.481390 -0.840505 8 6 0 -1.713590 2.075173 0.159084 9 1 0 -1.328779 -2.562057 -0.112864 10 1 0 0.519855 -2.536460 1.563087 11 1 0 1.335003 -0.409946 2.498859 12 1 0 0.357888 1.762553 1.769907 13 1 0 -2.565385 2.191831 -0.494838 14 1 0 -1.346747 3.015211 0.542660 15 1 0 -3.169061 -1.413716 -1.226811 16 1 0 -3.356019 0.376837 -1.159264 17 16 0 1.467271 0.360159 -0.897877 18 8 0 0.799116 -0.758342 -1.449605 19 8 0 2.754643 0.561877 -0.348475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348546 0.000000 3 C 1.475752 2.473909 0.000000 4 C 2.529725 2.883786 1.488114 0.000000 5 C 2.829131 2.440574 2.524125 1.474481 0.000000 6 C 2.433869 1.455989 2.873492 2.474081 1.350357 7 C 2.442463 3.675601 1.343140 2.486440 3.778134 8 C 3.784588 4.226550 2.488646 1.343506 2.443799 9 H 1.091154 2.131783 2.189903 3.500374 3.918406 10 H 2.135559 1.088459 3.474671 3.970831 3.396973 11 H 3.393515 2.184781 3.963152 3.475306 2.136754 12 H 3.920298 3.442883 3.498932 2.190374 1.091253 13 H 4.223752 4.926182 2.772889 2.139913 3.453389 14 H 4.667385 4.886452 3.488726 2.137825 2.706613 15 H 2.699822 4.040428 2.135941 3.486623 4.659515 16 H 3.453583 4.602153 2.141206 2.772150 4.219953 17 S 3.401948 3.258155 3.365494 3.020195 2.761683 18 O 2.684807 2.934515 2.884658 3.206575 3.343111 19 O 4.396688 3.845294 4.566890 4.025203 3.280195 6 7 8 9 10 6 C 0.000000 7 C 4.213937 0.000000 8 C 3.679647 2.945916 0.000000 9 H 3.438173 2.640614 4.661109 0.000000 10 H 2.184339 4.572544 5.312876 2.495379 0.000000 11 H 1.091116 5.302155 4.576493 4.306788 2.462153 12 H 2.131555 4.659777 2.642632 5.009185 4.307031 13 H 4.603479 2.704232 1.080175 4.926921 6.009201 14 H 4.050974 4.025126 1.079527 5.615689 5.945295 15 H 4.870106 1.080580 4.026344 2.438483 4.759431 16 H 4.916462 1.080153 2.705542 3.720451 5.560656 17 S 2.938476 4.332976 3.765144 4.119889 3.917185 18 O 3.271177 3.643885 4.114653 3.093251 3.509416 19 O 3.231120 5.656314 4.744764 5.146728 4.271772 11 12 13 14 15 11 H 0.000000 12 H 2.491160 0.000000 13 H 5.562777 3.722751 0.000000 14 H 4.769718 2.445623 1.799843 0.000000 15 H 5.930832 5.613232 3.728294 5.105610 0.000000 16 H 6.000549 4.928830 2.088245 3.727564 1.801554 17 S 3.485451 3.211621 4.447446 4.128335 4.974978 18 O 3.999865 4.112767 4.575475 4.776354 4.028099 19 O 3.326730 3.416665 5.566046 4.861520 6.305926 16 17 18 19 16 H 0.000000 17 S 4.830397 0.000000 18 O 4.317184 1.414878 0.000000 19 O 6.166994 1.414164 2.603757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294507 0.8453136 0.8091595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1750389967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810753254081E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001520104 -0.000309769 0.001690178 2 6 -0.000733285 -0.000168951 0.000729316 3 6 -0.000886742 -0.000185001 0.000906286 4 6 -0.000677213 -0.000170561 0.000800174 5 6 -0.000920946 -0.000203428 0.001123008 6 6 -0.000378813 -0.000156898 0.000428009 7 6 -0.000043968 0.000084331 -0.000110465 8 6 0.000045109 -0.000144065 -0.000047604 9 1 -0.000195479 -0.000007795 0.000248226 10 1 -0.000057303 -0.000012376 0.000055350 11 1 -0.000007125 -0.000013164 -0.000001976 12 1 -0.000101338 -0.000021426 0.000119048 13 1 0.000041937 -0.000008397 -0.000040223 14 1 0.000022826 -0.000012407 -0.000029168 15 1 -0.000009225 0.000013322 -0.000017652 16 1 0.000073500 0.000002797 -0.000075513 17 16 0.002727401 -0.000034729 -0.002728696 18 8 0.002122612 0.000572685 -0.003110890 19 8 0.000498157 0.000775833 0.000062592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110890 RMS 0.000859198 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005847772 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 5.15406 # 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 -1.002050 -1.636941 0.364936 2 6 0 0.014320 -1.624747 1.250784 3 6 0 -1.705876 -0.405998 -0.043270 4 6 0 -1.178264 0.883973 0.478191 5 6 0 -0.025819 0.811193 1.394894 6 6 0 0.507887 -0.364637 1.788644 7 6 0 -2.783609 -0.480893 -0.841411 8 6 0 -1.713475 2.074211 0.158888 9 1 0 -1.349128 -2.565885 -0.090273 10 1 0 0.513727 -2.537986 1.569269 11 1 0 1.334374 -0.411409 2.499387 12 1 0 0.348547 1.760675 1.781007 13 1 0 -2.562297 2.191384 -0.498801 14 1 0 -1.344617 3.014424 0.540096 15 1 0 -3.170282 -1.412762 -1.228372 16 1 0 -3.350717 0.378682 -1.167385 17 16 0 1.475859 0.360133 -0.906548 18 8 0 0.812657 -0.754842 -1.469302 19 8 0 2.757960 0.566750 -0.347978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348290 0.000000 3 C 1.475542 2.473661 0.000000 4 C 2.529602 2.883198 1.488060 0.000000 5 C 2.829700 2.440529 2.524373 1.474371 0.000000 6 C 2.434259 1.456289 2.873738 2.473746 1.349984 7 C 2.442472 3.676151 1.343185 2.486230 3.778353 8 C 3.784340 4.226086 2.488445 1.343529 2.443585 9 H 1.091153 2.131471 2.189656 3.500553 3.919378 10 H 2.135388 1.088506 3.474521 3.970276 3.396839 11 H 3.393625 2.184888 3.963364 3.475140 2.136536 12 H 3.920863 3.442952 3.499015 2.190225 1.091214 13 H 4.223327 4.925735 2.772609 2.139950 3.453221 14 H 4.667251 4.886071 3.488568 2.137832 2.706313 15 H 2.700021 4.041391 2.136007 3.486472 4.659952 16 H 3.453546 4.602689 2.141229 2.771786 4.219868 17 S 3.427099 3.275656 3.384618 3.039124 2.784803 18 O 2.726846 2.965290 2.915179 3.231441 3.370331 19 O 4.416127 3.858271 4.578746 4.034481 3.293445 6 7 8 9 10 6 C 0.000000 7 C 4.214813 0.000000 8 C 3.679475 2.945223 0.000000 9 H 3.438652 2.639912 4.661043 0.000000 10 H 2.184401 4.573339 5.312435 2.495012 0.000000 11 H 1.091065 5.303163 4.576640 4.306888 2.461892 12 H 2.131290 4.659624 2.642255 5.010280 4.307041 13 H 4.603443 2.703225 1.080178 4.926489 6.008809 14 H 4.050765 4.024487 1.079526 5.615802 5.944905 15 H 4.871333 1.080572 4.025637 2.437532 4.760761 16 H 4.917262 1.080157 2.704511 3.719813 5.561489 17 S 2.954035 4.342192 3.774264 4.148305 3.931216 18 O 3.295354 3.660932 4.127455 3.139253 3.535799 19 O 3.239670 5.661273 4.745849 5.171845 4.283900 11 12 13 14 15 11 H 0.000000 12 H 2.491159 0.000000 13 H 5.563067 3.722372 0.000000 14 H 4.769921 2.445107 1.799847 0.000000 15 H 5.932185 5.613307 3.727169 5.104949 0.000000 16 H 6.001628 4.928232 2.086744 3.726536 1.801540 17 S 3.495095 3.233466 4.452690 4.134383 4.983307 18 O 4.017541 4.136149 4.583933 4.785277 4.044095 19 O 3.330297 3.429767 5.564829 4.859106 6.311704 16 17 18 19 16 H 0.000000 17 S 4.833654 0.000000 18 O 4.325472 1.414107 0.000000 19 O 6.166257 1.413674 2.605413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222047 0.8390557 0.8053106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7044046326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857000746157E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001366799 -0.000266674 0.001501402 2 6 -0.000736840 -0.000162428 0.000730161 3 6 -0.000799541 -0.000162245 0.000805450 4 6 -0.000604913 -0.000150986 0.000702335 5 6 -0.000794272 -0.000183683 0.000951149 6 6 -0.000396739 -0.000157217 0.000427680 7 6 -0.000073238 0.000056262 -0.000050244 8 6 0.000003552 -0.000130281 0.000010723 9 1 -0.000171855 -0.000004632 0.000217478 10 1 -0.000062118 -0.000012914 0.000060697 11 1 -0.000012919 -0.000013273 0.000004192 12 1 -0.000082585 -0.000018394 0.000097130 13 1 0.000030636 -0.000007371 -0.000027730 14 1 0.000017630 -0.000011890 -0.000020724 15 1 -0.000011786 0.000009669 -0.000009660 16 1 0.000061528 -0.000000610 -0.000061120 17 16 0.002529495 0.000002909 -0.002536929 18 8 0.002017377 0.000520935 -0.002864274 19 8 0.000453387 0.000692822 0.000062285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864274 RMS 0.000790689 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005667466 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 5.45724 # 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 -1.014487 -1.639231 0.378558 2 6 0 0.007335 -1.626329 1.257771 3 6 0 -1.712757 -0.407384 -0.035738 4 6 0 -1.183577 0.882358 0.484553 5 6 0 -0.032921 0.809459 1.403332 6 6 0 0.504057 -0.365948 1.792760 7 6 0 -2.784712 -0.480571 -0.841842 8 6 0 -1.713719 2.073242 0.159191 9 1 0 -1.368672 -2.569377 -0.068636 10 1 0 0.506503 -2.539662 1.576507 11 1 0 1.332993 -0.412974 2.500552 12 1 0 0.340253 1.758810 1.790814 13 1 0 -2.559971 2.190926 -0.501712 14 1 0 -1.342877 3.013567 0.538194 15 1 0 -3.171879 -1.412058 -1.229208 16 1 0 -3.346024 0.380201 -1.174631 17 16 0 1.484573 0.360236 -0.915371 18 8 0 0.826690 -0.751400 -1.489121 19 8 0 2.761286 0.571513 -0.347429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348073 0.000000 3 C 1.475355 2.473401 0.000000 4 C 2.529474 2.882646 1.488007 0.000000 5 C 2.830145 2.440466 2.524575 1.474273 0.000000 6 C 2.434583 1.456539 2.873915 2.473416 1.349660 7 C 2.442451 3.676501 1.343222 2.486067 3.778536 8 C 3.784113 4.225605 2.488273 1.343547 2.443383 9 H 1.091147 2.131218 2.189450 3.500679 3.920135 10 H 2.135244 1.088549 3.474343 3.969755 3.396701 11 H 3.393704 2.184972 3.963507 3.474948 2.136341 12 H 3.921285 3.442984 3.499077 2.190102 1.091177 13 H 4.222973 4.925270 2.772385 2.139984 3.453061 14 H 4.667104 4.885642 3.488426 2.137828 2.706019 15 H 2.700159 4.042076 2.136066 3.486354 4.660308 16 H 3.453486 4.603016 2.141244 2.771503 4.219812 17 S 3.452162 3.294118 3.403809 3.058010 2.807307 18 O 2.768827 2.997042 2.946093 3.256644 3.397279 19 O 4.435189 3.871875 4.590474 4.043608 3.305960 6 7 8 9 10 6 C 0.000000 7 C 4.215479 0.000000 8 C 3.679230 2.944665 0.000000 9 H 3.439042 2.639342 4.660996 0.000000 10 H 2.184446 4.573878 5.311973 2.494726 0.000000 11 H 1.091015 5.303928 4.576647 4.306947 2.461655 12 H 2.131065 4.659518 2.641943 5.011106 4.307021 13 H 4.603312 2.702424 1.080178 4.926179 6.008388 14 H 4.050460 4.023976 1.079527 5.615886 5.944464 15 H 4.872283 1.080564 4.025071 2.436775 4.761725 16 H 4.917853 1.080161 2.703681 3.719295 5.562043 17 S 2.970308 4.351914 3.783933 4.176195 3.946579 18 O 3.320153 3.678932 4.141162 3.184719 3.563493 19 O 3.248742 5.666516 4.747370 5.196101 4.297090 11 12 13 14 15 11 H 0.000000 12 H 2.491166 0.000000 13 H 5.563188 3.722056 0.000000 14 H 4.769939 2.444667 1.799850 0.000000 15 H 5.933224 5.613377 3.726282 5.104421 0.000000 16 H 6.002440 4.927785 2.085527 3.725719 1.801526 17 S 3.505618 3.254061 4.458798 4.140952 4.992201 18 O 4.035885 4.158816 4.593663 4.794998 4.061106 19 O 3.334701 3.441389 5.564358 4.857171 6.317795 16 17 18 19 16 H 0.000000 17 S 4.837590 0.000000 18 O 4.334855 1.413413 0.000000 19 O 6.166043 1.413220 2.606956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150821 0.8327762 0.8013141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2330075974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000096 0.000292 Rot= 1.000000 0.000069 0.000038 0.000050 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) = -0.899287313388E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001226581 -0.000229094 0.001328779 2 6 -0.000730844 -0.000155486 0.000724309 3 6 -0.000717817 -0.000142061 0.000713454 4 6 -0.000538455 -0.000134247 0.000614530 5 6 -0.000683414 -0.000165019 0.000802504 6 6 -0.000407921 -0.000155963 0.000426064 7 6 -0.000100347 0.000035004 0.000000357 8 6 -0.000034909 -0.000117166 0.000059364 9 1 -0.000150866 -0.000002524 0.000189356 10 1 -0.000065336 -0.000013018 0.000064480 11 1 -0.000017593 -0.000013320 0.000009644 12 1 -0.000066425 -0.000015647 0.000078150 13 1 0.000020559 -0.000006458 -0.000017183 14 1 0.000012547 -0.000011178 -0.000013354 15 1 -0.000014314 0.000006867 -0.000002899 16 1 0.000050494 -0.000002908 -0.000048552 17 16 0.002348748 0.000033332 -0.002363264 18 8 0.001911144 0.000472026 -0.002627499 19 8 0.000411332 0.000616861 0.000061762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627499 RMS 0.000727845 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005443170 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 5.76042 # 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 -1.026647 -1.641393 0.391738 2 6 0 -0.000223 -1.627974 1.265282 3 6 0 -1.719523 -0.408702 -0.028462 4 6 0 -1.188753 0.880811 0.490632 5 6 0 -0.039585 0.807737 1.411118 6 6 0 0.499770 -0.367354 1.797221 7 6 0 -2.786139 -0.480395 -0.841801 8 6 0 -1.714350 2.072270 0.159990 9 1 0 -1.387385 -2.572550 -0.048027 10 1 0 0.498251 -2.541474 1.584757 11 1 0 1.330870 -0.414643 2.502376 12 1 0 0.332978 1.756978 1.799357 13 1 0 -2.558434 2.190451 -0.503590 14 1 0 -1.341591 3.012653 0.536964 15 1 0 -3.173894 -1.411563 -1.229329 16 1 0 -3.341977 0.381438 -1.180980 17 16 0 1.493420 0.360464 -0.924363 18 8 0 0.841176 -0.748035 -1.508975 19 8 0 2.764613 0.576153 -0.346827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347890 0.000000 3 C 1.475186 2.473135 0.000000 4 C 2.529342 2.882132 1.487958 0.000000 5 C 2.830489 2.440391 2.524739 1.474184 0.000000 6 C 2.434853 1.456748 2.874038 2.473095 1.349378 7 C 2.442405 3.676692 1.343253 2.485941 3.778688 8 C 3.783905 4.225128 2.488124 1.343559 2.443195 9 H 1.091136 2.131015 2.189278 3.500759 3.920716 10 H 2.135124 1.088587 3.474149 3.969272 3.396562 11 H 3.393759 2.185036 3.963594 3.474740 2.136166 12 H 3.921594 3.442987 3.499122 2.189999 1.091142 13 H 4.222678 4.924807 2.772204 2.140014 3.452912 14 H 4.666951 4.885196 3.488296 2.137817 2.705738 15 H 2.700249 4.042537 2.136119 3.486262 4.660595 16 H 3.453409 4.603179 2.141255 2.771287 4.219774 17 S 3.477110 3.313518 3.423048 3.076853 2.829245 18 O 2.810616 3.029645 2.977288 3.282099 3.423903 19 O 4.453835 3.886051 4.602040 4.052562 3.317760 6 7 8 9 10 6 C 0.000000 7 C 4.215971 0.000000 8 C 3.678943 2.944217 0.000000 9 H 3.439358 2.638883 4.660958 0.000000 10 H 2.184477 4.574215 5.311515 2.494508 0.000000 11 H 1.090966 5.304489 4.576557 4.306975 2.461440 12 H 2.130871 4.659447 2.641683 5.011715 4.306977 13 H 4.603120 2.701788 1.080177 4.925960 6.007963 14 H 4.050100 4.023568 1.079528 5.615943 5.944007 15 H 4.873006 1.080558 4.024620 2.436182 4.762397 16 H 4.918271 1.080164 2.703013 3.718879 5.562379 17 S 2.987320 4.362165 3.794191 4.203520 3.963242 18 O 3.345506 3.697859 4.155752 3.229506 3.592381 19 O 3.258322 5.672049 4.749351 5.219454 4.311266 11 12 13 14 15 11 H 0.000000 12 H 2.491176 0.000000 13 H 5.563186 3.721791 0.000000 14 H 4.769828 2.444288 1.799854 0.000000 15 H 5.934001 5.613443 3.725586 5.104000 0.000000 16 H 6.003029 4.927455 2.084544 3.725073 1.801511 17 S 3.517067 3.273458 4.465806 4.148117 5.001690 18 O 4.054860 4.180720 4.604655 4.805530 4.079124 19 O 3.339949 3.451565 5.564653 4.855773 6.324215 16 17 18 19 16 H 0.000000 17 S 4.842247 0.000000 18 O 4.345348 1.412786 0.000000 19 O 6.166374 1.412799 2.608385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4080958 0.8264857 0.7971681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7615151881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937970473512E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.80D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-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 -0.001098658 -0.000196474 0.001172192 2 6 -0.000715993 -0.000147850 0.000711077 3 6 -0.000642452 -0.000124199 0.000630541 4 6 -0.000478575 -0.000119781 0.000537098 5 6 -0.000587908 -0.000147914 0.000676214 6 6 -0.000412854 -0.000152888 0.000422245 7 6 -0.000123978 0.000019471 0.000041375 8 6 -0.000068857 -0.000104821 0.000098615 9 1 -0.000132294 -0.000001224 0.000163939 10 1 -0.000067053 -0.000012701 0.000066631 11 1 -0.000021225 -0.000013252 0.000014287 12 1 -0.000052880 -0.000013345 0.000062107 13 1 0.000011914 -0.000005643 -0.000008513 14 1 0.000007808 -0.000010334 -0.000007073 15 1 -0.000016559 0.000004799 0.000002585 16 1 0.000040535 -0.000004307 -0.000037761 17 16 0.002184136 0.000057489 -0.002206098 18 8 0.001803227 0.000425168 -0.002400176 19 8 0.000371665 0.000547805 0.000060717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400176 RMS 0.000670140 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005201778 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.06360 # 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 -1.038511 -1.643431 0.404446 2 6 0 -0.008297 -1.629671 1.273272 3 6 0 -1.726161 -0.409952 -0.021455 4 6 0 -1.193791 0.879330 0.496437 5 6 0 -0.045845 0.806033 1.418300 6 6 0 0.495049 -0.368845 1.802027 7 6 0 -2.787898 -0.480337 -0.841306 8 6 0 -1.715380 2.071297 0.161269 9 1 0 -1.405253 -2.575425 -0.028493 10 1 0 0.489068 -2.543400 1.593933 11 1 0 1.328031 -0.416412 2.504865 12 1 0 0.326655 1.755187 1.806717 13 1 0 -2.557682 2.189959 -0.504482 14 1 0 -1.340800 3.011695 0.536400 15 1 0 -3.176344 -1.411236 -1.228770 16 1 0 -3.338593 0.382438 -1.186436 17 16 0 1.502410 0.360810 -0.933547 18 8 0 0.856060 -0.744768 -1.528770 19 8 0 2.767934 0.580665 -0.346171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 1.475033 2.472870 0.000000 4 C 2.529209 2.881659 1.487911 0.000000 5 C 2.830753 2.440307 2.524871 1.474105 0.000000 6 C 2.435079 1.456922 2.874117 2.472790 1.349131 7 C 2.442343 3.676764 1.343278 2.485845 3.778812 8 C 3.783714 4.224671 2.487991 1.343568 2.443023 9 H 1.091123 2.130852 2.189133 3.500801 3.921156 10 H 2.135022 1.088621 3.473948 3.968828 3.396422 11 H 3.393797 2.185084 3.963637 3.474524 2.136009 12 H 3.921817 3.442967 