Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043391/Gau-28678.inp" -scrdir="/home/scan-user-1/run/10043391/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28679. 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 30-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1154530.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase(1,10)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=1,102=10/1,23; 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=1,101=1,102=10/23(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=1,101=1,102=10/23(-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 0.57204 -0.37534 1.72951 C -0.67909 -1.55389 0.0527 C 0.12179 -1.59833 1.18622 H 1.30602 -0.38694 2.53793 H 0.51553 -2.53865 1.55897 H -0.88375 -2.45329 -0.53095 O 0.65195 -0.83854 -1.16788 S 1.39783 0.3721 -0.78893 O 2.75909 0.48579 -0.36686 C 0.20548 0.82213 1.13073 H 0.62305 1.76283 1.49482 C -1.55995 -0.37661 -0.17954 C -2.73108 -0.51463 -0.81566 H -3.41834 0.30262 -0.98516 H -3.08752 -1.45572 -1.20999 C -1.05178 0.91385 0.35945 C -1.67663 2.08653 0.17581 H -1.31521 3.02152 0.57584 H -2.59796 2.19374 -0.37603 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 0.572038 -0.375336 1.729512 2 6 0 -0.679089 -1.553891 0.052695 3 6 0 0.121791 -1.598328 1.186220 4 1 0 1.306024 -0.386942 2.537928 5 1 0 0.515527 -2.538648 1.558967 6 1 0 -0.883749 -2.453289 -0.530952 7 8 0 0.651946 -0.838542 -1.167877 8 16 0 1.397828 0.372099 -0.788930 9 8 0 2.759085 0.485785 -0.366859 10 6 0 0.205480 0.822134 1.130732 11 1 0 0.623049 1.762829 1.494821 12 6 0 -1.559951 -0.376605 -0.179541 13 6 0 -2.731078 -0.514628 -0.815658 14 1 0 -3.418336 0.302618 -0.985162 15 1 0 -3.087520 -1.455719 -1.209987 16 6 0 -1.051785 0.913852 0.359453 17 6 0 -1.676626 2.086531 0.175812 18 1 0 -1.315212 3.021522 0.575843 19 1 0 -2.597959 2.193744 -0.376033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401255 0.000000 3 C 1.411948 1.388619 0.000000 4 H 1.091974 3.388042 2.167251 0.000000 5 H 2.170760 2.160025 1.085435 2.492607 0.000000 6 H 3.398073 1.091534 2.165814 4.299177 2.516549 7 O 2.935270 1.942466 2.529844 3.790086 3.216310 8 S 2.753750 2.954887 3.067910 3.413584 3.842333 9 O 3.149520 4.019620 3.702823 3.363157 4.229604 10 C 1.388105 2.755017 2.422544 2.157142 3.402113 11 H 2.151611 3.843946 3.412312 2.485164 4.303299 12 C 2.861794 1.488574 2.487201 3.949501 3.464744 13 C 4.172274 2.458610 3.649765 5.249861 4.502882 14 H 4.873619 3.468032 4.567384 5.933568 5.479112 15 H 4.816663 2.721129 4.007720 5.873021 4.671380 16 C 2.485129 2.514510 2.893419 3.463680 3.976815 17 C 3.678486 3.776627 4.222963 4.538046 5.301974 18 H 4.053555 4.648950 4.876531 4.726339 5.935792 19 H 4.591555 4.232096 4.921126 5.512911 5.986113 6 7 8 9 10 6 H 0.000000 7 O 2.317637 0.000000 8 S 3.640737 1.471595 0.000000 9 O 4.683516 2.614480 1.429716 0.000000 10 C 3.830928 2.870676 2.304198 2.979397 0.000000 11 H 4.914249 3.722624 2.783870 3.107948 1.091710 12 C 2.212093 2.466309 3.111329 4.408274 2.504104 13 C 2.692970 3.416699 4.223134 5.598583 3.768121 14 H 3.771666 4.231173 4.820661 6.210989 4.228350 15 H 2.512537 3.790288 4.861744 6.217965 4.638041 16 C 3.486932 2.882069 2.759145 3.903012 1.477836 17 C 4.662417 3.972883 3.649969 4.746832 2.460263 18 H 5.602206 4.670157 4.030215 4.890659 2.730881 19 H 4.955546 4.514826 4.410804 5.622733 3.465678 11 12 13 14 15 11 H 0.000000 12 C 3.485133 0.000000 13 C 4.666400 1.339863 0.000000 14 H 4.961383 2.136344 1.081178 0.000000 15 H 5.607438 2.135363 1.080832 1.803257 0.000000 16 C 2.194286 1.487961 2.498293 2.789652 3.496030 17 C 2.670781 2.491371 2.976728 2.750229 4.056919 18 H 2.487104 3.489666 4.055282 3.775223 5.135752 19 H 3.749757 2.778986 2.747047 2.149515 3.775411 16 17 18 19 16 C 0.000000 17 C 1.341390 0.000000 18 H 2.135062 1.079284 0.000000 19 H 2.137690 1.079297 1.799090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5592772 0.9423706 0.8590474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7792811998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644043369721E-02 A.U. after 20 cycles NFock= 19 Conv=0.96D-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=8.70D-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=3.55D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.15D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=7.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.45D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.28D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.25D-09 Max=5.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17074 -1.10940 -1.07005 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90240 -0.85089 -0.77495 -0.74991 -0.71955 Alpha occ. eigenvalues -- -0.63637 -0.61215 -0.60353 -0.58624 -0.54767 Alpha occ. eigenvalues -- -0.54389 -0.52823 -0.52116 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47357 -0.45721 -0.44433 -0.43761 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37552 -0.35056 -0.31413 Alpha virt. eigenvalues -- -0.03284 -0.01502 0.01496 0.02435 0.04758 Alpha virt. eigenvalues -- 0.07907 0.09705 0.13075 0.13465 0.14823 Alpha virt. eigenvalues -- 0.16324 0.16930 0.18460 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20748 0.20903 0.21112 0.21597 0.21939 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26990 0.28002 Alpha virt. eigenvalues -- 0.28572 0.29133 0.32239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996632 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.876599 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.354133 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853446 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.827380 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854880 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.624118 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.810094 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.628794 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.350040 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.828564 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008225 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.327553 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839659 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841812 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.900469 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400832 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838667 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838102 Mulliken charges: 1 1 C 0.003368 2 C 0.123401 3 C -0.354133 4 H 0.146554 5 H 0.172620 6 H 0.145120 7 O -0.624118 8 S 1.189906 9 O -0.628794 10 C -0.350040 11 H 0.171436 12 C -0.008225 13 C -0.327553 14 H 0.160341 15 H 0.158188 16 C 0.099531 17 C -0.400832 18 H 0.161333 19 H 0.161898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149922 2 C 0.268522 3 C -0.181513 7 O -0.624118 8 S 1.189906 9 O -0.628794 10 C -0.178604 12 C -0.008225 13 C -0.009024 16 C 0.099531 17 C -0.077601 APT charges: 1 1 C 0.003368 2 C 0.123401 3 C -0.354133 4 H 0.146554 5 H 0.172620 6 H 0.145120 7 O -0.624118 8 S 1.189906 9 O -0.628794 10 C -0.350040 11 H 0.171436 12 C -0.008225 13 C -0.327553 14 H 0.160341 15 H 0.158188 16 C 0.099531 17 C -0.400832 18 H 0.161333 19 H 0.161898 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149922 2 C 0.268522 3 C -0.181513 7 O -0.624118 8 S 1.189906 9 O -0.628794 10 C -0.178604 12 C -0.008225 13 C -0.009024 16 C 0.099531 17 C -0.077601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4744 Y= 0.3377 Z= 0.0803 Tot= 2.4986 N-N= 3.477792811998D+02 E-N=-6.237850682279D+02 KE=-3.449050851491D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.285 15.591 98.089 20.834 3.365 65.985 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017023 -0.000125222 0.000036696 2 6 0.000026873 0.000057567 -0.000151802 3 6 0.000092457 0.000024850 0.000095606 4 1 -0.000007756 0.000000379 0.000005762 5 1 -0.000008839 -0.000001942 0.000009083 6 1 -0.000009643 -0.000011094 0.000003069 7 8 -0.000114183 -0.000147230 0.000014572 8 16 0.000019951 0.000114563 0.000063889 9 8 0.000012116 0.000000827 0.000007381 10 6 0.000028608 0.000077001 -0.000097214 11 1 -0.000002734 0.000005445 0.000010405 12 6 -0.000037590 0.000001492 -0.000006922 13 6 0.000002286 0.000002569 0.000003230 14 1 0.000000727 0.000000154 -0.000001385 15 1 -0.000000001 0.000000225 0.000000753 16 6 -0.000020774 0.000003951 0.000008255 17 6 0.000001059 -0.000004195 -0.000000139 18 1 0.000000144 0.000000429 0.000000332 19 1 0.000000277 0.000000228 -0.000001572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151802 RMS 0.000048538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 10 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3035 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 0.519959 -0.377161 1.746766 2 6 0 -0.712480 -1.542063 0.050991 3 6 0 0.073334 -1.592777 1.206039 4 1 0 1.244160 -0.381442 2.564109 5 1 0 0.450621 -2.537801 1.583084 6 1 0 -0.920928 -2.445585 -0.525831 7 8 0 0.585925 -0.844548 -1.135677 8 16 0 1.341300 0.376931 -0.765209 9 8 0 2.706091 0.486370 -0.348049 10 6 0 0.163848 0.824173 1.131768 11 1 0 0.576888 1.763154 1.505426 12 6 0 -1.611222 -0.372418 -0.163637 13 6 0 -2.783274 -0.513118 -0.796544 14 1 0 -3.474308 0.302545 -0.959996 15 1 0 -3.137611 -1.453844 -1.193674 16 6 0 -1.103186 0.917527 0.376515 17 6 0 -1.729202 2.089653 0.194718 18 1 0 -1.366699 3.024740 0.593416 19 1 0 -2.652486 2.196521 -0.353674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.398240 0.000000 3 C 1.403418 1.397931 0.000000 4 H 1.092032 3.389873 2.163914 0.000000 5 H 2.167940 2.166012 1.085163 2.498399 0.000000 6 H 3.393999 1.092028 2.171453 4.300700 2.517374 7 O 2.920835 1.892238 2.511220 3.786311 3.205787 8 S 2.748323 2.926898 3.061586 3.415981 3.847526 9 O 3.148509 3.995047 3.697222 3.372092 4.238163 10 C 1.395795 2.745014 2.419785 2.161523 3.404232 11 H 2.154631 3.834359 3.406680 2.483013 4.303508 12 C 2.862096 1.490595 2.490585 3.948909 3.462819 13 C 4.171122 2.462769 3.651877 5.247052 4.496671 14 H 4.872652 3.471652 4.568338 5.928836 5.471736 15 H 4.814899 2.727313 4.010996 5.871192 4.664843 16 C 2.487650 2.511613 2.893775 3.461635 3.976106 17 C 3.681407 3.774089 4.222819 4.534447 5.300238 18 H 4.057416 4.645204 4.875496 4.722530 5.934977 19 H 4.593484 4.231358 4.921542 5.508466 5.982818 6 7 8 9 10 6 H 0.000000 7 O 2.281630 0.000000 8 S 3.625131 1.483188 0.000000 9 O 4.667251 2.624272 1.431312 0.000000 10 C 3.823047 2.846767 2.277046 2.960906 0.000000 11 H 4.907437 3.711551 2.767982 3.098234 1.091745 12 C 2.214884 2.448514 3.104963 4.405759 2.502155 13 C 2.697415 3.402405 4.219630 5.597611 3.767262 14 H 3.776304 4.222816 4.820119 6.213340 4.228919 15 H 2.518581 3.773504 4.857568 6.215172 4.636451 16 C 3.486828 2.871363 2.751597 3.901471 1.478004 17 C 4.662712 3.967278 3.644565 4.747308 2.462345 18 H 5.601417 4.666250 4.023681 4.890531 2.734025 19 H 4.957527 4.510757 4.408014 5.624855 3.467220 11 12 13 14 15 11 H 0.000000 12 C 3.483427 0.000000 13 C 4.665959 1.339430 0.000000 14 H 4.962245 2.135615 1.081458 0.000000 15 H 5.606400 2.135491 1.080848 1.803573 0.000000 16 C 2.193666 1.487893 2.499102 2.790464 3.496825 17 C 2.672566 2.490810 2.977934 2.751821 4.058032 18 H 2.490159 3.489069 4.056490 3.776963 5.136880 19 H 3.751389 2.778451 2.748706 2.151781 3.777051 16 17 18 19 16 C 0.000000 17 C 1.341203 0.000000 18 H 2.134673 1.079238 0.000000 19 H 2.137600 1.079170 1.798937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5655071 0.9464757 0.8609574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1158530091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.098282 0.005082 0.033916 Rot= 1.000000 -0.000014 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) = 0.601782953498E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-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=8.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.91D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.67D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.15D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.43D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.94D-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=8.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.65D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.69D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.82D-09 Max=6.92D-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 0.000093139 -0.001490798 0.000096835 2 6 0.003680359 0.002081518 -0.004520273 3 6 0.001090826 0.000660281 0.000930344 4 1 -0.000239055 0.000059918 0.000113757 5 1 -0.000283611 0.000020290 0.000097402 6 1 0.000129911 0.000012613 -0.000131766 7 8 -0.004229636 -0.003143970 0.003454156 8 16 -0.001906736 0.001880153 0.003204006 9 8 -0.000195885 -0.000492062 0.000283920 10 6 0.002001744 0.000241675 -0.003653640 11 1 0.000055022 -0.000038904 -0.000064330 12 6 -0.000084797 0.000199923 -0.000293584 13 6 -0.000002606 -0.000188206 0.000234334 14 1 -0.000043684 -0.000052542 0.000096868 15 1 0.000027584 -0.000006355 -0.000015315 16 6 0.000023772 0.000193581 -0.000065970 17 6 -0.000089401 0.000051356 0.000178438 18 1 0.000006998 0.000009798 -0.000002829 19 1 -0.000033945 0.000001733 0.000057646 ------------------------------------------------------------------- Cartesian Forces: Max 0.004520273 RMS 0.001441827 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 = 0.000005822 at pt 44 Maximum DWI gradient std dev = 0.036607940 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 = 0.30333 NET REACTION COORDINATE UP TO THIS POINT = 0.30333 # 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 0.520076 -0.382568 1.746725 2 6 0 -0.694004 -1.532371 0.030832 3 6 0 0.077431 -1.589768 1.208911 4 1 0 1.233216 -0.378174 2.573525 5 1 0 0.436056 -2.539951 1.589971 6 1 0 -0.910412 -2.442123 -0.534656 7 8 0 0.571257 -0.854928 -1.122906 8 16 0 1.337462 0.379809 -0.759726 9 8 0 2.705638 0.484664 -0.346928 10 6 0 0.173756 0.823802 1.114922 11 1 0 0.580498 1.760681 1.500768 12 6 0 -1.611352 -0.371143 -0.164825 13 6 0 -2.783618 -0.514006 -0.795654 14 1 0 -3.477517 0.300455 -0.954535 15 1 0 -3.136252 -1.454366 -1.195194 16 6 0 -1.103152 0.918297 0.376352 17 6 0 -1.729746 2.090004 0.195433 18 1 0 -1.366223 3.025198 0.592864 19 1 0 -2.654393 2.196699 -0.350454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.395898 0.000000 3 C 1.393740 1.409353 0.000000 4 H 1.091872 3.392880 2.160086 0.000000 5 H 2.164702 2.173285 1.084743 2.505219 0.000000 6 H 3.390098 1.092821 2.177698 4.303001 2.517258 7 O 2.908698 1.841446 2.494238 3.785378 3.196448 8 S 2.744382 2.899701 3.056541 3.419936 3.854686 9 O 3.148357 3.970981 3.692069 3.382537 4.248632 10 C 1.405148 2.734924 2.417319 2.166731 3.407243 11 H 2.158162 3.824821 3.400553 2.480231 4.303981 12 C 2.863065 1.492735 2.494832 3.948440 3.460479 13 C 4.170775 2.467110 3.655290 5.244499 4.490208 14 H 4.872789 3.475362 4.570677 5.924419 5.464290 15 H 4.813769 2.733825 4.015696 5.869726 4.658006 16 C 2.490992 2.508498 2.894360 3.459338 3.975112 17 C 3.685351 3.771134 4.223002 4.530602 5.298293 18 H 4.062313 4.641033 4.874583 4.718373 5.934081 19 H 4.596523 4.230184 4.922581 5.503918 5.979295 6 7 8 9 10 6 H 0.000000 7 O 2.249571 0.000000 8 S 3.614816 1.497847 0.000000 9 O 4.655872 2.636708 1.432935 0.000000 10 C 3.816123 2.825600 2.250698 2.943203 0.000000 11 H 4.901971 3.704748 2.754928 3.091669 1.091814 12 C 2.217442 2.432231 3.100538 4.404767 2.500452 13 C 2.700862 3.387995 4.217048 5.597377 3.766443 14 H 3.779954 4.213766 4.819571 6.215667 4.229461 15 H 2.523160 3.756351 4.854683 6.213458 4.634959 16 C 3.487049 2.862821 2.745403 3.901032 1.478144 17 C 4.663101 3.962985 3.639348 4.748042 2.464152 18 H 5.600952 4.664019 4.017150 4.890560 2.736828 19 H 4.959240 4.507097 4.404939 5.626811 3.468515 11 12 13 14 15 11 H 0.000000 12 C 3.481821 0.000000 13 C 4.665300 1.338866 0.000000 14 H 4.962686 2.134773 1.081704 0.000000 15 H 5.605262 2.135498 1.080861 1.803823 0.000000 16 C 2.192851 1.487883 2.499812 2.791164 3.497540 17 C 2.673869 2.490190 2.978887 2.753110 4.058899 18 H 2.492592 3.488454 4.057457 3.778390 5.137767 19 H 3.752552 2.777805 2.750058 2.153645 3.778366 16 17 18 19 16 C 0.000000 17 C 1.340987 0.000000 18 H 2.134271 1.079207 0.000000 19 H 2.137500 1.079050 1.798788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5707268 0.9500025 0.8625157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3949717999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000156 0.000000 0.000111 Rot= 1.000000 0.000001 0.000041 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.462893939203E-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=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.14D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=6.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.09D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.40D-07 Max=9.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.87D-08 Max=2.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189478 -0.002569263 0.000182182 2 6 0.008608443 0.004607162 -0.009670454 3 6 0.001980166 0.001239298 0.001476571 4 1 -0.000497447 0.000139714 0.000318720 5 1 -0.000618260 -0.000018344 0.000238075 6 1 0.000374320 0.000128610 -0.000309562 7 8 -0.009351096 -0.006856866 0.007809908 8 16 -0.004561342 0.003973390 0.006974360 9 8 -0.000339185 -0.001080458 0.000710802 10 6 0.004629031 0.000001187 -0.007972249 11 1 0.000144573 -0.000110325 -0.000190507 12 6 -0.000109649 0.000519634 -0.000550239 13 6 -0.000107921 -0.000405217 0.000457488 14 1 -0.000117034 -0.000097679 0.000214465 15 1 0.000060254 -0.000014946 -0.000052547 16 6 -0.000005609 0.000372638 -0.000107814 17 6 -0.000217565 0.000143971 0.000365506 18 1 0.000020793 0.000023911 -0.000020855 19 1 -0.000081950 0.000003584 0.000126149 ------------------------------------------------------------------- Cartesian Forces: Max 0.009670454 RMS 0.003171059 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 = 0.000004698 at pt 69 Maximum DWI gradient std dev = 0.012400982 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 = 0.30333 NET REACTION COORDINATE UP TO THIS POINT = 0.60666 # 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 0.520327 -0.387907 1.746988 2 6 0 -0.675644 -1.522609 0.010600 3 6 0 0.081494 -1.586943 1.211889 4 1 0 1.221772 -0.374629 2.583231 5 1 0 0.420889 -2.542108 1.596790 6 1 0 -0.901173 -2.438959 -0.542373 7 8 0 0.556458 -0.865920 -1.110715 8 16 0 1.333822 0.383004 -0.754274 9 8 0 2.705267 0.482992 -0.345721 10 6 0 0.183571 0.823545 1.098165 11 1 0 0.583989 1.758215 1.496222 12 6 0 -1.611618 -0.369981 -0.165829 13 6 0 -2.783944 -0.514846 -0.794760 14 1 0 -3.480591 0.298370 -0.949380 15 1 0 -3.134882 -1.454852 -1.196636 16 6 0 -1.103222 0.919009 0.376227 17 6 0 -1.730234 2.090335 0.196154 18 1 0 -1.365683 3.025691 0.592230 19 1 0 -2.656260 2.196829 -0.347313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.394356 0.000000 3 C 1.384411 1.421440 0.000000 4 H 1.091561 3.396540 2.156507 0.000000 5 H 2.161719 2.181230 1.084287 2.512458 0.000000 6 H 3.386540 1.093773 2.183804 4.305550 2.516845 7 O 2.897631 1.790716 2.477893 3.785400 3.187251 8 S 2.740873 2.873038 3.052017 3.424252 3.862282 9 O 3.148311 3.947146 3.687135 3.393381 4.259456 10 C 1.414917 2.724975 2.415327 2.172304 3.410655 11 H 2.161660 3.815437 3.394618 2.477373 4.304590 12 C 2.864329 1.495235 2.499146 3.947842 3.457752 13 C 4.170707 2.471663 3.658793 5.241779 4.483332 14 H 4.873265 3.479261 4.573176 5.919839 5.456450 15 H 4.812883 2.740412 4.020387 5.868110 4.650685 16 C 2.494579 2.505595 2.895113 3.456872 3.973918 17 C 3.689416 3.768283 4.223322 4.526425 5.296097 18 H 4.067327 4.636969 4.873878 4.713935 5.933074 19 H 4.599746 4.229086 4.923753 5.499056 5.975443 6 7 8 9 10 6 H 0.000000 7 O 2.218593 0.000000 8 S 3.606048 1.513656 0.000000 9 O 4.645738 2.649936 1.434495 0.000000 10 C 3.809458 2.805795 2.224563 2.925701 0.000000 11 H 4.896718 3.699049 2.741931 3.085250 1.091967 12 C 2.219728 2.416468 3.096590 4.404023 2.498978 13 C 2.703838 3.373628 4.214708 5.597209 3.765714 14 H 3.783124 4.204683 4.819108 6.217984 4.230169 15 H 2.527050 3.739012 4.852083 6.211814 4.633502 16 C 3.487205 2.855084 2.739437 3.900757 1.478562 17 C 4.663397 3.959331 3.634106 4.748773 2.465975 18 H 5.600491 4.662540 4.010510 4.890573 2.739636 19 H 4.960737 4.503862 4.401856 5.628784 3.469865 11 12 13 14 15 11 H 0.000000 12 C 3.480276 0.000000 13 C 4.664587 1.338241 0.000000 14 H 4.963157 2.133941 1.081917 0.000000 15 H 5.604042 2.135379 1.080867 1.804007 0.000000 16 C 2.192108 1.487880 2.500395 2.791829 3.498108 17 C 2.675090 2.489629 2.979795 2.754475 4.059711 18 H 2.494978 3.487940 4.058399 3.779904 5.138616 19 H 3.753694 2.777180 2.751308 2.155493 3.779578 16 17 18 19 16 C 0.000000 17 C 1.340737 0.000000 18 H 2.133929 1.079197 0.000000 19 H 2.137349 1.078991 1.798706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5755396 0.9533506 0.8639366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6573338321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = 0.214516455969E-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=6.