3.499156 2.189913 1.091109 13 H 4.222429 4.924363 2.772054 2.140043 3.452776 14 H 4.666797 4.884755 3.488177 2.137800 2.705476 15 H 2.700304 4.042827 2.136167 3.486194 4.660824 16 H 3.453321 4.603218 2.141262 2.771125 4.219747 17 S 3.501926 3.333812 3.442333 3.095677 2.850702 18 O 2.852073 3.062941 3.008648 3.307725 3.450165 19 O 4.472031 3.900723 4.613421 4.061337 3.328889 6 7 8 9 10 6 C 0.000000 7 C 4.216324 0.000000 8 C 3.678638 2.943856 0.000000 9 H 3.439615 2.638516 4.660924 0.000000 10 H 2.184497 4.574399 5.311078 2.494343 0.000000 11 H 1.090918 5.304886 4.576405 4.306981 2.461247 12 H 2.130702 4.659403 2.641464 5.012156 4.306914 13 H 4.602894 2.701283 1.080175 4.925804 6.007555 14 H 4.049717 4.023239 1.079529 5.615975 5.943558 15 H 4.873545 1.080552 4.024259 2.435726 4.762845 16 H 4.918552 1.080167 2.702475 3.718546 5.562550 17 S 3.005086 4.372959 3.805069 4.230261 3.981138 18 O 3.371329 3.717655 4.171181 3.273480 3.622297 19 O 3.268384 5.677865 4.751798 5.241881 4.326317 11 12 13 14 15 11 H 0.000000 12 H 2.491186 0.000000 13 H 5.563102 3.721568 0.000000 14 H 4.769636 2.443957 1.799858 0.000000 15 H 5.934568 5.613504 3.725042 5.103662 0.000000 16 H 6.003436 4.927215 2.083750 3.724558 1.801495 17 S 3.529470 3.291768 4.473726 4.155933 5.011790 18 O 4.074406 4.201847 4.616863 4.816860 4.098104 19 O 3.346026 3.460386 5.565706 4.854950 6.330963 16 17 18 19 16 H 0.000000 17 S 4.847652 0.000000 18 O 4.356937 1.412219 0.000000 19 O 6.167253 1.412409 2.609708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012566 0.8201962 0.7928727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2906332695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973371182101E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000982366 -0.000168280 0.001031376 2 6 -0.000693346 -0.000139415 0.000690393 3 6 -0.000573954 -0.000108427 0.000556620 4 6 -0.000425632 -0.000107080 0.000469939 5 6 -0.000507062 -0.000132610 0.000571041 6 6 -0.000412187 -0.000147911 0.000415661 7 6 -0.000143256 0.000008619 0.000073283 8 6 -0.000097341 -0.000093334 0.000129074 9 1 -0.000115908 -0.000000498 0.000141242 10 1 -0.000067394 -0.000012011 0.000067185 11 1 -0.000023904 -0.000013029 0.000018057 12 1 -0.000041860 -0.000011548 0.000048909 13 1 0.000004781 -0.000004920 -0.000001572 14 1 0.000003586 -0.000009416 -0.000001863 15 1 -0.000018348 0.000003332 0.000006827 16 1 0.000031752 -0.000005014 -0.000028673 17 16 0.002034396 0.000076402 -0.002063704 18 8 0.001693863 0.000379840 -0.002182712 19 8 0.000334181 0.000485300 0.000058916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182712 RMS 0.000617105 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004969848 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.36679 # 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 -1.050065 -1.645351 0.416668 2 6 0 -0.016820 -1.631409 1.281678 3 6 0 -1.732665 -0.411137 -0.014713 4 6 0 -1.198705 0.877913 0.501989 5 6 0 -0.051751 0.804351 1.424950 6 6 0 0.489922 -0.370411 1.807172 7 6 0 -2.789985 -0.480368 -0.840386 8 6 0 -1.716807 2.070328 0.163004 9 1 0 -1.422282 -2.578025 -0.010054 10 1 0 0.479074 -2.545417 1.603921 11 1 0 1.324511 -0.418273 2.508006 12 1 0 0.321178 1.753442 1.813019 13 1 0 -2.557683 2.189452 -0.504459 14 1 0 -1.340522 3.010704 0.536484 15 1 0 -3.179222 -1.411038 -1.227591 16 1 0 -3.335871 0.383243 -1.191025 17 16 0 1.511552 0.361268 -0.942946 18 8 0 0.871284 -0.741627 -1.548410 19 8 0 2.771240 0.585042 -0.345462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347603 0.000000 3 C 1.474895 2.472614 0.000000 4 C 2.529078 2.881226 1.487867 0.000000 5 C 2.830954 2.440219 2.524978 1.474032 0.000000 6 C 2.435269 1.457068 2.874164 2.472504 1.348914 7 C 2.442271 3.676751 1.343300 2.485774 3.778912 8 C 3.783538 4.224244 2.487871 1.343575 2.442870 9 H 1.091109 2.130722 2.189009 3.500812 3.921486 10 H 2.134937 1.088652 3.473747 3.968424 3.396285 11 H 3.393822 2.185120 3.963646 3.474309 2.135865 12 H 3.921976 3.442932 3.499183 2.189838 1.091077 13 H 4.222215 4.923946 2.771925 2.140069 3.452654 14 H 4.666644 4.884334 3.488064 2.137779 2.705235 15 H 2.700333 4.042992 2.136212 3.486143 4.661008 16 H 3.453227 4.603171 2.141266 2.771007 4.219727 17 S 3.526606 3.354941 3.461672 3.114523 2.871789 18 O 2.893066 3.096746 3.040066 3.333452 3.476048 19 O 4.489752 3.915804 4.624601 4.069940 3.339421 6 7 8 9 10 6 C 0.000000 7 C 4.216568 0.000000 8 C 3.678335 2.943561 0.000000 9 H 3.439825 2.638224 4.660888 0.000000 10 H 2.184510 4.574474 5.310672 2.494220 0.000000 11 H 1.090870 5.305155 4.576220 4.306974 2.461072 12 H 2.130554 4.659378 2.641278 5.012470 4.306837 13 H 4.602655 2.700879 1.080172 4.925688 6.007174 14 H 4.049335 4.022972 1.079530 5.615984 5.943134 15 H 4.873942 1.080546 4.023968 2.435383 4.763130 16 H 4.918727 1.080169 2.702040 3.718282 5.562605 17 S 3.023613 4.384301 3.816585 4.256420 4.000170 18 O 3.397525 3.738241 4.187391 3.316526 3.653037 19 O 3.278893 5.683949 4.754701 5.263376 4.342108 11 12 13 14 15 11 H 0.000000 12 H 2.491191 0.000000 13 H 5.562968 3.721378 0.000000 14 H 4.769402 2.443665 1.799861 0.000000 15 H 5.934971 5.613559 3.724615 5.103389 0.000000 16 H 6.003701 4.927041 2.083108 3.724145 1.801477 17 S 3.542844 3.309152 4.482545 4.164439 5.022495 18 O 4.094446 4.222226 4.630213 4.828961 4.117965 19 O 3.352902 3.467998 5.567480 4.854714 6.338019 16 17 18 19 16 H 0.000000 17 S 4.853817 0.000000 18 O 4.369578 1.411704 0.000000 19 O 6.168671 1.412047 2.610933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945719 0.8139193 0.7884298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8210297797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 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) = -0.100577687363E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877042 -0.000143993 0.000905763 2 6 -0.000664213 -0.000130209 0.000662791 3 6 -0.000512551 -0.000094507 0.000491414 4 6 -0.000379657 -0.000095757 0.000412653 5 6 -0.000439903 -0.000119110 0.000485307 6 6 -0.000406683 -0.000141153 0.000406189 7 6 -0.000157695 0.000001489 0.000096845 8 6 -0.000119912 -0.000082753 0.000151533 9 1 -0.000101491 -0.000000154 0.000121213 10 1 -0.000066511 -0.000011032 0.000066273 11 1 -0.000025743 -0.000012644 0.000020954 12 1 -0.000033198 -0.000010229 0.000038393 13 1 -0.000000835 -0.000004279 0.000003775 14 1 -0.000000028 -0.000008475 0.000002362 15 1 -0.000019588 0.000002342 0.000009912 16 1 0.000024181 -0.000005216 -0.000021150 17 16 0.001898215 0.000091037 -0.001934339 18 8 0.001583919 0.000335747 -0.001976086 19 8 0.000298734 0.000428896 0.000056198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976086 RMS 0.000568346 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004771964 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.66999 # 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 -1.061304 -1.647157 0.428399 2 6 0 -0.025717 -1.633170 1.290426 3 6 0 -1.739041 -0.412257 -0.008226 4 6 0 -1.203514 0.876557 0.507325 5 6 0 -0.057367 0.802692 1.431156 6 6 0 0.484420 -0.372037 1.812642 7 6 0 -2.792386 -0.480463 -0.839078 8 6 0 -1.718618 2.069369 0.165166 9 1 0 -1.438490 -2.580371 0.007299 10 1 0 0.468403 -2.547496 1.614580 11 1 0 1.320357 -0.420215 2.511773 12 1 0 0.316409 1.751741 1.818428 13 1 0 -2.558379 2.188936 -0.503615 14 1 0 -1.340755 3.009694 0.537184 15 1 0 -3.182502 -1.410931 -1.225866 16 1 0 -3.333791 0.383895 -1.194794 17 16 0 1.520860 0.361828 -0.952586 18 8 0 0.886788 -0.738641 -1.567806 19 8 0 2.774522 0.589281 -0.344706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347490 0.000000 3 C 1.474770 2.472369 0.000000 4 C 2.528949 2.880831 1.487825 0.000000 5 C 2.831107 2.440129 2.525064 1.473965 0.000000 6 C 2.435431 1.457192 2.874188 2.472238 1.348722 7 C 2.442195 3.676681 1.343318 2.485723 3.778992 8 C 3.783374 4.223852 2.487760 1.343579 2.442736 9 H 1.091093 2.130618 2.188902 3.500799 3.921732 10 H 2.134864 1.088679 3.473551 3.968055 3.396150 11 H 3.393839 2.185146 3.963631 3.474098 2.135733 12 H 3.922088 3.442885 3.499204 2.189772 1.091046 13 H 4.222025 4.923562 2.771810 2.140093 3.452546 14 H 4.666496 4.883942 3.487958 2.137755 2.705019 15 H 2.700347 4.043069 2.136253 3.486108 4.661154 16 H 3.453132 4.603067 2.141268 2.770921 4.219710 17 S 3.551156 3.376836 3.481088 3.133449 2.892644 18 O 2.933479 3.130869 3.071448 3.359226 3.501559 19 O 4.506984 3.931193 4.635574 4.078389 3.349452 6 7 8 9 10 6 C 0.000000 7 C 4.216733 0.000000 8 C 3.678046 2.943319 0.000000 9 H 3.439998 2.637992 4.660845 0.000000 10 H 2.184516 4.574474 5.310302 2.494128 0.000000 11 H 1.090823 5.305326 4.576021 4.306959 2.460915 12 H 2.130421 4.659365 2.641117 5.012689 4.306750 13 H 4.602419 2.700553 1.080168 4.925594 6.006826 14 H 4.048970 4.022751 1.079532 5.615973 5.942743 15 H 4.874233 1.080539 4.023731 2.435131 4.763300 16 H 4.918825 1.080170 2.701684 3.718072 5.562582 17 S 3.042902 4.396184 3.828744 4.282017 4.020221 18 O 3.423993 3.759524 4.204314 3.358547 3.684370 19 O 3.289809 5.690274 4.758039 5.283945 4.358481 11 12 13 14 15 11 H 0.000000 12 H 2.491191 0.000000 13 H 5.562808 3.721214 0.000000 14 H 4.769151 2.443405 1.799865 0.000000 15 H 5.935251 5.613608 3.724274 5.103166 0.000000 16 H 6.003859 4.926913 2.082587 3.723810 1.801458 17 S 3.557186 3.325820 4.492225 4.173661 5.033783 18 O 4.114893 4.241924 4.644608 4.841792 4.138601 19 O 3.360528 3.474590 5.569917 4.855062 6.345346 16 17 18 19 16 H 0.000000 17 S 4.860739 0.000000 18 O 4.383208 1.411233 0.000000 19 O 6.170601 1.411709 2.612067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880454 0.8076659 0.7838429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3532766951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103544618735E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-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 -0.000782026 -0.000123099 0.000794533 2 6 -0.000629997 -0.000120390 0.000629266 3 6 -0.000458106 -0.000082208 0.000434407 4 6 -0.000340375 -0.000085494 0.000364551 5 6 -0.000385235 -0.000107256 0.000417024 6 6 -0.000397222 -0.000132887 0.000394107 7 6 -0.000167248 -0.000002769 0.000113078 8 6 -0.000136596 -0.000073084 0.000166954 9 1 -0.000088825 -0.000000045 0.000103714 10 1 -0.000064571 -0.000009870 0.000064092 11 1 -0.000026857 -0.000012103 0.000023033 12 1 -0.000026647 -0.000009298 0.000030334 13 1 -0.000005025 -0.000003707 0.000007708 14 1 -0.000002999 -0.000007555 0.000005683 15 1 -0.000020250 0.000001713 0.000011964 16 1 0.000017805 -0.000005065 -0.000015035 17 16 0.001774287 0.000102164 -0.001816385 18 8 0.001474691 0.000292834 -0.001781528 19 8 0.000265196 0.000378119 0.000052497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816385 RMS 0.000523544 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629081 at pt 71 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.97318 # 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 -1.072227 -1.648853 0.439643 2 6 0 -0.034908 -1.634938 1.299436 3 6 0 -1.745297 -0.413313 -0.001974 4 6 0 -1.208250 0.875259 0.512490 5 6 0 -0.062771 0.801058 1.437024 6 6 0 0.478575 -0.373708 1.818419 7 6 0 -2.795078 -0.480598 -0.837426 8 6 0 -1.720790 2.068427 0.167717 9 1 0 -1.453902 -2.582486 0.023589 10 1 0 0.457203 -2.549607 1.625755 11 1 0 1.315617 -0.422222 2.516129 12 1 0 0.312187 1.750079 1.823139 13 1 0 -2.559691 2.188422 -0.502058 14 1 0 -1.341484 3.008675 0.538463 15 1 0 -3.186139 -1.410882 -1.223681 16 1 0 -3.332320 0.384429 -1.197799 17 16 0 1.530345 0.362485 -0.962493 18 8 0 0.902513 -0.735843 -1.586880 19 8 0 2.777768 0.593379 -0.343907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347393 0.000000 3 C 1.474655 2.472138 0.000000 4 C 2.528824 2.880470 1.487787 0.000000 5 C 2.831225 2.440039 2.525135 1.473903 0.000000 6 C 2.435571 1.457296 2.874197 2.471993 1.348552 7 C 2.442118 3.676577 1.343334 2.485688 3.779056 8 C 3.783219 4.223494 2.487655 1.343583 2.442619 9 H 1.091076 2.130534 2.188807 3.500767 3.921915 10 H 2.134800 1.088703 3.473364 3.967719 3.396020 11 H 3.393850 2.185164 3.963599 3.473893 2.135612 12 H 3.922167 3.442830 3.499220 2.189712 1.091017 13 H 4.221852 4.923210 2.771705 2.140116 3.452452 14 H 4.666351 4.883581 3.487856 2.137730 2.704827 15 H 2.700353 4.043090 2.136291 3.486083 4.661273 16 H 3.453038 4.602928 2.141268 2.770862 4.219694 17 S 3.575590 3.399418 3.500612 3.152524 2.913426 18 O 2.973210 3.165115 3.102716 3.385015 3.526732 19 O 4.523717 3.946787 4.646339 4.086712 3.359094 6 7 8 9 10 6 C 0.000000 7 C 4.216840 0.000000 8 C 3.677777 2.943116 0.000000 9 H 3.440143 2.637808 4.660793 0.000000 10 H 2.184517 4.574427 5.309968 2.494060 0.000000 11 H 1.090776 5.305427 4.575821 4.306940 2.460774 12 H 2.130299 4.659358 2.640977 5.012840 4.306656 13 H 4.602193 2.700287 1.080163 4.925509 6.006509 14 H 4.048631 4.022565 1.079533 5.615943 5.942388 15 H 4.874447 1.080533 4.023534 2.434951 4.763394 16 H 4.918868 1.080171 2.701391 3.717906 5.562509 17 S 3.062951 4.408595 3.841547 4.307080 4.041156 18 O 3.450642 3.781403 4.221879 3.399469 3.716055 19 O 3.301091 5.696806 4.761780 5.303603 4.375266 11 12 13 14 15 11 H 0.000000 12 H 2.491184 0.000000 13 H 5.562637 3.721071 0.000000 14 H 4.768900 2.443171 1.799868 0.000000 15 H 5.935440 5.613650 3.723999 5.102978 0.000000 16 H 6.003938 4.926814 2.082163 3.723533 1.801438 17 S 3.572490 3.342016 4.502714 4.183610 5.045619 18 O 4.135662 4.261047 4.659938 4.855309 4.159888 19 O 3.368848 3.480393 5.572939 4.855973 6.352894 16 17 18 19 16 H 0.000000 17 S 4.868404 0.000000 18 O 4.397749 1.410801 0.000000 19 O 6.173003 1.411392 2.613121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816764 0.8014453 0.7791170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8878195429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000106 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 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) = -0.106261430654E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696552 -0.000105108 0.000696575 2 6 -0.000592118 -0.000110161 0.000591161 3 6 -0.000410246 -0.000071297 0.000384949 4 6 -0.000307260 -0.000076076 0.000324755 5 6 -0.000341718 -0.000096769 0.000364029 6 6 -0.000384679 -0.000123524 0.000379940 7 6 -0.000172196 -0.000004867 0.000123120 8 6 -0.000147803 -0.000064287 0.000176379 9 1 -0.000077724 -0.000000074 0.000088552 10 1 -0.000061765 -0.000008634 0.000060897 11 1 -0.000027371 -0.000011431 0.000024392 12 1 -0.000021920 -0.000008629 0.000024453 13 1 -0.000007943 -0.000003194 0.000010407 14 1 -0.000005346 -0.000006677 0.000008220 15 1 -0.000020368 0.000001341 0.000013140 16 1 0.000012556 -0.000004686 -0.000010151 17 16 0.001661403 0.000110324 -0.001708378 18 8 0.001367620 0.000251258 -0.001600247 19 8 0.000233428 0.000332490 0.000047808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708378 RMS 0.000482446 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004562725 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 7.27639 # 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 -1.082833 -1.650442 0.450410 2 6 0 -0.044314 -1.636695 1.308623 3 6 0 -1.751446 -0.414305 0.004068 4 6 0 -1.212945 0.874018 0.517533 5 6 0 -0.068047 0.799453 1.442667 6 6 0 0.472417 -0.375406 1.824485 7 6 0 -2.798030 -0.480751 -0.835475 8 6 0 -1.723291 2.067509 0.170621 9 1 0 -1.468547 -2.584389 0.038853 10 1 0 0.445622 -2.551720 1.637280 11 1 0 1.310342 -0.424277 2.521037 12 1 0 0.308337 1.748450 1.827365 13 1 0 -2.561527 2.187920 -0.499902 14 1 0 -1.342682 3.007660 0.540280 15 1 0 -3.190077 -1.410862 -1.221128 16 1 0 -3.331415 0.384879 -1.200105 17 16 0 1.540017 0.363229 -0.972693 18 8 0 0.918405 -0.733266 -1.605567 19 8 0 2.780970 0.597334 -0.343075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347309 0.000000 3 C 1.474551 2.471923 0.000000 4 C 2.528703 2.880139 1.487752 0.000000 5 C 2.831317 2.439949 2.525195 1.473846 0.000000 6 C 2.435693 1.457386 2.874195 2.471766 1.348399 7 C 2.442044 3.676454 1.343348 2.485664 3.779108 8 C 3.783072 4.223167 2.487555 1.343585 2.442519 9 H 1.091060 2.130466 2.188723 3.500722 3.922051 10 H 2.134745 1.088725 3.473187 3.967412 3.395893 11 H 3.393857 2.185177 3.963556 3.473698 2.135499 12 H 3.922223 3.442770 3.499233 2.189655 1.090987 13 H 4.221689 4.922887 2.771605 2.140138 3.452370 14 H 4.666210 4.883251 3.487757 2.137703 2.704657 15 H 2.700355 4.043077 2.136326 3.486068 4.661370 16 H 3.452949 4.602772 2.141268 2.770822 4.219678 17 S 3.599922 3.422602 3.520278 3.171826 2.934302 18 O 3.012176 3.199299 3.133810 3.410802 3.551626 19 O 4.539943 3.962476 4.656900 4.094943 3.368475 6 7 8 9 10 6 C 0.000000 7 C 4.216907 0.000000 8 C 3.677531 2.942944 0.000000 9 H 3.440266 2.637663 4.660731 0.000000 10 H 2.184515 4.574353 5.309665 2.494009 0.000000 11 H 1.090730 5.305477 4.575629 4.306919 2.460646 12 H 2.130187 4.659353 2.640854 5.012943 4.306558 13 H 4.601982 2.700065 1.080158 4.925424 6.006220 14 H 4.048320 4.022405 1.079534 5.615895 5.942065 15 H 4.874606 1.080526 4.023368 2.434827 4.763440 16 H 4.918873 1.080171 2.701147 3.717774 5.562407 17 S 3.083757 4.421514 3.854986 4.331644 4.062830 18 O 3.477387 3.803773 4.240016 3.439231 3.747846 19 O 3.312696 5.703504 4.765885 5.322370 4.392288 11 12 13 14 15 11 H 0.000000 12 H 2.491172 0.000000 13 H 5.562466 3.720945 0.000000 14 H 4.768661 2.442961 1.799871 0.000000 15 H 5.935564 5.613685 3.723771 5.102818 0.000000 16 H 6.003960 4.926733 2.081818 3.723302 1.801417 17 S 3.588742 3.358006 4.513945 4.194289 5.057955 18 O 4.156675 4.279734 4.676083 4.869466 4.181693 19 O 3.377806 3.485656 5.576454 4.857416 6.360599 16 17 18 19 16 H 0.000000 17 S 4.876785 0.000000 18 O 4.413118 1.410402 0.000000 19 O 6.175830 1.411094 2.614102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754601 0.7952648 0.7742590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4249794099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108749800605E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619837 -0.000089577 0.000610582 2 6 -0.000551938 -0.000099783 0.000549985 3 6 -0.000368380 -0.000061551 0.000342283 4 6 -0.000279626 -0.000067364 0.000292256 5 6 -0.000307868 -0.000087349 0.000324030 6 6 -0.000369955 -0.000113484 0.000364413 7 6 -0.000173078 -0.000005388 0.000128154 8 6 -0.000154207 -0.000056275 0.000180884 9 1 -0.000067965 -0.000000164 0.000075485 10 1 -0.000058283 -0.000007423 0.000056963 11 1 -0.000027418 -0.000010658 0.000025171 12 1 -0.000018715 -0.000008087 0.000020456 13 1 -0.000009786 -0.000002729 0.000012066 14 1 -0.000007123 -0.000005853 0.000010091 15 1 -0.000020000 0.000001146 0.000013592 16 1 0.000008310 -0.000004170 -0.000006297 17 16 0.001558416 0.000115857 -0.001609104 18 8 0.001264101 0.000211275 -0.001433239 19 8 0.000203354 0.000291577 0.000042228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609104 RMS 0.000444846 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004594574 at pt 95 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.57959 # 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 -1.093121 -1.651927 0.460710 2 6 0 -0.053853 -1.638421 1.317906 3 6 0 -1.757502 -0.415231 0.009929 4 6 0 -1.217636 0.872835 0.522512 5 6 0 -0.073284 0.797880 1.448203 6 6 0 0.465972 -0.377114 1.830825 7 6 0 -2.801208 -0.480903 -0.833271 8 6 0 -1.726088 2.066623 0.173839 9 1 0 -1.482449 -2.586097 0.053126 10 1 0 0.433810 -2.553806 1.648992 11 1 0 1.304576 -0.426359 2.526463 12 1 0 0.304676 1.746852 1.831333 13 1 0 -2.563789 2.187442 -0.497270 14 1 0 -1.344317 3.006659 0.542595 15 1 0 -3.194250 -1.410845 -1.218297 16 1 0 -3.331029 0.385274 -1.201776 17 16 0 1.549887 0.364049 -0.983211 18 8 0 0.934416 -0.730945 -1.623815 19 8 0 2.784112 0.601142 -0.342220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347236 0.000000 3 C 1.474456 2.471724 0.000000 4 C 2.528586 2.879835 1.487721 0.000000 5 C 2.831389 2.439860 2.525246 1.473793 0.000000 6 C 2.435802 1.457463 2.874187 2.471557 1.348261 7 C 2.441975 3.676325 1.343362 2.485650 3.779151 8 C 3.782929 4.222868 2.487460 1.343587 2.442432 9 H 1.091043 2.130409 2.188647 3.500666 3.922153 10 H 2.134694 1.088744 3.473022 3.967128 3.395771 11 H 3.393862 2.185184 3.963507 3.473511 2.135393 12 H 3.922262 3.442706 3.499242 2.189601 1.090958 13 H 4.221534 4.922589 2.771509 2.140158 3.452299 14 H 4.666071 4.882947 3.487662 2.137675 2.704507 15 H 2.700357 4.043045 2.136359 3.486060 4.661450 16 H 3.452865 4.602610 2.141267 2.770797 4.219661 17 S 3.624163 3.446304 3.540117 3.191434 2.955447 18 O 3.050304 3.233251 3.164682 3.436590 3.576319 19 O 4.555651 3.978154 4.667256 4.103116 3.377726 6 7 8 9 10 6 C 0.000000 7 C 4.216947 0.000000 8 C 3.677307 2.942795 0.000000 9 H 3.440372 2.637549 4.660658 0.000000 10 H 2.184510 4.574265 5.309388 2.493969 0.000000 11 H 1.090685 5.305492 4.575448 4.306897 2.460532 12 H 2.130082 4.659347 2.640747 5.013011 4.306458 13 H 4.601786 2.699876 1.080152 4.925333 6.005954 14 H 4.048037 4.022266 1.079535 5.615832 5.941769 15 H 4.874728 1.080518 4.023223 2.434748 4.763458 16 H 4.918854 1.080171 2.700942 3.717670 5.562291 17 S 3.105317 4.434913 3.869048 4.355734 4.085095 18 O 3.504164 3.826534 4.258664 3.477780 3.779510 19 O 3.324587 5.710319 4.770309 5.340256 4.409370 11 12 13 14 15 11 H 0.000000 12 H 2.491155 0.000000 13 H 5.562299 3.720834 0.000000 14 H 4.768436 2.442773 1.799874 0.000000 15 H 5.935644 5.613713 3.723577 5.102678 0.000000 16 H 6.003944 4.926662 2.081537 3.723105 1.801395 17 S 3.605931 3.374070 4.525841 4.205697 5.070735 18 O 4.177870 4.298149 4.692923 4.884223 4.203878 19 O 3.387349 3.490642 5.580362 4.859356 6.368392 16 17 18 19 16 H 0.000000 17 S 4.885854 0.000000 18 O 4.429230 1.410032 0.000000 19 O 6.179028 1.410813 2.615018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693881 0.7891304 0.7692777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9649715063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 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) = -0.111029981035E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550986 -0.000076091 0.000535157 2 6 -0.000510701 -0.000089489 0.000507249 3 6 -0.000331788 -0.000052783 0.000305567 4 6 -0.000256697 -0.000059254 0.000266000 5 6 -0.000282183 -0.000078700 0.000294788 6 6 -0.000353918 -0.000103176 0.000348342 7 6 -0.000170604 -0.000004803 0.000129345 8 6 -0.000156638 -0.000048956 0.000181524 9 1 -0.000059375 -0.000000288 0.000064239 10 1 -0.000054317 -0.000006313 0.000052556 11 1 -0.000027120 -0.000009819 0.000025514 12 1 -0.000016729 -0.000007564 0.000018022 13 1 -0.000010759 -0.000002302 0.000012875 14 1 -0.000008416 -0.000005089 0.000011421 15 1 -0.000019240 0.000001062 0.000013482 16 1 0.000004928 -0.000003574 -0.000003292 17 16 0.001464327 0.000118929 -0.001517557 18 8 0.001165380 0.000173233 -0.001281116 19 8 0.000174837 0.000254977 0.000035884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517557 RMS 0.000410569 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004744167 at pt 95 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.88280 # 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 -1.103085 -1.653304 0.470551 2 6 0 -0.063449 -1.640098 1.327206 3 6 0 -1.763474 -0.416089 0.015634 4 6 0 -1.222358 0.871713 0.527480 5 6 0 -0.078568 0.796345 1.453753 6 6 0 0.459264 -0.378814 1.837430 7 6 0 -2.804576 -0.481038 -0.830855 8 6 0 -1.729146 2.065779 0.177334 9 1 0 -1.495618 -2.587620 0.066437 10 1 0 0.421914 -2.555840 1.660734 11 1 0 1.298354 -0.428449 2.532381 12 1 0 0.301023 1.745282 1.835265 13 1 0 -2.566376 2.187001 -0.494280 14 1 0 -1.346357 3.005684 0.545368 15 1 0 -3.198587 -1.410809 -1.215277 16 1 0 -3.331118 0.385637 -1.202868 17 16 0 1.559960 0.364932 -0.994066 18 8 0 0.950502 -0.728911 -1.641589 19 8 0 2.787180 0.604803 -0.341352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347173 0.000000 3 C 1.474369 2.471539 0.000000 4 C 2.528473 2.879554 1.487692 0.000000 5 C 2.831448 2.439774 2.525290 1.473743 0.000000 6 C 2.435901 1.457531 2.874177 2.471364 1.348136 7 C 2.441912 3.676197 1.343374 2.485643 3.779187 8 C 3.782791 4.222592 2.487367 1.343588 2.442359 9 H 1.091026 2.130363 2.188578 3.500603 3.922231 10 H 2.134649 1.088761 3.472867 3.966864 3.395654 11 H 3.393865 2.185189 3.963453 3.473333 2.135293 12 H 3.922289 3.442639 3.499248 2.189547 1.090927 13 H 4.221382 4.922311 2.771415 2.140178 3.452238 14 H 4.665935 4.882665 3.487569 2.137646 2.704373 15 H 2.700361 4.043004 2.136389 3.486056 4.661520 16 H 3.452788 4.602449 2.141266 2.770783 4.219644 17 S 3.648313 3.470433 3.560155 3.211421 2.977030 18 O 3.087532 3.266818 3.195295 3.462394 3.600907 19 O 4.570820 3.993714 4.677404 4.111265 3.386975 6 7 8 9 10 6 C 0.000000 7 C 4.216970 0.000000 8 C 3.677103 2.942664 0.000000 9 H 3.440466 2.637459 4.660575 0.000000 10 H 2.184504 4.574172 5.309133 2.493937 0.000000 11 H 1.090639 5.305483 4.575279 4.306876 2.460428 12 H 2.129983 4.659339 2.640652 5.013054 4.306358 13 H 4.601605 2.699713 1.080146 4.925234 6.005705 14 H 4.047779 4.022141 1.079536 5.615755 5.941496 15 H 4.874823 1.080509 4.023094 2.434703 4.763460 16 H 4.918820 1.080170 2.700768 3.717587 5.562171 17 S 3.127628 4.448761 3.883719 4.379360 4.107800 18 O 3.530928 3.849589 4.277766 3.515061 3.810828 19 O 3.336733 5.717201 4.775006 5.357259 4.426341 11 12 13 14 15 11 H 0.000000 12 H 2.491133 0.000000 13 H 5.562140 3.720736 0.000000 14 H 4.768227 2.442603 1.799877 0.000000 15 H 5.935693 5.613732 3.723408 5.102552 0.000000 16 H 6.003901 4.926595 2.081307 3.722936 1.801371 17 S 3.624047 3.390487 4.538323 4.217832 5.083892 18 O 4.199203 4.316476 4.710339 4.899545 4.226306 19 O 3.397434 3.495616 5.584559 4.861751 6.376193 16 17 18 19 16 H 0.000000 17 S 4.895577 0.000000 18 O 4.446005 1.409688 0.000000 19 O 6.182540 1.410546 2.615874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634491 0.7830462 0.7641841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5079470116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 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) = -0.113121091228E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489098 -0.000064320 0.000468904 2 6 -0.000469492 -0.000079483 0.000464325 3 6 -0.000299720 -0.000044822 0.000273969 4 6 -0.000237670 -0.000051672 0.000244925 5 6 -0.000263200 -0.000070597 0.000274195 6 6 -0.000337349 -0.000092922 0.000332490 7 6 -0.000165542 -0.000003472 0.000127752 8 6 -0.000155967 -0.000042234 0.000179288 9 1 -0.000051778 -0.000000428 0.000054542 10 1 -0.000050050 -0.000005353 0.000047914 11 1 -0.000026598 -0.000008946 0.000025571 12 1 -0.000015683 -0.000006981 0.000016840 13 1 -0.000011058 -0.000001905 0.000013024 14 1 -0.000009317 -0.000004382 0.000012327 15 1 -0.000018183 0.000001042 0.000012965 16 1 0.000002254 -0.000002939 -0.000000960 17 16 0.001378237 0.000119615 -0.001432927 18 8 0.001072468 0.000137483 -0.001144072 19 8 0.000147747 0.000222318 0.000028928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432927 RMS 0.000379446 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005031347 at pt 95 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.18601 # 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 -1.112710 -1.654572 0.479933 2 6 0 -0.073027 -1.641710 1.336449 3 6 0 -1.769370 -0.416874 0.021206 4 6 0 -1.227143 0.870656 0.532488 5 6 0 -0.083984 0.794855 1.459430 6 6 0 0.452307 -0.380486 1.844296 7 6 0 -2.808097 -0.481141 -0.828263 8 6 0 -1.732431 2.064986 0.181072 9 1 0 -1.508051 -2.588969 0.078799 10 1 0 0.410069 -2.557797 1.672358 11 1 0 1.291703 -0.430525 2.538780 12 1 0 0.297204 1.743742 1.839381 13 1 0 -2.569190 2.186608 -0.491045 14 1 0 -1.348771 3.004748 0.548566 15 1 0 -3.203017 -1.410738 -1.212148 16 1 0 -3.331639 0.385991 -1.203429 17 16 0 1.570237 0.365860 -1.005273 18 8 0 0.966624 -0.727199 -1.658868 19 8 0 2.790154 0.608315 -0.340483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347117 0.000000 3 C 1.474290 2.471369 0.000000 4 C 2.528366 2.879291 1.487666 0.000000 5 C 2.831499 2.439691 2.525331 1.473696 0.000000 6 C 2.435993 1.457590 2.874166 2.471184 1.348020 7 C 2.441856 3.676072 1.343385 2.485641 3.779219 8 C 3.782656 4.222334 2.487278 1.343590 2.442295 9 H 1.091009 2.130323 2.188516 3.500535 3.922291 10 H 2.134607 1.088775 3.472723 3.966617 3.395541 11 H 3.393868 2.185189 3.963398 3.473163 2.135197 12 H 3.922308 3.442571 3.499250 2.189494 1.090896 13 H 4.221232 4.922050 2.771323 2.140196 3.452184 14 H 4.665801 4.882402 3.487479 2.137616 2.704253 15 H 2.700367 4.042961 2.136416 3.486056 4.661581 16 H 3.452717 4.602293 2.141263 2.770778 4.219627 17 S 3.672355 3.494898 3.580406 3.231851 2.999208 18 O 3.123799 3.299868 3.225618 3.488236 3.625494 19 O 4.585421 4.009054 4.687333 4.119414 3.396344 6 7 8 9 10 6 C 0.000000 7 C 4.216983 0.000000 8 C 3.676918 2.942546 0.000000 9 H 3.440549 2.637389 4.660483 0.000000 10 H 2.184497 4.574079 5.308894 2.493910 0.000000 11 H 1.090594 5.305459 4.575122 4.306855 2.460335 12 H 2.129889 4.659327 2.640569 5.013081 4.306260 13 H 4.601438 2.699569 1.080139 4.925126 6.005470 14 H 4.047543 4.022028 1.079537 5.615667 5.941239 15 H 4.874902 1.080500 4.022977 2.434684 4.763456 16 H 4.918777 1.080168 2.700618 3.717522 5.562051 17 S 3.150690 4.463021 3.898982 4.402509 4.130795 18 O 3.557653 3.872850 4.297275 3.551013 3.841603 19 O 3.349107 5.724094 4.779925 5.373359 4.443039 11 12 13 14 15 11 H 0.000000 12 H 2.491109 0.000000 13 H 5.561988 3.720649 0.000000 14 H 4.768034 2.442452 1.799880 0.000000 15 H 5.935721 5.613744 3.723254 5.102436 0.000000 16 H 6.003842 4.926529 2.081116 3.722787 1.801347 17 S 3.643092 3.407526 4.551309 4.230692 5.097358 18 O 4.220656 4.334907 4.728220 4.915409 4.248846 19 O 3.408034 3.500829 5.588940 4.864566 6.383923 16 17 18 19 16 H 0.000000 17 S 4.905921 0.000000 18 O 4.463371 1.409366 0.000000 19 O 6.186312 1.410293 2.616677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576294 0.7770157 0.7589921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0540360821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115041276819E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-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 -0.000433312 -0.000053979 0.000410526 2 6 -0.000429204 -0.000069914 0.000422373 3 6 -0.000271439 -0.000037528 0.000246691 4 6 -0.000221788 -0.000044571 0.000228048 5 6 -0.000249545 -0.000062885 0.000260341 6 6 -0.000320924 -0.000082965 0.000317497 7 6 -0.000158648 -0.000001673 0.000124300 8 6 -0.000153022 -0.000036032 0.000175048 9 1 -0.000045016 -0.000000577 0.000046136 10 1 -0.000045646 -0.000004563 0.000043239 11 1 -0.000025957 -0.000008066 0.000025464 12 1 -0.000015331 -0.000006306 0.000016612 13 1 -0.000010853 -0.000001534 0.000012685 14 1 -0.000009922 -0.000003732 0.000012919 15 1 -0.000016928 0.000001053 0.000012173 16 1 0.000000140 -0.000002284 0.000000852 17 16 0.001299367 0.000117977 -0.001354549 18 8 0.000986086 0.000104326 -0.001021885 19 8 0.000121943 0.000193252 0.000021530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354549 RMS 0.000351309 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005471887 at pt 143 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.48922 # 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 -1.121971 -1.655727 0.488849 2 6 0 -0.082516 -1.643238 1.345569 3 6 0 -1.775188 -0.417579 0.026664 4 6 0 -1.232017 0.869671 0.537582 5 6 0 -0.089610 0.793421 1.465343 6 6 0 0.445113 -0.382112 1.851430 7 6 0 -2.811737 -0.481197 -0.825528 8 6 0 -1.735910 2.064254 0.185024 9 1 0 -1.519723 -2.590147 0.090207 10 1 0 0.398404 -2.559655 1.683734 11 1 0 1.284635 -0.432567 2.545661 12 1 0 0.293059 1.742240 1.843882 13 1 0 -2.572140 2.186276 -0.487668 14 1 0 -1.351534 3.003862 0.552164 15 1 0 -3.207473 -1.410614 -1.208982 16 1 0 -3.332559 0.386352 -1.203494 17 16 0 1.580714 0.366814 -1.016841 18 8 0 0.982749 -0.725836 -1.675644 19 8 0 2.793011 0.611674 -0.339624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347068 0.000000 3 C 1.474217 2.471212 0.000000 4 C 2.528264 2.879046 1.487644 0.000000 5 C 2.831543 2.439611 2.525370 1.473652 0.000000 6 C 2.436078 1.457644 2.874155 2.471017 1.347913 7 C 2.441806 3.675955 1.343395 2.485644 3.779248 8 C 3.782524 4.222094 2.487191 1.343591 2.442241 9 H 1.090991 2.130290 2.188458 3.500465 3.922340 10 H 2.134567 1.088788 3.472589 3.966385 3.395433 11 H 3.393869 2.185188 3.963343 3.473001 2.135107 12 H 3.922321 3.442503 3.499249 2.189441 1.090864 13 H 4.221085 4.921804 2.771232 2.140214 3.452137 14 H 4.665670 4.882154 3.487391 2.137585 2.704145 15 H 2.700376 4.042920 2.136440 3.486059 4.661636 16 H 3.452653 4.602145 2.141261 2.770779 4.219611 17 S 3.696252 3.519605 3.600869 3.252777 3.022120 18 O 3.159045 3.332288 3.255624 3.514143 3.650190 19 O 4.599409 4.024073 4.697018 4.127579 3.405942 6 7 8 9 10 6 C 0.000000 7 C 4.216989 0.000000 8 C 3.676749 2.942438 0.000000 9 H 3.440626 2.637335 4.660384 0.000000 10 H 2.184490 4.573990 5.308669 2.493886 0.000000 11 H 1.090549 5.305425 4.574977 4.306835 2.460249 12 H 2.129800 4.659311 2.640496 5.013095 4.306163 13 H 4.601283 2.699438 1.080131 4.925010 6.005245 14 H 4.047327 4.021923 1.079537 5.615570 5.940997 15 H 4.874969 1.080490 4.022867 2.434685 4.763449 16 H 4.918730 1.080165 2.700486 3.717470 5.561936 17 S 3.174501 4.477650 3.914816 4.425142 4.153935 18 O 3.584334 3.896237 4.317151 3.585561 3.871662 19 O 3.361689 5.730940 4.785016 5.388514 4.459310 11 12 13 14 15 11 H 0.000000 12 H 2.491084 0.000000 13 H 5.561846 3.720571 0.000000 14 H 4.767856 2.442316 1.799883 0.000000 15 H 5.935735 5.613750 3.723111 5.102327 0.000000 16 H 6.003771 4.926463 2.080954 3.722654 1.801323 17 S 3.663071 3.425433 4.564719 4.244276 5.111057 18 O 4.242235 4.353634 4.746463 4.931800 4.271376 19 O 3.419138 3.506514 5.593401 4.867761 6.391498 16 17 18 19 16 H 0.000000 17 S 4.916856 0.000000 18 O 4.481269 1.409066 0.000000 19 O 6.190287 1.410051 2.617429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519144 0.7710424 0.7537179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6033971851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 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) = -0.116807747252E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.46D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-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 -0.000382838 -0.000044829 0.000358857 2 6 -0.000390532 -0.000060872 0.000382287 3 6 -0.000246299 -0.000030815 0.000223020 4 6 -0.000208385 -0.000037920 0.000214494 5 6 -0.000239988 -0.000055491 0.000251563 6 6 -0.000305157 -0.000073472 0.000303795 7 6 -0.000150601 0.000000402 0.000119741 8 6 -0.000148516 -0.000030289 0.000169532 9 1 -0.000038957 -0.000000725 0.000038809 10 1 -0.000041245 -0.000003938 0.000038687 11 1 -0.000025282 -0.000007202 0.000025295 12 1 -0.000015481 -0.000005537 0.000017077 13 1 -0.000010295 -0.000001188 0.000012022 14 1 -0.000010308 -0.000003133 0.000013278 15 1 -0.000015555 0.000001085 0.000011219 16 1 -0.000001549 -0.000001629 0.000002278 17 16 0.001226954 0.000114110 -0.001281843 18 8 0.000906662 0.000073967 -0.000913998 19 8 0.000097372 0.000167474 0.000013885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281843 RMS 0.000325972 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006066409 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 8.79242 # 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 -1.130836 -1.656761 0.497281 2 6 0 -0.091852 -1.644666 1.354510 3 6 0 -1.780923 -0.418198 0.032017 4 6 0 -1.237001 0.868766 0.542801 5 6 0 -0.095511 0.792054 1.471586 6 6 0 0.437689 -0.383673 1.858841 7 6 0 -2.815463 -0.481196 -0.822673 8 6 0 -1.739555 2.063595 0.189162 9 1 0 -1.530594 -2.591155 0.100639 10 1 0 0.387035 -2.561394 1.694747 11 1 0 1.277153 -0.434551 2.553040 12 1 0 0.288445 1.740784 1.848948 13 1 0 -2.575143 2.186015 -0.484241 14 1 0 -1.354624 3.003039 0.556141 15 1 0 -3.211891 -1.410426 -1.205837 16 1 0 -3.333853 0.386737 -1.203084 17 16 0 1.591380 0.367769 -1.028770 18 8 0 0.998845 -0.724848 -1.691919 19 8 0 2.795726 0.614881 -0.338785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347025 0.000000 3 C 1.474151 2.471067 0.000000 4 C 2.528167 2.878815 1.487625 0.000000 5 C 2.831583 2.439533 2.525407 1.473610 0.000000 6 C 2.436159 1.457692 2.874146 2.470860 1.347814 7 C 2.441762 3.675846 1.343405 2.485651 3.779277 8 C 3.782397 4.221867 2.487107 1.343592 2.442194 9 H 1.090974 2.130261 2.188405 3.500394 3.922380 10 H 2.134530 1.088800 3.472463 3.966165 3.395330 11 H 3.393870 2.185184 3.963288 3.472847 2.135020 12 H 3.922330 3.442436 3.499246 2.189388 1.090831 13 H 4.220941 4.921571 2.771143 2.140231 3.452096 14 H 4.665542 4.881920 3.487305 2.137554 2.704045 15 H 2.700386 4.042882 2.136462 3.486064 4.661689 16 H 3.452595 4.602005 2.141258 2.770786 4.219597 17 S 3.719947 3.544458 3.621524 3.274228 3.045882 18 O 3.193211 3.363988 3.285286 3.540139 3.675102 19 O 4.612727 4.038676 4.706428 4.135763 3.415857 6 7 8 9 10 6 C 0.000000 7 C 4.216993 0.000000 8 C 3.676594 2.942338 0.000000 9 H 3.440696 2.637294 4.660279 0.000000 10 H 2.184482 4.573906 5.308455 2.493865 0.000000 11 H 1.090505 5.305386 4.574843 4.306815 2.460170 12 H 2.129716 4.659291 2.640432 5.013101 4.306069 13 H 4.601140 2.699316 1.080123 4.924889 6.005030 14 H 4.047127 4.021825 1.079537 5.615466 5.940767 15 H 4.875030 1.080480 4.022762 2.434700 4.763443 16 H 4.918683 1.080161 2.700368 3.717429 5.561826 17 S 3.199057 4.492602 3.931198 4.447192 4.177079 18 O 3.610983 3.919681 4.337364 3.618623 3.900862 19 O 3.374464 5.737680 4.790227 5.402666 4.475016 11 12 13 14 15 11 H 0.000000 12 H 2.491059 0.000000 13 H 5.561711 3.720502 0.000000 14 H 4.767692 2.442194 1.799885 0.000000 15 H 5.935740 5.613750 3.722975 5.102223 0.000000 16 H 6.003695 4.926396 2.080812 3.722533 1.801299 17 S 3.683995 3.444426 4.578476 4.258583 5.124914 18 O 4.263967 4.372842 4.764977 4.948710 4.293786 19 O 3.430747 3.512875 5.597843 4.871303 6.398837 16 17 18 19 16 H 0.000000 17 S 4.928352 0.000000 18 O 4.499651 1.408785 0.000000 19 O 6.194417 1.409821 2.618134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462894 0.7651298 0.7483800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1562462271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 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) = -0.118436713173E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.94D-09 Max=9.53D-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 -0.000337012 -0.000036692 0.000312946 2 6 -0.000353959 -0.000052397 0.000344666 3 6 -0.000223755 -0.000024605 0.000202347 4 6 -0.000196889 -0.000031694 0.000203512 5 6 -0.000233473 -0.000048398 0.000246451 6 6 -0.000290401 -0.000064536 0.000291607 7 6 -0.000141969 0.000002607 0.000114654 8 6 -0.000143037 -0.000024966 0.000163311 9 1 -0.000033483 -0.000000854 0.000032380 10 1 -0.000036957 -0.000003451 0.000034365 11 1 -0.000024639 -0.000006373 0.000025121 12 1 -0.000015973 -0.000004710 0.000017998 13 1 -0.000009486 -0.000000870 0.000011168 14 1 -0.000010545 -0.000002587 0.000013478 15 1 -0.000014135 0.000001130 0.000010197 16 1 -0.000002917 -0.000000987 0.000003417 17 16 0.001160296 0.000108135 -0.001214220 18 8 0.000834386 0.000046559 -0.000819539 19 8 0.000073949 0.000144689 0.000006142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214220 RMS 0.000303225 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006813303 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.09563 # 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 -1.139265 -1.657668 0.505208 2 6 0 -0.100974 -1.645979 1.363221 3 6 0 -1.786561 -0.418722 0.037272 4 6 0 -1.242105 0.867950 0.548173 5 6 0 -0.101742 0.790767 1.478240 6 6 0 0.430038 -0.385151 1.866544 7 6 0 -2.819245 -0.481127 -0.819718 8 6 0 -1.743339 2.063019 0.193465 9 1 0 -1.540610 -2.591995 0.110062 10 1 0 0.376064 -2.562998 1.705300 11 1 0 1.269254 -0.436459 2.560943 12 1 0 0.283242 1.739386 1.854733 13 1 0 -2.578126 2.185838 -0.480845 14 1 0 -1.358025 3.002291 0.560481 15 1 0 -3.216216 -1.410162 -1.202762 16 1 0 -3.335502 0.387159 -1.202209 17 16 0 1.602216 0.368698 -1.041051 18 8 0 1.014888 -0.724256 -1.707710 19 8 0 2.798268 0.617934 -0.337977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346986 0.000000 3 C 1.474091 2.470932 0.000000 4 C 2.528076 2.878598 1.487608 0.000000 5 C 2.831622 2.439460 2.525444 1.473571 0.000000 6 C 2.436236 1.457736 2.874139 2.470714 1.347722 7 C 2.441723 3.675745 1.343414 2.485660 3.779306 8 C 3.782274 4.221654 2.487026 1.343593 2.442153 9 H 1.090956 2.130236 2.188357 3.500324 3.922414 10 H 2.134494 1.088810 3.472346 3.965958 3.395232 11 H 3.393871 2.185177 3.963235 3.472700 2.134937 12 H 3.922336 3.442369 3.499240 2.189334 1.090797 13 H 4.220801 4.921350 2.771056 2.140247 3.452059 14 H 4.665418 4.881699 3.487222 2.137522 2.703954 15 H 2.700398 4.042847 2.136481 3.486070 4.661739 16 H 3.452542 4.601875 2.141255 2.770795 4.219586 17 S 3.743366 3.569356 3.642337 3.296217 3.070577 18 O 3.226242 3.394899 3.314579 3.566252 3.700330 19 O 4.625310 4.052775 4.715520 4.143958 3.426161 6 7 8 9 10 6 C 0.000000 7 C 4.216996 0.000000 8 C 3.676452 2.942242 0.000000 9 H 3.440762 2.637264 4.660172 0.000000 10 H 2.184475 4.573828 5.308253 2.493846 0.000000 11 H 1.090461 5.305345 4.574719 4.306796 2.460098 12 H 2.129636 4.659270 2.640375 5.013101 4.305980 13 H 4.601008 2.699199 1.080114 4.924764 6.004824 14 H 4.046942 4.021730 1.079537 5.615358 5.940549 15 H 4.875086 1.080470 4.022661 2.434726 4.763437 16 H 4.918638 1.080157 2.700258 3.717397 5.561722 17 S 3.224344 4.507827 3.948100 4.468570 4.200088 18 O 3.637627 3.943123 4.357888 3.650111 3.929085 19 O 3.387418 5.744255 4.795508 5.415741 4.490032 11 12 13 14 15 11 H 0.000000 12 H 2.491034 0.000000 13 H 5.561586 3.720439 0.000000 14 H 4.767540 2.442084 1.799889 0.000000 15 H 5.935740 5.613746 3.722841 5.102121 0.000000 16 H 6.003617 4.926329 2.080681 3.722419 1.801275 17 S 3.705874 3.464685 4.592503 4.273610 5.138850 18 O 4.285898 4.392703 4.783680 4.966141 4.315980 19 O 3.442871 3.520084 5.602174 4.875158 6.405861 16 17 18 19 16 H 0.000000 17 S 4.940381 0.000000 18 O 4.518481 1.408523 0.000000 19 O 6.198652 1.409601 2.618795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407411 0.7592828 0.7429983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7128786518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 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) = -0.119943254473E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-09 Max=9.41D-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 -0.000295287 -0.000029420 0.000271997 2 6 -0.000319781 -0.000044473 0.000309872 3 6 -0.000203374 -0.000018860 0.000184178 4 6 -0.000186831 -0.000025875 0.000194480 5 6 -0.000229103 -0.000041634 0.000243819 6 6 -0.000276840 -0.000056227 0.000280931 7 6 -0.000133195 0.000004841 0.000109440 8 6 -0.000137036 -0.000020040 0.000156808 9 1 -0.000028504 -0.000000937 0.000026718 10 1 -0.000032863 -0.000003065 0.000030337 11 1 -0.000024069 -0.000005596 0.000024966 12 1 -0.000016687 -0.000003881 0.000019175 13 1 -0.000008507 -0.000000579 0.000010235 14 1 -0.000010686 -0.000002095 0.000013564 15 1 -0.000012720 0.000001190 0.000009172 16 1 -0.000004048 -0.000000372 0.000004352 17 16 0.001098652 0.000100229 -0.001151067 18 8 0.000769208 0.000022164 -0.000737427 19 8 0.000051670 0.000124629 -0.000001550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151067 RMS 0.000282832 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007698896 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.39883 # 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 -1.147216 -1.658440 0.512605 2 6 0 -0.109830 -1.647164 1.371663 3 6 0 -1.792087 -0.419143 0.042429 4 6 0 -1.247337 0.867234 0.553720 5 6 0 -0.108346 0.789574 1.485370 6 6 0 0.422164 -0.386530 1.874552 7 6 0 -2.823059 -0.480980 -0.816675 8 6 0 -1.747237 2.062535 0.197912 9 1 0 -1.549714 -2.592663 0.118434 10 1 0 0.365578 -2.564452 1.715317 11 1 0 1.260928 -0.438269 2.569395 12 1 0 0.277354 1.738061 1.861361 13 1 0 -2.581028 2.185753 -0.477542 14 1 0 -1.361723 3.001629 0.565173 15 1 0 -3.220400 -1.409814 -1.199794 16 1 0 -3.337495 0.387627 -1.200871 17 16 0 1.613199 0.369573 -1.053664 18 8 0 1.030858 -0.724074 -1.723040 19 8 0 2.800608 0.620835 -0.337208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346952 0.000000 3 C 1.474036 2.470808 0.000000 4 C 2.527992 2.878394 1.487594 0.000000 5 C 2.831659 2.439390 2.525482 1.473534 0.000000 6 C 2.436311 1.457777 2.874134 2.470577 1.347636 7 C 2.441690 3.675653 1.343423 2.485671 3.779336 8 C 3.782157 4.221453 2.486949 1.343594 2.442118 9 H 1.090939 2.130215 2.188312 3.500256 3.922446 10 H 2.134460 1.088819 3.472236 3.965762 3.395139 11 H 3.393871 2.185169 3.963184 3.472560 2.134858 12 H 3.922342 3.442305 3.499233 2.189280 1.090762 13 H 4.220667 4.921142 2.770971 2.140263 3.452028 14 H 4.665300 4.881490 3.487142 2.137489 2.703869 15 H 2.700410 4.042818 2.136498 3.486077 4.661790 16 H 3.452494 4.601753 2.141251 2.770807 4.219580 17 S 3.766420 3.594199 3.663258 3.318737 3.096257 18 O 3.258090 3.424974 3.343483 3.592501 3.725964 19 O 4.637089 4.066289 4.724249 4.152147 3.436899 6 7 8 9 10 6 C 0.000000 7 C 4.217001 0.000000 8 C 3.676322 2.942150 0.000000 9 H 3.440825 2.637242 4.660064 0.000000 10 H 2.184469 4.573756 5.308061 2.493827 0.000000 11 H 1.090417 5.305303 4.574604 4.306777 2.460032 12 H 2.129561 4.659247 2.640325 5.013097 4.305895 13 H 4.600885 2.699084 1.080105 4.924638 6.004629 14 H 4.046770 4.021638 1.079537 5.615249 5.940342 15 H 4.875140 1.080459 4.022561 2.434759 4.763434 16 H 4.918595 1.080152 2.700154 3.717372 5.561625 17 S 3.250338 4.523272 3.965488 4.489172 4.222832 18 O 3.664302 3.966518 4.378705 3.679945 3.956247 19 O 3.400538 5.750610 4.800807 5.427658 4.504251 11 12 13 14 15 11 H 0.000000 12 H 2.491012 0.000000 13 H 5.561469 3.720382 0.000000 14 H 4.767400 2.441983 1.799892 0.000000 15 H 5.935738 5.613739 3.722707 5.102021 0.000000 16 H 6.003541 4.926263 2.080554 3.722310 1.801251 17 S 3.728707 3.486347 4.606730 4.289349 5.152790 18 O 4.308087 4.413367 4.802507 4.984097 4.337882 19 O 3.455525 3.528273 5.606306 4.879291 6.412498 16 17 18 19 16 H 0.000000 17 S 4.952914 0.000000 18 O 4.537735 1.408278 0.000000 19 O 6.202951 1.409391 2.619413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352586 0.7535072 0.7375931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2736706205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 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) = -0.121341149127E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.27D-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 -0.000257244 -0.000022893 0.000235412 2 6 -0.000288124 -0.000037062 0.000278013 3 6 -0.000184831 -0.000013559 0.000168115 4 6 -0.000177841 -0.000020459 0.000186885 5 6 -0.000226126 -0.000035246 0.000242684 6 6 -0.000264496 -0.000048579 0.000271582 7 6 -0.000124596 0.000007036 0.000104360 8 6 -0.000130824 -0.000015492 0.000150302 9 1 -0.000023947 -0.000000938 0.000021727 10 1 -0.000029018 -0.000002735 0.000026639 11 1 -0.000023598 -0.000004884 0.000024825 12 1 -0.000017537 -0.000003114 0.000020441 13 1 -0.000007413 -0.000000319 0.000009310 14 1 -0.000010769 -0.000001661 0.000013566 15 1 -0.000011350 0.000001274 0.000008194 16 1 -0.000004992 0.000000193 0.000005137 17 16 0.001041326 0.000090633 -0.001091633 18 8 0.000710877 0.000000767 -0.000666449 19 8 0.000030503 0.000107038 -0.000009109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091633 RMS 0.000264528 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008707636 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.70202 # 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 -1.154649 -1.659071 0.519447 2 6 0 -0.118373 -1.648209 1.379802 3 6 0 -1.797482 -0.419455 0.047484 4 6 0 -1.252694 0.866624 0.559452 5 6 0 -0.115350 0.788484 1.493017 6 6 0 0.414071 -0.387794 1.882875 7 6 0 -2.826884 -0.480747 -0.813553 8 6 0 -1.751228 2.062153 0.202488 9 1 0 -1.557846 -2.593158 0.125717 10 1 0 0.355650 -2.565742 1.724737 11 1 0 1.252169 -0.439965 2.578420 12 1 0 0.270710 1.736820 1.868921 13 1 0 -2.583798 2.185769 -0.474383 14 1 0 -1.365705 3.001064 0.570208 15 1 0 -3.224406 -1.409374 -1.196957 16 1 0 -3.339824 0.388151 -1.199070 17 16 0 1.624298 0.370363 -1.066578 18 8 0 1.046740 -0.724308 -1.737943 19 8 0 2.802714 0.623587 -0.336486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346921 0.000000 3 C 1.473985 2.470692 0.000000 4 C 2.527914 2.878202 1.487583 0.000000 5 C 2.831697 2.439324 2.525520 1.473500 0.000000 6 C 2.436383 1.457815 2.874132 2.470450 1.347556 7 C 2.441660 3.675569 1.343431 2.485684 3.779369 8 C 3.782046 4.221264 2.486874 1.343595 2.442088 9 H 1.090922 2.130198 2.188272 3.500191 3.922475 10 H 2.134427 1.088828 3.472133 3.965577 3.395051 11 H 3.393871 2.185160 3.963134 3.472427 2.134782 12 H 3.922346 3.442244 3.499225 2.189226 1.090727 13 H 4.220540 4.920946 2.770889 2.140279 3.452000 14 H 4.665188 4.881293 3.487064 2.137456 2.703789 15 H 2.700423 4.042792 2.136512 3.486085 4.661842 16 H 3.452450 4.601640 2.141248 2.770821 4.219578 17 S 3.789014 3.618882 3.684227 3.341757 3.122936 18 O 3.288725 3.454188 3.371986 3.618908 3.752079 19 O 4.647996 4.079148 4.732565 4.160302 3.448096 6 7 8 9 10 6 C 0.000000 7 C 4.217008 0.000000 8 C 3.676202 2.942059 0.000000 9 H 3.440885 2.637226 4.659958 0.000000 10 H 2.184463 4.573690 5.307880 2.493809 0.000000 11 H 1.090373 5.305263 4.574499 4.306760 2.459970 12 H 2.129491 4.659223 2.640280 5.013092 4.305815 13 H 4.600773 2.698969 1.080096 4.924514 6.004444 14 H 4.046611 4.021547 1.079537 5.615141 5.940146 15 H 4.875193 1.080449 4.022461 2.434796 4.763432 16 H 4.918558 1.080146 2.700052 3.717353 5.561535 17 S 3.276999 4.538880 3.983323 4.508888 4.245188 18 O 3.691048 3.989835 4.399803 3.708059 3.982291 19 O 3.413805 5.756693 4.806075 5.438342 4.517586 11 12 13 14 15 11 H 0.000000 12 H 2.490992 0.000000 13 H 5.561361 3.720329 0.000000 14 H 4.767270 2.441889 1.799896 0.000000 15 H 5.935735 5.613731 3.722572 5.101921 0.000000 16 H 6.003467 4.926199 2.080427 3.722204 1.801228 17 S 3.752482 3.509495 4.621090 4.305784 5.166662 18 O 4.330594 4.434957 4.821404 5.002584 4.359435 19 O 3.468719 3.537534 5.610164 4.883667 6.418685 16 17 18 19 16 H 0.000000 17 S 4.965922 0.000000 18 O 4.557400 1.408051 0.000000 19 O 6.207275 1.409192 2.619990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298344 0.7478099 0.7321841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8390600423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 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) = -0.122642695197E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-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 -0.000222563 -0.000017013 0.000202693 2 6 -0.000258992 -0.000030106 0.000249058 3 6 -0.000167875 -0.000008698 0.000153832 4 6 -0.000169622 -0.000015445 0.000180306 5 6 -0.000223914 -0.000029286 0.000242224 6 6 -0.000253266 -0.000041621 0.000263235 7 6 -0.000116384 0.000009146 0.000099557 8 6 -0.000124618 -0.000011314 0.000143961 9 1 -0.000019760 -0.000000815 0.000017346 10 1 -0.000025453 -0.000002417 0.000023276 11 1 -0.000023228 -0.000004250 0.000024666 12 1 -0.000018456 -0.000002468 0.000021659 13 1 -0.000006246 -0.000000091 0.000008460 14 1 -0.000010816 -0.000001288 0.000013500 15 1 -0.000010050 0.000001389 0.000007288 16 1 -0.000005784 0.000000688 0.000005818 