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.72D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.47D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.75D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.54D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.89D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.68D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.72D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=8.43D-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 0.000354705 -0.003687122 0.000429374 2 6 0.013729197 0.007321331 -0.015055536 3 6 0.002913481 0.001765250 0.002091835 4 1 -0.000795409 0.000239115 0.000568737 5 1 -0.001009473 -0.000072789 0.000398550 6 1 0.000536697 0.000203049 -0.000429999 7 8 -0.014753211 -0.011297535 0.011824342 8 16 -0.007101387 0.006760596 0.010923295 9 8 -0.000378632 -0.001683962 0.001235784 10 6 0.007389372 -0.000209163 -0.012495641 11 1 0.000227777 -0.000167462 -0.000295206 12 6 -0.000257318 0.000807303 -0.000717507 13 6 -0.000234139 -0.000605179 0.000691527 14 1 -0.000184525 -0.000147048 0.000321001 15 1 0.000092456 -0.000022286 -0.000086417 16 6 -0.000114216 0.000522808 -0.000124717 17 6 -0.000325898 0.000229691 0.000567869 18 1 0.000038174 0.000039523 -0.000043145 19 1 -0.000127650 0.000003880 0.000195855 ------------------------------------------------------------------- Cartesian Forces: Max 0.015055536 RMS 0.004992151 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 = 0.000002695 at pt 17 Maximum DWI gradient std dev = 0.006529801 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 = 0.30337 NET REACTION COORDINATE UP TO THIS POINT = 0.91003 # 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 0.520718 -0.392918 1.747536 2 6 0 -0.657270 -1.512779 -0.009527 3 6 0 0.085385 -1.584409 1.214726 4 1 0 1.209577 -0.370737 2.593415 5 1 0 0.404841 -2.544288 1.603633 6 1 0 -0.893079 -2.435962 -0.549036 7 8 0 0.541677 -0.877487 -1.099087 8 16 0 1.330253 0.386523 -0.748788 9 8 0 2.704952 0.481292 -0.344425 10 6 0 0.193490 0.823235 1.081415 11 1 0 0.587620 1.755746 1.491509 12 6 0 -1.611989 -0.368896 -0.166704 13 6 0 -2.784287 -0.515656 -0.793838 14 1 0 -3.483650 0.296204 -0.944369 15 1 0 -3.133454 -1.455306 -1.198063 16 6 0 -1.103390 0.919662 0.376081 17 6 0 -1.730666 2.090655 0.196918 18 1 0 -1.365036 3.026255 0.591453 19 1 0 -2.658188 2.196882 -0.344083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.393536 0.000000 3 C 1.375882 1.433689 0.000000 4 H 1.091115 3.400689 2.153506 0.000000 5 H 2.159289 2.189607 1.083822 2.520237 0.000000 6 H 3.383355 1.094962 2.189382 4.308285 2.516012 7 O 2.887647 1.740175 2.462046 3.786484 3.178309 8 S 2.737610 2.846771 3.047894 3.429042 3.870392 9 O 3.148241 3.923393 3.682418 3.404850 4.270782 10 C 1.424718 2.714942 2.413753 2.178106 3.414322 11 H 2.164897 3.806063 3.389023 2.474461 4.305377 12 C 2.865891 1.498220 2.503378 3.947087 3.454567 13 C 4.170935 2.476611 3.662183 5.238840 4.475909 14 H 4.874034 3.483501 4.575633 5.914991 5.448035 15 H 4.812295 2.747255 4.024816 5.866303 4.642727 16 C 2.498295 2.502896 2.896011 3.454203 3.972480 17 C 3.693410 3.765572 4.223750 4.521801 5.293575 18 H 4.072265 4.633027 4.873440 4.709145 5.931942 19 H 4.602974 4.228142 4.924961 5.493739 5.971134 6 7 8 9 10 6 H 0.000000 7 O 2.188589 0.000000 8 S 3.598545 1.530452 0.000000 9 O 4.636600 2.663748 1.436067 0.000000 10 C 3.802810 2.787163 2.198316 2.908159 0.000000 11 H 4.891493 3.694214 2.728590 3.078633 1.092288 12 C 2.221659 2.401309 3.092939 4.403452 2.497746 13 C 2.706320 3.359485 4.212529 5.597109 3.765151 14 H 3.785773 4.195801 4.818721 6.220369 4.231185 15 H 2.530257 3.721593 4.849625 6.210160 4.632097 16 C 3.487160 2.848177 2.733530 3.900611 1.479423 17 C 4.663503 3.956392 3.628726 4.749507 2.468008 18 H 5.599935 4.661833 4.003625 4.890553 2.742693 19 H 4.961941 4.501212 4.398732 5.630854 3.471457 11 12 13 14 15 11 H 0.000000 12 C 3.478801 0.000000 13 C 4.663886 1.337579 0.000000 14 H 4.963770 2.133128 1.082074 0.000000 15 H 5.602771 2.135144 1.080859 1.804102 0.000000 16 C 2.191513 1.487841 2.500852 2.792477 3.498508 17 C 2.676300 2.489116 2.980699 2.756001 4.060495 18 H 2.497431 3.487527 4.059364 3.781595 5.139461 19 H 3.754899 2.776547 2.752461 2.157385 3.780692 16 17 18 19 16 C 0.000000 17 C 1.340447 0.000000 18 H 2.133677 1.079209 0.000000 19 H 2.137130 1.079010 1.798702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5800215 0.9565633 0.8652404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9070253788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000206 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000015 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) = -0.138233781922E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-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=5.61D-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=3.50D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.74D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.44D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.16D-07 Max=5.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.35D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.11D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=7.10D-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 0.000564350 -0.004382149 0.000766099 2 6 0.018116071 0.009653125 -0.019544838 3 6 0.003571241 0.002041158 0.002458282 4 1 -0.001096672 0.000346021 0.000809991 5 1 -0.001398927 -0.000115071 0.000532548 6 1 0.000630536 0.000263963 -0.000494935 7 8 -0.019245923 -0.015516638 0.014836208 8 16 -0.009381082 0.009706900 0.014567854 9 8 -0.000439599 -0.002307433 0.001753451 10 6 0.009923481 -0.000457673 -0.016478488 11 1 0.000324355 -0.000217090 -0.000419975 12 6 -0.000379422 0.001021151 -0.000835016 13 6 -0.000352977 -0.000792121 0.000945912 14 1 -0.000250603 -0.000199714 0.000420598 15 1 0.000127678 -0.000030353 -0.000116583 16 6 -0.000211400 0.000624229 -0.000213043 17 6 -0.000386759 0.000306726 0.000806439 18 1 0.000060347 0.000056353 -0.000071034 19 1 -0.000174695 -0.000001383 0.000276529 ------------------------------------------------------------------- Cartesian Forces: Max 0.019544838 RMS 0.006571613 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 = 0.000006842 at pt 27 Maximum DWI gradient std dev = 0.005446372 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 1.21340 # 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 0.521230 -0.397397 1.748298 2 6 0 -0.638870 -1.502947 -0.029364 3 6 0 0.088979 -1.582208 1.217225 4 1 0 1.196429 -0.366407 2.604126 5 1 0 0.387721 -2.546437 1.610457 6 1 0 -0.885866 -2.432972 -0.554876 7 8 0 0.527098 -0.889549 -1.088015 8 16 0 1.326618 0.390383 -0.743158 9 8 0 2.704618 0.479464 -0.343035 10 6 0 0.203702 0.822746 1.064523 11 1 0 0.591771 1.753256 1.486126 12 6 0 -1.612370 -0.367866 -0.167521 13 6 0 -2.784652 -0.516484 -0.792833 14 1 0 -3.486845 0.293823 -0.939221 15 1 0 -3.131875 -1.455767 -1.199518 16 6 0 -1.103588 0.920267 0.375821 17 6 0 -1.731041 2.090973 0.197787 18 1 0 -1.364232 3.026916 0.590494 19 1 0 -2.660305 2.196822 -0.340485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.393357 0.000000 3 C 1.368451 1.445693 0.000000 4 H 1.090548 3.405190 2.151306 0.000000 5 H 2.157590 2.198129 1.083335 2.528620 0.000000 6 H 3.380547 1.096410 2.194188 4.311141 2.514669 7 O 2.878702 1.690113 2.446601 3.788613 3.169614 8 S 2.734337 2.820876 3.044005 3.434238 3.878909 9 O 3.147975 3.899648 3.677835 3.417000 4.282548 10 C 1.434267 2.704693 2.412526 2.184026 3.418084 11 H 2.167722 3.796584 3.383848 2.471539 4.306327 12 C 2.867662 1.501732 2.507336 3.946059 3.450759 13 C 4.171377 2.482011 3.665222 5.235539 4.467713 14 H 4.874957 3.488149 4.577801 5.909676 5.438767 15 H 4.811958 2.754371 4.028713 5.864182 4.633905 16 C 2.501993 2.500421 2.896991 3.451225 3.970688 17 C 3.697133 3.763070 4.224214 4.516555 5.290591 18 H 4.076935 4.629258 4.873257 4.703864 5.930592 19 H 4.605991 4.227444 4.926062 5.487738 5.966166 6 7 8 9 10 6 H 0.000000 7 O 2.159366 0.000000 8 S 3.591917 1.548026 0.000000 9 O 4.628038 2.677832 1.437678 0.000000 10 C 3.795960 2.769469 2.171540 2.890267 0.000000 11 H 4.886062 3.689824 2.714245 3.071237 1.092793 12 C 2.223177 2.386794 3.089329 4.402858 2.496719 13 C 2.708310 3.345743 4.210394 5.596992 3.764780 14 H 3.787905 4.187391 4.818421 6.222869 4.232598 15 H 2.532795 3.704202 4.847132 6.208327 4.630720 16 C 3.486806 2.842074 2.727414 3.900448 1.480820 17 C 4.663357 3.954236 3.623073 4.750212 2.470397 18 H 5.599204 4.661890 3.996324 4.890452 2.746177 19 H 4.962821 4.499335 4.395556 5.633091 3.473423 11 12 13 14 15 11 H 0.000000 12 C 3.477348 0.000000 13 C 4.663218 1.336917 0.000000 14 H 4.964610 2.132371 1.082174 0.000000 15 H 5.601433 2.134816 1.080837 1.804113 0.000000 16 C 2.191093 1.487739 2.501196 2.793149 3.498740 17 C 2.677559 2.488659 2.981653 2.757786 4.061300 18 H 2.500062 3.487220 4.060402 3.783557 5.140345 19 H 3.756228 2.775916 2.753563 2.159412 3.781762 16 17 18 19 16 C 0.000000 17 C 1.340129 0.000000 18 H 2.133539 1.079239 0.000000 19 H 2.136832 1.079107 1.798772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5842876 0.9597145 0.8664609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1505672337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000232 0.000000 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) = -0.571339525862E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=5.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.20D-04 Max=4.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=5.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.26D-06 Max=3.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.30D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.99D-08 Max=9.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.19D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749204 -0.004445936 0.001058914 2 6 0.020956541 0.011123230 -0.022203662 3 6 0.003772412 0.002041208 0.002412069 4 1 -0.001364942 0.000447587 0.001001568 5 1 -0.001731472 -0.000133307 0.000617329 6 1 0.000656916 0.000307234 -0.000508590 7 8 -0.021802647 -0.018657424 0.016296496 8 16 -0.011308837 0.012338353 0.017513712 9 8 -0.000592907 -0.002946898 0.002186605 10 6 0.011951840 -0.000799495 -0.019403254 11 1 0.000440965 -0.000251938 -0.000572916 12 6 -0.000390036 0.001145627 -0.000930681 13 6 -0.000445308 -0.000970698 0.001219390 14 1 -0.000312759 -0.000254572 0.000514406 15 1 0.000165326 -0.000039977 -0.000141132 16 6 -0.000221382 0.000671657 -0.000416506 17 6 -0.000387041 0.000365838 0.001086082 18 1 0.000087189 0.000072708 -0.000102250 19 1 -0.000223064 -0.000013198 0.000372422 ------------------------------------------------------------------- Cartesian Forces: Max 0.022203662 RMS 0.007639764 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 = 0.000009468 at pt 28 Maximum DWI gradient std dev = 0.004697025 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 1.51678 # 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 0.521824 -0.401245 1.749187 2 6 0 -0.620570 -1.493229 -0.048704 3 6 0 0.092195 -1.580313 1.219275 4 1 0 1.182047 -0.361515 2.615428 5 1 0 0.369272 -2.548474 1.617263 6 1 0 -0.879386 -2.429934 -0.560050 7 8 0 0.512988 -0.902028 -1.077592 8 16 0 1.322768 0.394642 -0.737246 9 8 0 2.704175 0.477394 -0.341536 10 6 0 0.214427 0.821976 1.047228 11 1 0 0.596815 1.750724 1.479571 12 6 0 -1.612671 -0.366869 -0.168342 13 6 0 -2.785042 -0.517383 -0.791678 14 1 0 -3.490326 0.291092 -0.933634 15 1 0 -3.130054 -1.456284 -1.201041 16 6 0 -1.103724 0.920840 0.375356 17 6 0 -1.731349 2.091296 0.198833 18 1 0 -1.363203 3.027689 0.589315 19 1 0 -2.662744 2.196617 -0.336183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.393722 0.000000 3 C 1.362199 1.457186 0.000000 4 H 1.089884 3.409957 2.149997 0.000000 5 H 2.156680 2.206530 1.082822 2.537662 0.000000 6 H 3.378097 1.098123 2.198141 4.314107 2.512746 7 O 2.870808 1.641062 2.431612 3.791858 3.161279 8 S 2.730805 2.795480 3.040186 3.439767 3.887776 9 O 3.147346 3.875956 3.673245 3.429909 4.294711 10 C 1.443436 2.694153 2.411541 2.190020 3.421820 11 H 2.170089 3.786936 3.379083 2.468648 4.307417 12 C 2.869524 1.505744 2.510876 3.944598 3.446141 13 C 4.171911 2.487816 3.667731 5.231679 4.458478 14 H 4.875880 3.493194 4.579479 5.903626 5.428325 15 H 4.811773 2.761658 4.031898 5.861584 4.623959 16 C 2.505538 2.498198 2.897962 3.447767 3.968399 17 C 3.700426 3.760842 4.224610 4.510443 5.286968 18 H 4.081202 4.625718 4.873265 4.697886 5.928890 19 H 4.608592 4.227066 4.926899 5.480735 5.960282 6 7 8 9 10 6 H 0.000000 7 O 2.130975 0.000000 8 S 3.585960 1.566184 0.000000 9 O 4.619763 2.691818 1.439347 0.000000 10 C 3.788758 2.752488 2.143684 2.871628 0.000000 11 H 4.880279 3.685540 2.698193 3.062477 1.093487 12 C 2.224270 2.373090 3.085507 4.402038 2.495847 13 C 2.709802 3.332672 4.208190 5.596760 3.764609 14 H 3.789532 4.179806 4.818212 6.225523 4.234484 15 H 2.534634 3.687031 4.844446 6.206133 4.629335 16 C 3.486115 2.836840 2.720778 3.900086 1.482804 17 C 4.662967 3.953012 3.616976 4.750848 2.473257 18 H 5.598282 4.662761 3.988375 4.890199 2.750231 19 H 4.963411 4.498506 4.392297 5.635564 3.475857 11 12 13 14 15 11 H 0.000000 12 C 3.475867 0.000000 13 C 4.662600 1.336284 0.000000 14 H 4.965763 2.131706 1.082223 0.000000 15 H 5.600012 2.134418 1.080808 1.804058 0.000000 16 C 2.190851 1.487559 2.501457 2.793906 3.498823 17 C 2.678923 2.488269 2.982715 2.759931 4.062185 18 H 2.502971 3.487019 4.061564 3.785894 5.141318 19 H 3.757726 2.775299 2.754674 2.161681 3.782862 16 17 18 19 16 C 0.000000 17 C 1.339792 0.000000 18 H 2.133523 1.079277 0.000000 19 H 2.136455 1.079273 1.798898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5884429 0.9628763 0.8676286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3930885177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000259 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000022 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) = -0.104785009976E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=4.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.20D-05 Max=4.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.90D-08 Max=2.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.69D-09 Max=3.06D-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 0.000840591 -0.003927799 0.001190684 2 6 0.021674666 0.011409794 -0.022537580 3 6 0.003500645 0.001853347 0.002001914 4 1 -0.001573382 0.000533567 0.001113762 5 1 -0.001966152 -0.000120050 0.000646838 6 1 0.000617784 0.000323385 -0.000474636 7 8 -0.021807059 -0.020174996 0.015883285 8 16 -0.012797714 0.014384367 0.019519623 9 8 -0.000870350 -0.003593595 0.002497354 10 6 0.013297665 -0.001220880 -0.021051518 11 1 0.000570378 -0.000268277 -0.000744098 12 6 -0.000259617 0.001182021 -0.001011569 13 6 -0.000500736 -0.001144993 0.001502676 14 1 -0.000366023 -0.000308069 0.000599759 15 1 0.000201660 -0.000051764 -0.000156778 16 6 -0.000084351 0.000671557 -0.000731887 17 6 -0.000325420 0.000396411 0.001401210 18 1 0.000117856 0.000086011 -0.000132353 19 1 -0.000270443 -0.000030038 0.000483313 ------------------------------------------------------------------- Cartesian Forces: Max 0.022537580 RMS 0.008049862 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 = 0.000010639 at pt 19 Maximum DWI gradient std dev = 0.004270023 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 = 0.30336 NET REACTION COORDINATE UP TO THIS POINT = 1.82014 # 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 0.522441 -0.404423 1.750094 2 6 0 -0.602675 -1.483833 -0.067264 3 6 0 0.094973 -1.578643 1.220848 4 1 0 1.166019 -0.355878 2.627408 5 1 0 0.349141 -2.550290 1.624143 6 1 0 -0.873634 -2.426900 -0.564617 7 8 0 0.499765 -0.914865 -1.068063 8 16 0 1.318536 0.399432 -0.730881 9 8 0 2.703519 0.474917 -0.339883 10 6 0 0.225945 0.820832 1.029143 11 1 0 0.603167 1.748121 1.471293 12 6 0 -1.612808 -0.365885 -0.169224 13 6 0 -2.785460 -0.518424 -0.790285 14 1 0 -3.494259 0.287846 -0.927275 15 1 0 -3.127897 -1.456925 -1.202648 16 6 0 -1.103674 0.921397 0.374582 17 6 0 -1.731577 2.091625 0.200157 18 1 0 -1.361843 3.028588 0.587870 19 1 0 -2.665668 2.196227 -0.330732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.394536 0.000000 3 C 1.357064 1.467970 0.000000 4 H 1.089142 3.414941 2.149582 0.000000 5 H 2.156536 2.214529 1.082287 2.547406 0.000000 6 H 3.375993 1.100070 2.201278 4.317215 2.510194 7 O 2.864101 1.593957 2.417348 3.796428 3.153613 8 S 2.726754 2.770944 3.036303 3.445557 3.897015 9 O 3.146163 3.852524 3.668447 3.443682 4.307247 10 C 1.452216 2.683319 2.410682 2.196096 3.425445 11 H 2.172024 3.777134 3.374662 2.465809 4.308623 12 C 2.871333 1.510156 2.513881 3.942477 3.440499 13 C 4.172378 2.493858 3.669553 5.226972 4.447884 14 H 4.876620 3.498531 4.580481 5.896469 5.416315 15 H 4.811592 2.768856 4.034234 5.858272 4.612590 16 C 2.508801 2.496269 2.898814 3.443568 3.965436 17 C 3.703128 3.758967 4.224804 4.503097 5.282471 18 H 4.084954 4.622497 4.873351 4.690886 5.926652 19 H 4.610559 4.227079 4.927290 5.472262 5.953153 6 7 8 9 10 6 H 0.000000 7 O 2.103790 0.000000 8 S 3.580699 1.584757 0.000000 9 O 4.611623 2.705230 1.441095 0.000000 10 C 3.781125 2.736036 2.114006 2.851712 0.000000 11 H 4.874081 3.681102 2.679606 3.051702 1.094376 12 C 2.224971 2.360562 3.081225 4.400766 2.495073 13 C 2.710772 3.320697 4.205803 5.596292 3.764636 14 H 3.790651 4.173554 4.818092 6.228360 4.236928 15 H 2.535672 3.670405 4.841424 6.203369 4.627885 16 C 3.485126 2.832683 2.713226 3.899297 1.485412 17 C 4.662404 3.953005 3.610199 4.751364 2.476696 18 H 5.597224 4.664602 3.979447 4.889695 2.754991 19 H 4.963808 4.499168 4.388903 5.638365 3.478849 11 12 13 14 15 11 H 0.000000 12 C 3.474314 0.000000 13 C 4.662055 1.335702 0.000000 14 H 4.967336 2.131165 1.082235 0.000000 15 H 5.598492 2.133971 1.080782 1.803961 0.000000 16 C 2.190789 1.487291 2.501681 2.794837 3.498792 17 C 2.680450 2.487952 2.983958 2.762566 4.063223 18 H 2.506251 3.486921 4.062916 3.788737 5.142443 19 H 3.759438 2.774710 2.755879 2.164335 3.784100 16 17 18 19 16 C 0.000000 17 C 1.339448 0.000000 18 H 2.133634 1.079316 0.000000 19 H 2.135997 1.079496 1.799059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5925691 0.9661190 0.8687668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6373540110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000291 0.000003 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) = -0.152555444291E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=8.82D-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=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.61D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.50D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.54D-08 Max=6.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.91D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.29D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000791621 -0.003008922 0.001091561 2 6 0.020000924 0.010370132 -0.020478719 3 6 0.002831310 0.001591920 0.001408058 4 1 -0.001700718 0.000596164 0.001127501 5 1 -0.002073230 -0.000072736 0.000628793 6 1 0.000516232 0.000300965 -0.000397390 7 8 -0.019076327 -0.019847969 0.013528844 8 16 -0.013739258 0.015746040 0.020422876 9 8 -0.001265595 -0.004234478 0.002682058 10 6 0.013851213 -0.001650147 -0.021384527 11 1 0.000696100 -0.000264164 -0.000909570 12 6 -0.000007985 0.001139192 -0.001071229 13 6 -0.000516335 -0.001312538 0.001783049 14 1 -0.000403467 -0.000355069 0.000669049 15 1 0.000230784 -0.000065933 -0.000158295 16 6 0.000231089 0.000635970 -0.001133906 17 6 -0.000204870 0.000387532 0.001742479 18 1 0.000151167 0.000093352 -0.000155966 19 1 -0.000312654 -0.000049308 0.000605335 ------------------------------------------------------------------- Cartesian Forces: Max 0.021384527 RMS 0.007778379 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= -0.0013258100 Current lowest Hessian eigenvalue = 0.0001626213 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010730 at pt 19 Maximum DWI gradient std dev = 0.004599587 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 = 0.30329 NET REACTION COORDINATE UP TO THIS POINT = 2.12343 # 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 0.522997 -0.406887 1.750874 2 6 0 -0.585773 -1.475139 -0.084580 3 6 0 0.097205 -1.577089 1.221975 4 1 0 1.147797 -0.349213 2.640133 5 1 0 0.326892 -2.551708 1.631313 6 1 0 -0.868788 -2.424061 -0.568507 7 8 0 0.488127 -0.927991 -1.059912 8 16 0 1.313713 0.404996 -0.723854 9 8 0 2.702502 0.471784 -0.337993 10 6 0 0.238603 0.819220 1.009752 11 1 0 0.611346 1.745423 1.460626 12 6 0 -1.612682 -0.364893 -0.170225 13 6 0 -2.785914 -0.519703 -0.788517 14 1 0 -3.498833 0.283866 -0.919741 15 1 0 -3.125300 -1.457791 -1.204301 16 6 0 -1.103249 0.921960 0.373335 17 6 0 -1.731683 2.091950 0.201924 18 1 0 -1.359977 3.029623 0.586111 19 1 0 -2.669305 2.195593 -0.323451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.395709 0.000000 3 C 1.352926 1.477815 0.000000 4 H 1.088340 3.420093 2.150023 0.000000 5 H 2.157084 2.221766 1.081756 2.557848 0.000000 6 H 3.374253 1.102151 2.203708 4.320530 2.507020 7 O 2.858895 1.550453 2.404403 3.802694 3.147244 8 S 2.721886 2.748022 3.032293 3.451487 3.906753 9 O 3.144149 3.829814 3.663189 3.458378 4.320092 10 C 1.460644 2.672310 2.409841 2.202275 3.428891 11 H 2.173588 3.767330 3.370517 2.463030 4.309916 12 C 2.872892 1.514769 2.516218 3.939366 3.433605 13 C 4.172545 2.499802 3.670493 5.220996 4.435559 14 H 4.876929 3.503928 4.580566 5.887670 5.402270 15 H 4.811188 2.775478 4.035540 5.853886 4.599456 16 C 2.511598 2.494705 2.899401 3.438236 3.961588 17 C 3.704999 3.757569 4.224593 4.493946 5.276783 18 H 4.088014 4.619751 4.873346 4.682357 5.923616 19 H 4.611564 4.227581 4.926972 5.461606 5.944339 6 7 8 9 10 6 H 0.000000 7 O 2.078683 0.000000 8 S 3.576451 1.603552 0.000000 9 O 4.603604 2.717350 1.442943 0.000000 10 C 3.773074 2.720021 2.081545 2.829828 0.000000 11 H 4.867522 3.676335 2.657446 3.038112 1.095480 12 C 2.225350 2.349899 3.076203 4.398749 2.494339 13 C 2.711154 3.310544 4.203117 5.595421 3.764863 14 H 3.791223 4.169424 4.818054 6.231396 4.240044 15 H 