17 16 0.000987503 0.000079606 -0.001035113 18 8 0.000658982 -0.000017718 -0.000605330 19 8 0.000010544 0.000091699 -0.000016436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035113 RMS 0.000248023 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009807018 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.00521 # 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 -1.161529 -1.659554 0.525717 2 6 0 -0.126566 -1.649103 1.387614 3 6 0 -1.802729 -0.419650 0.052433 4 6 0 -1.258173 0.866129 0.565375 5 6 0 -0.122767 0.787510 1.501206 6 6 0 0.405767 -0.388933 1.891517 7 6 0 -2.830702 -0.480424 -0.810358 8 6 0 -1.755294 2.061880 0.207178 9 1 0 -1.564961 -2.593477 0.131885 10 1 0 0.346336 -2.566859 1.733519 11 1 0 1.242975 -0.441533 2.588034 12 1 0 0.263268 1.735674 1.877465 13 1 0 -2.586400 2.185891 -0.471401 14 1 0 -1.369959 3.000603 0.575574 15 1 0 -3.228206 -1.408837 -1.194267 16 1 0 -3.342485 0.388738 -1.196803 17 16 0 1.635480 0.371038 -1.079753 18 8 0 1.062533 -0.724959 -1.752463 19 8 0 2.804558 0.626198 -0.335818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 1.473940 2.470584 0.000000 4 C 2.527842 2.878021 1.487575 0.000000 5 C 2.831735 2.439262 2.525560 1.473468 0.000000 6 C 2.436453 1.457850 2.874132 2.470330 1.347482 7 C 2.441635 3.675492 1.343439 2.485698 3.779404 8 C 3.781942 4.221087 2.486802 1.343597 2.442063 9 H 1.090905 2.130183 2.188235 3.500130 3.922504 10 H 2.134396 1.088836 3.472037 3.965403 3.394969 11 H 3.393872 2.185149 3.963088 3.472300 2.134711 12 H 3.922352 3.442186 3.499216 2.189172 1.090693 13 H 4.220421 4.920763 2.770810 2.140296 3.451976 14 H 4.665082 4.881106 3.486989 2.137423 2.703713 15 H 2.700436 4.042771 2.136524 3.486092 4.661895 16 H 3.452411 4.601537 2.141244 2.770835 4.219580 17 S 3.811049 3.643306 3.705174 3.365232 3.150592 18 O 3.318135 3.482540 3.400087 3.645491 3.778738 19 O 4.657976 4.091296 4.740425 4.168392 3.459756 6 7 8 9 10 6 C 0.000000 7 C 4.217017 0.000000 8 C 3.676093 2.941970 0.000000 9 H 3.440944 2.637217 4.659854 0.000000 10 H 2.184458 4.573630 5.307710 2.493792 0.000000 11 H 1.090330 5.305226 4.574403 4.306743 2.459912 12 H 2.129427 4.659199 2.640239 5.013086 4.305742 13 H 4.600671 2.698854 1.080087 4.924394 6.004270 14 H 4.046463 4.021458 1.079537 5.615035 5.939961 15 H 4.875246 1.080438 4.022362 2.434837 4.763433 16 H 4.918525 1.080141 2.699952 3.717339 5.561451 17 S 3.304269 4.554596 4.001560 4.527609 4.267040 18 O 3.717909 4.013058 4.421177 3.734415 4.007195 19 O 3.427201 5.762461 4.811265 5.447729 4.529969 11 12 13 14 15 11 H 0.000000 12 H 2.490976 0.000000 13 H 5.561260 3.720280 0.000000 14 H 4.767149 2.441802 1.799901 0.000000 15 H 5.935733 5.613723 3.722435 5.101821 0.000000 16 H 6.003397 4.926136 2.080296 3.722099 1.801206 17 S 3.777167 3.534167 4.635521 4.322890 5.180397 18 O 4.353482 4.457569 4.840339 5.021612 4.380606 19 O 3.482456 3.547917 5.613685 4.888254 6.424370 16 17 18 19 16 H 0.000000 17 S 4.979373 0.000000 18 O 4.577473 1.407842 0.000000 19 O 6.211587 1.409002 2.620526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244651 0.7421986 0.7267892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4095106345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 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) = -0.123858557753E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 -0.000191011 -0.000011698 0.000173465 2 6 -0.000232278 -0.000023544 0.000222834 3 6 -0.000152326 -0.000004276 0.000141061 4 6 -0.000161934 -0.000010836 0.000174392 5 6 -0.000221933 -0.000023797 0.000241749 6 6 -0.000242955 -0.000035374 0.000255489 7 6 -0.000108687 0.000011136 0.000095088 8 6 -0.000118551 -0.000007489 0.000137869 9 1 -0.000015903 -0.000000530 0.000013528 10 1 -0.000022180 -0.000002075 0.000020240 11 1 -0.000022948 -0.000003702 0.000024446 12 1 -0.000019392 -0.000001993 0.000022721 13 1 -0.000005042 0.000000107 0.000007731 14 1 -0.000010840 -0.000000980 0.000013372 15 1 -0.000008838 0.000001540 0.000006475 16 1 -0.000006437 0.000001091 0.000006417 17 16 0.000936354 0.000067429 -0.000980620 18 8 0.000613009 -0.000033417 -0.000552781 19 8 -0.000008107 0.000078408 -0.000023476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980620 RMS 0.000233011 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010967696 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.30841 # 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 -1.167830 -1.659883 0.531401 2 6 0 -0.134383 -1.649840 1.395081 3 6 0 -1.807814 -0.419724 0.057271 4 6 0 -1.263763 0.865754 0.571483 5 6 0 -0.130597 0.786656 1.509940 6 6 0 0.397263 -0.389936 1.900472 7 6 0 -2.834503 -0.480005 -0.807093 8 6 0 -1.759418 2.061721 0.211973 9 1 0 -1.571028 -2.593617 0.136924 10 1 0 0.337674 -2.567794 1.741638 11 1 0 1.233350 -0.442962 2.598235 12 1 0 0.255010 1.734632 1.887013 13 1 0 -2.588810 2.186127 -0.468614 14 1 0 -1.374471 3.000253 0.581262 15 1 0 -3.231784 -1.408201 -1.191729 16 1 0 -3.345474 0.389391 -1.194067 17 16 0 1.646706 0.371571 -1.093138 18 8 0 1.078242 -0.726019 -1.766650 19 8 0 2.806114 0.628677 -0.335213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346870 0.000000 3 C 1.473898 2.470484 0.000000 4 C 2.527777 2.877851 1.487568 0.000000 5 C 2.831774 2.439204 2.525600 1.473439 0.000000 6 C 2.436522 1.457883 2.874134 2.470219 1.347413 7 C 2.441613 3.675423 1.343447 2.485712 3.779441 8 C 3.781845 4.220920 2.486733 1.343599 2.442041 9 H 1.090889 2.130170 2.188202 3.500072 3.922532 10 H 2.134366 1.088843 3.471947 3.965238 3.394893 11 H 3.393872 2.185138 3.963044 3.472180 2.134643 12 H 3.922358 3.442132 3.499207 2.189118 1.090659 13 H 4.220309 4.920590 2.770734 2.140312 3.451956 14 H 4.664982 4.880930 3.486917 2.137390 2.703641 15 H 2.700449 4.042755 2.136534 3.486100 4.661949 16 H 3.452376 4.601441 2.141241 2.770850 4.219586 17 S 3.832434 3.667371 3.726030 3.389102 3.179169 18 O 3.346339 3.510049 3.427802 3.672274 3.805985 19 O 4.666987 4.102691 4.747791 4.176386 3.471861 6 7 8 9 10 6 C 0.000000 7 C 4.217029 0.000000 8 C 3.675993 2.941883 0.000000 9 H 3.441000 2.637213 4.659753 0.000000 10 H 2.184455 4.573576 5.307549 2.493776 0.000000 11 H 1.090287 5.305192 4.574314 4.306728 2.459859 12 H 2.129368 4.659175 2.640202 5.013080 4.305675 13 H 4.600577 2.698739 1.080077 4.924278 6.004105 14 H 4.046325 4.021370 1.079537 5.614931 5.939786 15 H 4.875300 1.080428 4.022263 2.434880 4.763436 16 H 4.918496 1.080134 2.699853 3.717329 5.561374 17 S 3.332072 4.570366 4.020150 4.545240 4.288285 18 O 3.744926 4.036193 4.442833 3.759009 4.030963 19 O 3.440701 5.767878 4.816338 5.455774 4.541358 11 12 13 14 15 11 H 0.000000 12 H 2.490964 0.000000 13 H 5.561167 3.720234 0.000000 14 H 4.767037 2.441719 1.799906 0.000000 15 H 5.935734 5.613714 3.722298 5.101722 0.000000 16 H 6.003332 4.926075 2.080163 3.721995 1.801185 17 S 3.802704 3.560344 4.649972 4.340634 5.193936 18 O 4.376803 4.481269 4.859297 5.041191 4.401390 19 O 3.496729 3.559432 5.616819 4.893015 6.429518 16 17 18 19 16 H 0.000000 17 S 4.993232 0.000000 18 O 4.597962 1.407649 0.000000 19 O 6.215861 1.408823 2.621022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191517 0.7366802 0.7214238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9854663262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 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) = -0.124997673243E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-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 -0.000162395 -0.000006877 0.000147397 2 6 -0.000207833 -0.000017331 0.000199112 3 6 -0.000138045 -0.000000301 0.000129577 4 6 -0.000154586 -0.000006630 0.000168846 5 6 -0.000219749 -0.000018811 0.000240704 6 6 -0.000233298 -0.000029840 0.000247907 7 6 -0.000101558 0.000012982 0.000090948 8 6 -0.000112698 -0.000004006 0.000132049 9 1 -0.000012355 -0.000000059 0.000010243 10 1 -0.000019198 -0.000001680 0.000017511 11 1 -0.000022734 -0.000003247 0.000024119 12 1 -0.000020291 -0.000001719 0.000023539 13 1 -0.000003829 0.000000277 0.000007145 14 1 -0.000010848 -0.000000738 0.000013184 15 1 -0.000007723 0.000001728 0.000005760 16 1 -0.000006963 0.000001387 0.000006956 17 16 0.000887052 0.000054385 -0.000927254 18 8 0.000572368 -0.000046494 -0.000507552 19 8 -0.000025320 0.000066975 -0.000030191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927254 RMS 0.000219187 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012164502 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.61160 # 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 -1.173540 -1.660055 0.536499 2 6 0 -0.141803 -1.650412 1.402192 3 6 0 -1.812727 -0.419673 0.061996 4 6 0 -1.269454 0.865504 0.577769 5 6 0 -0.138830 0.785928 1.519203 6 6 0 0.388575 -0.390799 1.909726 7 6 0 -2.838281 -0.479488 -0.803758 8 6 0 -1.763591 2.061682 0.216865 9 1 0 -1.576035 -2.593576 0.140842 10 1 0 0.329686 -2.568540 1.749084 11 1 0 1.223309 -0.444246 2.609008 12 1 0 0.245941 1.733699 1.897550 13 1 0 -2.591016 2.186479 -0.466025 14 1 0 -1.379230 3.000019 0.587260 15 1 0 -3.235134 -1.407461 -1.189341 16 1 0 -3.348786 0.390114 -1.190866 17 16 0 1.657937 0.371933 -1.106677 18 8 0 1.093889 -0.727478 -1.780562 19 8 0 2.807365 0.631040 -0.334676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 1.473860 2.470391 0.000000 4 C 2.527717 2.877691 1.487564 0.000000 5 C 2.831814 2.439151 2.525640 1.473412 0.000000 6 C 2.436589 1.457915 2.874138 2.470115 1.347350 7 C 2.441595 3.675360 1.343453 2.485726 3.779479 8 C 3.781752 4.220762 2.486668 1.343601 2.442023 9 H 1.090874 2.130160 2.188172 3.500019 3.922561 10 H 2.134337 1.088850 3.471863 3.965084 3.394822 11 H 3.393873 2.185125 3.963003 3.472067 2.134579 12 H 3.922366 3.442083 3.499197 2.189065 1.090625 13 H 4.220203 4.920428 2.770661 2.140328 3.451940 14 H 4.664888 4.880763 3.486848 2.137357 2.703573 15 H 2.700462 4.042742 2.136542 3.486108 4.662003 16 H 3.452344 4.601352 2.141237 2.770864 4.219593 17 S 3.853085 3.690985 3.746725 3.413296 3.208584 18 O 3.373382 3.536759 3.455167 3.699285 3.833856 19 O 4.675004 4.113311 4.754639 4.184254 3.484383 6 7 8 9 10 6 C 0.000000 7 C 4.217043 0.000000 8 C 3.675902 2.941797 0.000000 9 H 3.441056 2.637215 4.659654 0.000000 10 H 2.184452 4.573527 5.307396 2.493760 0.000000 11 H 1.090245 5.305160 4.574231 4.306714 2.459808 12 H 2.129316 4.659150 2.640169 5.013075 4.305615 13 H 4.600490 2.698626 1.080068 4.924165 6.003950 14 H 4.046195 4.021284 1.079538 5.614831 5.939620 15 H 4.875354 1.080417 4.022165 2.434926 4.763443 16 H 4.918471 1.080128 2.699757 3.717325 5.561304 17 S 3.360316 4.586137 4.039043 4.561702 4.308829 18 O 3.772140 4.059262 4.464787 3.781879 4.053630 19 O 3.454278 5.772921 4.821262 5.462458 4.551731 11 12 13 14 15 11 H 0.000000 12 H 2.490957 0.000000 13 H 5.561081 3.720191 0.000000 14 H 4.766932 2.441640 1.799911 0.000000 15 H 5.935735 5.613703 3.722161 5.101624 0.000000 16 H 6.003270 4.926012 2.080032 3.721892 1.801166 17 S 3.829016 3.587968 4.664398 4.358972 5.207228 18 O 4.400602 4.506098 4.878286 5.061337 4.421805 19 O 3.511516 3.572056 5.619533 4.897918 6.434107 16 17 18 19 16 H 0.000000 17 S 5.007464 0.000000 18 O 4.618888 1.407472 0.000000 19 O 6.220072 1.408653 2.621480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138990 0.7312609 0.7161002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5673065904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126067238196E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 -0.000136573 -0.000002494 0.000124221 2 6 -0.000185462 -0.000011436 0.000177619 3 6 -0.000124927 0.000003233 0.000119187 4 6 -0.000147428 -0.000002831 0.000163420 5 6 -0.000216999 -0.000014341 0.000238649 6 6 -0.000224012 -0.000025008 0.000240083 7 6 -0.000095001 0.000014664 0.000087097 8 6 -0.000107093 -0.000000850 0.000126485 9 1 -0.000009099 0.000000606 0.000007459 10 1 -0.000016497 -0.000001220 0.000015061 11 1 -0.000022549 -0.000002882 0.000023641 12 1 -0.000021112 -0.000001658 0.000024060 13 1 -0.000002638 0.000000421 0.000006712 14 1 -0.000010839 -0.000000558 0.000012934 15 1 -0.000006714 0.000001953 0.000005146 16 1 -0.000007358 0.000001565 0.000007438 17 16 0.000838794 0.000040778 -0.000874177 18 8 0.000536442 -0.000057156 -0.000468483 19 8 -0.000040934 0.000057216 -0.000036551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874177 RMS 0.000206258 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013381528 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.91479 # 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 -1.178655 -1.660066 0.541017 2 6 0 -0.148818 -1.650817 1.408943 3 6 0 -1.817463 -0.419494 0.066606 4 6 0 -1.275237 0.865380 0.584221 5 6 0 -0.147444 0.785328 1.528968 6 6 0 0.379721 -0.391519 1.919252 7 6 0 -2.842033 -0.478870 -0.800351 8 6 0 -1.767804 2.061764 0.221851 9 1 0 -1.579989 -2.593350 0.143664 10 1 0 0.322382 -2.569095 1.755856 11 1 0 1.212875 -0.445384 2.620321 12 1 0 0.236085 1.732876 1.909037 13 1 0 -2.593018 2.186951 -0.463623 14 1 0 -1.384223 2.999903 0.593555 15 1 0 -3.238261 -1.406617 -1.187093 16 1 0 -3.352419 0.390909 -1.187203 17 16 0 1.669133 0.372101 -1.120307 18 8 0 1.109507 -0.729321 -1.794261 19 8 0 2.808296 0.633302 -0.334217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 1.473825 2.470304 0.000000 4 C 2.527662 2.877540 1.487561 0.000000 5 C 2.831854 2.439101 2.525680 1.473387 0.000000 6 C 2.436654 1.457945 2.874143 2.470018 1.347291 7 C 2.441581 3.675303 1.343460 2.485740 3.779515 8 C 3.781664 4.220612 2.486606 1.343603 2.442009 9 H 1.090860 2.130153 2.188145 3.499969 3.922590 10 H 2.134310 1.088858 3.471784 3.964938 3.394756 11 H 3.393874 2.185112 3.962964 3.471960 2.134519 12 H 3.922375 3.442038 3.499187 2.189013 1.090593 13 H 4.220103 4.920273 2.770593 2.140345 3.451927 14 H 4.664797 4.880603 3.486782 2.137324 2.703509 15 H 2.700477 4.042734 2.136549 3.486114 4.662055 16 H 3.452316 4.601269 2.141233 2.770876 4.219599 17 S 3.872931 3.714061 3.767193 3.437740 3.238729 18 O 3.399338 3.562731 3.482237 3.726561 3.862375 19 O 4.682025 4.123145 4.760955 4.191972 3.497280 6 7 8 9 10 6 C 0.000000 7 C 4.217057 0.000000 8 C 3.675817 2.941715 0.000000 9 H 3.441110 2.637223 4.659557 0.000000 10 H 2.184451 4.573484 5.307250 2.493745 0.000000 11 H 1.090204 5.305130 4.574155 4.306702 2.459762 12 H 2.129269 4.659122 2.640139 5.013072 4.305562 13 H 4.600411 2.698518 1.080058 4.924053 6.003800 14 H 4.046073 4.021200 1.079539 5.614731 5.939460 15 H 4.875408 1.080407 4.022069 2.434977 4.763452 16 H 4.918447 1.080122 2.699666 3.717326 5.561239 17 S 3.388896 4.601863 4.058187 4.576933 4.328589 18 O 3.799590 4.082310 4.487068 3.803097 4.075250 19 O 3.467904 5.777580 4.826014 5.467787 4.561087 11 12 13 14 15 11 H 0.000000 12 H 2.490955 0.000000 13 H 5.561000 3.720152 0.000000 14 H 4.766833 2.441567 1.799918 0.000000 15 H 5.935738 5.613691 3.722027 5.101528 0.000000 16 H 6.003210 4.925946 2.079910 3.721794 1.801147 17 S 3.856002 3.616940 4.678766 4.377859 5.220232 18 O 4.424912 4.532074 4.897340 5.082073 4.441900 19 O 3.526787 3.585738 5.621812 4.902936 6.438131 16 17 18 19 16 H 0.000000 17 S 5.022033 0.000000 18 O 4.640282 1.407312 0.000000 19 O 6.224207 1.408494 2.621899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087155 0.7259447 0.7108278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1553102040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127072797740E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.14D-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 -0.000113403 0.000001497 0.000103688 2 6 -0.000164970 -0.000005845 0.000158077 3 6 -0.000112878 0.000006332 0.000109713 4 6 -0.000140349 0.000000560 0.000157915 5 6 -0.000213404 -0.000010383 0.000235264 6 6 -0.000214823 -0.000020852 0.000231670 7 6 -0.000088999 0.000016172 0.000083482 8 6 -0.000101751 0.000001998 0.000121146 9 1 -0.000006136 0.000001453 0.000005144 10 1 -0.000014061 -0.000000690 0.000012867 11 1 -0.000022362 -0.000002604 0.000022984 12 1 -0.000021811 -0.000001799 0.000024249 13 1 -0.000001503 0.000000544 0.000006425 14 1 -0.000010806 -0.000000436 0.000012624 15 1 -0.000005811 0.000002207 0.000004625 16 1 -0.000007627 0.000001618 0.000007869 17 16 0.000790867 0.000026842 -0.000820722 18 8 0.000504640 -0.000065568 -0.000434480 19 8 -0.000054812 0.000048953 -0.000042541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820722 RMS 0.000193966 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 89 Maximum DWI gradient std dev = 0.014616351 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.21799 # 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 -1.183185 -1.659913 0.544970 2 6 0 -0.155423 -1.651053 1.415330 3 6 0 -1.822025 -0.419187 0.071104 4 6 0 -1.281100 0.865385 0.590826 5 6 0 -0.156413 0.784855 1.539192 6 6 0 0.370723 -0.392094 1.929021 7 6 0 -2.845765 -0.478152 -0.796870 8 6 0 -1.772057 2.061970 0.226931 9 1 0 -1.582917 -2.592935 0.145430 10 1 0 0.315758 -2.569454 1.761963 11 1 0 1.202078 -0.446375 2.632128 12 1 0 0.225482 1.732161 1.921414 13 1 0 -2.594830 2.187547 -0.461385 14 1 0 -1.389439 2.999908 0.600138 15 1 0 -3.241178 -1.405668 -1.184970 16 1 0 -3.356368 0.391774 -1.183087 17 16 0 1.680253 