2.535698 3.654914 4.837938 6.199761 4.626300 16 C 3.483948 2.830017 2.704216 3.897742 1.488674 17 C 4.661814 3.954723 3.602405 4.751679 2.480817 18 H 5.596166 4.667718 3.969042 4.888788 2.760581 19 H 4.964184 4.502059 4.385316 5.641635 3.482494 11 12 13 14 15 11 H 0.000000 12 C 3.472666 0.000000 13 C 4.661633 1.335187 0.000000 14 H 4.969493 2.130780 1.082218 0.000000 15 H 5.596869 2.133484 1.080772 1.803849 0.000000 16 C 2.190920 1.486933 2.501930 2.796074 3.498691 17 C 2.682200 2.487717 2.985483 2.765884 4.064517 18 H 2.509992 3.486924 4.064556 3.792291 5.143814 19 H 3.761417 2.774170 2.757303 2.167574 3.785637 16 17 18 19 16 C 0.000000 17 C 1.339100 0.000000 18 H 2.133876 1.079349 0.000000 19 H 2.135459 1.079766 1.799235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5967126 0.9695145 0.8698917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8826737175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000332 0.000002 0.000190 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) = -0.196452384218E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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=9.17D-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=2.46D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.14D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.83D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.94D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.99D-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 0.000583006 -0.001888962 0.000743137 2 6 0.016105181 0.008097455 -0.016389014 3 6 0.001858803 0.001338691 0.000844660 4 1 -0.001724705 0.000628192 0.001029689 5 1 -0.002028763 0.000006895 0.000578965 6 1 0.000362656 0.000234712 -0.000284973 7 8 -0.013924800 -0.017764715 0.009520335 8 16 -0.013982804 0.016391158 0.020039490 9 8 -0.001737073 -0.004848940 0.002756716 10 6 0.013512805 -0.001977170 -0.020393213 11 1 0.000793252 -0.000238114 -0.001033258 12 6 0.000317536 0.001022066 -0.001100410 13 6 -0.000496599 -0.001460429 0.002044730 14 1 -0.000416419 -0.000388741 0.000709458 15 1 0.000244746 -0.000082403 -0.000138044 16 6 0.000720355 0.000576908 -0.001590429 17 6 -0.000029234 0.000329656 0.002097938 18 1 0.000185221 0.000091694 -0.000166707 19 1 -0.000343163 -0.000067953 0.000730929 ------------------------------------------------------------------- Cartesian Forces: Max 0.020393213 RMS 0.006927858 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 = 0.000009772 at pt 29 Maximum DWI gradient std dev = 0.005489979 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 2.42654 # 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 0.523340 -0.408516 1.751289 2 6 0 -0.570871 -1.467810 -0.099875 3 6 0 0.098631 -1.575522 1.222755 4 1 0 1.126887 -0.341154 2.653428 5 1 0 0.302247 -2.552404 1.639155 6 1 0 -0.865239 -2.421791 -0.571494 7 8 0 0.479252 -0.941238 -1.053956 8 16 0 1.308069 0.411691 -0.715993 9 8 0 2.700911 0.467589 -0.335728 10 6 0 0.252700 0.817071 0.988603 11 1 0 0.621920 1.742661 1.446876 12 6 0 -1.612158 -0.363898 -0.171425 13 6 0 -2.786417 -0.521359 -0.786157 14 1 0 -3.504231 0.278876 -0.910580 15 1 0 -3.122200 -1.459052 -1.205797 16 6 0 -1.102145 0.922552 0.371346 17 6 0 -1.731588 2.092240 0.204408 18 1 0 -1.357320 3.030781 0.584037 19 1 0 -2.673964 2.194635 -0.313290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397125 0.000000 3 C 1.349677 1.486333 0.000000 4 H 1.087503 3.425261 2.151232 0.000000 5 H 2.158173 2.227758 1.081270 2.568736 0.000000 6 H 3.372943 1.104155 2.205572 4.324088 2.503408 7 O 2.855720 1.513376 2.393868 3.811067 3.143252 8 S 2.715883 2.728102 3.028283 3.457254 3.917175 9 O 3.140863 3.808668 3.657190 3.473712 4.332911 10 C 1.468673 2.661528 2.408956 2.208469 3.432060 11 H 2.174845 3.757967 3.366661 2.460294 4.311235 12 C 2.873877 1.519217 2.517652 3.934804 3.425304 13 C 4.172033 2.505074 3.670217 5.213173 4.421214 14 H 4.876410 3.508953 4.579359 5.876550 5.385775 15 H 4.810192 2.780723 4.035491 5.847910 4.584322 16 C 2.513600 2.493618 2.899506 3.431244 3.956637 17 C 3.705580 3.756835 4.223650 4.482186 5.269507 18 H 4.090003 4.617744 4.872965 4.671575 5.919408 19 H 4.611034 4.228717 4.925526 5.447762 5.933317 6 7 8 9 10 6 H 0.000000 7 O 2.057295 0.000000 8 S 3.573901 1.622212 0.000000 9 O 4.595816 2.726979 1.444900 0.000000 10 C 3.764826 2.704630 2.045430 2.805304 0.000000 11 H 4.860877 3.671216 2.630643 3.020876 1.096839 12 C 2.225504 2.342259 3.070149 4.395558 2.493601 13 C 2.710839 3.303423 4.200038 5.593896 3.765289 14 H 3.791156 4.168617 4.818063 6.234569 4.243946 15 H 2.534380 3.641653 4.833929 6.194965 4.624508 16 C 3.482772 2.829490 2.693030 3.894891 1.492560 17 C 4.661445 3.958949 3.593173 4.751661 2.485642 18 H 5.595350 4.672574 3.956514 4.887244 2.767011 19 H 4.964831 4.508331 4.381511 5.645571 3.486827 11 12 13 14 15 11 H 0.000000 12 C 3.470965 0.000000 13 C 4.661437 1.334756 0.000000 14 H 4.972463 2.130598 1.082181 0.000000 15 H 5.595184 2.132960 1.080794 1.803745 0.000000 16 C 2.191288 1.486495 2.502292 2.797797 3.498577 17 C 2.684201 2.487595 2.987438 2.770153 4.066222 18 H 2.514187 3.487049 4.066627 3.796852 5.145572 19 H 3.763684 2.773742 2.759143 2.171688 3.787732 16 17 18 19 16 C 0.000000 17 C 1.338745 0.000000 18 H 2.134240 1.079376 0.000000 19 H 2.134839 1.080078 1.799413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6008441 0.9731233 0.8710114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1227650276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000381 -0.000001 0.000225 Rot= 1.000000 0.000059 0.000034 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) = -0.233582387381E-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=5.39D-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=4.89D-05 Max=4.15D-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=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.92D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.16D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.10D-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 0.000226507 -0.000755003 0.000189312 2 6 0.010892625 0.005082900 -0.011237994 3 6 0.000684410 0.001134229 0.000488955 4 1 -0.001619229 0.000620863 0.000817037 5 1 -0.001819290 0.000108946 0.000515474 6 1 0.000188589 0.000136860 -0.000157810 7 8 -0.007431514 -0.014411635 0.004764012 8 16 -0.013334311 0.016246523 0.018113361 9 8 -0.002202103 -0.005398783 0.002742170 10 6 0.012167704 -0.002055935 -0.018031494 11 1 0.000826039 -0.000188447 -0.001064669 12 6 0.000662175 0.000823949 -0.001102319 13 6 -0.000451433 -0.001563812 0.002266292 14 1 -0.000395069 -0.000400066 0.000704817 15 1 0.000233421 -0.000100533 -0.000086555 16 6 0.001316555 0.000502909 -0.002054073 17 6 0.000190424 0.000220822 0.002444453 18 1 0.000215836 0.000078060 -0.000155949 19 1 -0.000351337 -0.000081848 0.000844983 ------------------------------------------------------------------- Cartesian Forces: Max 0.018113361 RMS 0.005744879 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 = 0.000007736 at pt 33 Maximum DWI gradient std dev = 0.006759212 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 = 0.30272 NET REACTION COORDINATE UP TO THIS POINT = 2.72927 # 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 0.523203 -0.409071 1.750976 2 6 0 -0.559205 -1.462708 -0.112207 3 6 0 0.098733 -1.573800 1.223396 4 1 0 1.103582 -0.331480 2.666397 5 1 0 0.275748 -2.551849 1.648128 6 1 0 -0.863384 -2.420589 -0.573323 7 8 0 0.474686 -0.954226 -1.051101 8 16 0 1.301514 0.419858 -0.707484 9 8 0 2.698482 0.461766 -0.332913 10 6 0 0.267987 0.814512 0.966004 11 1 0 0.634988 1.740054 1.430025 12 6 0 -1.611025 -0.362973 -0.172945 13 6 0 -2.786981 -0.523554 -0.782908 14 1 0 -3.510443 0.272682 -0.899522 15 1 0 -3.118740 -1.460967 -1.206537 16 6 0 -1.099948 0.923185 0.368233 17 6 0 -1.731147 2.092435 0.208002 18 1 0 -1.353505 3.031960 0.581882 19 1 0 -2.679897 2.193305 -0.298946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.398585 0.000000 3 C 1.347260 1.493004 0.000000 4 H 1.086672 3.430041 2.152982 0.000000 5 H 2.159470 2.232074 1.080884 2.579190 0.000000 6 H 3.372120 1.105753 2.207016 4.327715 2.499939 7 O 2.855028 1.486273 2.387163 3.821402 3.142899 8 S 2.708674 2.713058 3.024839 3.462190 3.928377 9 O 3.135728 3.790097 3.650249 3.488382 4.344656 10 C 1.475965 2.651889 2.408097 2.214239 3.434784 11 H 2.175832 3.749968 3.363316 2.457529 4.312430 12 C 2.873765 1.522968 2.517766 3.928352 3.415757 13 C 4.170251 2.508950 3.668190 5.202987 4.405022 14 H 4.874447 3.513011 4.576290 5.862595 5.366912 15 H 4.808027 2.783663 4.033539 5.839808 4.567459 16 C 2.514260 2.493132 2.898805 3.422175 3.950510 17 C 3.704105 3.756996 4.221465 4.467074 5.260319 18 H 4.090172 4.616785 4.871710 4.657811 5.913566 19 H 4.608079 4.230678 4.922336 5.429780 5.919748 6 7 8 9 10 6 H 0.000000 7 O 2.041795 0.000000 8 S 3.573923 1.640069 0.000000 9 O 4.588318 2.732416 1.446920 0.000000 10 C 3.757047 2.690700 2.006113 2.778295 0.000000 11 H 4.854840 3.666173 2.599253 2.999996 1.098469 12 C 2.225546 2.339002 3.062914 4.390630 2.492861 13 C 2.709777 3.300890 4.196607 5.591391 3.765891 14 H 3.790388 4.172474 4.818037 6.237592 4.248564 15 H 2.531495 3.632308 4.829618 6.188715 4.622516 16 C 3.481855 2.831722 2.679090 3.890062 1.496791 17 C 4.661638 3.966507 3.582270 4.751134 2.490821 18 H 5.595088 4.679593 3.941404 4.884807 2.773781 19 H 4.966188 4.519301 4.377631 5.650340 3.491588 11 12 13 14 15 11 H 0.000000 12 C 3.469411 0.000000 13 C 4.661637 1.334433 0.000000 14 H 4.976401 2.130671 1.082122 0.000000 15 H 5.593610 2.132395 1.080865 1.803671 0.000000 16 C 2.191958 1.486027 2.502850 2.800151 3.498515 17 C 2.686281 2.487685 2.989997 2.775609 4.068538 18 H 2.518426 3.487355 4.069298 3.802704 5.147902 19 H 3.766064 2.773611 2.761704 2.176991 3.790779 16 17 18 19 16 C 0.000000 17 C 1.338369 0.000000 18 H 2.134682 1.079401 0.000000 19 H 2.134145 1.080416 1.799588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6047801 0.9769446 0.8721294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3451078284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000425 -0.000005 0.000282 Rot= 1.000000 0.000075 0.000017 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) = -0.262969577834E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-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=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.03D-05 Max=4.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.51D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.93D-07 Max=6.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.09D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.38D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-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 -0.000220729 0.000196976 -0.000420956 2 6 0.006124860 0.002300335 -0.006644124 3 6 -0.000520480 0.001001861 0.000397033 4 1 -0.001369467 0.000564537 0.000523808 5 1 -0.001472610 0.000205202 0.000450062 6 1 0.000056106 0.000042521 -0.000057944 7 8 -0.001563253 -0.010731249 0.000881284 8 16 -0.011646624 0.015163393 0.014470685 9 8 -0.002532787 -0.005816143 0.002645235 10 6 0.009795899 -0.001732367 -0.014353952 11 1 0.000752867 -0.000116954 -0.000950211 12 6 0.000975479 0.000545664 -0.001113246 13 6 -0.000388672 -0.001594493 0.002419905 14 1 -0.000334363 -0.000379895 0.000646156 15 1 0.000188161 -0.000118895 0.000001016 16 6 0.001831994 0.000418497 -0.002427351 17 6 0.000412281 0.000083924 0.002727923 18 1 0.000233497 0.000051241 -0.000112649 19 1 -0.000322158 -0.000084154 0.000917328 ------------------------------------------------------------------- Cartesian Forces: Max 0.015163393 RMS 0.004531440 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 = 0.000005090 at pt 33 Maximum DWI gradient std dev = 0.007496136 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 = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 3.03154 # 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 0.522213 -0.408315 1.749611 2 6 0 -0.550965 -1.460176 -0.121527 3 6 0 0.096838 -1.571745 1.224172 4 1 0 1.079663 -0.320538 2.677365 5 1 0 0.248908 -2.549498 1.658455 6 1 0 -0.862818 -2.420703 -0.574286 7 8 0 0.475305 -0.966593 -1.051312 8 16 0 1.294346 0.429539 -0.699259 9 8 0 2.695015 0.453653 -0.329401 10 6 0 0.283127 0.812139 0.943753 11 1 0 0.649220 1.738116 1.411902 12 6 0 -1.609006 -0.362284 -0.175027 13 6 0 -2.787601 -0.526440 -0.778430 14 1 0 -3.517067 0.265379 -0.886681 15 1 0 -3.115511 -1.463871 -1.205308 16 6 0 -1.096404 0.923837 0.363668 17 6 0 -1.730222 2.092477 0.213138 18 1 0 -1.348317 3.032891 0.580482 19 1 0 -2.686985 2.191787 -0.279555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399850 0.000000 3 C 1.345585 1.497665 0.000000 4 H 1.085902 3.433878 2.154817 0.000000 5 H 2.160480 2.234895 1.080615 2.587779 0.000000 6 H 3.371722 1.106731 2.208193 4.330954 2.497530 7 O 2.856404 1.470154 2.384800 3.832188 3.146376 8 S 2.700954 2.703695 3.023036 3.465586 3.940357 9 O 3.128315 3.773903 3.642301 3.499911 4.353612 10 C 1.481917 2.644607 2.407539 2.218747 3.436943 11 H 2.176544 3.744452 3.360885 2.454533 4.313314 12 C 2.872011 1.525673 2.516040 3.920054 3.405496 13 C 4.166511 2.511160 3.663750 5.190438 4.387660 14 H 4.870285 3.515787 4.570670 5.845994 5.346383 15 H 4.804037 2.784149 4.029043 5.829395 4.549619 16 C 2.513043 2.493278 2.896933 3.411294 3.943399 17 C 3.699753 3.758189 4.217447 4.448652 5.249174 18 H 4.087498 4.616951 4.868827 4.640850 5.905609 19 H 4.601847 4.233720 4.916812 5.407661 5.903824 6 7 8 9 10 6 H 0.000000 7 O 2.032870 0.000000 8 S 3.576709 1.656488 0.000000 9 O 4.580400 2.732283 1.448879 0.000000 10 C 3.750853 2.679758 1.966834 2.750753 0.000000 11 H 4.850461 3.662393 2.566235 2.977795 1.100282 12 C 2.225599 2.340388 3.054710 4.383399 2.492209 13 C 2.708265 3.303748 4.193143 5.587602 3.766574 14 H 3.789151 4.181374 4.817859 6.239869 4.253341 15 H 2.527517 3.628354 4.825756 6.181126 4.620544 16 C 3.481417 2.836575 2.662673 3.882818 1.500693 17 C 4.662748 3.977573 3.570132 4.750033 2.495323 18 H 5.595613 4.688733 3.924136 4.881484 2.779444 19 H 4.968854 4.535532 4.374090 5.655928 3.495923 11 12 13 14 15 11 H 0.000000 12 C 3.468373 0.000000 13 C 4.662350 1.334215 0.000000 14 H 4.981002 2.130987 1.082042 0.000000 15 H 5.592468 2.131790 1.080984 1.803628 0.000000 16 C 2.192954 1.485618 2.503565 2.802953 3.498518 17 C 2.687815 2.488216 2.993323 2.782212 4.071685 18 H 2.521478 3.487975 4.072716 3.809877 5.151008 19 H 3.767905 2.774211 2.765458 2.183732 3.795324 16 17 18 19 16 C 0.000000 17 C 1.337948 0.000000 18 H 2.135083 1.079431 0.000000 19 H 2.133397 1.080743 1.799765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6081942 0.9808904 0.8732699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5407159746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000366 Rot= 1.000000 0.000084 -0.000011 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) = -0.285255924913E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=9.47D-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=4.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.28D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.74D-08 Max=4.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654045 0.000801663 -0.000830681 2 6 0.003260083 0.000605104 -0.003823341 3 6 -0.001473231 0.000952441 0.000430365 4 1 -0.001013788 0.000457514 0.000244398 5 1 -0.001084847 0.000258058 0.000375258 6 1 0.000018196 -0.000014178 -0.000026288 7 8 0.002035982 -0.007582588 -0.000883444 8 16 -0.009041102 0.013069061 0.009497640 9 8 -0.002607988 -0.006014343 0.002432123 10 6 0.006736054 -0.000993096 -0.009860562 11 1 0.000563088 -0.000037583 -0.000689274 12 6 0.001212906 0.000248848 -0.001193130 13 6 -0.000310222 -0.001548466 0.002478259 14 1 -0.000246426 -0.000328582 0.000550286 15 1 0.000113493 -0.000135333 0.000110919 16 6 0.001976261 0.000332755 -0.002547266 17 6 0.000538886 -0.000021115 0.002859367 18 1 0.000223428 0.000015729 -0.000028891 19 1 -0.000246727 -0.000065888 0.000904263 ------------------------------------------------------------------- Cartesian Forces: Max 0.013069061 RMS 0.003412498 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 = 0.000003144 at pt 33 Maximum DWI gradient std dev = 0.007867118 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 = 0.30219 NET REACTION COORDINATE UP TO THIS POINT = 3.33373 # 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 0.519941 -0.406162 1.747267 2 6 0 -0.544545 -1.459517 -0.129253 3 6 0 0.092454 -1.569065 1.225215 4 1 0 1.057372 -0.309301 2.685130 5 1 0 0.222698 -2.545131 1.669829 6 1 0 -0.861816 -2.421805 -0.575658 7 8 0 0.480781 -0.978297 -1.053153 8 16 0 1.287186 0.440456 -0.692825 9 8 0 2.690447 0.442401 -0.325134 10 6 0 0.296135 0.810982 0.924457 11 1 0 0.661908 1.737530 1.395856 12 6 0 -1.605749 -0.361967 -0.178183 13 6 0 -2.788281 -0.530236 -0.772297 14 1 0 -3.523585 0.257170 -0.871999 15 1 0 -3.113451 -1.468217 -1.200414 16 6 0 -1.091812 0.924491 0.357612 17 6 0 -1.728887 2.092429 0.220249 18 1 0 -1.342041 3.033165 0.581687 19 1 0 -2.694607 2.190766 -0.255417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.400835 0.000000 3 C 1.344480 1.500784 0.000000 4 H 1.085266 3.436552 2.156253 0.000000 5 H 2.160911 2.236943 1.080439 2.593540 0.000000 6 H 3.371653 1.107220 2.209284 4.333439 2.496716 7 O 2.858535 1.461663 2.385533 3.841194 3.152175 8 S 2.694342 2.698657 3.023977 3.467785 3.953352 9 O 3.118655 3.757771 3.633064 3.506235 4.358327 10 C 1.486117 2.640495 2.407606 2.221370 3.438672 11 H 2.176938 3.742004 3.359608 2.451150 4.313832 12 C 2.868425 1.527470 2.512072 3.910697 3.394786 13 C 4.160279 2.512254 3.656207 5.176066 4.369185 14 H 4.863195 3.517580 4.561708 5.827455 5.324324 15 H 4.797740 2.783296 4.021401 5.816898 4.530776 16 C 2.509885 2.493999 2.893621 3.399790 3.935495 17 C 3.692149 3.760470 4.211149 4.428001 5.236118 18 H 4.080996 4.617968 4.863376 4.621011 5.894900 19 H 4.592177 4.238307 4.908799 5.382796 5.886082 6 7 8 9 10 6 H 0.000000 7 O 2.028370 0.000000 8 S 3.581127 1.671222 0.000000 9 O 4.570012 2.725990 1.450636 0.000000 10 C 3.747279 2.673304 1.932633 2.725814 0.000000 11 H 4.848573 3.661443 2.536920 2.958739 1.102042 12 C 2.225838 2.345004 3.045950 4.373317 2.491744 13 C 2.707022 3.311556 4.190225 5.582333 3.767156 14 H 3.788105 4.194537 4.817594 6.240799 4.257256 15 H 2.523789 3.630455 4.823513 6.172666 4.618993 16 C 3.481606 2.843221 2.645248 3.873505 1.503527 17 C 4.665146 3.991684 3.558008 4.748743 2.497745 18 H 5.597031 4.699703 3.906323 4.878047 2.781944 19 H 4.973679 4.556581 4.371451 5.662195 3.498635 11 12 13 14 15 11 H 0.000000 12 C 3.468104 0.000000 13 C 4.663416 1.334042 0.000000 14 H 4.985276 2.131386 1.081952 0.000000 15 H 5.592026 2.131176 1.081123 1.803614 0.000000 16 C 2.194200 1.485322 2.504183 2.805492 3.498502 17 C 2.687732 2.489572 2.997638 2.789646 4.075966 18 H 2.521379 3.489107 4.077096 3.818179 5.155212 19 H 3.768065 2.776332 2.771243 2.192298 3.802184 16 17 18 19 16 C 0.000000 17 C 1.337465 0.000000 18 H 2.135259 1.079478 0.000000 19 H 2.132653 1.080991 1.799948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107607 0.9848194 0.8744744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7118193651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000438 -0.000002 0.000490 Rot= 1.000000 0.000073 -0.000047 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) = -0.301487611175E-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=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.40D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-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=9.26D-07 Max=9.