0.372051 -1.133963 18 8 0 1.125143 -0.731531 -1.807816 19 8 0 2.808903 0.635483 -0.333844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 1.473793 2.470222 0.000000 4 C 2.527611 2.877397 1.487560 0.000000 5 C 2.831894 2.439055 2.525720 1.473365 0.000000 6 C 2.436718 1.457973 2.874149 2.469927 1.347237 7 C 2.441570 3.675250 1.343465 2.485753 3.779548 8 C 3.781577 4.220466 2.486547 1.343604 2.441998 9 H 1.090847 2.130147 2.188122 3.499921 3.922620 10 H 2.134284 1.088865 3.471710 3.964800 3.394695 11 H 3.393875 2.185098 3.962926 3.471859 2.134464 12 H 3.922386 3.441997 3.499176 2.188962 1.090563 13 H 4.220004 4.920123 2.770529 2.140361 3.451917 14 H 4.664709 4.880447 3.486720 2.137291 2.703449 15 H 2.700494 4.042729 2.136554 3.486121 4.662105 16 H 3.452292 4.601191 2.141229 2.770887 4.219600 17 S 3.891911 3.736516 3.787373 3.462353 3.269481 18 O 3.424306 3.588041 3.509087 3.754148 3.891564 19 O 4.688062 4.132201 4.766739 4.199523 3.510510 6 7 8 9 10 6 C 0.000000 7 C 4.217071 0.000000 8 C 3.675737 2.941638 0.000000 9 H 3.441164 2.637237 4.659458 0.000000 10 H 2.184450 4.573445 5.307106 2.493732 0.000000 11 H 1.090164 5.305098 4.574084 4.306690 2.459718 12 H 2.129228 4.659089 2.640115 5.013071 4.305516 13 H 4.600336 2.698420 1.080048 4.923941 6.003653 14 H 4.045958 4.021121 1.079540 5.614631 5.939303 15 H 4.875459 1.080398 4.021976 2.435035 4.763466 16 H 4.918422 1.080116 2.699583 3.717334 5.561178 17 S 3.417698 4.617502 4.077536 4.590890 4.347492 18 O 3.827312 4.105402 4.509723 3.822771 4.095899 19 O 3.481550 5.781855 4.830582 5.471788 4.569442 11 12 13 14 15 11 H 0.000000 12 H 2.490959 0.000000 13 H 5.560924 3.720117 0.000000 14 H 4.766740 2.441500 1.799924 0.000000 15 H 5.935740 5.613673 3.721899 5.101436 0.000000 16 H 6.003149 4.925872 2.079807 3.721702 1.801130 17 S 3.883544 3.647134 4.693050 4.397243 5.232912 18 O 4.449757 4.559202 4.916512 5.103430 4.461743 19 O 3.542499 3.600411 5.623655 4.908045 6.441598 16 17 18 19 16 H 0.000000 17 S 5.036900 0.000000 18 O 4.662193 1.407167 0.000000 19 O 6.228256 1.408345 2.622282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036120 0.7207335 0.7056131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7496399754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000027 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128018433382E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.89D-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 -0.000092756 0.000005135 0.000085564 2 6 -0.000146164 -0.000000564 0.000140223 3 6 -0.000101827 0.000009003 0.000101014 4 6 -0.000133279 0.000003548 0.000152191 5 6 -0.000208775 -0.000006917 0.000230357 6 6 -0.000205498 -0.000017322 0.000222416 7 6 -0.000083505 0.000017495 0.000080040 8 6 -0.000096665 0.000004556 0.000115987 9 1 -0.000003465 0.000002459 0.000003267 10 1 -0.000011873 -0.000000098 0.000010902 11 1 -0.000022135 -0.000002405 0.000022131 12 1 -0.000022355 -0.000002120 0.000024098 13 1 -0.000000452 0.000000649 0.000006269 14 1 -0.000010747 -0.000000366 0.000012255 15 1 -0.000005012 0.000002486 0.000004190 16 1 -0.000007772 0.000001553 0.000008247 17 16 0.000742685 0.000012806 -0.000766457 18 8 0.000476412 -0.000071902 -0.000404555 19 8 -0.000066820 0.000042004 -0.000048138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766457 RMS 0.000182101 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015874177 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.52118 # 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 -1.187147 -1.659591 0.548379 2 6 0 -0.161622 -1.651116 1.421354 3 6 0 -1.826417 -0.418748 0.075492 4 6 0 -1.287037 0.865519 0.597569 5 6 0 -0.165707 0.784506 1.549829 6 6 0 0.361607 -0.392527 1.938993 7 6 0 -2.849483 -0.477331 -0.793309 8 6 0 -1.776350 2.062301 0.232108 9 1 0 -1.584858 -2.592325 0.146193 10 1 0 0.309806 -2.569614 1.767419 11 1 0 1.190956 -0.447224 2.644372 12 1 0 0.214179 1.731553 1.934609 13 1 0 -2.596472 2.188269 -0.459279 14 1 0 -1.394871 3.000033 0.607000 15 1 0 -3.243902 -1.404612 -1.182954 16 1 0 -3.360632 0.392710 -1.178526 17 16 0 1.691257 0.371764 -1.147578 18 8 0 1.140855 -0.734093 -1.821293 19 8 0 2.809185 0.637603 -0.333570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346796 0.000000 3 C 1.473764 2.470145 0.000000 4 C 2.527564 2.877261 1.487560 0.000000 5 C 2.831935 2.439012 2.525757 1.473345 0.000000 6 C 2.436780 1.458000 2.874155 2.469843 1.347188 7 C 2.441563 3.675201 1.343470 2.485764 3.779575 8 C 3.781490 4.220322 2.486491 1.343606 2.441991 9 H 1.090835 2.130143 2.188101 3.499874 3.922649 10 H 2.134260 1.088872 3.471640 3.964668 3.394640 11 H 3.393876 2.185084 3.962889 3.471764 2.134413 12 H 3.922398 3.441962 3.499162 2.188913 1.090534 13 H 4.219905 4.919975 2.770470 2.140377 3.451910 14 H 4.664621 4.880294 3.486660 2.137258 2.703393 15 H 2.700513 4.042727 2.136558 3.486126 4.662149 16 H 3.452272 4.601116 2.141225 2.770895 4.219594 17 S 3.909973 3.758274 3.807209 3.487057 3.300709 18 O 3.448404 3.612775 3.535809 3.782104 3.921443 19 O 4.693144 4.140494 4.772003 4.206899 3.524025 6 7 8 9 10 6 C 0.000000 7 C 4.217080 0.000000 8 C 3.675663 2.941569 0.000000 9 H 3.441216 2.637260 4.659356 0.000000 10 H 2.184451 4.573410 5.306963 2.493720 0.000000 11 H 1.090124 5.305064 4.574018 4.306680 2.459676 12 H 2.129194 4.659048 2.640097 5.013071 4.305477 13 H 4.600266 2.698336 1.080038 4.923824 6.003506 14 H 4.045848 4.021048 1.079543 5.614527 5.939147 15 H 4.875507 1.080389 4.021889 2.435102 4.763483 16 H 4.918393 1.080110 2.699513 3.717350 5.561121 17 S 3.446597 4.633012 4.097042 4.603542 4.365469 18 O 3.855340 4.128618 4.532810 3.841034 4.115658 19 O 3.495189 5.785755 4.834965 5.474506 4.576821 11 12 13 14 15 11 H 0.000000 12 H 2.490969 0.000000 13 H 5.560852 3.720087 0.000000 14 H 4.766652 2.441440 1.799932 0.000000 15 H 5.935738 5.613649 3.721783 5.101348 0.000000 16 H 6.003082 4.925788 2.079733 3.721620 1.801114 17 S 3.911512 3.678405 4.707236 4.417073 5.245242 18 O 4.475150 4.587476 4.935879 5.125448 4.481425 19 O 3.558603 3.615994 5.625077 4.913230 6.444529 16 17 18 19 16 H 0.000000 17 S 5.052028 0.000000 18 O 4.684680 1.407038 0.000000 19 O 6.232220 1.408205 2.622631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986017 0.7156268 0.7004603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3503475770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128907030561E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.74D-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 -0.000074503 0.000008443 0.000069634 2 6 -0.000128868 0.000004393 0.000123838 3 6 -0.000091705 0.000011274 0.000092970 4 6 -0.000126178 0.000006136 0.000146150 5 6 -0.000203018 -0.000003926 0.000223868 6 6 -0.000195863 -0.000014358 0.000212169 7 6 -0.000078465 0.000018627 0.000076714 8 6 -0.000091821 0.000006843 0.000110961 9 1 -0.000001087 0.000003587 0.000001786 10 1 -0.000009914 0.000000548 0.000009138 11 1 -0.000021829 -0.000002272 0.000021075 12 1 -0.000022719 -0.000002591 0.000023614 13 1 0.000000490 0.000000740 0.000006226 14 1 -0.000010656 -0.000000341 0.000011828 15 1 -0.000004315 0.000002776 0.000003830 16 1 -0.000007798 0.000001380 0.000008569 17 16 0.000693818 -0.000001095 -0.000711237 18 8 0.000451243 -0.000076352 -0.000377853 19 8 -0.000076814 0.000036188 -0.000053279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711237 RMS 0.000170512 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017162216 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.82438 # 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 -1.190561 -1.659098 0.551267 2 6 0 -0.167418 -1.651006 1.427014 3 6 0 -1.830649 -0.418176 0.079777 4 6 0 -1.293041 0.865781 0.604436 5 6 0 -0.175292 0.784280 1.560828 6 6 0 0.352398 -0.392819 1.949125 7 6 0 -2.853199 -0.476408 -0.789662 8 6 0 -1.780692 2.062758 0.237390 9 1 0 -1.585860 -2.591515 0.146012 10 1 0 0.304511 -2.569572 1.772236 11 1 0 1.179552 -0.447935 2.656985 12 1 0 0.202230 1.731045 1.948541 13 1 0 -2.597973 2.189121 -0.457266 14 1 0 -1.400514 3.000280 0.614133 15 1 0 -3.246458 -1.403448 -1.181024 16 1 0 -3.365210 0.393716 -1.173530 17 16 0 1.702104 0.371220 -1.161086 18 8 0 1.156715 -0.736995 -1.834764 19 8 0 2.809148 0.639684 -0.333408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346782 0.000000 3 C 1.473737 2.470072 0.000000 4 C 2.527518 2.877131 1.487561 0.000000 5 C 2.831975 2.438972 2.525791 1.473327 0.000000 6 C 2.436840 1.458026 2.874160 2.469764 1.347143 7 C 2.441559 3.675154 1.343475 2.485775 3.779593 8 C 3.781400 4.220178 2.486438 1.343607 2.441988 9 H 1.090823 2.130142 2.188084 3.499828 3.922678 10 H 2.134238 1.088880 3.471575 3.964541 3.394588 11 H 3.393877 2.185070 3.962852 3.471675 2.134366 12 H 3.922411 3.441932 3.499146 2.188866 1.090508 13 H 4.219803 4.919825 2.770415 2.140393 3.451907 14 H 4.664530 4.880140 3.486603 2.137225 2.703342 15 H 2.700537 4.042727 2.136562 3.486131 4.662185 16 H 3.452255 4.601042 2.141220 2.770901 4.219577 17 S 3.927067 3.779256 3.826647 3.511774 3.332275 18 O 3.471761 3.637023 3.562507 3.810498 3.952034 19 O 4.697310 4.148046 4.776767 4.214099 3.537785 6 7 8 9 10 6 C 0.000000 7 C 4.217083 0.000000 8 C 3.675591 2.941509 0.000000 9 H 3.441268 2.637293 4.659246 0.000000 10 H 2.184453 4.573379 5.306817 2.493710 0.000000 11 H 1.090086 5.305023 4.573955 4.306672 2.459638 12 H 2.129166 4.658997 2.640085 5.013073 4.305444 13 H 4.600197 2.698272 1.080029 4.923698 6.003353 14 H 4.045742 4.020982 1.079545 5.614416 5.938987 15 H 4.875548 1.080380 4.021810 2.435183 4.763504 16 H 4.918355 1.080104 2.699461 3.717376 5.561067 17 S 3.475468 4.648356 4.116662 4.614869 4.382454 18 O 3.883709 4.152055 4.556402 3.858035 4.134614 19 O 3.508794 5.789301 4.839172 5.476001 4.583259 11 12 13 14 15 11 H 0.000000 12 H 2.490985 0.000000 13 H 5.560784 3.720063 0.000000 14 H 4.766568 2.441391 1.799940 0.000000 15 H 5.935729 5.613615 3.721681 5.101267 0.000000 16 H 6.003006 4.925687 2.079703 3.721551 1.801099 17 S 3.939765 3.710597 4.721312 4.437297 5.257196 18 O 4.501098 4.616888 4.955536 5.148179 4.501052 19 O 3.575045 3.632407 5.626104 4.918486 6.446953 16 17 18 19 16 H 0.000000 17 S 5.067379 0.000000 18 O 4.707818 1.406923 0.000000 19 O 6.236105 1.408074 2.622946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936989 0.7106225 0.6953722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9573956830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 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) = -0.129740594751E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.46D-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 -0.000058508 0.000011448 0.000055682 2 6 -0.000112927 0.000009013 0.000108736 3 6 -0.000082451 0.000013159 0.000085485 4 6 -0.000119041 0.000008344 0.000139763 5 6 -0.000196117 -0.000001380 0.000215837 6 6 -0.000185817 -0.000011899 0.000200880 7 6 -0.000073825 0.000019569 0.000073450 8 6 -0.000087221 0.000008870 0.000106042 9 1 0.000000996 0.000004798 0.000000661 10 1 -0.000008165 0.000001233 0.000007554 11 1 -0.000021420 -0.000002197 0.000019831 12 1 -0.000022888 -0.000003181 0.000022821 13 1 0.000001309 0.000000823 0.000006265 14 1 -0.000010529 -0.000000353 0.000011349 15 1 -0.000003712 0.000003070 0.000003537 16 1 -0.000007711 0.000001108 0.000008831 17 16 0.000644061 -0.000014731 -0.000655218 18 8 0.000428704 -0.000079022 -0.000353582 19 8 -0.000084738 0.000031327 -0.000057924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655218 RMS 0.000159111 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 9 Maximum DWI gradient std dev = 0.018499575 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.12758 # 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 -1.193455 -1.658428 0.553658 2 6 0 -0.172815 -1.650719 1.432307 3 6 0 -1.834734 -0.417470 0.083963 4 6 0 -1.299111 0.866175 0.611416 5 6 0 -0.185138 0.784174 1.572137 6 6 0 0.343124 -0.392973 1.959370 7 6 0 -2.856926 -0.475381 -0.785924 8 6 0 -1.785093 2.063344 0.242786 9 1 0 -1.585976 -2.590497 0.144946 10 1 0 0.299862 -2.569324 1.776424 11 1 0 1.167913 -0.448514 2.669894 12 1 0 0.189688 1.730633 1.963128 13 1 0 -2.599367 2.190106 -0.455304 14 1 0 -1.406367 3.000650 0.621535 15 1 0 -3.248871 -1.402175 -1.179160 16 1 0 -3.370102 0.394792 -1.168106 17 16 0 1.712750 0.370402 -1.174421 18 8 0 1.172800 -0.740228 -1.848291 19 8 0 2.808803 0.641744 -0.333370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 1.473713 2.470002 0.000000 4 C 2.527473 2.877004 1.487562 0.000000 5 C 2.832014 2.438935 2.525822 1.473311 0.000000 6 C 2.436899 1.458051 2.874163 2.469689 1.347102 7 C 2.441560 3.675108 1.343478 2.485783 3.779601 8 C 3.781305 4.220031 2.486388 1.343608 2.441988 9 H 1.090812 2.130142 2.188070 3.499781 3.922706 10 H 2.134217 1.088888 3.471513 3.964418 3.394541 11 H 3.393878 2.185056 3.962814 3.471591 2.134323 12 H 3.922426 3.441906 3.499127 2.188820 1.090483 13 H 4.219693 4.919671 2.770365 2.140409 3.451908 14 H 4.664434 4.879982 3.486549 2.137192 2.703296 15 H 2.700567 4.042728 2.136564 3.486135 4.662211 16 H 3.452243 4.600968 2.141215 2.770904 4.219544 17 S 3.943150 3.799383 3.845636 3.536426 3.364040 18 O 3.494512 3.660874 3.589296 3.839406 3.983356 19 O 4.700605 4.154883 4.781061 4.221131 3.551750 6 7 8 9 10 6 C 0.000000 7 C 4.217078 0.000000 8 C 3.675521 2.941461 0.000000 9 H 3.441319 2.637338 4.659126 0.000000 10 H 2.184456 4.573350 5.306665 2.493702 0.000000 11 H 1.090049 5.304972 4.573896 4.306665 2.459602 12 H 2.129145 4.658931 2.640082 5.013076 4.305419 13 H 4.600130 2.698234 1.080019 4.923558 6.003192 14 H 4.045639 4.020927 1.079549 5.614296 5.938821 15 H 4.875580 1.080371 4.021740 2.435279 4.763530 16 H 4.918305 1.080099 2.699432 3.717414 5.561014 17 S 3.504177 4.663498 4.136355 4.624851 4.398378 18 O 3.912446 4.175819 4.580584 3.873931 4.152851 19 O 3.522339 5.792518 4.843221 5.476336 4.588789 11 12 13 14 15 11 H 0.000000 12 H 2.491008 0.000000 13 H 5.560717 3.720048 0.000000 14 H 4.766489 2.441353 1.799948 0.000000 15 H 5.935711 5.613568 3.721599 5.101194 0.000000 16 H 6.002916 4.925566 2.079728 3.721501 1.801086 17 S 3.968151 3.743549 4.735272 4.457864 5.268750 18 O 4.527595 4.647428 4.975592 5.171684 4.520739 19 O 3.591765 3.649569 5.626775 4.923813 6.448905 16 17 18 19 16 H 0.000000 17 S 5.082914 0.000000 18 O 4.731690 1.406821 0.000000 19 O 6.239924 1.407951 2.623231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889190 0.7057169 0.6903508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5706943400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000042 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130520579285E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.33D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-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 -0.000044630 0.000014162 0.000043513 2 6 -0.000098215 0.000013283 0.000094773 3 6 -0.000074011 0.000014685 0.000078485 4 6 -0.000111892 0.000010177 0.000133036 5 6 -0.000188130 0.000000749 0.000206403 6 6 -0.000175335 -0.000009875 0.000188601 7 6 -0.000069531 0.000020324 0.000070215 8 6 -0.000082849 0.000010652 0.000101202 9 1 0.000002787 0.000006054 -0.000000152 10 1 -0.000006610 0.000001946 0.000006129 11 1 -0.000020892 -0.000002166 0.000018421 12 1 -0.000022861 -0.000003862 0.000021754 13 1 0.000001990 0.000000900 0.000006366 14 1 -0.000010369 -0.000000396 0.000010826 15 1 -0.000003195 0.000003362 0.000003296 16 1 -0.000007518 0.000000749 0.000009035 17 16 0.000593369 -0.000028023 -0.000598892 18 8 0.000408438 -0.000079970 -0.000331027 19 8 -0.000090544 0.000027248 -0.000061984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598892 RMS 0.000147871 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019893276 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.43078 # 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 -1.195854 -1.657576 0.555575 2 6 0 -0.177818 -1.650252 1.437226 3 6 0 -1.838686 -0.416625 0.088058 4 6 0 -1.305243 0.866699 0.618497 5 6 0 -0.195211 0.784184 1.583703 6 6 0 0.333816 -0.392989 1.969677 7 6 0 -2.860678 -0.474248 -0.782087 8 6 0 -1.789567 2.064060 0.248308 9 1 0 -1.585263 -2.589261 0.143056 10 1 0 0.295846 -2.568866 1.779987 11 1 0 1.156093 -0.448964 2.683019 12 1 0 0.176608 1.730311 1.978290 13 1 0 -2.600694 2.191228 -0.453346 14 1 0 -1.412431 3.001142 0.629204 15 1 0 -3.251168 -1.400788 -1.177341 16 1 0 -3.375312 0.395938 -1.162263 17 16 0 1.723150 0.369292 -1.187515 18 8 0 1.189193 -0.743787 -1.861935 19 8 0 2.808167 0.643802 -0.333473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346758 0.000000 3 C 1.473691 2.469934 0.000000 4 C 2.527427 2.876881 1.487564 0.000000 5 C 2.832053 2.438900 2.525848 1.473297 0.000000 6 C 2.436956 1.458075 2.874164 2.469619 1.347064 7 C 2.441566 3.675061 1.343481 2.485790 3.779594 8 C 3.781200 4.219877 2.486340 1.343607 2.441993 9 H 1.090802 2.130144 2.188058 3.499731 3.922734 10 H 2.134198 1.088896 3.471454 3.964297 3.394496 11 H 3.393879 2.185043 3.962773 3.471512 2.134285 12 H 3.922441 3.441885 3.499103 2.188777 1.090461 13 H 4.219572 4.919508 2.770320 2.140425 3.451912 14 H 4.664331 4.879819 3.486497 2.137160 2.703257 15 