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.57D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.34D-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 -0.000974460 0.001029897 -0.000846191 2 6 0.002077347 -0.000010844 -0.002487340 3 6 -0.001918268 0.000947168 0.000389795 4 1 -0.000653062 0.000318223 0.000068356 5 1 -0.000751438 0.000259030 0.000274509 6 1 0.000055713 -0.000028755 -0.000052321 7 8 0.003483387 -0.005053471 -0.000927436 8 16 -0.005994761 0.010156289 0.004407059 9 8 -0.002387176 -0.005904932 0.002035412 10 6 0.003716732 -0.000118282 -0.005562747 11 1 0.000317189 0.000025132 -0.000379929 12 6 0.001313233 0.000045911 -0.001341162 13 6 -0.000230687 -0.001450953 0.002413866 14 1 -0.000159064 -0.000263818 0.000451511 15 1 0.000033868 -0.000145739 0.000208082 16 6 0.001588612 0.000279289 -0.002274170 17 6 0.000450172 -0.000041693 0.002760104 18 1 0.000173518 -0.000017603 0.000088754 19 1 -0.000140856 -0.000024850 0.000773848 ------------------------------------------------------------------- Cartesian Forces: Max 0.010156289 RMS 0.002421038 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 = 0.000001982 at pt 33 Maximum DWI gradient std dev = 0.009097729 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 = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 3.63563 # 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 0.515971 -0.402695 1.744650 2 6 0 -0.538144 -1.459514 -0.136796 3 6 0 0.085730 -1.565453 1.226298 4 1 0 1.038087 -0.299146 2.689914 5 1 0 0.197662 -2.539017 1.680958 6 1 0 -0.858302 -2.423076 -0.579006 7 8 0 0.490494 -0.988805 -1.054947 8 16 0 1.280972 0.451781 -0.689646 9 8 0 2.685063 0.427263 -0.320402 10 6 0 0.305124 0.811929 0.910353 11 1 0 0.670254 1.738805 1.384771 12 6 0 -1.601061 -0.361917 -0.183057 13 6 0 -2.789107 -0.535228 -0.764156 14 1 0 -3.529820 0.248072 -0.855032 15 1 0 -3.113391 -1.474489 -1.190443 16 6 0 -1.087308 0.925245 0.350707 17 6 0 -1.727812 2.092534 0.229528 18 1 0 -1.336188 3.032365 0.588412 19 1 0 -2.701716 2.191418 -0.229201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401638 0.000000 3 C 1.343801 1.502820 0.000000 4 H 1.084827 3.438204 2.157009 0.000000 5 H 2.160844 2.238519 1.080311 2.596406 0.000000 6 H 3.371934 1.107476 2.210392 4.335113 2.497186 7 O 2.860405 1.456936 2.387559 3.847008 3.158178 8 S 2.690939 2.695899 3.027982 3.470491 3.967139 9 O 3.107770 3.739345 3.622117 3.507449 4.357915 10 C 1.488564 2.639522 2.408299 2.222287 3.440090 11 H 2.177003 3.742277 3.359301 2.447844 4.314027 12 C 2.863484 1.528611 2.506001 3.901667 3.383743 13 C 4.151532 2.512910 3.645265 5.160789 4.349085 14 H 4.852862 3.518784 4.548957 5.807914 5.300305 15 H 4.789132 2.782497 4.010397 5.802876 4.510126 16 C 2.505395 2.495258 2.888988 3.389443 3.927063 17 C 3.681892 3.763847 4.202779 4.407247 5.221624 18 H 4.070260 4.619499 4.854758 4.599180 5.881041 19 H 4.580286 4.244865 4.899225 5.358196 5.867888 6 7 8 9 10 6 H 0.000000 7 O 2.025563 0.000000 8 S 3.585182 1.683326 0.000000 9 O 4.554859 2.713105 1.452038 0.000000 10 C 3.746600 2.671968 1.908398 2.706813 0.000000 11 H 4.849140 3.663932 2.516469 2.947408 1.103400 12 C 2.226397 2.351124 3.037243 4.360335 2.491386 13 C 2.706707 3.323563 4.188708 5.575827 3.767370 14 H 3.787907 4.211028 4.817942 6.240409 4.259262 15 H 2.521726 3.638988 4.824078 6.164065 4.618148 16 C 3.482537 2.851124 2.629686 3.863826 1.504962 17 C 4.669101 4.008167 3.548201 4.748580 2.497258 18 H 5.599382 4.712452 3.891320 4.876778 2.779907 19 H 4.981375 4.581034 4.370372 5.669034 3.498951 11 12 13 14 15 11 H 0.000000 12 C 3.468428 0.000000 13 C 4.664364 1.333854 0.000000 14 H 4.987948 2.131607 1.081884 0.000000 15 H 5.592222 2.130677 1.081245 1.803644 0.000000 16 C 2.195493 1.485137 2.504400 2.806820 3.498411 17 C 2.685224 2.492112 3.003146 2.797417 4.081641 18 H 2.516604 3.490912 4.082662 3.827249 5.160863 19 H 3.765627 2.780843 2.780002 2.203182 3.812130 16 17 18 19 16 C 0.000000 17 C 1.336972 0.000000 18 H 2.135041 1.079560 0.000000 19 H 2.132089 1.081064 1.800097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6122814 0.9883647 0.8756663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8553438875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000639 Rot= 1.000000 0.000039 -0.000081 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) = -0.312965890932E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=9.58D-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=8.65D-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=1.50D-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=2.92D-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=7.82D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.62D-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 -0.001131179 0.000990376 -0.000550113 2 6 0.001605981 -0.000004756 -0.001801971 3 6 -0.001800391 0.000913523 0.000226899 4 1 -0.000391497 0.000192964 0.000012429 5 1 -0.000496651 0.000220335 0.000161638 6 1 0.000100874 -0.000015263 -0.000084906 7 8 0.003660086 -0.002986610 -0.000433065 8 16 -0.003221790 0.006976270 0.000856243 9 8 -0.001904003 -0.005412395 0.001455739 10 6 0.001546354 0.000460828 -0.002593976 11 1 0.000121498 0.000052339 -0.000160992 12 6 0.001183934 0.000006858 -0.001423172 13 6 -0.000177018 -0.001319697 0.002203197 14 1 -0.000098914 -0.000211082 0.000370144 15 1 -0.000015401 -0.000142699 0.000253332 16 6 0.000869283 0.000299910 -0.001674990 17 6 0.000119315 -0.000003058 0.002431544 18 1 0.000088710 -0.000036570 0.000201661 19 1 -0.000059191 0.000018728 0.000550360 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976270 RMS 0.001675470 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 = 0.000000918 at pt 33 Maximum DWI gradient std dev = 0.010014015 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 = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 3.93699 # 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 0.510217 -0.398187 1.742689 2 6 0 -0.531146 -1.458889 -0.144562 3 6 0 0.077955 -1.560902 1.226898 4 1 0 1.021145 -0.290620 2.693318 5 1 0 0.175271 -2.531993 1.689851 6 1 0 -0.851720 -2.423430 -0.584800 7 8 0 0.503174 -0.996887 -1.055968 8 16 0 1.276730 0.462038 -0.689673 9 8 0 2.679855 0.408669 -0.316026 10 6 0 0.309682 0.814830 0.901346 11 1 0 0.673762 1.741749 1.378271 12 6 0 -1.595522 -0.361678 -0.189604 13 6 0 -2.790275 -0.541468 -0.754281 14 1 0 -3.536285 0.237793 -0.835773 15 1 0 -3.115017 -1.482723 -1.176009 16 6 0 -1.084352 0.926412 0.344181 17 6 0 -1.728380 2.092977 0.240454 18 1 0 -1.333658 3.030492 0.602400 19 1 0 -2.707915 2.194063 -0.205365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402341 0.000000 3 C 1.343427 1.504099 0.000000 4 H 1.084580 3.439189 2.157222 0.000000 5 H 2.160581 2.239565 1.080192 2.597345 0.000000 6 H 3.372489 1.107662 2.211448 4.336191 2.498106 7 O 2.861987 1.453935 2.389645 3.850227 3.162846 8 S 2.691452 2.693608 3.033577 3.475118 3.979896 9 O 3.097846 3.718562 3.609668 3.506633 4.352468 10 C 1.489793 2.640212 2.409105 2.222468 3.441081 11 H 2.176895 3.743650 3.359375 2.445516 4.313984 12 C 2.858186 1.529312 2.499028 3.894000 3.373178 13 C 4.141091 2.513380 3.631950 5.145462 4.327868 14 H 4.840156 3.519568 4.533502 5.788252 5.275049 15 H 4.778843 2.782236 3.996892 5.787973 4.487774 16 C 2.500607 2.496912 2.883899 3.381231 3.918934 17 C 3.670685 3.767939 4.193656 4.388390 5.207206 18 H 4.056596 4.621312 4.843919 4.576770 5.865208 19 H 4.568484 4.252773 4.890012 5.336844 5.851514 6 7 8 9 10 6 H 0.000000 7 O 2.023057 0.000000 8 S 3.587090 1.691455 0.000000 9 O 4.534870 2.694632 1.453004 0.000000 10 C 3.747508 2.674105 1.894990 2.695307 0.000000 11 H 4.850717 3.668071 2.505519 2.944852 1.104169 12 C 2.227160 2.357669 3.029589 4.346063 2.490813 13 C 2.707120 3.338447 4.189477 5.569304 3.767012 14 H 3.788401 4.229675 4.820450 6.240170 4.259344 15 H 2.521303 3.652636 4.827634 6.156092 4.617653 16 C 3.484044 2.860024 2.619008 3.856577 1.505395 17 C 4.674132 4.025892 3.543414 4.751747 2.494822 18 H 5.602408 4.726936 3.883367 4.881163 2.774724 19 H 4.991059 4.606168 4.371711 5.676966 3.497569 11 12 13 14 15 11 H 0.000000 12 C 3.468760 0.000000 13 C 4.664805 1.333648 0.000000 14 H 4.988825 2.131539 1.081859 0.000000 15 H 5.592532 2.130399 1.081330 1.803719 0.000000 16 C 2.196607 1.485059 2.504289 2.806860 3.498359 17 C 2.681096 2.495583 3.009554 2.805083 4.088369 18 H 2.508500 3.493232 4.089158 3.836545 5.167697 19 H 3.761414 2.787379 2.791275 2.215988 3.824479 16 17 18 19 16 C 0.000000 17 C 1.336565 0.000000 18 H 2.134475 1.079697 0.000000 19 H 2.131877 1.080954 1.800189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6131742 0.9909586 0.8765686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9617876120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000445 0.000010 0.000741 Rot= 1.000000 -0.000002 -0.000103 -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) = -0.321191379030E-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=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.52D-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=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.42D-07 Max=9.27D-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=4.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.62D-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 -0.001120099 0.000865261 -0.000249369 2 6 0.001266544 0.000193311 -0.001346434 3 6 -0.001344217 0.000819021 0.000025180 4 1 -0.000259407 0.000121484 0.000014310 5 1 -0.000310520 0.000162119 0.000073115 6 1 0.000109815 0.000006998 -0.000090903 7 8 0.003114238 -0.001501096 -0.000148963 8 16 -0.001209160 0.004270558 -0.000469094 9 8 -0.001265383 -0.004590604 0.000863719 10 6 0.000474911 0.000614195 -0.001224969 11 1 0.000027724 0.000053969 -0.000073360 12 6 0.000840821 0.000076905 -0.001291841 13 6 -0.000147645 -0.001151979 0.001875961 14 1 -0.000068929 -0.000180919 0.000302787 15 1 -0.000020271 -0.000124304 0.000238239 16 6 0.000257564 0.000366126 -0.001075006 17 6 -0.000298954 0.000010400 0.001989992 18 1 -0.000001309 -0.000043850 0.000247504 19 1 -0.000045724 0.000032404 0.000339130 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590604 RMS 0.001174991 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 = 0.000000313 at pt 26 Maximum DWI gradient std dev = 0.010330702 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 = 0.30182 NET REACTION COORDINATE UP TO THIS POINT = 4.23880 # 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 0.502959 -0.392734 1.741491 2 6 0 -0.523900 -1.456933 -0.152524 3 6 0 0.070637 -1.555558 1.226534 4 1 0 1.004211 -0.282544 2.696796 5 1 0 0.156686 -2.524690 1.695540 6 1 0 -0.843423 -2.422265 -0.592220 7 8 0 0.516704 -1.002016 -1.056766 8 16 0 1.275063 0.470280 -0.691126 9 8 0 2.676106 0.387750 -0.312568 10 6 0 0.311251 0.818952 0.894905 11 1 0 0.674299 1.745921 1.373340 12 6 0 -1.590186 -0.360832 -0.196887 13 6 0 -2.791969 -0.548795 -0.743238 14 1 0 -3.543864 0.225777 -0.814714 15 1 0 -3.116966 -1.492599 -1.159175 16 6 0 -1.083391 0.928320 0.338528 17 6 0 -1.731935 2.093497 0.252370 18 1 0 -1.336701 3.028047 0.621832 19 1 0 -2.714909 2.196942 -0.184906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402967 0.000000 3 C 1.343221 1.504993 0.000000 4 H 1.084436 3.439904 2.157265 0.000000 5 H 2.160382 2.240233 1.080087 2.597697 0.000000 6 H 3.373121 1.107832 2.212364 4.337024 2.498911 7 O 2.863853 1.451708 2.391410 3.852860 3.165965 8 S 2.694172 2.690820 3.038434 3.481109 3.989585 9 O 3.090450 3.697094 3.596352 3.507249 4.343073 10 C 1.490518 2.640879 2.409600 2.222677 3.441634 11 H 2.176864 3.744625 3.359423 2.444391 4.313913 12 C 2.852995 1.529827 2.492354 3.887212 3.363796 13 C 4.129744 2.513523 3.617746 5.129883 4.306549 14 H 4.826336 3.519970 4.517131 5.768368 5.249811 15 H 4.767329 2.781836 3.982008 5.772074 4.464461 16 C 2.495996 2.498719 2.879234 3.374270 3.911848 17 C 3.659724 3.772114 4.184958 4.371188 5.193966 18 H 4.042243 4.623345 4.832773 4.554706 5.849439 19 H 4.557642 4.260561 4.881874 5.318262 5.837460 6 7 8 9 10 6 H 0.000000 7 O 2.020607 0.000000 8 S 3.586723 1.696013 0.000000 9 O 4.512369 2.673630 1.453629 0.000000 10 C 3.748373 2.677154 1.888386 2.690068 0.000000 11 H 4.851874 3.671703 2.500039 2.948584 1.104524 12 C 2.227880 2.364210 3.024016 4.333013 2.489852 13 C 2.707311 3.354255 4.193088 5.564390 3.766194 14 H 3.788669 4.249032 4.826709 6.242309 4.258705 15 H 2.520857 3.668067 4.833413 6.149157 4.616837 16 C 3.485728 2.869381 2.613866 3.853565 1.505505 17 C 4.679199 4.043812 3.545005 4.760206 2.492374 18 H 5.605635 4.742805 3.884242 4.893556 2.769551 19 H 5.000544 4.629989 4.376928 5.687928 3.496069 11 12 13 14 15 11 H 0.000000 12 C 3.468704 0.000000 13 C 4.664829 1.333459 0.000000 14 H 4.989120 2.131356 1.081858 0.000000 15 H 5.592435 2.130247 1.081385 1.803804 0.000000 16 C 2.197449 1.485066 2.504261 2.806681 3.498484 17 C 2.677189 2.499131 3.016059 2.812496 4.095224 18 H 2.500546 3.495576 4.095731 3.845510 5.174704 19 H 3.757430 2.794165 2.802988 2.229197 3.837129 16 17 18 19 16 C 0.000000 17 C 1.336290 0.000000 18 H 2.133841 1.079858 0.000000 19 H 2.131956 1.080809 1.800283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144606 0.9922686 0.8768618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0302012635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000500 0.000007 0.000771 Rot= 1.000000 -0.000027 -0.000111 -0.000056 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) = -0.327178488279E-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=8.90D-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=8.66D-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=9.23D-07 Max=8.33D-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=4.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-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 -0.000973199 0.000752448 -0.000114384 2 6 0.000910636 0.000318796 -0.000995188 3 6 -0.000851427 0.000697466 -0.000133867 4 1 -0.000197338 0.000090387 0.000012783 5 1 -0.000181066 0.000111462 0.000020486 6 1 0.000088303 0.000021364 -0.000075411 7 8 0.002199388 -0.000593918 -0.000149389 8 16 0.000118322 0.002350577 -0.000478669 9 8 -0.000635147 -0.003623097 0.000459107 10 6 0.000079772 0.000574013 -0.000734376 11 1 -0.000002648 0.000050763 -0.000051401 12 6 0.000445730 0.000134571 -0.000990584 13 6 -0.000122090 -0.000944845 0.001504576 14 1 -0.000047968 -0.000160054 0.000238133 15 1 -0.000006269 -0.000099437 0.000192555 16 6 -0.000072278 0.000405888 -0.000681903 17 6 -0.000622273 -0.000049256 0.001547098 18 1 -0.000066205 -0.000048881 0.000214993 19 1 -0.000064245 0.000011752 0.000215441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003623097 RMS 0.000820877 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 = 0.000000157 at pt 25 Maximum DWI gradient std dev = 0.012641716 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 = 0.30223 NET REACTION COORDINATE UP TO THIS POINT = 4.54104 # 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 0.494820 -0.386165 1.740401 2 6 0 -0.517127 -1.453714 -0.160530 3 6 0 0.064637 -1.549425 1.224946 4 1 0 0.986415 -0.273635 2.700311 5 1 0 0.142358 -2.517084 1.698235 6 1 0 -0.835061 -2.419780 -0.600152 7 8 0 0.528760 -1.004169 -1.058363 8 16 0 1.276440 0.476241 -0.692433 9 8 0 2.674824 0.365496 -0.309643 10 6 0 0.311275 0.824049 0.888892 11 1 0 0.673286 1.751365 1.367790 12 6 0 -1.585923 -0.359428 -0.203815 13 6 0 -2.794340 -0.556933 -0.731472 14 1 0 -3.552798 0.212070 -0.792837 15 1 0 -3.118537 -1.503693 -1.141391 16 6 0 -1.084090 0.930958 0.333451 17 6 0 -1.739222 2.093431 0.264878 18 1 0 -1.345926 3.025425 0.643087 19 1 0 -2.725095 2.197490 -0.165445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.403589 0.000000 3 C 1.343103 1.505707 0.000000 4 H 1.084322 3.440587 2.157317 0.000000 5 H 2.160284 2.240688 1.080003 2.598010 0.000000 6 H 3.373776 1.107985 2.213133 4.337830 2.499479 7 O 2.866385 1.449853 2.392951 3.856262 3.168130 8 S 2.696916 2.687849 3.041074 3.486709 3.995175 9 O 3.085464 3.676997 3.582592 3.509848 4.330614 10 C 1.491098 2.641163 2.409801 2.223053 3.441909 11 H 2.177091 3.745048 3.359476 2.444236 4.314017 12 C 2.847839 1.530249 2.486322 3.880494 3.355627 13 C 4.117996 2.513144 3.603659 5.113854 4.286008 14 H 4.812316 3.519936 4.501127 5.748256 5.225696 15 H 4.754992 2.780633 3.966641 5.755202 4.441157 16 C 2.491441 2.500426 2.875176 3.367501 3.905868 17 C 3.649179 3.775808 4.176845 4.354702 5.181863 18 H 4.028820 4.625516 4.822603 4.533849 5.835044 19 H 4.547018 4.266901 4.873927 5.300408 5.824329 6 7 8 9 10 6 H 0.000000 7 O 2.018395 0.000000 8 S 3.585232 1.698394 0.000000 9 O 4.490150 2.653706 1.454053 0.000000 10 C 3.748835 2.679829 1.884968 2.689447 0.000000 11 H 4.852459 3.674244 2.496849 2.956445 1.104677 12 C 2.228435 2.370196 3.021625 4.323272 2.488773 13 C 2.706699 3.368957 4.200027 5.562425 3.765307 14 H 3.788120 4.267183 4.837500 6.248223 4.258378 15 H 2.519210 3.682281 4.841232 6.143997 4.615630 16 C 3.487273 2.878046 2.613677 3.855224 1.505651 17 C 4.683466 4.060768 3.553304 4.774897 2.491036 18 H 5.608644 4.758887 3.893426 4.914199 2.766368 19 H 5.008032 4.651397 4.387790 5.704044 3.495355 11 12 13 14 15 11 H 0.000000 12 C 3.468346 0.000000 13 C 4.664716 1.333305 0.000000 14 H 4.989742 2.131232 1.081845 0.000000 15 H 5.591897 2.130093 1.081430 1.803861 0.000000 16 C 2.198020 1.485123 2.504564 2.807106 3.498809 17 C 2.674625 2.501938 3.021658 2.819102 4.101146 18 H 2.495123 3.497439 4.101294 3.853198 5.180678 19 H 3.754841 2.799467 2.812833 2.240671 3.847859 16 17 18 19 16 C 0.000000 17 C 1.336130 0.000000 18 H 2.133360 1.079971 0.000000 19 H 2.132111 1.080718 1.800364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6170781 0.9921580 0.8763064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0631397040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000590 -0.000003 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000100 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) = -0.331494467268E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=8.64D-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=1.24D-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=7.56D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-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 -0.000728048 0.000646884 -0.000108576 2 6 0.000570246 0.000326909 -0.000697444 3 6 -0.000464734 0.000579657 -0.000208741 4 1 -0.000147433 0.000072793 -0.000001665 5 1 -0.000095586 0.000076467 -0.000003444 6 1 0.000059544 0.000023633 -0.000053673 7 8 0.001262458 -0.000064542 -0.000260464 8 16 0.000910565 0.001123840 -0.000187047 9 8 -0.000175246 -0.002688186 0.000319756 10 6 -0.000034500 0.000495932 -0.000551028 11 1 -0.000011191 0.000046895 -0.000046995 12 6 0.000120759 0.000125810 -0.000661671 13 6 -0.000103571 -0.000715765 0.001142963 14 1 -0.000026577 -0.000133867 0.000174702 15 1 0.000002552 -0.000072875 0.000144548 16 6 -0.000211087 0.000387047 -0.000454510 17 6 -0.000759941 -0.000161981 0.001146437 18 1 -0.000093205 -0.000048198 0.000151666 19 1 -0.000075006 -0.000020452 0.000155186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688186 RMS 0.000577153 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 = 0.000000101 at pt 24 Maximum DWI gradient std dev = 0.017458705 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 = 0.30203 NET REACTION COORDINATE UP TO THIS POINT = 4.84306 # 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 0.487105 -0.378441 1.738593 2 6 0 -0.511551 -1.449704 -0.168106 3 6 0 0.060488 -1.542542 1.222225 4 1 0 0.969632 -0.263441 2.702674 5 1 0 0.132628 -2.509014 1.698685 6 1 0 -0.827596 -2.416597 -0.607563 7 8 0 0.537341 -1.003184 -1.061540 8 16 0 1.281037 0.479898 -0.693096 9 8 0 2.676193 0.342970 -0.305787 10 6 0 0.310605 0.830037 0.882211 11 1 0 0.671290 1.758204 1.360595 12 6 0 -1.583383 -0.357941 -0.209532 13 6 0 -2.797563 -0.565335 -0.719563 14 1 0 -3.562551 0.197805 -0.771665 15 1 0 -3.120173 -1.515202 -1.123601 16 6 0 -1.086043 0.933862 0.328706 17 6 0 -1.750003 2.092112 0.277430 18 1 0 -1.360412 3.022646 0.663103 19 1 0 -2.739323 2.194094 -0.145356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404250 0.000000 3 C 1.343045 1.506276 0.000000 4 H 1.084209 3.441293 2.157399 0.000000 5 H 2.160228 2.240985 1.079947 2.598301 0.000000 6 H 3.374458 1.108102 2.213773 4.338638 2.499870 7 O 2.869420 1.448371 2.394551 3.860492 3.170198 8 S 2.698182 2.685582 3.041128 3.490098 3.996630 9 O 3.080913 3.659829 3.568177 3.511541 4.315256 10 C 1.491631 2.641274 2.409834 2.223533 3.442030 11 H 2.177627 3.745225 3.359635 2.444838 4.314349 12 C 2.842979 1.530517 2.481031 3.873985 3.348596 13 C 4.106886 2.512382 3.590812 5.098491 4.267532 14 H 4.799289 3.519541 4.486737 5.729264 5.204214 15 H 4.743084 2.778879 3.952246 5.738798 4.419692 16 C 2.486909 2.501649 2.871495 3.360812 3.900691 17 C 3.639133 3.778455 4.169079 4.338993 5.170554 18 H 4.017138 4.627460 4.813784 4.515233 5.822445 19 H 4.536192 4.270919 4.865353 5.282717 5.811008 6 7 8 9 10 6 H 0.000000 7 O 2.016651 0.000000 8 S 3.583759 1.699520 0.000000 9 O 4.470214 2.637798 1.454378 0.000000 10 C 3.749075 2.681469 1.883063 2.691575 0.000000 11 H 4.852759 3.675588 2.494696 2.966371 1.104734 12 C 2.228834 2.374810 3.023361 4.317931 2.488049 13 C 2.705639 3.380865 4.210486 5.564012 3.764765 14 H 3.787083 4.281999 4.852432 6.257798 4.258681 15 H 2.516886 3.693701 4.851434 6.141619 4.614507 16 C 3.488404 2.884494 2.617868 3.860849 1.505913 17 C 4.686417 4.075002 3.567683 4.794878 2.490924 18 H 5.611047 4.773172 3.909232 4.941011 2.765473 19 H 5.012664 4.668887 4.404745 5.725400 3.495512 11 12 13 14 15 11 H 0.000000 12 C 3.467985 0.000000 13 C 4.664636 1.333184 0.000000 14 H 4.990670 2.131186 1.081805 0.000000 15 H 5.591208 2.129906 1.081467 1.803870 0.000000 16 C 2.198307 1.485194 2.505147 2.808147 3.499256 17 C 2.673462 2.503529 3.025459 2.823885 4.105237 18 H 2.492613 3.498511 4.104970 3.858459 5.184703 19 H 3.753687 2.802357 2.819141 2.248364 3.854983 16 17 18 19 16 C 0.000000 17 C 1.336045 0.000000 18 H 2.133101 1.080009 0.000000 19 H 2.132195 1.080695 1.800417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6215759 0.9906721 0.8748760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0683985066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000658 -0.000009 0.000690 Rot= 1.000000 -0.000020 -0.000126 -0.000140 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) = -0.334591221298E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=8.46D-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=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=6.99D-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 -0.000443970 0.000534038 -0.000148660 2 6 0.000310346 0.000274311 -0.000454380 3 6 -0.000196204 0.000467708 -0.000210010 4 1 -0.000094533 0.000058344 -0.000016018 5 1 -0.000042052 0.000052976 -0.000009803 6 1 0.000037521 0.000019326 -0.000034367 7 8 0.000554805 0.000222047 -0.000351020 8 16 0.001217818 0.000427644 -0.000021185 9 8 0.000035619 -0.001912085 0.000386791 10 6 -0.000053212 0.000407689 -0.000460549 11 1 -0.000012895 0.000040698 -0.000045612 12 6 -0.000080399 0.000074918 -0.000394017 13 6 -0.000100104 -0.000503096 0.000825046 14 1 -0.000011702 -0.000100783 0.000119834 15 1 0.000002831 -0.000048122 0.000103919 16 6 -0.000255581 0.000325966 -0.000310410 17 6 -0.000714836 -0.000257154 0.000805835 18 1 -0.000089409 -0.000041662 0.000095857 19 1 -0.000064042 -0.000042765 0.000118748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912085 RMS 0.000423541 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 = 0.000000065 at pt 23 Maximum DWI gradient std dev = 0.023263814 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 = 0.30185 NET REACTION COORDINATE UP TO THIS POINT = 5.14491 # 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 0.481400 -0.369889 1.735509 2 6 0 -0.507445 -1.445418 -0.174756 3 6 0 0.058682 -1.535179 1.218662 4 1 0 0.956848 -0.252222 2.702653 5 1 0 0.127853 -2.500599 1.697622 6 1 0 -0.821260 -2.413336 -0.613719 7 8 0 0.541623 -0.999252 -1.066551 8 16 0 1.288138 0.481569 -0.693410 9 8 0 2.679149 0.321097 -0.299094 10 6 0 0.309682 0.836617 0.874522 11 1 0 0.668653 1.766192 1.351501 12 6 0 -1.582753 -0.356875 -0.213594 13 6 0 -2.801648 -0.573379 -0.708132 14 1 0 -3.572382 0.184375 -0.752422 15 1 0 -3.122514 -1.526167 -1.106696 16 6 0 -1.088893 0.936464 0.324320 17 6 0 -1.762872 2.089459 0.289229 18 1 0 -1.377764 3.019661 0.680128 19 1 0 -2.756237 2.187133 -0.125057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404930 0.000000 3 C 1.343027 1.506708 0.000000 4 H 1.084095 3.441998 2.157524 0.000000 5 H 2.160175 2.241163 1.079918 2.598560 0.000000 6 H 3.375125 1.108167 2.214290 4.339401 2.500146 7 O 2.872502 1.447379 2.396383 3.864889 3.172681 8 S 2.697305 2.684474 3.038891 3.490192 3.994574 9 O 3.073626 3.645602 3.551928 3.507919 4.296272 10 C 1.492127 2.641281 2.409741 2.224063 3.442030 11 H 2.178387 3.745277 3.359875 2.445949 4.314832 12 C 2.838997 1.530596 2.476705 3.868465 3.342825 13 C 4.097706 2.511635 3.580374 5.085557 4.252506 14 H 4.788545 3.519057 4.475116 5.713325 5.186863 15 H 4.733213 2.777340 3.940479 5.724969 4.402114 16 C 2.482707 2.502103 2.868065 3.354773 3.896131 17 C 3.629997 3.779780 4.161719 4.324924 5.160140 18 H 4.007414 4.628737 4.806242 4.499582 5.811665 19 H 4.525744 4.272582 4.856434 5.266251 5.797841 6 7 8 9 10 6 H 0.000000 7 O 2.015474 0.000000 8 S 3.582790 1.699810 0.000000 9 O 4.452974 2.627039 1.454698 0.000000 10 C 3.749145 2.681787 1.881979 2.693976 0.000000 11 H 4.852874 3.675704 2.493126 2.975711 1.104753 12 C 2.229126 2.377637 3.029064 4.316337 2.487917 13 C 2.704864 3.389291 4.223682 5.568352 3.764739 14 H 3.786292 4.292399 4.869956 6.269437 4.259436 15 H 2.515127 3.702046 4.863709 6.141978 4.613886 16 C 3.488940 2.887923 2.625448 3.868522 1.506222 17 C 4.687975 4.085214 3.586022 4.817134 2.491518 18 H 5.612592 4.783994 3.928810 4.969876 2.766034 19 H 5.014702 4.681382 4.425939 5.749417 3.496128 11 12 13 14 15 11 H 0.000000 12 C 3.467818 0.000000 13 C 4.664619 1.333097 0.000000 14 H 4.991494 2.131176 1.081750 0.000000 15 H 5.590645 2.129728 1.081487 1.803842 0.000000 16 C 2.198299 1.485252 2.505816 2.809400 3.499710 17 C 2.673057 2.503961 3.027291 2.826431 4.107309 18 H 2.491936 3.498822 4.106659 3.861010 5.186661 19 H 3.753303 2.803012 2.821784 2.251826 3.858286 16 17 18 19 16 C 0.000000 17 C 1.335993 0.000000 18 H 2.133015 1.079994 0.000000 19 H 2.132169 1.080715 1.800448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6278663 0.9882545 0.8728652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0633818170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000649 -0.000003 0.000580 Rot= 1.000000 0.000000 -0.000135 -0.000165 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) = -0.336842509516E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=8.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.08D-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=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.66D-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=7.48D-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 -0.000203356 0.000416904 -0.000177314 2 6 0.000154554 0.000208890 -0.000285253 3 6 -0.000021099 0.000359564 -0.000183441 4 1 -0.000047507 0.000045104 -0.000020533 5 1 -0.000009455 0.000036436 -0.000009899 6 1 0.000023708 0.000014218 -0.000020416 7 8 0.000146989 0.000330141 -0.000375695 8 16 0.001153512 0.000089413 0.000014026 9 8 0.000040952 -0.001337130 0.000500318 10 6 -0.000047871 0.000320898 -0.000386136 11 1 -0.000012137 0.000032239 -0.000042313 12 6 -0.000155489 0.000025747 -0.000209540 13 6 -0.000096941 -0.000339517 0.000575167 14 1 -0.000005656 -0.000069131 0.000079108 15 1 0.000000440 -0.000029937 0.000072229 16 6 -0.000247488 0.000253601 -0.000208771 17 6 -0.000563871 -0.000277188 0.000532102 18 1 -0.000070461 -0.000032243 0.000056445 19 1 -0.000038824 -0.000048009 0.000089916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337130 RMS 0.000321281 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 = 0.028135843 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 = 0.30207 NET REACTION COORDINATE UP TO THIS POINT = 5.44698 # 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 0.478467 -0.361034 1.731122 2 6 0 -0.504493 -1.441200 -0.180424 3 6 0 0.059501 -1.527750 1.214414 4 1 0 0.949516 -0.240631 2.699968 5 1 0 0.128205 -2.492251 1.695273 6 1 0 -0.815880 -2.410313 -0.618522 7 8 0 0.542205 -0.993133 -1.073206 8 16 0 1.296386 0.481869 -0.693722 9 8 0 2.682073 0.300188 -0.288620 10 6 0 0.308634 0.843439 0.866129 11 1 0 0.665653 1.774833 1.341033 12 6 0 -1.583602 -0.356396 -0.216027 13 6 0 -2.806283 -0.580821 -0.697380 14 1 0 -3.581810 0.172307 -0.735236 15 1 0 -3.125554 -1.536179 -1.091047 16 6 0 -1.092287 0.938574 0.320384 17 6 0 -1.776067 2.086083 0.299506 18 1 0 -1.395310 3.016729 0.693490 19 1 0 -2.773604 2.178382 -0.105962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.405614 0.000000 3 C 1.343036 1.507034 0.000000 4 H 1.083996 3.442698 2.157701 0.000000 5 H 2.160105 2.241262 1.079911 2.598799 0.000000 6 H 3.375752 1.108184 2.214692 4.340106 2.500331 7 O 2.875390 1.446858 2.398337 3.868980 3.175409 8 S 2.694317 2.684181 3.034705 3.487041 3.989652 9 O 3.061445 3.632951 3.532471 3.496555 4.272678 10 C 1.492586 2.641216 2.409545 2.224613 3.441927 11 H 2.179251 3.745255 3.360134 2.447320 4.315361 12 C 2.836114 1.530537 2.473463 3.864340 3.338447 13 C 4.090906 2.511122 3.572722 5.075798 4.241411 14 H 4.780505 3.518679 4.466595 5.701233 5.174114 15 H 4.725947 2.776368 3.931894 5.714581 4.389146 16 C 2.479200 2.501926 2.865075 3.349911 3.892362 17 C 3.622268 3.780073 4.155255 4.313307 5.151267 18 H 3.999625 4.629299 4.800013 4.487154 5.802889 19 H 4.516578 4.272678 4.848225 5.252284 5.786169 6 7 8 9 10 6 H 0.000000 7 O 2.014828 0.000000 8 S 3.582183 1.699538 0.000000 9 O 4.437490 2.620551 1.455075 0.000000 10 C 3.749083 2.681152 1.881362 2.694769 0.000000 11 H 4.852859 3.674973 2.491949 2.982666 1.104758 12 C 2.229344 2.378917 3.037303 4.316521 2.488217 13 C 2.704619 3.394645 4.238067 5.573626 3.765074 14 H 3.786017 4.298834 4.888185 6.281086 4.260322 15 H 2.514356 3.707786 4.876878 6.143669 4.613759 16 C 3.488981 2.888798 2.634910 3.876108 1.506475 17 C 4.688530 4.091490 3.605547 4.838421 2.492228 18 H 5.613368 4.791052 3.949063 4.996917 2.767023 19 H 5.015129 4.689207 4.448420 5.772814 3.496745 11 12 13 14 15 11 H 0.000000 12 C 3.467812 0.000000 13 C 4.664608 1.333047 0.000000 14 H 4.991986 2.131183 1.081701 0.000000 15 H 5.590265 2.129592 1.081489 1.803801 0.000000 16 C 2.198046 1.485286 2.506428 2.810556 3.500102 17 C 2.672761 2.503702 3.027788 2.827355 4.107985 18 H 2.491824 3.498664 4.107034 3.861707 5.187224 19 H 3.753017 2.802377 2.822063 2.252447 3.859045 16 17 18 19 16 C 0.000000 17 C 1.335952 0.000000 18 H 2.133017 1.079955 0.000000 19 H 2.132070 1.080743 1.800457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6353091 0.9856039 0.8707160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0668811731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000561 0.000011 0.000449 Rot= 1.000000 0.000020 -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) = -0.338491742942E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-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=1.06D-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=5.99D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.20D-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 -0.000055467 0.000301864 -0.000170793 2 6 0.000078907 0.000151051 -0.000182432 3 6 0.000074836 0.000259047 -0.000154185 4 1 -0.000016898 0.000032513 -0.000017969 5 1 0.000008285 0.000024324 -0.000009553 6 1 0.000015575 0.000010611 -0.000011964 7 8 -0.000030954 0.000327241 -0.000338895 8 16 0.000917921 -0.000043652 0.000021058 9 8 -0.000047849 -0.000923360 0.000521129 10 6 -0.000039308 0.000240090 -0.000300204 11 1 -0.000010576 0.000022906 -0.000035198 12 6 -0.000152438 -0.000003399 -0.000098475 13 6 -0.000078767 -0.000227118 0.000398434 14 1 -0.000002850 -0.000045841 0.000052187 15 1 -0.000000515 -0.000018469 0.000049512 16 6 -0.000205299 0.000184281 -0.000135411 17 6 -0.000390611 -0.000229398 0.000319177 18 1 -0.000048852 -0.000021928 0.000030113 19 1 -0.000015138 -0.000040763 0.000063469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923360 RMS 0.000240572 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032421530 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 = 0.30250 NET REACTION COORDINATE UP TO THIS POINT = 5.74948 # 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 0.477908 -0.352387 1.725835 2 6 0 -0.502144 -1.437155 -0.185474 3 6 0 0.062713 -1.520634 1.209477 4 1 0 0.946798 -0.229399 2.695317 5 1 0 0.133137 -2.484433 1.691517 6 1 0 -0.811071 -2.407513 -0.622513 7 8 0 0.540295 -0.985536 -1.081131 8 16 0 1.304709 0.481499 -0.694012 9 8 0 2.683940 0.279996 -0.274931 10 6 0 0.307426 0.850230 0.857665 11 1 0 0.662381 1.783604 1.330214 12 6 0 -1.585286 -0.356423 -0.217115 13 6 0 -2.811146 -0.587875 -0.686858 14 1 0 -3.590809 0.161181 -0.719106 15 1 0 -3.128977 -1.545521 -1.076092 16 6 0 -1.095904 0.940306 0.316853 17 6 0 -1.788378 2.082708 0.307599 18 1 0 -1.411408 3.014267 0.702943 19 1 0 -2.789761 2.169477 -0.089570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.406309 0.000000 3 C 1.343061 1.507289 0.000000 4 H 1.083918 3.443408 2.157918 0.000000 5 H 2.160015 2.241309 1.079921 2.599007 0.000000 6 H 3.376351 1.108167 2.215004 4.340769 2.500436 7 O 2.878164 1.446665 2.400271 3.872795 3.178057 8 S 2.689726 2.684132 3.028922 3.481527 3.982472 9 O 3.044593 3.620461 3.509497 3.478436 4.244476 10 C 1.493007 2.641150 2.409285 2.225164 3.441752 11 H 2.180138 3.745226 3.360382 2.448791 4.315875 12 C 2.834051 1.530418 2.471125 3.861327 3.335308 13 C 4.085881 2.510807 3.567239 5.068506 4.233486 14 H 4.774510 3.518422 4.460511 5.692162 5.165089 15 H 4.720592 2.775824 3.925728 5.706807 4.379795 16 C 2.476524 2.501440 2.862761 3.346331 3.889611 17 C 3.616232 3.779808 4.150180 4.304442 5.144533 18 H 3.993768 4.629385 4.795304 4.477952 5.796430 19 H 4.509230 4.272023 4.841596 5.241380 5.777065 6 7 8 9 10 6 H 0.000000 7 O 2.014581 0.000000 8 S 3.581624 1.698936 0.000000 9 O 4.422512 2.616628 1.455510 0.000000 10 C 3.748980 2.680148 1.881021 2.693652 0.000000 11 H 4.852800 3.673911 2.491095 2.987311 1.104755 12 C 2.229513 2.379160 3.046575 4.316788 2.488679 13 C 2.704722 3.397902 4.252514 5.578427 3.765526 14 H 3.786088 4.302562 4.906051 6.291572 4.261130 15 H 2.514251 3.711761 4.890028 6.145273 4.613882 16 C 3.488758 2.887970 2.644863 3.882453 1.506628 17 C 4.688530 4.094558 3.624125 4.857030 2.492784 18 H 5.613639 4.794839 3.967832 5.020393 2.767921 19 H 5.014786 4.693247 4.469821 5.793608 3.497175 11 12 13 14 15 11 H 0.000000 12 C 3.467845 0.000000 13 C 4.664534 1.333027 0.000000 14 H 4.992153 2.131204 1.081665 0.000000 15 H 5.589971 2.129502 1.081483 1.803762 0.000000 16 C 2.197639 1.485302 2.506956 2.811547 3.500431 17 C 2.672344 2.503184 3.027707 2.827569 4.108022 18 H 2.491706 3.498327 4.106853 3.861621 5.187164 19 H 3.752594 2.801285 2.821383 2.251943 3.858691 16 17 18 19 16 C 0.000000 17 C 1.335922 0.000000 18 H 2.133055 1.079911 0.000000 19 H 2.131945 1.080758 1.800445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6432314 0.9832264 0.8687243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0882625503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000019 0.000328 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) = -0.339662458069E-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=1.27D-02 Max=8.23D-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=6.10D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.23D-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=6.39D-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=3.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-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 0.000005026 0.000191867 -0.000132542 2 6 0.000044722 0.000104210 -0.000120495 3 6 0.000099861 0.000167966 -0.000121647 4 1 -0.000003177 0.000020520 -0.000013287 5 1 0.000013815 0.000015698 -0.000009456 6 1 0.000010776 0.000008341 -0.000007728 7 8 -0.000076313 0.000270854 -0.000258717 8 16 0.000661758 -0.000069242 0.000045164 9 8 -0.000137454 -0.000602779 0.000416584 10 6 -0.000029021 0.000161496 -0.000203447 11 1 -0.000008556 0.000013813 -0.000025032 12 6 -0.000124776 -0.000017652 -0.000041123 13 6 -0.000046897 -0.000148345 0.000280336 14 1 0.000000918 -0.000030978 0.000035404 15 1 0.000000280 -0.000010670 0.000034226 16 6 -0.000146374 0.000121115 -0.000084411 17 6 -0.000235047 -0.000154843 0.000155140 18 1 -0.000029958 -0.000012836 0.000012275 19 1 0.000000415 -0.000028536 0.000038755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661758 RMS 0.000168893 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 11 Maximum DWI gradient std dev = 0.039417684 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 = 0.30287 NET REACTION COORDINATE UP TO THIS POINT = 6.05235 # 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 0.478681 -0.344534 1.720160 2 6 0 -0.499951 -1.433243 -0.190515 3 6 0 0.067606 -1.514240 1.203719 4 1 0 0.946655 -0.219402 2.689740 5 1 0 0.141310 -2.477665 1.686057 6 1 0 -0.806342 -2.404712 -0.626772 7 8 0 0.536973 -0.976636 -1.090005 8 16 0 1.312694 0.481178 -0.693930 9 8 0 2.684601 0.260216 -0.259331 10 6 0 0.305982 0.856674 0.849819 11 1 0 0.658696 1.791927 1.320285 12 6 0 -1.587395 -0.356897 -0.217107 13 6 0 -2.816337 -0.595077 -0.675289 14 1 0 -3.599908 0.150081 -0.701822 15 1 0 -3.132909 -1.554900 -1.060136 16 6 0 -1.099446 0.941777 0.313460 17 6 0 -1.799031 2.079854 0.312489 18 1 0 -1.425176 3.012690 0.707666 19 1 0 -2.803573 2.161425 -0.077753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407007 0.000000 3 C 1.343096 1.507504 0.000000 4 H 1.083856 3.444118 2.158146 0.000000 5 H 2.159914 2.241329 1.079940 2.599176 0.000000 6 H 3.376937 1.108128 2.215270 4.341409 2.500509 7 O 2.880968 1.446646 2.402185 3.876560 3.180591 8 S 2.684252 2.684048 3.022087 3.474770 3.973819 9 O 3.024928 3.607480 3.483945 3.456518 4.212940 10 C 1.493392 2.641125 2.409005 2.225693 3.441544 11 H 2.181002 3.745223 3.360613 2.450259 4.316352 12 C 2.832283 1.530281 2.469254 3.858766 3.332883 13 C 4.081433 2.510612 3.562676 5.062081 4.227029 14 H 4.769227 3.518250 4.455526 5.684228 5.157880 15 H 4.715783 2.775519 3.920457 5.699821 4.371908 16 C 2.474649 2.500821 2.861222 3.343885 3.887941 17 C 3.612086 3.779216 4.146823 4.298452 5.140291 18 H 3.990084 4.629157 4.792449 4.472205 5.792679 19 H 4.503944 4.270951 4.836978 5.233694 5.771006 6 7 8 9 10 6 H 0.000000 7 O 2.014567 0.000000 8 S 3.580947 1.698187 0.000000 9 O 4.407214 2.613834 1.455964 0.000000 10 C 3.748896 2.679048 1.880858 2.691432 0.000000 11 H 4.852746 3.672772 2.490550 2.990923 1.104737 12 C 2.229667 2.378859 3.056182 4.316545 2.489169 13 C 2.705035 3.400334 4.267033 5.582551 3.765955 14 H 3.786372 4.305109 4.923753 6.301030 4.261788 15 H 2.514537 3.715281 4.903376 6.146491 4.614064 16 C 3.488400 2.885809 2.654318 3.887368 1.506702 17 C 4.688174 4.094635 3.640258 4.872475 2.493185 18 H 5.613549 4.795453 3.983586 5.039987 2.768668 19 H 5.013976 4.693754 4.488491 5.810991 3.497441 11 12 13 14 15 11 H 0.000000 12 C 3.467844 0.000000 13 C 4.664328 1.333027 0.000000 14 H 4.992022 2.131240 1.081640 0.000000 15 H 5.589626 2.129441 1.081473 1.803728 0.000000 16 C 2.197160 1.485312 2.507441 2.812453 3.500733 17 C 2.671886 2.502602 3.027520 2.827722 4.107891 18 H 2.491603 3.497948 4.106565 3.861431 5.186941 19 H 3.752112 2.800081 2.820552 2.251470 3.858057 16 17 18 19 16 C 0.000000 17 C 1.335904 0.000000 18 H 2.133115 1.079868 0.000000 19 H 2.131815 1.080763 1.800420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6512609 0.9812999 0.8669532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1270061340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000345 0.000006 0.000231 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) = -0.340406942167E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=6.19D-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=2.24D-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=2.12D-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 0.000010074 0.000088324 -0.000078251 2 6 0.000023689 0.000065393 -0.000079790 3 6 0.000072708 0.000085988 -0.000082594 4 1 0.000000014 0.000009362 -0.000007807 5 1 0.000010624 0.000009370 -0.000008623 6 1 0.000007226 0.000006801 -0.000005941 7 8 -0.000055915 0.000189055 -0.000152966 8 16 0.000433919 -0.000049870 0.000077841 9 8 -0.000187827 -0.000321723 0.000231919 10 6 -0.000015399 0.000083828 -0.000107096 11 1 -0.000005877 0.000005606 -0.000013647 12 6 -0.000104298 -0.000025837 -0.000020256 13 6 -0.000003872 -0.000083966 0.000200207 14 1 0.000007606 -0.000021847 0.000024809 15 1 0.000002371 -0.000003742 0.000024025 16 6 -0.000083495 0.000062813 -0.000050389 17 6 -0.000105390 -0.000078258 0.000031622 18 1 -0.000014548 -0.000005855 0.000000100 19 1 0.000008389 -0.000015442 0.000016835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433919 RMS 0.000103392 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 = 0.057997390 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 = 0.30276 NET REACTION COORDINATE UP TO THIS POINT = 6.35511 # 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 0.479354 -0.339224 1.714685 2 6 0 -0.497737 -1.429549 -0.196599 3 6 0 0.072987 -1.509888 1.196583 4 1 0 0.946540 -0.213169 2.684474 5 1 0 0.150665 -2.473588 1.677778 6 1 0 -0.801346 -2.401528 -0.633536 7 8 0 0.533197 -0.966104 -1.099526 8 16 0 1.320051 0.481887 -0.692676 9 8 0 2.684443 0.242076 -0.243396 10 6 0 0.304154 0.861730 0.843937 11 1 0 0.654235 1.798222 1.313815 12 6 0 -1.589871 -0.357990 -0.215868 13 6 0 -2.822812 -0.603226 -0.659421 14 1 0 -3.610465 0.137837 -0.678256 15 1 0 -3.138818 -1.565320 -1.038998 16 6 0 -1.102310 0.942924 0.309598 17 6 0 -1.805977 2.078460 0.310631 18 1 0 -1.434091 3.013014 0.703494 19 1 0 -2.812197 2.155989 -0.076076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407597 0.000000 3 C 1.343138 1.507693 0.000000 4 H 1.083810 3.444721 2.158332 0.000000 5 H 2.159840 2.241369 1.079954 2.599298 0.000000 6 H 3.377489 1.108077 2.215584 4.342028 2.500738 7 O 2.883689 1.446680 2.404082 3.880261 3.183121 8 S 2.678877 2.684034 3.015234 3.468106 3.965016 9 O 3.005730 3.594829 3.458702 3.435110 4.181600 10 C 1.493716 2.641157 2.408811 2.226128 3.441395 11 H 2.181732 3.745250 3.360831 2.451498 4.316760 12 C 2.830031 1.530152 2.467181 3.855689 3.330333 13 C 4.075583 2.510575 3.557026 5.053889 4.219279 14 H 4.762391 3.518205 4.449476 5.674280 5.149421 15 H 4.709273 2.775496 3.913641 5.690581 4.361940 16 C 2.473830 2.500075 2.860831 3.342809 3.887727 17 C 3.610997 3.778214 4.146282 4.296864 5.139911 18 H 3.990147 4.628530 4.792814 4.472129 5.793400 19 H 4.501912 4.269348 4.835556 5.230836 5.769535 6 7 8 9 10 6 H 0.000000 7 O 2.014595 0.000000 8 S 3.580210 1.697453 0.000000 9 O 4.392218 2.611613 1.456341 0.000000 10 C 3.748855 2.677777 1.880826 2.689246 0.000000 11 H 4.852710 3.671562 2.490392 2.994702 1.104699 12 C 2.229858 2.378670 3.066005 4.316318 2.489626 13 C 2.705713 3.404140 4.282743 5.587260 3.766179 14 H 3.787021 4.308839 4.942527 6.310772 4.262081 15 H 2.515436 3.721077 4.918588 6.148987 4.614117 16 C 3.487900 2.881823 2.661755 3.890564 1.506735 17 C 4.687327 4.090189 3.650715 4.882942 2.493491 18 H 5.612957 4.791084 3.992642 5.053417 2.769339 19 H 5.012509 4.688984 4.500920 5.822724 3.497595 11 12 13 14 15 11 H 0.000000 12 C 3.467736 0.000000 13 C 4.663740 1.333051 0.000000 14 H 4.991282 2.131302 1.081632 0.000000 15 H 5.588954 2.129419 1.081464 1.803699 0.000000 16 C 2.196688 1.485332 2.507929 2.813337 3.501053 17 C 2.671620 2.502038 3.027606 2.828444 4.107932 18 H 2.491850 3.497594 4.106492 3.861668 5.186860 19 H 3.751792 2.798877 2.820226 2.252286 3.857725 16 17 18 19 16 C 0.000000 17 C 1.335885 0.000000 18 H 2.133191 1.079829 0.000000 19 H 2.131662 1.080755 1.800388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6590318 0.9799705 0.8653330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1762925084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000267 -0.000063 0.000134 Rot= 1.000000 0.000090 -0.000152 -0.000140 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) = -0.340768062068E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=6.26D-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=2.68D-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 -0.000004959 0.000000878 -0.000026467 2 6 -0.000000089 0.000034180 -0.000049172 3 6 0.000024641 0.000021575 -0.000038457 4 1 -0.000000620 0.000000270 -0.000002355 5 1 0.000003696 0.000004903 -0.000006292 6 1 0.000003097 0.000006113 -0.000004362 7 8 -0.000013996 0.000095023 -0.000042261 8 16 0.000228433 -0.000028612 0.000088334 9 8 -0.000181655 -0.000075258 0.000044215 10 6 0.000000931 0.000015240 -0.000027347 11 1 -0.000002374 -0.000000459 -0.000003251 12 6 -0.000123170 -0.000035982 -0.000031163 13 6 0.000071059 -0.000016688 0.000141188 14 1 0.000022783 -0.000018153 0.000017362 15 1 0.000007861 0.000004996 0.000017073 16 6 -0.000026142 0.000003339 -0.000027822 17 6 -0.000012651 -0.000006984 -0.000042041 18 1 -0.000003139 -0.000001578 -0.000006611 19 1 0.000006295 -0.000002806 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228433 