H 2.700602 4.042730 2.136566 3.486138 4.662225 16 H 3.452234 4.600891 2.141210 2.770904 4.219492 17 S 3.958174 3.818574 3.864121 3.560936 3.395865 18 O 3.516791 3.684408 3.616292 3.868905 4.015433 19 O 4.703077 4.161030 4.784918 4.228011 3.565887 6 7 8 9 10 6 C 0.000000 7 C 4.217061 0.000000 8 C 3.675453 2.941428 0.000000 9 H 3.441369 2.637396 4.658993 0.000000 10 H 2.184460 4.573324 5.306504 2.493698 0.000000 11 H 1.090013 5.304908 4.573840 4.306659 2.459568 12 H 2.129130 4.658848 2.640088 5.013081 4.305400 13 H 4.600063 2.698226 1.080009 4.923401 6.003017 14 H 4.045538 4.020883 1.079554 5.614163 5.938645 15 H 4.875602 1.080363 4.021682 2.435396 4.763559 16 H 4.918240 1.080095 2.699432 3.717465 5.560961 17 S 3.532589 4.678399 4.156081 4.633471 4.413166 18 O 3.941572 4.200021 4.605447 3.888878 4.170441 19 O 3.535796 5.795437 4.847139 5.475583 4.593441 11 12 13 14 15 11 H 0.000000 12 H 2.491039 0.000000 13 H 5.560652 3.720041 0.000000 14 H 4.766414 2.441329 1.799957 0.000000 15 H 5.935680 5.613505 3.721541 5.101132 0.000000 16 H 6.002806 4.925420 2.079823 3.721471 1.801073 17 S 3.996515 3.777101 4.749115 4.478725 5.279880 18 O 4.554627 4.679084 4.996167 5.196029 4.540609 19 O 3.608699 3.667405 5.627138 4.929224 6.450426 16 17 18 19 16 H 0.000000 17 S 5.098594 0.000000 18 O 4.756387 1.406734 0.000000 19 O 6.243696 1.407837 2.623486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842786 0.7009056 0.6853978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1901480858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 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) = -0.131248190266E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.54D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-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 -0.000032720 0.000016606 0.000032927 2 6 -0.000084632 0.000017194 0.000081852 3 6 -0.000066336 0.000015870 0.000071921 4 6 -0.000104777 0.000011650 0.000126019 5 6 -0.000179178 0.000002483 0.000195785 6 6 -0.000164457 -0.000008217 0.000175457 7 6 -0.000065536 0.000020898 0.000066978 8 6 -0.000078709 0.000012202 0.000096440 9 1 0.000004296 0.000007321 -0.000000695 10 1 -0.000005231 0.000002677 0.000004846 11 1 -0.000020239 -0.000002171 0.000016877 12 1 -0.000022644 -0.000004610 0.000020458 13 1 0.000002528 0.000000972 0.000006501 14 1 -0.000010173 -0.000000465 0.000010265 15 1 -0.000002760 0.000003647 0.000003101 16 1 -0.000007227 0.000000316 0.000009180 17 16 0.000541911 -0.000040973 -0.000542981 18 8 0.000390142 -0.000079197 -0.000309555 19 8 -0.000094258 0.000023797 -0.000065375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542981 RMS 0.000136820 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021358126 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.73398 # 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 -1.197783 -1.656534 0.557037 2 6 0 -0.182428 -1.649600 1.441760 3 6 0 -1.842521 -0.415638 0.092067 4 6 0 -1.311439 0.867357 0.625669 5 6 0 -0.205480 0.784309 1.595476 6 6 0 0.324507 -0.392869 1.979995 7 6 0 -2.864471 -0.473007 -0.778146 8 6 0 -1.794130 2.064908 0.253971 9 1 0 -1.583774 -2.587797 0.140396 10 1 0 0.292458 -2.568190 1.782922 11 1 0 1.144147 -0.449291 2.696276 12 1 0 0.163043 1.730074 1.993948 13 1 0 -2.601997 2.192493 -0.451346 14 1 0 -1.418713 3.001760 0.637142 15 1 0 -3.253376 -1.399286 -1.175547 16 1 0 -3.380842 0.397152 -1.156008 17 16 0 1.733259 0.367875 -1.200305 18 8 0 1.205979 -0.747671 -1.875747 19 8 0 2.807257 0.645873 -0.333733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 1.473671 2.469867 0.000000 4 C 2.527381 2.876760 1.487567 0.000000 5 C 2.832090 2.438868 2.525869 1.473285 0.000000 6 C 2.437012 1.458099 2.874161 2.469552 1.347030 7 C 2.441577 3.675012 1.343482 2.485795 3.779571 8 C 3.781085 4.219716 2.486295 1.343606 2.442003 9 H 1.090793 2.130148 2.188050 3.499678 3.922761 10 H 2.134181 1.088905 3.471398 3.964177 3.394456 11 H 3.393880 2.185029 3.962729 3.471438 2.134251 12 H 3.922458 3.441869 3.499074 2.188736 1.090441 13 H 4.219438 4.919334 2.770279 2.140440 3.451920 14 H 4.664217 4.879648 3.486449 2.137127 2.703225 15 H 2.700645 4.042732 2.136568 3.486140 4.662224 16 H 3.452230 4.600810 2.141203 2.770901 4.219417 17 S 3.972089 3.836739 3.882051 3.585227 3.427611 18 O 3.538720 3.707695 3.643609 3.899076 4.048280 19 O 4.704774 4.166508 4.788376 4.234757 3.580167 6 7 8 9 10 6 C 0.000000 7 C 4.217030 0.000000 8 C 3.675385 2.941412 0.000000 9 H 3.441419 2.637469 4.658842 0.000000 10 H 2.184465 4.573298 5.306330 2.493696 0.000000 11 H 1.089978 5.304827 4.573787 4.306656 2.459537 12 H 2.129121 4.658746 2.640106 5.013087 4.305387 13 H 4.599993 2.698255 1.079999 4.923221 6.002826 14 H 4.045439 4.020853 1.079560 5.614013 5.938455 15 H 4.875610 1.080356 4.021637 2.435536 4.763592 16 H 4.918156 1.080090 2.699464 3.717531 5.560907 17 S 3.560565 4.693018 4.175801 4.640710 4.426740 18 O 3.971098 4.224775 4.631085 3.903027 4.187441 19 O 3.549136 5.798094 4.850961 5.473808 4.597243 11 12 13 14 15 11 H 0.000000 12 H 2.491077 0.000000 13 H 5.560588 3.720046 0.000000 14 H 4.766344 2.441323 1.799967 0.000000 15 H 5.935631 5.613423 3.721510 5.101082 0.000000 16 H 6.002673 4.925244 2.079999 3.721467 1.801061 17 S 4.024694 3.811091 4.762837 4.499832 5.290558 18 O 4.582167 4.711844 5.017386 5.221288 4.560782 19 O 3.625779 3.685846 5.627247 4.934737 6.451559 16 17 18 19 16 H 0.000000 17 S 5.114377 0.000000 18 O 4.782005 1.406659 0.000000 19 O 6.247446 1.407730 2.623712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797950 0.6961844 0.6805153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8156931097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 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) = -0.131924641651E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.74D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 -0.000022639 0.000018791 0.000023743 2 6 -0.000072087 0.000020742 0.000069903 3 6 -0.000059378 0.000016733 0.000065754 4 6 -0.000097745 0.000012774 0.000118784 5 6 -0.000169428 0.000003845 0.000184239 6 6 -0.000153282 -0.000006867 0.000161642 7 6 -0.000061801 0.000021300 0.000063734 8 6 -0.000074805 0.000013542 0.000091760 9 1 0.000005535 0.000008570 -0.000001012 10 1 -0.000004021 0.000003420 0.000003692 11 1 -0.000019462 -0.000002203 0.000015241 12 1 -0.000022252 -0.000005404 0.000018979 13 1 0.000002923 0.000001043 0.000006655 14 1 -0.000009949 -0.000000557 0.000009677 15 1 -0.000002392 0.000003918 0.000002939 16 1 -0.000006846 -0.000000183 0.000009270 17 16 0.000490031 -0.000053658 -0.000488398 18 8 0.000373542 -0.000076663 -0.000288611 19 8 -0.000095944 0.000020857 -0.000067992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490031 RMS 0.000126028 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 23 Maximum DWI gradient std dev = 0.022914113 at pt 286 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.03718 # 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 -1.199268 -1.655294 0.558058 2 6 0 -0.186640 -1.648759 1.445892 3 6 0 -1.846252 -0.414505 0.095994 4 6 0 -1.317701 0.868151 0.632922 5 6 0 -0.215914 0.784548 1.607403 6 6 0 0.315232 -0.392613 1.990266 7 6 0 -2.868320 -0.471654 -0.774096 8 6 0 -1.798804 2.065892 0.259789 9 1 0 -1.581563 -2.586093 0.137018 10 1 0 0.289695 -2.567289 1.785219 11 1 0 1.132136 -0.449498 2.709578 12 1 0 0.149047 1.729917 2.010024 13 1 0 -2.603323 2.193905 -0.449252 14 1 0 -1.425222 3.002503 0.645354 15 1 0 -3.255522 -1.397664 -1.173764 16 1 0 -3.386700 0.398436 -1.149345 17 16 0 1.743026 0.366135 -1.212727 18 8 0 1.223239 -0.751880 -1.889763 19 8 0 2.806096 0.647970 -0.334163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 1.473652 2.469802 0.000000 4 C 2.527332 2.876639 1.487569 0.000000 5 C 2.832127 2.438837 2.525883 1.473275 0.000000 6 C 2.437066 1.458122 2.874153 2.469489 1.346999 7 C 2.441592 3.674960 1.343483 2.485799 3.779529 8 C 3.780957 4.219543 2.486252 1.343604 2.442017 9 H 1.090784 2.130155 2.188044 3.499620 3.922786 10 H 2.134167 1.088914 3.471344 3.964058 3.394417 11 H 3.393881 2.185017 3.962681 3.471369 2.134221 12 H 3.922476 3.441857 3.499039 2.188698 1.090423 13 H 4.219286 4.919145 2.770243 2.140455 3.451933 14 H 4.664092 4.879466 3.486403 2.137095 2.703200 15 H 2.700697 4.042733 2.136570 3.486141 4.662206 16 H 3.452230 4.600722 2.141196 2.770896 4.219316 17 S 3.984841 3.853787 3.899368 3.609223 3.459141 18 O 3.560411 3.730784 3.671353 3.929989 4.081905 19 O 4.705744 4.171334 4.791475 4.241395 3.594563 6 7 8 9 10 6 C 0.000000 7 C 4.216983 0.000000 8 C 3.675315 2.941415 0.000000 9 H 3.441470 2.637559 4.658672 0.000000 10 H 2.184471 4.573274 5.306141 2.493698 0.000000 11 H 1.089944 5.304726 4.573736 4.306654 2.459509 12 H 2.129118 4.658620 2.640137 5.013093 4.305380 13 H 4.599922 2.698324 1.079990 4.923015 6.002614 14 H 4.045340 4.020838 1.079567 5.613845 5.938250 15 H 4.875602 1.080349 4.021607 2.435703 4.763630 16 H 4.918049 1.080087 2.699534 3.717614 5.560851 17 S 3.587960 4.707314 4.195479 4.646543 4.439012 18 O 4.001021 4.250187 4.657592 3.916515 4.203892 19 O 3.562329 5.800526 4.854729 5.471081 4.600211 11 12 13 14 15 11 H 0.000000 12 H 2.491122 0.000000 13 H 5.560525 3.720062 0.000000 14 H 4.766279 2.441336 1.799977 0.000000 15 H 5.935563 5.613320 3.721511 5.101045 0.000000 16 H 6.002513 4.925034 2.080269 3.721493 1.801049 17 S 4.052521 3.845360 4.776441 4.521140 5.300754 18 O 4.610170 4.745687 5.039375 5.247529 4.581375 19 O 3.642930 3.704826 5.627164 4.940378 6.452346 16 17 18 19 16 H 0.000000 17 S 5.130220 0.000000 18 O 4.808636 1.406597 0.000000 19 O 6.251201 1.407630 2.623910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754867 0.6915499 0.6757059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4473477691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 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) = -0.132551341900E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 -0.000014235 0.000020736 0.000015780 2 6 -0.000060532 0.000023929 0.000058911 3 6 -0.000053085 0.000017288 0.000059957 4 6 -0.000090885 0.000013569 0.000111428 5 6 -0.000159053 0.000004846 0.000172066 6 6 -0.000141946 -0.000005763 0.000147377 7 6 -0.000058294 0.000021542 0.000060480 8 6 -0.000071133 0.000014669 0.000087177 9 1 0.000006520 0.000009781 -0.000001147 10 1 -0.000002964 0.000004169 0.000002651 11 1 -0.000018571 -0.000002248 0.000013556 12 1 -0.000021711 -0.000006227 0.000017370 13 1 0.000003179 0.000001113 0.000006796 14 1 -0.000009709 -0.000000670 0.000009080 15 1 -0.000002080 0.000004179 0.000002801 16 1 -0.000006390 -0.000000742 0.000009320 17 16 0.000438265 -0.000066187 -0.000436146 18 8 0.000358394 -0.000072280 -0.000267692 19 8 -0.000095770 0.000018296 -0.000069763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438265 RMS 0.000115598 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 23 Maximum DWI gradient std dev = 0.024611942 at pt 286 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.34037 # 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 -1.200328 -1.653850 0.558651 2 6 0 -0.190450 -1.647721 1.449602 3 6 0 -1.849895 -0.413221 0.099843 4 6 0 -1.324030 0.869082 0.640246 5 6 0 -0.226481 0.784900 1.619436 6 6 0 0.306029 -0.392220 2.000431 7 6 0 -2.872241 -0.470189 -0.769931 8 6 0 -1.803611 2.067014 0.265781 9 1 0 -1.578680 -2.584136 0.132963 10 1 0 0.287562 -2.566154 1.786860 11 1 0 1.120126 -0.449587 2.722832 12 1 0 0.134671 1.729835 2.026444 13 1 0 -2.604721 2.195468 -0.447016 14 1 0 -1.431972 3.003374 0.653849 15 1 0 -3.257630 -1.395918 -1.171977 16 1 0 -3.392891 0.399789 -1.142279 17 16 0 1.752406 0.364057 -1.224724 18 8 0 1.241046 -0.756417 -1.904004 19 8 0 2.804707 0.650102 -0.334777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346732 0.000000 3 C 1.473636 2.469737 0.000000 4 C 2.527280 2.876518 1.487572 0.000000 5 C 2.832162 2.438808 2.525892 1.473267 0.000000 6 C 2.437119 1.458145 2.874140 2.469428 1.346972 7 C 2.441613 3.674903 1.343482 2.485800 3.779467 8 C 3.780813 4.219358 2.486211 1.343601 2.442036 9 H 1.090776 2.130163 2.188042 3.499556 3.922811 10 H 2.134154 1.088925 3.471292 3.963937 3.394382 11 H 3.393882 2.185005 3.962627 3.471303 2.134195 12 H 3.922494 3.441850 3.498997 2.188663 1.090407 13 H 4.219115 4.918940 2.770212 2.140470 3.451950 14 H 4.663953 4.879271 3.486359 2.137063 2.703183 15 H 2.700758 4.042731 2.136572 3.486142 4.662169 16 H 3.452235 4.600627 2.141188 2.770888 4.219187 17 S 3.996375 3.869620 3.916020 3.632853 3.490322 18 O 3.581950 3.753702 3.699609 3.961701 4.116300 19 O 4.706029 4.175520 4.794254 4.247952 3.609047 6 7 8 9 10 6 C 0.000000 7 C 4.216916 0.000000 8 C 3.675244 2.941440 0.000000 9 H 3.441520 2.637668 4.658480 0.000000 10 H 2.184478 4.573249 5.305934 2.493703 0.000000 11 H 1.089912 5.304603 4.573687 4.306654 2.459484 12 H 2.129121 4.658469 2.640182 5.013101 4.305379 13 H 4.599847 2.698438 1.079980 4.922779 6.002379 14 H 4.045243 4.020841 1.079575 5.613654 5.938026 15 H 4.875576 1.080343 4.021594 2.435899 4.763670 16 H 4.917917 1.080083 2.699646 3.717716 5.560792 17 S 3.614635 4.721246 4.215083 4.650945 4.449893 18 O 4.031317 4.276351 4.685047 3.929459 4.219806 19 O 3.575336 5.802771 4.858488 5.467464 4.602355 11 12 13 14 15 11 H 0.000000 12 H 2.491176 0.000000 13 H 5.560462 3.720092 0.000000 14 H 4.766218 2.441371 1.799987 0.000000 15 H 5.935472 5.613193 3.721548 5.101023 0.000000 16 H 6.002320 4.924786 2.080642 3.721550 1.801038 17 S 4.079827 3.879756 4.789932 4.542608 5.310439 18 O 4.638575 4.780579 5.062249 5.274814 4.602490 19 O 3.660069 3.724283 5.626959 4.946183 6.452832 16 17 18 19 16 H 0.000000 17 S 5.146082 0.000000 18 O 4.836363 1.406547 0.000000 19 O 6.254993 1.407538 2.624081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713734 0.6869996 0.6709730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0852459111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000059 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133130004908E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007354 0.000022454 0.000008889 2 6 -0.000049914 0.000026753 0.000048824 3 6 -0.000047426 0.000017558 0.000054515 4 6 -0.000084242 0.000014046 0.000104045 5 6 -0.000148275 0.000005494 0.000159559 6 6 -0.000130614 -0.000004838 0.000132924 7 6 -0.000054983 0.000021633 0.000057229 8 6 -0.000067723 0.000015605 0.000082729 9 1 0.000007269 0.000010931 -0.000001135 10 1 -0.000002057 0.000004927 0.000001720 11 1 -0.000017578 -0.000002307 0.000011862 12 1 -0.000021037 -0.000007072 0.000015674 13 1 0.000003296 0.000001184 0.000006924 14 1 -0.000009447 -0.000000802 0.000008471 15 1 -0.000001826 0.000004424 0.000002684 16 1 -0.000005854 -0.000001351 0.000009325 17 16 0.000387247 -0.000078715 -0.000387162 18 8 0.000344465 -0.000065987 -0.000246429 19 8 -0.000093947 0.000016062 -0.000070648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387247 RMS 0.000105646 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026535824 at pt 286 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.64356 # 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 -1.200985 -1.652191 0.558821 2 6 0 -0.193848 -1.646480 1.452863 3 6 0 -1.853464 -0.411781 0.103614 4 6 0 -1.330431 0.870153 0.647633 5 6 0 -0.237147 0.785362 1.631522 6 6 0 0.296939 -0.391688 2.010429 7 6 0 -2.876248 -0.468607 -0.765651 8 6 0 -1.808576 2.068277 0.271963 9 1 0 -1.575173 -2.581915 0.128273 10 1 0 0.286066 -2.564775 1.787822 11 1 0 1.108186 -0.449559 2.735942 12 1 0 0.119968 1.729822 2.043133 13 1 0 -2.606246 2.197188 -0.444585 14 1 0 -1.438980 3.004373 0.662635 15 1 0 -3.259723 -1.394044 -1.170175 16 1 0 -3.399421 0.401210 -1.134817 17 16 0 1.761353 0.361627 -1.236239 18 8 0 1.259462 -0.761283 -1.918474 19 8 0 2.803115 0.652279 -0.335586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346725 0.000000 3 C 1.473621 2.469671 0.000000 4 C 2.527224 2.876396 1.487574 0.000000 5 C 2.832196 2.438780 2.525893 1.473260 0.000000 6 C 2.437171 1.458168 2.874122 2.469369 1.346947 7 C 2.441640 3.674841 1.343480 2.485800 3.779383 8 C 3.780653 4.219157 2.486171 1.343597 2.442060 9 H 1.090769 2.130173 2.188043 3.499486 3.922834 10 H 2.134144 1.088936 3.471242 3.963814 3.394348 11 H 3.393883 2.184995 3.962568 3.471242 2.134173 12 H 3.922513 3.441847 3.498948 2.188632 1.090394 13 H 4.218922 4.918715 2.770185 2.140483 3.451971 14 H 4.663797 4.879062 3.486318 2.137032 2.703175 15 H 2.700829 4.042728 2.136574 3.486142 4.662113 16 H 3.452244 4.600524 2.141180 2.770877 4.219026 17 S 4.006638 3.884144 3.931954 3.656050 3.521024 18 O 3.603402 3.776453 3.728444 3.994250 4.151437 19 O 4.705673 4.179070 4.796753 4.254455 3.623592 6 7 8 9 10 6 C 0.000000 7 C 4.216829 0.000000 8 C 3.675171 2.941487 0.000000 9 H 3.441570 2.637796 4.658263 0.000000 10 H 2.184486 4.573223 5.305706 2.493713 0.000000 11 H 1.089881 5.304453 4.573641 4.306656 2.459461 12 H 2.129130 4.658290 2.640242 5.013110 4.305384 13 H 4.599767 2.698601 1.079971 4.922510 6.002116 14 H 4.045145 4.020862 1.079584 5.613440 5.937781 15 H 4.875531 1.080337 4.021600 2.436127 4.763715 16 H 4.917757 1.080081 2.699802 3.717837 5.560728 17 S 