RMS 0.000054325 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 = 0.000000042 at pt 47 Maximum DWI gradient std dev = 0.132056785 at pt 299 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 = 0.29849 NET REACTION COORDINATE UP TO THIS POINT = 6.65360 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000673 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 0.520174 -0.368140 1.748105 2 6 0 -0.749641 -1.560348 0.090246 3 6 0 0.066305 -1.598508 1.202248 4 1 0 1.263945 -0.387071 2.547594 5 1 0 0.476490 -2.534125 1.570697 6 1 0 -0.950513 -2.455623 -0.500226 7 8 0 0.614024 -0.827166 -1.164230 8 16 0 1.350413 0.372637 -0.776804 9 8 0 2.708136 0.490570 -0.349822 10 6 0 0.143169 0.825465 1.165543 11 1 0 0.565267 1.767875 1.520063 12 6 0 -1.612623 -0.375421 -0.159598 13 6 0 -2.782825 -0.510767 -0.798925 14 1 0 -3.466307 0.308061 -0.974481 15 1 0 -3.141371 -1.452223 -1.190453 16 6 0 -1.104327 0.915547 0.378238 17 6 0 -1.727993 2.088779 0.192753 18 1 0 -1.367668 3.023675 0.594117 19 1 0 -2.647375 2.196338 -0.362545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404639 0.000000 3 C 1.420479 1.379773 0.000000 4 H 1.092125 3.386690 2.170685 0.000000 5 H 2.173677 2.154849 1.085994 2.486815 0.000000 6 H 3.402278 1.091111 2.160320 4.297899 2.516192 7 O 2.949781 1.992699 2.548566 3.793906 3.226833 8 S 2.759204 2.983025 3.074247 3.411195 3.837156 9 O 3.150533 4.044274 3.708429 3.354245 4.221068 10 C 1.380654 2.765046 2.425470 2.153242 3.400308 11 H 2.148627 3.853625 3.417968 2.487522 4.303213 12 C 2.861504 1.487014 2.483821 3.950148 3.466744 13 C 4.173428 2.454808 3.647659 5.252698 4.509126 14 H 4.874602 3.464805 4.566454 5.938308 5.486492 15 H 4.818431 2.715190 4.004449 5.874892 4.677968 16 C 2.482618 2.517698 2.893069 3.465781 3.977585 17 C 3.675572 3.779393 4.223112 4.541674 5.303745 18 H 4.049697 4.652860 4.877569 4.730185 5.936646 19 H 4.589636 4.233096 4.920721 5.517367 5.989426 6 7 8 9 10 6 H 0.000000 7 O 2.353838 0.000000 8 S 3.656475 1.460101 0.000000 9 O 4.699829 2.604803 1.428157 0.000000 10 C 3.838811 2.894951 2.331352 2.997924 0.000000 11 H 4.921086 3.733904 2.799775 3.117670 1.091781 12 C 2.209447 2.484213 3.117711 4.410792 2.506179 13 C 2.688689 3.431055 4.226648 5.599556 3.769097 14 H 3.767238 4.239557 4.821208 6.208644 4.227969 15 H 2.506608 3.807149 4.865938 6.220760 4.639697 16 C 3.487140 2.892920 2.766699 3.904556 1.477908 17 C 4.662219 3.978591 3.655376 4.746357 2.458359 18 H 5.603062 4.674170 4.036755 4.890789 2.727871 19 H 4.953689 4.518959 4.413593 5.620614 3.464315 11 12 13 14 15 11 H 0.000000 12 C 3.486859 0.000000 13 C 4.666866 1.340310 0.000000 14 H 4.960584 2.137131 1.080948 0.000000 15 H 5.608485 2.135237 1.080828 1.803005 0.000000 16 C 2.194943 1.488030 2.497487 2.788877 3.495236 17 C 2.669040 2.491936 2.975523 2.748659 4.055810 18 H 2.484079 3.490264 4.054074 3.773505 5.134625 19 H 3.748181 2.779540 2.745394 2.147255 3.773786 16 17 18 19 16 C 0.000000 17 C 1.341580 0.000000 18 H 2.135452 1.079332 0.000000 19 H 2.137798 1.079439 1.799261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5530071 0.9382197 0.8570909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4420990625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.008358 0.000054 -0.007848 Rot= 0.999999 -0.000736 0.000761 0.000752 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) = 0.614550782916E-02 A.U. after 18 cycles NFock= 17 Conv=0.69D-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=3.12D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.18D-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=5.43D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.22D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.73D-08 Max=2.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115403 -0.000021440 0.000308276 2 6 -0.002894130 -0.001131009 0.002334087 3 6 -0.000072197 -0.000277613 0.000344587 4 1 0.000056878 -0.000024627 -0.000130098 5 1 0.000098834 0.000076333 -0.000085467 6 1 -0.000307288 -0.000136824 0.000246003 7 8 0.002327672 0.000915451 -0.003251762 8 16 0.002400850 -0.000124601 -0.002225714 9 8 0.000292047 0.000505638 -0.000133809 10 6 -0.001664996 0.000511721 0.002262794 11 1 -0.000125049 0.000029037 0.000157604 12 6 -0.000337934 -0.000327983 0.000430871 13 6 0.000078525 0.000224135 -0.000191255 14 1 0.000075283 0.000032142 -0.000119133 15 1 -0.000030123 0.000016862 0.000032549 16 6 -0.000168900 -0.000156722 0.000262311 17 6 0.000118257 -0.000102511 -0.000175897 18 1 -0.000008297 -0.000008170 0.000008800 19 1 0.000045164 0.000000182 -0.000074749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251762 RMS 0.000959322 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 = 0.000016923 at pt 11 Maximum DWI gradient std dev = 0.079624318 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520236 -0.368534 1.748286 2 6 0 -0.749646 -1.560134 0.089998 3 6 0 0.066558 -1.598412 1.202630 4 1 0 1.263571 -0.386932 2.548002 5 1 0 0.475887 -2.534243 1.571015 6 1 0 -0.952034 -2.456229 -0.498804 7 8 0 0.613776 -0.827752 -1.164700 8 16 0 1.350655 0.372886 -0.776892 9 8 0 2.708339 0.490708 -0.349750 10 6 0 0.143045 0.825581 1.165492 11 1 0 0.564414 1.767841 1.521128 12 6 0 -1.612918 -0.375489 -0.159326 13 6 0 -2.782872 -0.510674 -0.799032 14 1 0 -3.466025 0.308297 -0.975099 15 1 0 -3.141576 -1.452131 -1.190408 16 6 0 -1.104509 0.915479 0.378488 17 6 0 -1.727981 2.088750 0.192659 18 1 0 -1.367692 3.023637 0.594084 19 1 0 -2.647133 2.196383 -0.362985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404668 0.000000 3 C 1.419916 1.380436 0.000000 4 H 1.091986 3.386921 2.170381 0.000000 5 H 2.173404 2.155048 1.085835 2.487145 0.000000 6 H 3.402273 1.091162 2.160615 4.298131 2.515790 7 O 2.950443 1.992378 2.549041 3.794827 3.227268 8 S 2.759678 2.983174 3.074642 3.411720 3.837875 9 O 3.150848 4.044378 3.708545 3.354783 4.221789 10 C 1.381243 2.764999 2.425484 2.153393 3.400536 11 H 2.148873 3.853610 3.417742 2.487236 4.303284 12 C 2.861709 1.486871 2.484171 3.950184 3.466613 13 C 4.173674 2.454740 3.648161 5.252776 4.509043 14 H 4.874956 3.464705 4.566967 5.938406 5.486475 15 H 4.818606 2.715222 4.005016 5.875005 4.677870 16 C 2.482908 2.517502 2.893140 3.465671 3.977481 17 C 3.675962 3.779157 4.223218 4.541589 5.303674 18 H 4.050096 4.652638 4.877575 4.730045 5.936599 19 H 4.590043 4.232856 4.920949 5.517334 5.989360 6 7 8 9 10 6 H 0.000000 7 O 2.355232 0.000000 8 S 3.658360 1.461135 0.000000 9 O 4.701594 2.605700 1.428159 0.000000 10 C 3.839187 2.895668 2.331546 2.998137 0.000000 11 H 4.921637 3.735400 2.800888 3.118921 1.091734 12 C 2.209410 2.484650 3.118368 4.411329 2.506216 13 C 2.688361 3.430957 4.226962 5.599823 3.769075 14 H 3.766910 4.239261 4.821189 6.208632 4.227896 15 H 2.506117 3.806991 4.866396 6.221160 4.639717 16 C 3.487307 2.893577 2.767154 3.904942 1.477785 17 C 4.662301 3.978974 3.655437 4.746460 2.458198 18 H 5.603223 4.674691 4.036764 4.890867 2.727688 19 H 4.953646 4.519034 4.413476 5.620550 3.464165 11 12 13 14 15 11 H 0.000000 12 C 3.486914 0.000000 13 C 4.666808 1.340258 0.000000 14 H 4.960429 2.137067 1.080931 0.000000 15 H 5.608476 2.135201 1.080826 1.802978 0.000000 16 C 2.194870 1.488060 2.497472 2.788839 3.495233 17 C 2.668874 2.491908 2.975441 2.748540 4.055732 18 H 2.483841 3.490246 4.053993 3.773381 5.134547 19 H 3.748008 2.779497 2.745309 2.147123 3.773693 16 17 18 19 16 C 0.000000 17 C 1.341571 0.000000 18 H 2.135433 1.079335 0.000000 19 H 2.137799 1.079429 1.799250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5527048 0.9380473 0.8569896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4230454041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000032 -0.000004 0.000024 Rot= 1.000000 0.000006 0.000005 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) = 0.614287280223E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035214 0.000521958 0.000153953 2 6 -0.002594821 -0.001206588 0.002696634 3 6 -0.000423017 -0.000372576 -0.000153614 4 1 0.000106757 -0.000029244 -0.000085366 5 1 0.000135805 0.000018155 -0.000064510 6 1 -0.000213191 -0.000072328 0.000189732 7 8 0.002529026 0.001388959 -0.002883000 8 16 0.001922061 -0.000614575 -0.002282594 9 8 0.000289372 0.000465438 -0.000128882 10 6 -0.001499523 0.000099191 0.002367944 11 1 -0.000093089 0.000025051 0.000115076 12 6 -0.000204597 -0.000232605 0.000392864 13 6 0.000013066 0.000202611 -0.000211873 14 1 0.000055697 0.000040420 -0.000104114 15 1 -0.000028183 0.000013165 0.000018447 16 6 -0.000151459 -0.000167378 0.000221876 17 6 0.000089286 -0.000072426 -0.000177715 18 1 -0.000006039 -0.000007257 0.000001501 19 1 0.000037635 0.000000031 -0.000066362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883000 RMS 0.000944579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001014 Magnitude of corrector gradient = 0.0071366414 Magnitude of analytic gradient = 0.0071314147 Magnitude of difference = 0.0000627814 Angle between gradients (degrees)= 0.5025 Pt 23 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013467 at pt 20 Maximum DWI gradient std dev = 0.182853767 at pt 1 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.30319 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520496 -0.364891 1.749451 2 6 0 -0.767956 -1.568588 0.109069 3 6 0 0.063595 -1.601038 1.201601 4 1 0 1.272601 -0.389397 2.540842 5 1 0 0.487345 -2.532729 1.565544 6 1 0 -0.969947 -2.462315 -0.482888 7 8 0 0.627150 -0.820378 -1.180055 8 16 0 1.355837 0.371211 -0.783053 9 8 0 2.709886 0.493265 -0.350405 10 6 0 0.132353 0.826234 1.182317 11 1 0 0.556516 1.769926 1.530865 12 6 0 -1.614469 -0.377158 -0.156405 13 6 0 -2.782772 -0.509179 -0.800597 14 1 0 -3.461263 0.311812 -0.983989 15 1 0 -3.143920 -1.450911 -1.189051 16 6 0 -1.105685 0.914255 0.380214 17 6 0 -1.727333 2.088224 0.191325 18 1 0 -1.368141 3.023044 0.594017 19 1 0 -2.643891 2.196361 -0.368755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408287 0.000000 3 C 1.427220 1.373374 0.000000 4 H 1.092045 3.386427 2.173324 0.000000 5 H 2.175877 2.150969 1.086308 2.482278 0.000000 6 H 3.406456 1.090854 2.155808 4.297552 2.514902 7 O 2.966623 2.041563 2.568912 3.800977 3.238828 8 S 2.766445 3.011511 3.081965 3.410825 3.834456 9 O 3.152659 4.069120 3.714524 3.347266 4.215115 10 C 1.375164 2.774453 2.428323 2.150237 3.399340 11 H 2.146281 3.862823 3.422687 2.489077 4.303350 12 C 2.861907 1.485451 2.481524 3.951008 3.468316 13 C 4.175541 2.451391 3.647294 5.256007 4.515201 14 H 4.876887 3.461875 4.567322 5.943534 5.493909 15 H 4.821014 2.710012 4.003237 5.877463 4.684465 16 C 2.481026 2.520335 2.892852 3.467573 3.977995 17 C 3.673998 3.781460 4.223593 4.545155 5.305325 18 H 4.047232 4.656016 4.878644 4.733752 5.937450 19 H 4.589134 4.233472 4.921051 5.521848 5.992532 6 7 8 9 10 6 H 0.000000 7 O 2.394310 0.000000 8 S 3.678076 1.452061 0.000000 9 O 4.721671 2.598416 1.426720 0.000000 10 C 3.847405 2.921807 2.359372 3.017248 0.000000 11 H 4.929214 3.750167 2.819491 3.131461 1.091767 12 C 2.206781 2.503829 3.126573 4.415350 2.508329 13 C 2.683657 3.445054 4.231250 5.601505 3.770043 14 H 3.762119 4.246813 4.821655 6.206242 4.227480 15 H 2.499553 3.823431 4.871630 6.224965 4.641416 16 C 3.487778 2.906219 2.776180 3.907636 1.477786 17 C 4.662146 3.985503 3.661076 4.746185 2.456239 18 H 5.604235 4.679788 4.043340 4.891015 2.724620 19 H 4.951604 4.523122 4.415952 5.618167 3.462744 11 12 13 14 15 11 H 0.000000 12 C 3.488556 0.000000 13 C 4.666998 1.340651 0.000000 14 H 4.959147 2.137808 1.080745 0.000000 15 H 5.609364 2.135070 1.080826 1.802762 0.000000 16 C 2.195240 1.488142 2.496618 2.787963 3.494425 17 C 2.666767 2.492340 2.973947 2.746547 4.054335 18 H 2.480382 3.490728 4.052497 3.771212 5.133128 19 H 3.746065 2.779892 2.743305 2.144326 3.771672 16 17 18 19 16 C 0.000000 17 C 1.341763 0.000000 18 H 2.135787 1.079383 0.000000 19 H 2.137950 1.079566 1.799409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5457319 0.9334090 0.8547662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0425165563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000013 -0.000009 Rot= 1.000000 0.000026 -0.000012 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) = 0.537421332467E-02 A.U. after 15 cycles NFock= 14 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=1.41D-02 Max=1.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.50D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.36D-05 Max=3.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.70D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.84D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.00D-07 Max=9.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.17D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=4.08D-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 0.000084704 0.000318539 0.000354683 2 6 -0.004304392 -0.001786814 0.004068060 3 6 -0.000386812 -0.000429290 0.000210316 4 1 0.000130258 -0.000039087 -0.000160924 5 1 0.000176208 0.000070841 -0.000117268 6 1 -0.000448086 -0.000182679 0.000379130 7 8 0.003865418 0.001796230 -0.005060478 8 16 0.003639521 -0.000603329 -0.003815540 9 8 0.000538455 0.000868760 -0.000174369 10 6 -0.002593057 0.000391184 0.003742041 11 1 -0.000199469 0.000042272 0.000246305 12 6 -0.000547759 -0.000467542 0.000801499 13 6 0.000063550 0.000390182 -0.000381777 14 1 0.000121028 0.000059700 -0.000192318 15 1 -0.000051942 0.000031200 0.000034239 16 6 -0.000327441 -0.000291297 0.000533786 17 6 0.000170749 -0.000154044 -0.000343962 18 1 -0.000011163 -0.000014769 0.000001205 19 1 0.000080230 -0.000000056 -0.000124629 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060478 RMS 0.001542099 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 = 0.000004683 at pt 27 Maximum DWI gradient std dev = 0.027049138 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 = 0.30326 NET REACTION COORDINATE UP TO THIS POINT = 0.60645 # 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 0.520815 -0.362251 1.750899 2 6 0 -0.785880 -1.576315 0.127452 3 6 0 0.061166 -1.603280 1.201492 4 1 0 1.280674 -0.391489 2.534604 5 1 0 0.497119 -2.531470 1.560878 6 1 0 -0.991362 -2.469773 -0.463449 7 8 0 0.639821 -0.814202 -1.196343 8 16 0 1.361605 0.369980 -0.789483 9 8 0 2.711898 0.496226 -0.350861 10 6 0 0.121393 0.826922 1.198857 11 1 0 0.546360 1.771740 1.543310 12 6 0 -1.616815 -0.378988 -0.152638 13 6 0 -2.782731 -0.507449 -0.802472 14 1 0 -3.455699 0.315915 -0.994310 15 1 0 -3.146684 -1.449355 -1.187873 16 6 0 -1.107394 0.912837 0.382753 17 6 0 -1.726636 2.087608 0.189697 18 1 0 -1.368587 3.022366 0.593674 19 1 0 -2.639967 2.196409 -0.375699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.411843 0.000000 3 C 1.432926 1.368129 0.000000 4 H 1.091986 3.386567 2.175506 0.000000 5 H 2.177655 2.147817 1.086623 2.478229 0.000000 6 H 3.410523 1.090712 2.151896 4.297643 2.513421 7 O 2.984067 2.089468 2.589807 3.809113 3.251406 8 S 2.774280 3.039824 3.090126 3.411149 3.832746 9 O 3.155189 4.093734 3.720766 3.341010 4.210336 10 C 1.370555 2.783272 2.430949 2.147714 3.398680 11 H 2.144216 3.871562 3.426808 2.490269 4.303528 12 C 2.862376 1.484081 2.479552 3.951818 3.469587 13 C 4.177822 2.448396 3.647528 5.259351 4.521006 14 H 4.879421 3.459309 4.568719 5.948688 5.501033 15 H 4.823767 2.705475 4.002882 5.880256 4.690833 16 C 2.479666 2.522782 2.892527 3.469092 3.978152 17 C 3.672900 3.783282 4.224052 4.548452 5.306704 18 H 4.045324 4.658839 4.879573 4.737108 5.938134 19 H 4.589085 4.233703 4.921512 5.526165 5.995371 6 7 8 9 10 6 H 0.000000 7 O 2.436967 0.000000 8 S 3.702290 1.445266 0.000000 9 O 4.745941 2.593369 1.425348 0.000000 10 C 3.856123 2.949414 2.387555 3.036725 0.000000 11 H 4.937824 3.768492 2.841036 3.147122 1.091754 12 C 2.204354 2.524112 3.136481 4.420752 2.510403 13 C 2.678554 3.458770 4.236221 5.603772 3.770915 14 H 3.756970 4.253383 4.821960 6.203692 4.226902 15 H 2.492279 3.839416 4.877844 6.229675 4.643086 16 C 3.488778 2.920440 2.786537 3.911361 1.477608 17 C 4.662289 3.992709 3.666916 4.746080 2.454169 18 H 5.605658 4.685843 4.049966 4.891205 2.721445 19 H 4.949631 4.527057 4.418104 5.615487 3.461189 11 12 13 14 15 11 H 0.000000 12 C 3.490157 0.000000 13 C 4.666931 1.340949 0.000000 14 H 4.957361 2.138410 1.080564 0.000000 15 H 5.610115 2.134923 1.080825 1.802535 0.000000 16 C 2.195339 1.488276 2.495741 2.786962 3.493640 17 C 2.664311 2.492659 2.972214 2.744162 4.052695 18 H 2.476468 3.491104 4.050756 3.768635 5.131455 19 H 3.743744 2.780155 2.741052 2.141111 3.769348 16 17 18 19 16 C 0.000000 17 C 1.341945 0.000000 18 H 2.136076 1.079431 0.000000 19 H 2.138126 1.079668 1.799527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5382313 0.9283741 0.8523196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6269964217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000077 -0.000023 0.000046 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) = 0.433533181058E-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=9.86D-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=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.20D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.75D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.32D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.27D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.83D-09 Max=3.90D-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 0.000101165 0.000308385 0.000458980 2 6 -0.004959242 -0.001981219 0.004823177 3 6 -0.000431718 -0.000464804 0.000313976 4 1 0.000151190 -0.000041692 -0.000162080 5 1 0.000187146 0.000064933 -0.000117816 6 1 -0.000565107 -0.000213470 0.000503580 7 8 0.004458739 0.001936536 -0.006229349 8 16 0.004590620 -0.000633574 -0.004782082 9 8 0.000794803 0.001173587 -0.000139507 10 6 -0.003113105 0.000334672 0.004439713 11 1 -0.000273708 0.000042149 0.000333833 12 6 -0.000829171 -0.000563007 0.001164222 13 6 0.000039870 0.000526527 -0.000549808 14 1 0.000156913 0.000085471 -0.000254611 15 1 -0.000069025 0.000045326 0.000028162 16 6 -0.000544161 -0.000402361 0.000851434 17 6 0.000206562 -0.000199393 -0.000498519 18 1 -0.000011363 -0.000018602 -0.000010947 19 1 0.000109592 0.000000535 -0.000172358 ------------------------------------------------------------------- Cartesian Forces: Max 0.006229349 RMS 0.001856394 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 = 0.000003376 at pt 33 Maximum DWI gradient std dev = 0.014931811 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 = 0.30332 NET REACTION COORDINATE UP TO THIS POINT = 0.90977 # 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 0.521182 -0.360305 1.752552 2 6 0 -0.803210 -1.583334 0.145320 3 6 0 0.059112 -1.605244 1.201992 4 1 0 1.288024 -0.393320 2.529179 5 1 0 0.505529 -2.530482 1.556935 6 1 0 -1.014724 -2.477827 -0.441762 7 8 0 0.651905 -0.808782 -1.213151 8 16 0 1.367785 0.368952 -0.796165 9 8 0 2.714261 0.499562 -0.351143 10 6 0 0.110329 0.827400 1.215081 11 1 0 0.534573 1.773201 1.557635 12 6 0 -1.619884 -0.380901 -0.148101 13 6 0 -2.782753 -0.505496 -0.804670 14 1 0 -3.449527 0.320530 -1.005695 15 1 0 -3.149678 -1.447404 -1.187230 16 6 0 -1.109665 0.911240 0.386104 17 6 0 -1.725902 2.086918 0.187753 18 1 0 -1.368926 3.021675 0.592789 19 1 0 -2.635480 2.196462 -0.383676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415162 0.000000 3 C 1.437532 1.364051 0.000000 4 H 1.091918 3.387060 2.177248 0.000000 5 H 2.179032 2.145354 1.086894 2.474877 0.000000 6 H 3.414370 1.090652 2.148593 4.298174 2.511719 7 O 3.002268 2.136056 2.611258 3.818676 3.264820 8 S 2.782896 3.067740 3.098824 3.412526 3.832399 9 O 3.158243 4.117953 3.727232 3.335813 4.207188 10 C 1.366865 2.791161 2.433219 2.145688 3.398297 11 H 2.142433 3.879513 3.430224 2.491064 4.303781 12 C 2.863053 1.482868 2.478063 3.952710 3.470624 13 C 4.180485 2.445978 3.648607 5.262923 4.526649 14 H 4.882417 3.457243 4.570890 5.953932 5.507977 15 H 4.826937 2.701866 4.003702 5.883535 4.697237 16 C 2.478643 2.524834 2.892128 3.470383 3.978083 17 C 3.672449 3.784693 4.224573 4.551659 5.307949 18 H 4.044175 4.661155 4.880451 4.740378 5.938822 19 H 4.589667 4.233663 4.922208 5.530423 5.997992 6 7 8 9 10 6 H 0.000000 7 O 2.481613 0.000000 8 S 3.729088 1.439937 0.000000 9 O 4.772670 2.590006 1.424114 0.000000 10 C 3.864634 2.977701 2.415880 3.056304 0.000000 11 H 4.946629 3.789149 2.864704 3.164906 1.091725 12 C 2.202170 2.545278 3.147766 4.427330 2.512349 13 C 2.673522 3.472135 4.241662 5.606513 3.771728 14 H 3.751945 4.259123 4.822110 6.201030 4.226268 15 H 2.485060 3.854938 4.884624 6.235022 4.644726 16 C 3.490007 2.935851 2.798141 3.916047 1.477369 17 C 4.662505 4.000197 3.672927 4.746067 2.452250 18 H 5.607163 4.692289 4.056565 4.891265 2.718508 19 H 4.947646 4.530609 4.419962 5.612509 3.459743 11 12 13 14 15 11 H 0.000000 12 C 3.491615 0.000000 13 C 4.666647 1.341220 0.000000 14 H 4.955196 2.138940 1.080425 0.000000 15 H 5.610729 2.134827 1.080822 1.802347 0.000000 16 C 2.195218 1.488397 2.494856 2.785857 3.492883 17 C 2.661718 2.492823 2.970260 2.741410 4.050820 18 H 2.472433 3.491335 4.048794 3.765666 5.129543 19 H 3.741266 2.780239 2.738522 2.137452 3.766677 16 17 18 19 16 C 0.000000 17 C 1.342129 0.000000 18 H 2.136322 1.079471 0.000000 19 H 2.138333 1.079751 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5304684 0.9230578 0.8497300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1912036347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000125 -0.000025 0.000075 Rot= 1.000000 0.000048 0.000014 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) = 0.316879174642E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=3.20D-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=3.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.73D-06 Max=8.58D-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=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.35D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.54D-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 0.000107084 0.000235370 0.000524058 2 6 -0.005053833 -0.001924199 0.005061272 3 6 -0.000428249 -0.000444356 0.000411239 4 1 0.000150367 -0.000038476 -0.000145180 5 1 0.000170609 0.000051790 -0.000102920 6 1 -0.000627626 -0.000219786 0.000586549 7 8 0.004571506 0.001870254 -0.006770367 8 16 0.005129756 -0.000617032 -0.005305437 9 8 0.000974130 0.001390991 -0.000084433 10 6 -0.003306788 0.000215510 0.004653093 11 1 -0.000324615 0.000034712 0.000393476 12 6 -0.001084765 -0.000605356 0.001454410 13 6 0.000019414 0.000623819 -0.000680943 14 1 0.000182186 0.000099871 -0.000291044 15 1 -0.000077045 0.000058278 0.000012292 16 6 -0.000754451 -0.000477440 0.001140482 17 6 0.000229299 -0.000233639 -0.000623398 18 1 -0.000008127 -0.000019512 -0.000027915 19 1 0.000131147 -0.000000797 -0.000205234 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770367 RMS 0.001985875 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 = 0.000002226 at pt 45 Maximum DWI gradient std dev = 0.010171513 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 = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 1.21311 # 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 0.521565 -0.358937 1.754370 2 6 0 -0.819872 -1.589652 0.162726 3 6 0 0.057321 -1.606980 1.202998 4 1 0 1.294688 -0.394928 2.524513 5 1 0 0.512623 -2.529775 1.553712 6 1 0 -1.039412 -2.486157 -0.418304 7 8 0 0.663485 -0.803918 -1.230306 8 16 0 1.374310 0.368034 -0.803085 9 8 0 2.716898 0.503254 -0.351279 10 6 0 0.099257 0.827588 1.230931 11 1 0 0.521479 1.774265 1.573454 12 6 0 -1.623645 -0.382866 -0.142835 13 6 0 -2.782815 -0.503351 -0.807175 14 1 0 -3.442851 0.325538 -1.017856 15 1 0 -3.152737 -1.445055 -1.187322 16 6 0 -1.112508 0.909479 0.390257 17 6 0 -1.725120 2.086160 0.185510 18 1 0 -1.369069 3.021012 0.591225 19 1 0 -2.630508 2.196466 -0.392517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.418149 0.000000 3 C 1.441230 1.360859 0.000000 4 H 1.091850 3.387738 2.178657 0.000000 5 H 2.180110 2.143413 1.087130 2.472176 0.000000 6 H 3.417927 1.090649 2.145786 4.299004 2.509893 7 O 3.021000 2.181345 2.633118 3.829407 3.279039 8 S 2.792174 3.095118 3.107975 3.414873 3.833314 9 O 3.161743 4.141642 3.733927 3.331605 4.205602 10 C 1.363882 2.798019 2.435089 2.144051 3.398080 11 H 2.140860 3.886555 3.433001 2.491539 4.304094 12 C 2.863894 1.481806 2.476968 3.953677 3.471474 13 C 4.183455 2.444157 3.650366 5.266682 4.532119 14 H 4.885727 3.455682 4.573622 5.959171 5.514666 15 H 4.830497 2.699221 4.005537 5.887281 4.703696 16 C 2.477877 2.526472 2.891645 3.471472 3.977832 17 C 3.672521 3.785708 4.225122 4.554775 5.309080 18 H 4.043694 4.662987 4.881308 4.743612 5.939562 19 H 4.590726 4.233365 4.923037 5.534578 6.000369 6 7 8 9 10 6 H 0.000000 7 O 2.527674 0.000000 8 S 3.757727 1.435709 0.000000 9 O 4.801139 2.588028 1.423009 0.000000 10 C 3.872654 3.006302 2.444211 3.075813 0.000000 11 H 4.955267 3.811595 2.890110 3.184325 1.091691 12 C 2.200237 2.567264 3.160303 4.434971 2.514125 13 C 2.668745 3.485164 4.247472 5.609629 3.772482 14 H 3.747214 4.264130 4.822133 6.198258 4.225592 15 H 2.478191 3.869943 4.891736 6.240792 4.646323 16 C 3.491340 2.952305 2.810958 3.921637 1.477096 17 C 4.662710 4.007807 3.679095 4.746077 2.450563 18 H 5.608631 4.698867 4.063068 4.891068 2.715937 19 H 4.945625 4.533717 4.421571 5.609226 3.458471 11 12 13 14 15 11 H 0.000000 12 C 3.492910 0.000000 13 C 4.666186 1.341469 0.000000 14 H 4.952737 2.139394 1.080319 0.000000 15 H 5.611218 2.134788 1.080814 1.802188 0.000000 16 C 2.194931 1.488491 2.493965 2.784649 3.492152 17 C 2.659111 2.492829 2.968116 2.738335 4.048733 18 H 2.468466 3.491424 4.046645 3.762352 5.127422 19 H 3.738758 2.780120 2.735718 2.133383 3.763657 16 17 18 19 16 C 0.000000 17 C 1.342309 0.000000 18 H 2.136536 1.079503 0.000000 19 H 2.138550 1.079819 1.799681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5225629 0.9175231 0.8470353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7422252955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000162 -0.000027 0.000096 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) = 0.196458218994E-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=1.67D-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=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.30D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.33D-08 Max=7.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.63D-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 0.000102051 0.000141860 0.000559416 2 6 -0.004853438 -0.001749914 0.004994085 3 6 -0.000408134 -0.000403323 0.000494662 4 1 0.000139067 -0.000033568 -0.000123827 5 1 0.000143208 0.000038427 -0.000083367 6 1 -0.000645303 -0.000207449 0.000630658 7 8 0.004428039 0.001727414 -0.006889953 8 16 0.005371083 -0.000595062 -0.005516611 9 8 0.001073110 0.001530328 -0.000031575 10 6 -0.003295671 0.000084728 0.004574429 11 1 -0.000352650 0.000022640 0.000424471 12 6 -0.001286593 -0.000611377 0.001661456 13 6 0.000010463 0.000679151 -0.000770175 14 1 0.000196310 0.000105803 -0.000305764 15 1 -0.000076666 0.000068145 -0.000008944 16 6 -0.000932439 -0.000519369 0.001372444 17 6 0.000245086 -0.000256483 -0.000711163 18 1 -0.000001969 -0.000018422 -0.000046742 19 1 0.000144447 -0.000003528 -0.000223496 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889953 RMS 0.002001824 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= -0.0004192156 Current lowest Hessian eigenvalue = 0.0000623766 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001387 at pt 45 Maximum DWI gradient std dev = 0.007837110 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 = 0.30336 NET REACTION COORDINATE UP TO THIS POINT = 1.51647 # 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 0.521930 -0.358045 1.756321 2 6 0 -0.835881 -1.595321 0.179726 3 6 0 0.055690 -1.608538 1.204432 4 1 0 1.300752 -0.396357 2.520491 5 1 0 0.518527 -2.529335 1.551148 6 1 0 -1.064867 -2.494488 -0.393556 7 8 0 0.674647 -0.799452 -1.247685 8 16 0 1.381126 0.367165 -0.810219 9 8 0 2.719734 0.507274 -0.351295 10 6 0 0.088245 0.827458 1.246378 11 1 0 0.507422 1.774917 1.590359 12 6 0 -1.628047 -0.384857 -0.136900 13 6 0 -2.782887 -0.501061 -0.809955 14 1 0 -3.435778 0.330809 -1.030521 15 1 0 -3.155695 -1.442345 -1.188280 16 6 0 -1.115904 0.907582 0.395164 17 6 0 -1.724279 2.085344 0.183002 18 1 0 -1.368931 3.020410 0.588902 19 1 0 -2.625141 2.196381 -0.402020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.420776 0.000000 3 C 1.444193 1.358343 0.000000 4 H 1.091782 3.388495 2.179810 0.000000 5 H 2.180965 2.141869 1.087335 2.470040 0.000000 6 H 3.421152 1.090682 2.143390 4.299997 2.508031 7 O 3.040101 2.225445 2.655298 3.841046 3.293985 8 S 2.802013 3.121933 3.117532 3.418048 3.835342 9 O 3.165623 4.164768 3.740866 3.328245 4.205425 10 C 1.361448 2.803857 2.436574 2.142722 3.397954 11 H 2.139458 3.892667 3.435225 2.491776 4.304446 12 C 2.864857 1.480879 2.476194 3.954709 3.472186 13 C 4.186650 2.442889 3.652640 5.270573 4.537404 14 H 4.889218 3.454582 4.576727 5.964325 5.521048 15 H 4.834388 2.697477 4.008203 5.891434 4.710194 16 C 2.477308 2.527716 2.891090 3.472390 3.977444 17 C 3.673001 3.786365 4.225680 4.557796 5.310110 18 H 4.043783 4.664391 4.882170 4.746845 5.940378 19 H 4.592122 4.232835 4.923916 5.538592 6.002492 6 7 8 9 10 6 H 0.000000 7 O 2.574605 0.000000 8 S 3.787552 1.432300 0.000000 9 O 4.830690 2.587166 1.422010 0.000000 10 C 3.879996 3.034971 2.472449 3.095127 0.000000 11 H 4.963449 3.835340 2.916831 3.204882 1.091656 12 C 2.198542 2.590007 3.173960 4.443543 2.515716 13 C 2.664345 3.497883 4.253566 5.613016 3.773177 14 H 3.742893 4.268518 4.822076 6.195387 4.224886 15 H 2.471873 3.884374 4.898980 6.246777 4.647872 16 C 3.492672 2.969678 2.824917 3.928049 1.476807 17 C 4.662843 4.015440 3.685400 4.746055 2.449140 18 H 5.609971 4.705381 4.069406 4.890502 2.713794 19 H 4.943560 4.536382 4.422989 5.605653 3.457402 11 12 13 14 15 11 H 0.000000 12 C 3.494035 0.000000 13 C 4.665589 1.341700 0.000000 14 H 4.950079 2.139772 1.080243 0.000000 15 H 5.611599 2.134804 1.080801 1.802057 0.000000 16 C 2.194527 1.488550 2.493074 2.783354 3.491446 17 C 2.656597 2.492688 2.965823 2.735006 4.046474 18 H 2.464725 3.491386 4.044358 3.758769 5.125142 19 H 3.736329 2.779798 2.732671 2.128968 3.760322 16 17 18 19 16 C 0.000000 17 C 1.342482 0.000000 18 H 2.136727 1.079526 0.000000 19 H 2.138762 1.079876 1.799726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5145968 0.9118253 0.8442622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2853814209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000186 -0.000027 0.000107 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) = 0.776450659316E-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=2.58D-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=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.92D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.97D-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 0.000084601 0.000056922 0.000570645 2 6 -0.004518502 -0.001539186 0.004767998 3 6 -0.000395265 -0.000360460 0.000555888 4 1 0.000124051 -0.000028728 -0.000103851 5 1 0.000114147 0.000026829 -0.000064272 6 1 -0.000630514 -0.000184205 0.000642293 7 8 0.004171400 0.001574554 -0.006745639 8 16 0.005402257 -0.000579728 -0.005517260 9 8 0.001105145 0.001603055 0.000009769 10 6 -0.003162427 -0.000034760 0.004336593 11 1 -0.000360771 0.000009351 0.000431312 12 6 -0.001426738 -0.000593252 0.001787467 13 6 0.000013922 0.000695427 -0.000817828 14 1 0.000201120 0.000104821 -0.000303723 15 1 -0.000069788 0.000074026 -0.000031033 16 6 -0.001066134 -0.000532343 0.001534523 17 6 0.000256975 -0.000269031 -0.000759660 18 1 0.000006071 -0.000016317 -0.000064475 19 1 0.000150449 -0.000006975 -0.000228748 ------------------------------------------------------------------- Cartesian Forces: Max 0.006745639 RMS 0.001951426 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 = 0.000000823 at pt 45 Maximum DWI gradient std dev = 0.006356283 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 = 0.30337 NET REACTION COORDINATE UP TO THIS POINT = 1.81984 # 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 0.522236 -0.357537 1.758378 2 6 0 -0.851303 -1.600422 0.196382 3 6 0 0.054109 -1.609967 1.206235 4 1 0 1.306301 -0.397652 2.516977 5 1 0 0.523377 -2.529136 1.549167 6 1 0 -1.090626 -2.502612 -0.367959 7 8 0 0.685489 -0.795258 -1.265207 8 16 0 1.388190 0.366309 -0.817542 9 8 0 2.722707 0.511583 -0.351217 10 6 0 0.077346 0.827019 1.261409 11 1 0 0.492738 1.775166 1.607964 12 6 0 -1.633022 -0.386853 -0.130374 13 6 0 -2.782937 -0.498685 -0.812960 14 1 0 -3.428418 0.336205 -1.043443 15 1 0 -3.158406 -1.439349 -1.190140 16 6 0 -1.119811 0.905581 0.400745 17 6 0 -1.723370 2.084481 0.180284 18 1 0 -1.368438 3.019885 0.585810 19 1 0 -2.619474 2.196186 -0.411964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.423057 0.000000 3 C 1.446577 1.356343 0.000000 4 H 1.091714 3.389258 2.180765 0.000000 5 H 2.181653 2.140627 1.087514 2.468370 0.000000 6 H 3.424030 1.090735 2.141336 4.301043 2.506208 7 O 3.059464 2.268537 2.677764 3.853364 3.309579 8 S 2.812329 3.148238 3.127477 3.421894 3.838335 9 O 3.169832 4.187360 3.748073 3.325576 4.206481 10 C 1.359440 2.808762 2.437721 2.141634 3.397871 11 H 2.138204 3.897898 3.436991 2.491852 4.304813 12 C 2.865899 1.480068 2.475670 3.955780 3.472792 13 C 4.189973 2.442091 3.655260 5.274519 4.542476 14 H 4.892764 3.453869 4.580025 5.969313 5.527069 15 H 4.838512 2.696500 4.011481 5.895884 4.716669 16 C 2.476884 2.528619 2.890482 3.473164 3.976961 17 C 3.673769 3.786723 4.226222 4.560704 5.311043 18 H 4.044323 4.665439 4.883042 4.750073 5.941268 19 H 4.593717 4.232109 4.924776 5.542418 6.004350 6 7 8 9 10 6 H 0.000000 7 O 2.621965 0.000000 8 S 3.818032 1.429487 0.000000 9 O 4.860779 2.587174 1.421091 0.000000 10 C 3.886572 3.063561 2.500520 3.114161 0.000000 11 H 4.970986 3.859967 2.944451 3.226112 1.091620 12 C 2.197060 2.613453 3.188601 4.452902 2.517122 13 C 2.660388 3.510336 4.259875 5.616580 3.773820 14 H 3.739042 4.272425 4.821996 6.192437 4.224171 15 H 2.466216 3.898207 4.906196 6.252793 4.649366 16 C 3.493929 2.987869 2.839913 3.935178 1.476516 17 C 4.662870 4.023052 3.691825 4.745957 2.447983 18 H 5.611135 4.711709 4.075519 4.889486 2.712082 19 H 4.941459 4.538672 4.424287 5.601829 3.456536 11 12 13 14 15 11 H 0.000000 12 C 3.494997 0.000000 13 C 4.664903 1.341915 0.000000 14 H 4.947326 2.140083 1.080189 0.000000 15 H 5.611893 2.134865 1.080782 1.801948 0.000000 16 C 2.194054 1.488576 2.492194 2.782002 3.490771 17 C 2.654257 2.492422 2.963438 2.731513 4.044103 18 H 2.461321 3.491245 4.041992 3.755013 5.122768 19 H 3.734064 2.779294 2.729440 2.124308 3.756743 16 17 18 19 16 C 0.000000 17 C 1.342644 0.000000 18 H 2.136901 1.079541 0.000000 19 H 2.138960 1.079925 1.799758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5066245 0.9060115 0.8414277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8245194198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000199 -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) = -0.365016976446E-03 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=6.57D-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=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.47D-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 0.000055199 -0.000010428 0.000564378 2 6 -0.004140384 -0.001332790 0.004467399 3 6 -0.000397897 -0.000322548 0.000597234 4 1 0.000108384 -0.000024624 -0.000087267 5 1 0.000087200 0.000017590 -0.000047504 6 1 -0.000595620 -0.000156791 0.000630056 7 8 0.003879731 0.001432349 -0.006452080 8 16 0.005293411 -0.000563570 -0.005380124 9 8 0.001089732 0.001621875 0.000038167 10 6 -0.002962539 -0.000130912 0.004020662 11 1 -0.000353786 -0.000002962 0.000420504 12 6 -0.001508345 -0.000560448 0.001843013 13 6 0.000026579 0.000678320 -0.000827646 14 1 0.000198853 0.000098787 -0.000290345 15 1 -0.000058913 0.000075781 -0.000050274 16 6 -0.001152809 -0.000522263 0.001626995 17 6 0.000265855 -0.000272940 -0.000770712 18 1 0.000014765 -0.000014075 -0.000078752 19 1 0.000150586 -0.000010351 -0.000223703 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452080 RMS 0.001864094 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 = 0.000000461 at pt 45 Maximum DWI gradient std dev = 0.005526193 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 2.12322 # 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 0.522436 -0.357338 1.760520 2 6 0 -0.866227 -1.605040 0.212748 3 6 0 0.052473 -1.611306 1.208370 4 1 0 1.311398 -0.398852 2.513851 5 1 0 0.527284 -2.529146 1.547708 6 1 0 -1.116358 -2.510400 -0.341867 7 8 0 0.696115 -0.791249 -1.282835 8 16 0 1.395463 0.365455 -0.825027 9 8 0 2.725769 0.516140 -0.351069 10 6 0 0.066601 0.826302 1.276019 11 1 0 0.477720 1.775035 1.625939 12 6 0 -1.638492 -0.388838 -0.123341 13 6 0 -2.782944 -0.496288 -0.816127 14 1 0 -3.420870 0.341592 -1.056421 15 1 0 -3.160763 -1.436169 -1.192845 16 6 0 -1.124170 0.903512 0.406901 17 6 0 -1.722387 2.083584 0.177424 18 1 0 -1.367544 3.019438 0.582014 19 1 0 -2.613600 2.195878 -0.422128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.425024 0.000000 3 C 1.448506 1.354736 0.000000 4 H 1.091647 3.389987 2.181563 0.000000 5 H 2.182214 2.139617 1.087670 2.467066 0.000000 6 H 3.426566 1.090798 2.139573 4.302065 2.504477 7 O 3.079034 2.310831 2.700531 3.866183 3.325772 8 S 2.823058 3.174125 3.137819 3.426272 3.842176 9 O 3.174342 4.209481 3.755581 3.323465 4.208617 10 C 1.357767 2.812853 2.438587 2.140736 3.397804 11 H 2.137084 3.902334 3.438387 2.491825 4.305177 12 C 2.866973 1.479357 2.475327 3.956859 3.473314 13 C 4.193322 2.441663 3.658065 5.278435 4.547288 14 H 4.896256 3.453457 4.583361 5.974065 5.532679 15 H 4.842747 2.696128 4.015145 5.900496 4.723021 16 C 2.476557 2.529242 2.889835 3.473814 3.976415 17 C 3.674714 3.786847 4.226723 4.563467 5.311871 18 H 4.045184 4.666205 4.883908 4.753255 5.942198 19 H 4.595387 4.231236 4.925557 5.546008 6.005935 6 7 8 9 10 6 H 0.000000 7 O 2.669450 0.000000 8 S 3.848796 1.427108 0.000000 9 O 4.891010 2.587846 1.420231 0.000000 10 C 3.892368 3.092004 2.528369 3.132856 0.000000 11 H 4.977781 3.885161 2.972609 3.247630 1.091585 12 C 2.195770 2.637565 3.204092 4.462916 2.518356 13 C 2.656892 3.522594 4.266352 5.620250 3.774417 14 H 3.735669 4.275997 4.821947 6.189439 4.223467 15 H 2.461246 3.911462 4.913281 6.258703 4.650801 16 C 3.495070 3.006802 2.855819 3.942918 1.476233 17 C 4.662792 4.030654 3.698359 4.745763 2.447069 18 H 5.612108 4.717804 4.081372 4.887980 2.710767 19 H 4.939355 4.540700 4.425535 5.597805 3.455853 11 12 13 14 15 11 H 0.000000 12 C 3.495809 0.000000 13 C 4.664175 1.342113 0.000000 14 H 4.944575 2.140335 1.080155 0.000000 15 H 5.612124 2.134959 1.080759 1.801860 0.000000 16 C 2.193549 1.488574 2.491339 2.780629 3.490130 17 C 2.652144 2.492061 2.961024 2.727958 4.041686 18 H 2.458316 3.491029 4.039614 3.751196 5.120370 19 H 3.732016 2.778644 2.726109 2.119526 3.753020 16 17 18 19 16 C 0.000000 17 C 1.342793 0.000000 18 H 2.137063 1.079550 0.000000 19 H 2.139135 1.079969 1.799780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4986782 0.9001176 0.8385401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3620701800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.144351251458E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=3.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.35D-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 0.000015650 -0.000059672 0.000546784 2 6 -0.003765123 -0.001147590 0.004138834 3 6 -0.000416626 -0.000290918 0.000623831 4 1 0.000093147 -0.000021316 -0.000074045 5 1 0.000063291 0.000010551 -0.000033136 6 1 -0.000550307 -0.000129518 0.000602125 7 8 0.003593462 0.001304480 -0.006085235 8 16 0.005095417 -0.000538554 -0.005156882 9 8 0.001044716 0.001598720 0.000055530 10 6 -0.002730880 -0.000200863 0.003673463 11 1 -0.000336473 -0.000013182 0.000398111 12 6 -0.001539683 -0.000519648 0.001841317 13 6 0.000043472 0.000635201 -0.000805306 14 1 0.000191656 0.000089367 -0.000270237 15 1 -0.000046433 0.000073858 -0.000064360 16 6 -0.001195800 -0.000495568 0.001657489 17 6 0.000271163 -0.000270002 -0.000748842 18 1 0.000023000 -0.000012287 -0.000088200 19 1 0.000146349 -0.000013058 -0.000211242 ------------------------------------------------------------------- Cartesian Forces: Max 0.006085235 RMS 0.001757692 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 = 0.000000234 at pt 45 Maximum DWI gradient std dev = 0.005167518 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 2.42662 # 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 0.522477 -0.357387 1.762734 2 6 0 -0.880747 -1.609258 0.228872 3 6 0 0.050680 -1.612586 1.210817 4 1 0 1.316075 -0.399992 2.511022 5 1 0 0.530312 -2.529335 1.546743 6 1 0 -1.141847 -2.517785 -0.315545 7 8 0 0.706633 -0.787363 -1.300563 8 16 0 1.402915 0.364605 -0.832654 9 8 0 2.728886 0.520901 -0.350868 10 6 0 0.056040 0.825347 1.290204 11 1 0 0.462610 1.774558 1.644012 12 6 0 -1.644383 -0.390797 -0.115891 13 6 0 -2.782896 -0.493937 -0.819383 14 1 0 -3.413218 0.346849 -1.069307 15 1 0 -3.162713 -1.432919 -1.196264 16 6 0 -1.128913 0.901407 0.413525 17 6 0 -1.721330 2.082663 0.174503 18 1 0 -1.366231 3.019052 0.577634 19 1 0 -2.607600 2.195473 -0.432307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.426716 0.000000 3 C 1.450079 1.353434 0.000000 4 H 1.091581 3.390657 2.182233 0.000000 5 H 2.182675 2.138788 1.087806 2.466041 0.000000 6 H 3.428780 1.090864 2.138057 4.303011 2.502872 7 O 3.098803 2.352543 2.723656 3.879389 3.342560 8 S 2.834163 3.199701 3.148587 3.431081 3.846798 9 O 3.179142 4.231209 3.763432 3.321821 4.211721 10 C 1.356358 2.816256 2.439231 2.139986 3.397740 11 H 2.136088 3.906078 3.439490 2.491741 4.305525 12 C 2.868036 1.478733 2.475108 3.957912 3.473759 13 C 4.196601 2.441506 3.660907 5.282233 4.551785 14 H 4.899602 3.453265 4.586605 5.978523 5.537833 15 H 4.846964 2.696197 4.018981 5.905120 4.729128 16 C 2.476291 2.529649 2.889165 3.474349 3.975828 17 C 3.675730 3.786795 4.227154 4.566040 5.312576 18 H 4.046235 4.666753 4.884734 4.756324 5.943118 19 H 4.597030 4.230267 4.926218 5.549311 6.007241 6 7 8 9 10 6 H 0.000000 7 O 2.716892 0.000000 8 S 3.879612 1.425054 0.000000 9 O 4.921122 2.589013 1.419417 0.000000 10 C 3.897422 3.120285 2.555950 3.151176 0.000000 11 H 4.983810 3.910692 3.001003 3.269130 1.091550 12 C 2.194649 2.662328 3.220312 4.473466 2.519434 13 C 2.653838 3.534748 4.272972 5.623980 3.774974 14 H 3.732749 4.279380 4.821977 6.186429 4.222796 15 H 2.456929 3.924214 4.920189 6.264427 4.652167 16 C 3.496081 3.026429 2.872503 3.951165 1.475963 17 C 4.662625 4.038301 3.704996 4.745476 2.446360 18 H 5.612903 4.723684 4.086951 4.885986 2.709789 19 H 4.937293 4.542612 4.426804 5.593649 3.455325 11 12 13 14 15 11 H 0.000000 12 C 3.496490 0.000000 13 C 4.663443 1.342293 0.000000 14 H 4.941913 2.140538 1.080134 0.000000 15 H 5.612312 2.135076 1.080734 1.801789 0.000000 16 C 2.193043 1.488550 2.490523 2.779276 3.489533 17 C 2.650280 2.491637 2.958648 2.724445 4.039295 18 H 2.455726 3.490762 4.037288 3.747431 5.118018 19 H 3.730210 2.777895 2.722771 2.114757 3.749267 16 17 18 19 16 C 0.000000 17 C 1.342928 0.000000 18 H 2.137211 1.079553 0.000000 19 H 2.139288 1.080009 1.799795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4907752 0.8941690 0.8356005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8993421412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000030 