3.640446 4.734774 4.234586 4.653895 4.459288 18 O 4.061936 4.303343 4.713521 3.941958 4.235176 19 O 3.588115 5.804869 4.862289 5.463019 4.603676 11 12 13 14 15 11 H 0.000000 12 H 2.491237 0.000000 13 H 5.560398 3.720137 0.000000 14 H 4.766163 2.441429 1.799998 0.000000 15 H 5.935355 5.613039 3.721621 5.101017 0.000000 16 H 6.002091 4.924498 2.081126 3.721643 1.801028 17 S 4.106443 3.914126 4.803323 4.564204 5.319582 18 O 4.667295 4.816470 5.086118 5.303195 4.624216 19 O 3.677107 3.744152 5.626704 4.952187 6.453060 16 17 18 19 16 H 0.000000 17 S 5.161922 0.000000 18 O 4.865255 1.406508 0.000000 19 O 6.258854 1.407453 2.624225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674761 0.6825321 0.6663208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7296424748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 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) = -0.133662685790E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001857 0.000023959 0.000002916 2 6 -0.000040220 0.000029222 0.000039677 3 6 -0.000042351 0.000017562 0.000049419 4 6 -0.000077901 0.000014220 0.000096736 5 6 -0.000137259 0.000005802 0.000146991 6 6 -0.000119453 -0.000004045 0.000118523 7 6 -0.000051854 0.000021592 0.000053995 8 6 -0.000064568 0.000016349 0.000078443 9 1 0.000007806 0.000012005 -0.000001022 10 1 -0.000001291 0.000005690 0.000000883 11 1 -0.000016501 -0.000002368 0.000010206 12 1 -0.000020256 -0.000007919 0.000013940 13 1 0.000003285 0.000001257 0.000007003 14 1 -0.000009184 -0.000000953 0.000007880 15 1 -0.000001609 0.000004656 0.000002580 16 1 -0.000005258 -0.000002010 0.000009302 17 16 0.000337724 -0.000091343 -0.000342313 18 8 0.000331496 -0.000057742 -0.000224522 19 8 -0.000090751 0.000014066 -0.000070637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342313 RMS 0.000096297 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028841978 at pt 286 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.94675 # 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 -1.201256 -1.650310 0.558574 2 6 0 -0.196823 -1.645028 1.455645 3 6 0 -1.856970 -0.410183 0.107305 4 6 0 -1.336905 0.871365 0.655073 5 6 0 -0.247879 0.785936 1.643611 6 6 0 0.288005 -0.391017 2.020195 7 6 0 -2.880355 -0.466907 -0.761255 8 6 0 -1.813727 2.069682 0.278356 9 1 0 -1.571088 -2.579418 0.122979 10 1 0 0.285216 -2.563143 1.788075 11 1 0 1.096388 -0.449416 2.748811 12 1 0 0.104994 1.729873 2.060019 13 1 0 -2.607954 2.199067 -0.441908 14 1 0 -1.446266 3.005501 0.671725 15 1 0 -3.261822 -1.392040 -1.168353 16 1 0 -3.406295 0.402698 -1.126965 17 16 0 1.769829 0.358833 -1.247229 18 8 0 1.278530 -0.766479 -1.933151 19 8 0 2.801344 0.654508 -0.336594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 1.473607 2.469606 0.000000 4 C 2.527163 2.876271 1.487576 0.000000 5 C 2.832229 2.438754 2.525888 1.473256 0.000000 6 C 2.437222 1.458190 2.874097 2.469312 1.346924 7 C 2.441672 3.674773 1.343477 2.485798 3.779275 8 C 3.780473 4.218940 2.486133 1.343591 2.442090 9 H 1.090761 2.130185 2.188048 3.499409 3.922857 10 H 2.134136 1.088948 3.471194 3.963687 3.394317 11 H 3.393885 2.184985 3.962502 3.471184 2.134155 12 H 3.922533 3.441848 3.498891 2.188603 1.090382 13 H 4.218704 4.918468 2.770162 2.140497 3.451997 14 H 4.663625 4.878838 3.486279 2.137001 2.703176 15 H 2.700910 4.042721 2.136576 3.486142 4.662035 16 H 3.452257 4.600410 2.141170 2.770864 4.218834 17 S 4.015585 3.897269 3.947128 3.678755 3.551129 18 O 3.624802 3.799007 3.757895 4.027646 4.187260 19 O 4.704712 4.181984 4.799011 4.260931 3.638165 6 7 8 9 10 6 C 0.000000 7 C 4.216720 0.000000 8 C 3.675095 2.941558 0.000000 9 H 3.441621 2.637945 4.658019 0.000000 10 H 2.184495 4.573197 5.305458 2.493727 0.000000 11 H 1.089851 5.304277 4.573595 4.306661 2.459442 12 H 2.129144 4.658083 2.640319 5.013119 4.305395 13 H 4.599681 2.698815 1.079962 4.922205 6.001825 14 H 4.045046 4.020903 1.079595 5.613200 5.937513 15 H 4.875465 1.080332 4.021624 2.436389 4.763763 16 H 4.917566 1.080079 2.700007 3.717978 5.560659 17 S 3.665261 4.747865 4.253973 4.655374 4.467112 18 O 4.092806 4.331213 4.743061 3.954079 4.249965 19 O 3.600618 5.806859 4.866186 5.457805 4.604171 11 12 13 14 15 11 H 0.000000 12 H 2.491305 0.000000 13 H 5.560333 3.720198 0.000000 14 H 4.766112 2.441514 1.800010 0.000000 15 H 5.935210 5.612858 3.721735 5.101029 0.000000 16 H 6.001825 4.924167 2.081729 3.721772 1.801018 17 S 4.132206 3.948330 4.816636 4.585902 5.328159 18 O 4.696220 4.853284 5.111069 5.332703 4.646615 19 O 3.693947 3.764368 5.626479 4.958434 6.453074 16 17 18 19 16 H 0.000000 17 S 5.177707 0.000000 18 O 4.895354 1.406482 0.000000 19 O 6.262817 1.407375 2.624340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638161 0.6781472 0.6617534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3809281517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 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) = -0.134151749604E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 0.000002395 0.000025275 -0.000002248 2 6 -0.000031410 0.000031337 0.000031428 3 6 -0.000037824 0.000017305 0.000044660 4 6 -0.000071908 0.000014117 0.000089586 5 6 -0.000126210 0.000005770 0.000134625 6 6 -0.000108619 -0.000003329 0.000104395 7 6 -0.000048874 0.000021426 0.000050793 8 6 -0.000061687 0.000016911 0.000074364 9 1 0.000008145 0.000012992 -0.000000828 10 1 -0.000000664 0.000006457 0.000000138 11 1 -0.000015356 -0.000002422 0.000008620 12 1 -0.000019388 -0.000008760 0.000012211 13 1 0.000003151 0.000001332 0.000007038 14 1 -0.000008915 -0.000001123 0.000007298 15 1 -0.000001430 0.000004876 0.000002481 16 1 -0.000004600 -0.000002711 0.000009256 17 16 0.000290519 -0.000104136 -0.000302188 18 8 0.000319213 -0.000047599 -0.000201813 19 8 -0.000086537 0.000012282 -0.000069816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319213 RMS 0.000087667 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031783031 at pt 286 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 14.24993 # 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 -1.201160 -1.648199 0.557910 2 6 0 -0.199364 -1.643360 1.457919 3 6 0 -1.860429 -0.408423 0.110916 4 6 0 -1.343458 0.872718 0.662555 5 6 0 -0.258643 0.786617 1.655650 6 6 0 0.279273 -0.390205 2.029666 7 6 0 -2.884572 -0.465088 -0.756747 8 6 0 -1.819097 2.071228 0.284981 9 1 0 -1.566472 -2.576634 0.117113 10 1 0 0.285024 -2.561249 1.787589 11 1 0 1.084811 -0.449158 2.761339 12 1 0 0.089804 1.729983 2.077026 13 1 0 -2.609911 2.201105 -0.438929 14 1 0 -1.453856 3.006754 0.681136 15 1 0 -3.263943 -1.389901 -1.166509 16 1 0 -3.413517 0.404250 -1.118735 17 16 0 1.777807 0.355662 -1.257657 18 8 0 1.298269 -0.772001 -1.947994 19 8 0 2.799419 0.656793 -0.337802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 1.473596 2.469539 0.000000 4 C 2.527098 2.876144 1.487578 0.000000 5 C 2.832261 2.438729 2.525875 1.473253 0.000000 6 C 2.437272 1.458213 2.874066 2.469256 1.346904 7 C 2.441710 3.674699 1.343472 2.485794 3.779143 8 C 3.780274 4.218706 2.486096 1.343585 2.442125 9 H 1.090755 2.130199 2.188056 3.499325 3.922878 10 H 2.134131 1.088960 3.471147 3.963557 3.394287 11 H 3.393886 2.184977 3.962428 3.471130 2.134141 12 H 3.922553 3.441853 3.498825 2.188578 1.090373 13 H 4.218461 4.918199 2.770143 2.140509 3.452028 14 H 4.663436 4.878596 3.486243 2.136970 2.703187 15 H 2.701002 4.042710 2.136578 3.486141 4.661935 16 H 3.452276 4.600286 2.141159 2.770848 4.218607 17 S 4.023181 3.908918 3.961512 3.700927 3.580531 18 O 3.646152 3.821310 3.787964 4.061871 4.223685 19 O 4.703183 4.184258 4.801064 4.267408 3.652731 6 7 8 9 10 6 C 0.000000 7 C 4.216588 0.000000 8 C 3.675015 2.941654 0.000000 9 H 3.441672 2.638114 4.657748 0.000000 10 H 2.184506 4.573169 5.305186 2.493745 0.000000 11 H 1.089822 5.304072 4.573552 4.306667 2.459425 12 H 2.129164 4.657845 2.640412 5.013129 4.305410 13 H 4.599590 2.699080 1.079953 4.921864 6.001504 14 H 4.044947 4.020963 1.079606 5.612934 5.937222 15 H 4.875377 1.080327 4.021668 2.436684 4.763813 16 H 4.917345 1.080077 2.700260 3.718140 5.560585 17 S 3.688958 4.760496 4.273244 4.655379 4.473286 18 O 4.123821 4.359980 4.773689 3.965868 4.264112 19 O 3.612789 5.808777 4.870234 5.451881 4.603831 11 12 13 14 15 11 H 0.000000 12 H 2.491381 0.000000 13 H 5.560268 3.720275 0.000000 14 H 4.766068 2.441626 1.800022 0.000000 15 H 5.935035 5.612648 3.721889 5.101057 0.000000 16 H 6.001519 4.923790 2.082452 3.721940 1.801009 17 S 4.156959 3.982238 4.829911 4.607695 5.336154 18 O 4.725210 4.890920 5.137169 5.363349 4.669722 19 O 3.710483 3.784857 5.626364 4.964967 6.452912 16 17 18 19 16 H 0.000000 17 S 5.193409 0.000000 18 O 4.926679 1.406466 0.000000 19 O 6.266914 1.407304 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604155 0.6738457 0.6572751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0395992802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 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) = -0.134599790453E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-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 0.000005529 0.000026414 -0.000006714 2 6 -0.000023479 0.000033101 0.000024090 3 6 -0.000033797 0.000016816 0.000040229 4 6 -0.000066316 0.000013758 0.000082660 5 6 -0.000115251 0.000005404 0.000122653 6 6 -0.000098254 -0.000002636 0.000090744 7 6 -0.000046036 0.000021147 0.000047645 8 6 -0.000059074 0.000017288 0.000070523 9 1 0.000008309 0.000013877 -0.000000592 10 1 -0.000000169 0.000007228 -0.000000527 11 1 -0.000014163 -0.000002463 0.000007139 12 1 -0.000018452 -0.000009580 0.000010524 13 1 0.000002897 0.000001411 0.000007015 14 1 -0.000008649 -0.000001312 0.000006744 15 1 -0.000001278 0.000005083 0.000002389 16 1 -0.000003894 -0.000003447 0.000009191 17 16 0.000246453 -0.000116959 -0.000267089 18 8 0.000307293 -0.000035783 -0.000178312 19 8 -0.000081669 0.000010656 -0.000068312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307293 RMS 0.000079853 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035665411 at pt 382 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 14.55311 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001413 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55311 2 -0.01986 -14.24993 3 -0.01981 -13.94675 4 -0.01975 -13.64356 5 -0.01970 -13.34037 6 -0.01963 -13.03718 7 -0.01957 -12.73398 8 -0.01949 -12.43078 9 -0.01941 -12.12758 10 -0.01933 -11.82438 11 -0.01924 -11.52118 12 -0.01915 -11.21799 13 -0.01905 -10.91479 14 -0.01894 -10.61160 15 -0.01883 -10.30841 16 -0.01870 -10.00521 17 -0.01857 -9.70202 18 -0.01843 -9.39883 19 -0.01828 -9.09563 20 -0.01812 -8.79242 21 -0.01794 -8.48922 22 -0.01775 -8.18601 23 -0.01754 -7.88280 24 -0.01732 -7.57959 25 -0.01707 -7.27639 26 -0.01680 -6.97318 27 -0.01650 -6.66999 28 -0.01617 -6.36679 29 -0.01582 -6.06360 30 -0.01543 -5.76042 31 -0.01501 -5.45724 32 -0.01455 -5.15406 33 -0.01404 -4.85087 34 -0.01349 -4.54768 35 -0.01288 -4.24449 36 -0.01222 -3.94129 37 -0.01149 -3.63808 38 -0.01070 -3.33486 39 -0.00984 -3.03165 40 -0.00891 -2.72844 41 -0.00790 -2.42522 42 -0.00683 -2.12202 43 -0.00569 -1.81882 44 -0.00450 -1.51564 45 -0.00330 -1.21247 46 -0.00213 -0.90932 47 -0.00109 -0.60619 48 -0.00031 -0.30310 49 0.00000 0.00000 50 -0.00041 0.30316 51 -0.00177 0.60631 52 -0.00422 0.90948 53 -0.00772 1.21267 54 -0.01204 1.51586 55 -0.01679 1.81903 56 -0.02157 2.12213 57 -0.02597 2.42506 58 -0.02970 2.72761 59 -0.03265 3.02971 60 -0.03490 3.33171 61 -0.03654 3.63343 62 -0.03770 3.93461 63 -0.03853 4.23623 64 -0.03914 4.53827 65 -0.03957 4.84013 66 -0.03989 5.14180 67 -0.04011 5.44367 68 -0.04028 5.74597 69 -0.04040 6.04865 70 -0.04048 6.35125 71 -0.04052 6.65019 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201160 -1.648199 0.557910 2 6 0 -0.199364 -1.643360 1.457919 3 6 0 -1.860429 -0.408423 0.110916 4 6 0 -1.343458 0.872718 0.662555 5 6 0 -0.258643 0.786617 1.655650 6 6 0 0.279273 -0.390205 2.029666 7 6 0 -2.884572 -0.465088 -0.756747 8 6 0 -1.819097 2.071228 0.284981 9 1 0 -1.566472 -2.576634 0.117113 10 1 0 0.285024 -2.561249 1.787589 11 1 0 1.084811 -0.449158 2.761339 12 1 0 0.089804 1.729983 2.077026 13 1 0 -2.609911 2.201105 -0.438929 14 1 0 -1.453856 3.006754 0.681136 15 1 0 -3.263943 -1.389901 -1.166509 16 1 0 -3.413517 0.404250 -1.118735 17 16 0 1.777807 0.355662 -1.257657 18 8 0 1.298269 -0.772001 -1.947994 19 8 0 2.799419 0.656793 -0.337802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 1.473596 2.469539 0.000000 4 C 2.527098 2.876144 1.487578 0.000000 5 C 2.832261 2.438729 2.525875 1.473253 0.000000 6 C 2.437272 1.458213 2.874066 2.469256 1.346904 7 C 2.441710 3.674699 1.343472 2.485794 3.779143 8 C 3.780274 4.218706 2.486096 1.343585 2.442125 9 H 1.090755 2.130199 2.188056 3.499325 3.922878 10 H 2.134131 1.088960 3.471147 3.963557 3.394287 11 H 3.393886 2.184977 3.962428 3.471130 2.134141 12 H 3.922553 3.441853 3.498825 2.188578 1.090373 13 H 4.218461 4.918199 2.770143 2.140509 3.452028 14 H 4.663436 4.878596 3.486243 2.136970 2.703187 15 H 2.701002 4.042710 2.136578 3.486141 4.661935 16 H 3.452276 4.600286 2.141159 2.770848 4.218607 17 S 4.023181 3.908918 3.961512 3.700927 3.580531 18 O 3.646152 3.821310 3.787964 4.061871 4.223685 19 O 4.703183 4.184258 4.801064 4.267408 3.652731 6 7 8 9 10 6 C 0.000000 7 C 4.216588 0.000000 8 C 3.675015 2.941654 0.000000 9 H 3.441672 2.638114 4.657748 0.000000 10 H 2.184506 4.573169 5.305186 2.493745 0.000000 11 H 1.089822 5.304072 4.573552 4.306667 2.459425 12 H 2.129164 4.657845 2.640412 5.013129 4.305410 13 H 4.599590 2.699080 1.079953 4.921864 6.001504 14 H 4.044947 4.020963 1.079606 5.612934 5.937222 15 H 4.875377 1.080327 4.021668 2.436684 4.763813 16 H 4.917345 1.080077 2.700260 3.718140 5.560585 17 S 3.688958 4.760496 4.273244 4.655379 4.473286 18 O 4.123821 4.359980 4.773689 3.965868 4.264112 19 O 3.612789 5.808777 4.870234 5.451881 4.603831 11 12 13 14 15 11 H 0.000000 12 H 2.491381 0.000000 13 H 5.560268 3.720275 0.000000 14 H 4.766068 2.441626 1.800022 0.000000 15 H 5.935035 5.612648 3.721889 5.101057 0.000000 16 H 6.001519 4.923790 2.082452 3.721940 1.801009 17 S 4.156959 3.982238 4.829911 4.607695 5.336154 18 O 4.725210 4.890920 5.137169 5.363349 4.669722 19 O 3.710483 3.784857 5.626364 4.964967 6.452912 16 17 18 19 16 H 0.000000 17 S 5.193409 0.000000 18 O 4.926679 1.406466 0.000000 19 O 6.266914 1.407304 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604155 0.6738457 0.6572751 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35309 -0.32000 Alpha virt. eigenvalues -- -0.02936 -0.01482 0.01537 0.03740 0.03805 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150285 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157366 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.954158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.939055 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.195172 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122172 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 4.349392 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.374977 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846345 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848653 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849236 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844235 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 0.840903 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842379 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841784 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843015 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855457 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.568623 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576793 Mulliken charges: 1 1 C -0.150285 2 C -0.157366 3 C 0.045842 4 C 0.060945 5 C -0.195172 6 C -0.122172 7 C -0.349392 8 C -0.374977 9 H 0.153655 10 H 0.151347 11 H 0.150764 12 H 0.155765 13 H 0.159097 14 H 0.157621 15 H 0.158216 16 H 0.156985 17 S 1.144543 18 O -0.568623 19 O -0.576793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003369 2 C -0.006020 3 C 0.045842 4 C 0.060945 5 C -0.039407 6 C 0.028592 7 C -0.034190 8 C -0.058259 17 S 1.144543 18 O -0.568623 19 O -0.576793 APT charges: 1 1 C -0.150285 2 C -0.157366 3 C 0.045842 4 C 0.060945 5 C -0.195172 6 C -0.122172 7 C -0.349392 8 C -0.374977 9 H 0.153655 10 H 0.151347 11 H 0.150764 12 H 0.155765 13 H 0.159097 14 H 0.157621 15 H 0.158216 16 H 0.156985 17 S 1.144543 18 O -0.568623 19 O -0.576793 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003369 2 C -0.006020 3 C 0.045842 4 C 0.060945 5 C -0.039407 6 C 0.028592 7 C -0.034190 8 C -0.058259 17 S 1.144543 18 O -0.568623 19 O -0.576793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0533 Y= 0.8414 Z= -0.3465 Tot= 1.3919 N-N= 3.270395992802D+02 E-N=-5.827111750833D+02 KE=-3.416346501417D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.880 4.334 93.117 49.890 11.139 61.102 This type of calculation cannot be archived. IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 4 minutes 46.9 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 16:21:29 2017.