0.000112 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) = -0.245136770610E-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=2.14D-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=3.57D-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 -0.000031394 -0.000093671 0.000523341 2 6 -0.003412825 -0.000987841 0.003806965 3 6 -0.000448535 -0.000264925 0.000641064 4 1 0.000078601 -0.000018748 -0.000063377 5 1 0.000042236 0.000005271 -0.000020572 6 1 -0.000501137 -0.000104626 0.000565037 7 8 0.003331648 0.001189659 -0.005692180 8 16 0.004844081 -0.000500912 -0.004883969 9 8 0.000983529 0.001544095 0.000064672 10 6 -0.002488578 -0.000246748 0.003320850 11 1 -0.000312759 -0.000020963 0.000368819 12 6 -0.001530582 -0.000475300 0.001795368 13 6 0.000059618 0.000573959 -0.000757317 14 1 0.000181281 0.000077943 -0.000246755 15 1 -0.000034257 0.000069043 -0.000072403 16 6 -0.001201506 -0.000458292 0.001636919 17 6 0.000271636 -0.000261938 -0.000700133 18 1 0.000029938 -0.000011213 -0.000092417 19 1 0.000139005 -0.000014794 -0.000193913 ------------------------------------------------------------------- Cartesian Forces: Max 0.005692180 RMS 0.001643037 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 = 0.000000095 at pt 33 Maximum DWI gradient std dev = 0.005112725 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 = 0.30340 NET REACTION COORDINATE UP TO THIS POINT = 2.73002 # 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 0.522307 -0.357637 1.765016 2 6 0 -0.894946 -1.613147 0.244788 3 6 0 0.048635 -1.613832 1.213578 4 1 0 1.320331 -0.401097 2.508438 5 1 0 0.532484 -2.529683 1.546280 6 1 0 -1.166966 -2.524742 -0.289180 7 8 0 0.717152 -0.783562 -1.318413 8 16 0 1.410526 0.363776 -0.840405 9 8 0 2.732040 0.525820 -0.350629 10 6 0 0.045691 0.824194 1.303953 11 1 0 0.447606 1.773772 1.661963 12 6 0 -1.650621 -0.392721 -0.108110 13 6 0 -2.782797 -0.491693 -0.822654 14 1 0 -3.405538 0.351875 -1.081990 15 1 0 -3.164247 -1.429710 -1.200210 16 6 0 -1.133971 0.899294 0.420505 17 6 0 -1.720210 2.081728 0.171604 18 1 0 -1.364510 3.018704 0.572834 19 1 0 -2.601554 2.194998 -0.442317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.428169 0.000000 3 C 1.451370 1.352368 0.000000 4 H 1.091516 3.391257 2.182796 0.000000 5 H 2.183056 2.138101 1.087926 2.465224 0.000000 6 H 3.430701 1.090928 2.136756 4.303857 2.501414 7 O 3.118800 2.393882 2.747225 3.892929 3.359987 8 S 2.845626 3.225069 3.159830 3.436265 3.852185 9 O 3.184238 4.252615 3.771673 3.320596 4.215734 10 C 1.355163 2.819088 2.439703 2.139353 3.397673 11 H 2.135206 3.909227 3.440362 2.491631 4.305847 12 C 2.869050 1.478182 2.474964 3.958908 3.474128 13 C 4.199728 2.441530 3.663665 5.285833 4.555912 14 H 4.902735 3.453219 4.589656 5.982639 5.542490 15 H 4.851039 2.696553 4.022795 5.909615 4.734867 16 C 2.476053 2.529895 2.888482 3.474777 3.975214 17 C 3.676730 3.786623 4.227492 4.568380 5.313142 18 H 4.047351 4.667135 4.885481 4.759199 5.943970 19 H 4.598561 4.229254 4.926731 5.552282 6.008271 6 7 8 9 10 6 H 0.000000 7 O 2.764223 0.000000 8 S 3.910351 1.423251 0.000000 9 O 4.950955 2.590533 1.418640 0.000000 10 C 3.901792 3.148420 2.583221 3.169092 0.000000 11 H 4.989091 3.936402 3.029381 3.290372 1.091515 12 C 2.193678 2.687739 3.237154 4.484446 2.520373 13 C 2.651187 3.546915 4.279731 5.627750 3.775494 14 H 3.730238 4.282720 4.822134 6.183447 4.222178 15 H 2.453202 3.936590 4.926926 6.269936 4.653452 16 C 3.496965 3.046720 2.889834 3.959820 1.475711 17 C 4.662399 4.046081 3.711742 4.745114 2.445815 18 H 5.613545 4.729415 4.092274 4.883541 2.709073 19 H 4.935325 4.544577 4.428163 5.589435 3.454919 11 12 13 14 15 11 H 0.000000 12 C 3.497057 0.000000 13 C 4.662741 1.342456 0.000000 14 H 4.939411 2.140700 1.080124 0.000000 15 H 5.612470 2.135203 1.080708 1.801733 0.000000 16 C 2.192559 1.488511 2.489762 2.777981 3.488983 17 C 2.648666 2.491180 2.956371 2.721070 4.036993 18 H 2.453532 3.490468 4.035072 3.743824 5.115773 19 H 3.728646 2.777094 2.719524 2.110136 3.745602 16 17 18 19 16 C 0.000000 17 C 1.343048 0.000000 18 H 2.137347 1.079552 0.000000 19 H 2.139418 1.080045 1.799806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4829240 0.8881812 0.8326045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4368288898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.338612364493E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=5.70D-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=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.03D-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 -0.000082957 -0.000116092 0.000498559 2 6 -0.003090183 -0.000852106 0.003484262 3 6 -0.000489436 -0.000243595 0.000653445 4 1 0.000064762 -0.000016789 -0.000054340 5 1 0.000023574 0.000001266 -0.000009142 6 1 -0.000452059 -0.000082939 0.000523428 7 8 0.003101282 0.001085866 -0.005300282 8 16 0.004564321 -0.000450897 -0.004586758 9 8 0.000915270 0.001466983 0.000068292 10 6 -0.002247950 -0.000272814 0.002976645 11 1 -0.000285526 -0.000026366 0.000335909 12 6 -0.001490568 -0.000430316 0.001716840 13 6 0.000071049 0.000502128 -0.000690265 14 1 0.000168987 0.000065616 -0.000222081 15 1 -0.000023678 0.000062239 -0.000074635 16 6 -0.001177375 -0.000415534 0.001576929 17 6 0.000265918 -0.000250286 -0.000631287 18 1 0.000035069 -0.000010843 -0.000091764 19 1 0.000129499 -0.000015521 -0.000173752 ------------------------------------------------------------------- Cartesian Forces: Max 0.005300282 RMS 0.001526724 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.005228293 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 = 0.30340 NET REACTION COORDINATE UP TO THIS POINT = 3.03342 # 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 0.521872 -0.358052 1.767376 2 6 0 -0.908895 -1.616763 0.260521 3 6 0 0.046250 -1.615064 1.216668 4 1 0 1.324142 -0.402189 2.506081 5 1 0 0.533782 -2.530175 1.546362 6 1 0 -1.191643 -2.531270 -0.262911 7 8 0 0.727782 -0.779821 -1.336420 8 16 0 1.418277 0.362988 -0.848270 9 8 0 2.735220 0.530854 -0.350360 10 6 0 0.035578 0.822882 1.317247 11 1 0 0.432873 1.772717 1.679598 12 6 0 -1.657139 -0.394601 -0.100085 13 6 0 -2.782662 -0.489607 -0.825860 14 1 0 -3.397897 0.356587 -1.094382 15 1 0 -3.165405 -1.426644 -1.204470 16 6 0 -1.139274 0.897197 0.427734 17 6 0 -1.719047 2.080785 0.168814 18 1 0 -1.362419 3.018365 0.567795 19 1 0 -2.595540 2.194483 -0.451991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.429416 0.000000 3 C 1.452438 1.351489 0.000000 4 H 1.091453 3.391782 2.183268 0.000000 5 H 2.183370 2.137528 1.088031 2.464559 0.000000 6 H 3.432357 1.090986 2.135642 4.304588 2.500112 7 O 3.139081 2.435037 2.771349 3.906797 3.378136 8 S 2.857454 3.250317 3.171611 3.441806 3.858365 9 O 3.189649 4.273758 3.780357 3.319784 4.220637 10 C 1.354142 2.821448 2.440043 2.138813 3.397600 11 H 2.134433 3.911866 3.441053 2.491516 4.306137 12 C 2.869988 1.477696 2.474854 3.959822 3.474420 13 C 4.202633 2.441661 3.666240 5.289169 4.559622 14 H 4.905605 3.453260 4.592441 5.986379 5.546623 15 H 4.854871 2.697069 4.026430 5.913859 4.740131 16 C 2.475822 2.530026 2.887792 3.475104 3.974584 17 C 3.677642 3.786373 4.227716 4.570446 5.313552 18 H 4.048424 4.667389 4.886108 4.761802 5.944701 19 H 4.599922 4.228243 4.927081 5.554890 6.009031 6 7 8 9 10 6 H 0.000000 7 O 2.811438 0.000000 8 S 3.940946 1.421648 0.000000 9 O 4.980412 2.592294 1.417897 0.000000 10 C 3.905548 3.176436 2.610139 3.186575 0.000000 11 H 4.993666 3.962169 3.057527 3.311155 1.091480 12 C 2.192842 2.713810 3.254520 4.495767 2.521187 13 C 2.648894 3.559229 4.286643 5.631559 3.775978 14 H 3.728085 4.286168 4.822463 6.180539 4.221628 15 H 2.449994 3.948759 4.933538 6.275243 4.654644 16 C 3.497731 3.067658 2.907685 3.968795 1.475477 17 C 4.662145 4.054105 3.718614 4.744715 2.445390 18 H 5.614062 4.735102 4.097382 4.880713 2.708546 19 H 4.933500 4.546775 4.429688 5.585247 3.454602 11 12 13 14 15 11 H 0.000000 12 C 3.497526 0.000000 13 C 4.662091 1.342601 0.000000 14 H 4.937124 2.140830 1.080122 0.000000 15 H 5.612607 2.135333 1.080683 1.801689 0.000000 16 C 2.192110 1.488461 2.489066 2.776775 3.488486 17 C 2.647288 2.490718 2.954246 2.717916 4.034838 18 H 2.451697 3.490166 4.033018 3.740464 5.113686 19 H 3.727310 2.776290 2.716455 2.105779 3.742129 16 17 18 19 16 C 0.000000 17 C 1.343153 0.000000 18 H 2.137467 1.079549 0.000000 19 H 2.139527 1.080076 1.799814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4751281 0.8821616 0.8295438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9744759531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.424846581387E-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=3.24D-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 -0.000136157 -0.000130411 0.000475772 2 6 -0.002797498 -0.000736931 0.003176572 3 6 -0.000535053 -0.000226083 0.000664239 4 1 0.000051649 -0.000015329 -0.000046194 5 1 0.000006928 -0.000001870 0.000001636 6 1 -0.000405201 -0.000064545 0.000480281 7 8 0.002902625 0.000991472 -0.004924091 8 16 0.004273377 -0.000391265 -0.004282605 9 8 0.000845631 0.001374915 0.000068600 10 6 -0.002015886 -0.000283608 0.002648013 11 1 -0.000256746 -0.000029634 0.000301550 12 6 -0.001428061 -0.000386549 0.001615820 13 6 0.000075224 0.000426265 -0.000610372 14 1 0.000155624 0.000053249 -0.000197480 15 1 -0.000015398 0.000054302 -0.000071986 16 6 -0.001130711 -0.000371245 0.001488582 17 6 0.000252986 -0.000236336 -0.000548970 18 1 0.000038169 -0.000011010 -0.000087088 19 1 0.000118496 -0.000015387 -0.000152279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004924091 RMS 0.001412804 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 = 0.000000038 at pt 70 Maximum DWI gradient std dev = 0.005422237 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 = 0.30340 NET REACTION COORDINATE UP TO THIS POINT = 3.33683 # 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 0.521124 -0.358606 1.769832 2 6 0 -0.922645 -1.620151 0.276081 3 6 0 0.043446 -1.616298 1.220119 4 1 0 1.327467 -0.403286 2.503967 5 1 0 0.534167 -2.530803 1.547058 6 1 0 -1.215833 -2.537380 -0.236845 7 8 0 0.738626 -0.776122 -1.354623 8 16 0 1.426158 0.362262 -0.856242 9 8 0 2.738420 0.535962 -0.350067 10 6 0 0.025731 0.821441 1.330059 11 1 0 0.418558 1.771431 1.696743 12 6 0 -1.663873 -0.396430 -0.091895 13 6 0 -2.782521 -0.487721 -0.828925 14 1 0 -3.390365 0.360924 -1.106408 15 1 0 -3.166257 -1.423801 -1.208827 16 6 0 -1.144756 0.895133 0.435110 17 6 0 -1.717874 2.079841 0.166214 18 1 0 -1.360023 3.018006 0.562703 19 1 0 -2.589642 2.193956 -0.461179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.430484 0.000000 3 C 1.453324 1.350760 0.000000 4 H 1.091393 3.392232 2.183661 0.000000 5 H 2.183629 2.137047 1.088125 2.464007 0.000000 6 H 3.433777 1.091037 2.134694 4.305204 2.498970 7 O 3.159722 2.476167 2.796152 3.921027 3.397125 8 S 2.869669 3.275514 3.184002 3.447726 3.865401 9 O 3.195406 4.294681 3.789537 3.319410 4.226448 10 C 1.353265 2.823413 2.440282 2.138348 3.397519 11 H 2.133758 3.914069 3.441597 2.491409 4.306390 12 C 2.870831 1.477267 2.474752 3.960639 3.474636 13 C 4.205269 2.441839 3.668564 5.292192 4.562883 14 H 4.908180 3.453343 4.594909 5.989721 5.550217 15 H 4.858377 2.697647 4.029767 5.917756 4.744838 16 C 2.475581 2.530074 2.887100 3.475334 3.973946 17 C 3.678414 3.786079 4.227813 4.572210 5.313798 18 H 4.049368 4.667542 4.886583 4.764068 5.945266 19 H 4.601071 4.227274 4.927266 5.557112 6.009538 6 7 8 9 10 6 H 0.000000 7 O 2.858560 0.000000 8 S 3.971359 1.420212 0.000000 9 O 5.009428 2.594200 1.417187 0.000000 10 C 3.908753 3.204364 2.636656 3.203592 0.000000 11 H 4.997584 3.987894 3.085246 3.331302 1.091444 12 C 2.192126 2.740556 3.272328 4.507349 2.521890 13 C 2.646918 3.571836 4.293739 5.635426 3.776427 14 H 3.726244 4.289878 4.823015 6.177758 4.221157 15 H 2.447236 3.960916 4.940102 6.280395 4.655733 16 C 3.498388 3.089233 2.925942 3.978010 1.475265 17 C 4.661891 4.062494 3.725644 4.744330 2.445049 18 H 5.614479 4.740873 4.102339 4.877594 2.708144 19 H 4.931857 4.549392 4.431458 5.581177 3.454347 11 12 13 14 15 11 H 0.000000 12 C 3.497909 0.000000 13 C 4.661510 1.342729 0.000000 14 H 4.935087 2.140933 1.080124 0.000000 15 H 5.612731 2.135459 1.080659 1.801654 0.000000 16 C 2.191704 1.488406 2.488442 2.775683 3.488044 17 C 2.646125 2.490272 2.952313 2.715045 4.032872 18 H 2.450172 3.489871 4.031160 3.737420 5.111795 19 H 3.726181 2.775522 2.713638 2.101782 3.738934 16 17 18 19 16 C 0.000000 17 C 1.343243 0.000000 18 H 2.137571 1.079544 0.000000 19 H 2.139619 1.080104 1.799821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4673897 0.8761119 0.8264072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5119039906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000045 0.000128 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) = -0.504097614311E-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=1.35D-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 -0.000188438 -0.000139479 0.000457065 2 6 -0.002532424 -0.000638628 0.002886187 3 6 -0.000581531 -0.000211735 0.000675368 4 1 0.000039324 -0.000014284 -0.000038456 5 1 -0.000007934 -0.000004432 0.000012012 6 1 -0.000361555 -0.000049218 0.000437372 7 8 0.002732354 0.000905369 -0.004570075 8 16 0.003982997 -0.000325958 -0.003983104 9 8 0.000777916 0.001274105 0.000067253 10 6 -0.001796083 -0.000283143 0.002338625 11 1 -0.000227717 -0.000031067 0.000267148 12 6 -0.001350106 -0.000345128 0.001500783 13 6 0.000071068 0.000351586 -0.000523128 14 1 0.000141728 0.000041501 -0.000173672 15 1 -0.000009645 0.000045983 -0.000065700 16 6 -0.001068074 -0.000328245 0.001381669 17 6 0.000232429 -0.000221119 -0.000459278 18 1 0.000039244 -0.000011480 -0.000079450 19 1 0.000106447 -0.000014629 -0.000130618 ------------------------------------------------------------------- Cartesian Forces: Max 0.004570075 RMS 0.001303734 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 = 0.005633203 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 = 0.30340 NET REACTION COORDINATE UP TO THIS POINT = 3.64023 # 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 0.520017 -0.359284 1.772414 2 6 0 -0.936228 -1.623342 0.291466 3 6 0 0.040150 -1.617550 1.223968 4 1 0 1.330253 -0.404405 2.502134 5 1 0 0.533582 -2.531568 1.548455 6 1 0 -1.239500 -2.543085 -0.211080 7 8 0 0.749780 -0.772456 -1.373063 8 16 0 1.434160 0.361622 -0.864320 9 8 0 2.741641 0.541105 -0.349750 10 6 0 0.016181 0.819901 1.342354 11 1 0 0.404796 1.769953 1.713232 12 6 0 -1.670767 -0.398205 -0.083619 13 6 0 -2.782415 -0.486063 -0.831776 14 1 0 -3.383012 0.364845 -1.117989 15 1 0 -3.166899 -1.421243 -1.213075 16 6 0 -1.150355 0.893115 0.442537 17 6 0 -1.716733 2.078895 0.163882 18 1 0 -1.357405 3.017601 0.557733 19 1 0 -2.583953 2.193439 -0.469745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.431398 0.000000 3 C 1.454062 1.350152 0.000000 4 H 1.091334 3.392609 2.183986 0.000000 5 H 2.183841 2.136642 1.088208 2.463537 0.000000 6 H 3.434987 1.091079 2.133890 4.305707 2.497983 7 O 3.180806 2.517397 2.821760 3.935678 3.417087 8 S 2.882313 3.300707 3.197082 3.454071 3.873380 9 O 3.201546 4.315404 3.799268 3.319526 4.233206 10 C 1.352508 2.825046 2.440442 2.137943 3.397429 11 H 2.133173 3.915892 3.442022 2.491319 4.306602 12 C 2.871569 1.476887 2.474636 3.961348 3.474775 13 C 4.207604 2.442024 3.670589 5.294872 4.565680 14 H 4.910440 3.453433 4.597031 5.992654 5.553273 15 H 4.861507 2.698218 4.032727 5.921243 4.748940 16 C 2.475322 2.530065 2.886413 3.475474 3.973306 17 C 3.679014 3.785766 4.227781 4.573656 5.313881 18 H 4.050125 4.667616 4.886886 4.765955 5.945640 19 H 4.601989 4.226376 4.927294 5.558945 6.009813 6 7 8 9 10 6 H 0.000000 7 O 2.905609 0.000000 8 S 4.001562 1.418918 0.000000 9 O 5.037950 2.596175 1.416511 0.000000 10 C 3.911466 3.232221 2.662722 3.220104 0.000000 11 H 5.000897 4.013486 3.112356 3.350643 1.091407 12 C 2.191517 2.767992 3.290502 4.519123 2.522494 13 C 2.645220 3.584887 4.301062 5.639381 3.776840 14 H 3.724672 4.294006 4.823847 6.175162 4.220767 15 H 2.444870 3.973273 4.946714 6.285458 4.656709 16 C 3.498947 3.111438 2.944500 3.987388 1.475072 17 C 4.661657 4.071375 3.732875 4.744019 2.444761 18 H 5.614819 4.746866 4.107225 4.874293 2.707813 19 H 4.930427 4.552614 4.433563 5.577325 3.454129 11 12 13 14 15 11 H 0.000000 12 C 3.498220 0.000000 13 C 4.661006 1.342840 0.000000 14 H 4.933318 2.141016 1.080129 0.000000 15 H 5.612842 2.135577 1.080638 1.801626 0.000000 16 C 2.191347 1.488347 2.487896 2.774719 3.487657 17 C 2.645149 2.489859 2.950597 2.712498 4.031124 18 H 2.448909 3.489593 4.029522 3.734734 5.110123 19 H 3.725231 2.774819 2.711122 2.098206 3.736079 16 17 18 19 16 C 0.000000 17 C 1.343319 0.000000 18 H 2.137657 1.079538 0.000000 19 H 2.139697 1.080127 1.799826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4597115 0.8700302 0.8231820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0485950607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000208 -0.000053 0.000142 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) = -0.576736147173E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.94D-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 -0.000237700 -0.000145418 0.000443360 2 6 -0.002291896 -0.000553987 0.002613586 3 6 -0.000625576 -0.000200010 0.000687510 4 1 0.000027896 -0.000013591 -0.000030870 5 1 -0.000021118 -0.000006607 0.000022035 6 1 -0.000321480 -0.000036634 0.000395681 7 8 0.002585420 0.000826768 -0.004239787 8 16 0.003701008 -0.000259067 -0.003695721 9 8 0.000713823 0.001169549 0.000065392 10 6 -0.001590421 -0.000274666 0.002050394 11 1 -0.000199299 -0.000030965 0.000233641 12 6 -0.001262350 -0.000306698 0.001378645 13 6 0.000058737 0.000281885 -0.000433230 14 1 0.000127645 0.000030844 -0.000151042 15 1 -0.000006301 0.000037860 -0.000057047 16 6 -0.000995074 -0.000288342 0.001264407 17 6 0.000204526 -0.000205392 -0.000367451 18 1 0.000038458 -0.000012035 -0.000069939 19 1 0.000093702 -0.000013493 -0.000109564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239787 RMS 0.001200933 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 = 0.005818558 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 = 0.30340 NET REACTION COORDINATE UP TO THIS POINT = 3.94363 # 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 0.518509 -0.360074 1.775158 2 6 0 -0.949660 -1.626359 0.306660 3 6 0 0.036303 -1.618834 1.228263 4 1 0 1.332447 -0.405563 2.500639 5 1 0 0.531966 -2.532475 1.550651 6 1 0 -1.262608 -2.548396 -0.185717 7 8 0 0.761326 -0.768819 -1.391770 8 16 0 1.442280 0.361084 -0.872503 9 8 0 2.744883 0.546249 -0.349409 10 6 0 0.006963 0.818284 1.354088 11 1 0 0.391713 1.768320 1.728904 12 6 0 -1.677769 -0.399921 -0.075326 13 6 0 -2.782391 -0.484647 -0.834343 14 1 0 -3.375913 0.368332 -1.129046 15 1 0 -3.167441 -1.419005 -1.217031 16 6 0 -1.156015 0.891154 0.449933 17 6 0 -1.715678 2.077949 0.161885 18 1 0 -1.354664 3.017130 0.553038 19 1 0 -2.578576 2.192942 -0.477566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.432177 0.000000 3 C 1.454679 1.349642 0.000000 4 H 1.091278 3.392919 2.184252 0.000000 5 H 2.184012 2.136300 1.088281 2.463128 0.000000 6 H 3.436009 1.091111 2.133212 4.306106 2.497143 7 O 3.202415 2.558811 2.848290 3.950820 3.438158 8 S 2.895433 3.325919 3.210929 3.460911 3.882400 9 O 3.208106 4.335931 3.809598 3.320196 4.240963 10 C 1.351853 2.826396 2.440540 2.137589 3.397330 11 H 2.132669 3.917385 3.442349 2.491249 4.306772 12 C 2.872197 1.476551 2.474497 3.961948 3.474840 13 C 4.209626 2.442190 3.672296 5.297192 4.568014 14 H 4.912382 3.453512 4.598799 5.995180 5.555805 15 H 4.864233 2.698737 4.035266 5.924283 4.752420 16 C 2.475041 2.530016 2.885734 3.475531 3.972669 17 C 3.679429 3.785451 4.227624 4.574786 5.313811 18 H 4.050662 4.667625 4.887012 4.767446 5.945816 19 H 4.602673 4.225569 4.927178 5.560399 6.009884 6 7 8 9 10 6 H 0.000000 7 O 2.952587 0.000000 8 S 4.031522 1.417750 0.000000 9 O 5.065926 2.598156 1.415870 0.000000 10 C 3.913738 3.260014 2.688285 3.236064 0.000000 11 H 5.003658 4.038848 3.138682 3.369014 1.091369 12 C 2.191002 2.796121 3.308976 4.531027 2.523009 13 C 2.643769 3.598528 4.308661 5.643461 3.777216 14 H 3.723336 4.298707 4.825023 6.172813 4.220458 15 H 2.442851 3.986037 4.953479 6.290514 4.657571 16 C 3.499417 3.134259 2.963267 3.996863 1.474899 17 C 4.661456 4.080867 3.740359 4.743852 2.444504 18 H 5.615098 4.753220 4.112134 4.870929 2.707515 19 H 4.929223 4.556615 4.436098 5.573799 3.453934 11 12 13 14 15 11 H 0.000000 12 C 3.498467 0.000000 13 C 4.660583 1.342935 0.000000 14 H 4.931820 2.141082 1.080135 0.000000 15 H 5.612945 2.135684 1.080620 1.801604 0.000000 16 C 2.191038 1.488288 2.487427 2.773890 3.487326 17 C 2.644337 2.489488 2.949110 2.710291 4.029605 18 H 2.447861 3.489338 4.028111 3.732424 5.108679 19 H 3.724437 2.774201 2.708933 2.095083 3.733595 16 17 18 19 16 C 0.000000 17 C 1.343382 0.000000 18 H 2.137725 1.079534 0.000000 19 H 2.139763 1.080145 1.799831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4520982 0.8639133 0.8198546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5840463947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000160 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) = -0.643195630084E-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=6.92D-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=6.58D-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 -0.000282293 -0.000149600 0.000434603 2 6 -0.002072920 -0.000480488 0.002358465 3 6 -0.000664524 -0.000190411 0.000700305 4 1 0.000017469 -0.000013195 -0.000023360 5 1 -0.000032649 -0.000008489 0.000031595 6 1 -0.000285011 -0.000026501 0.000355726 7 8 0.002456205 0.000755010 -0.003931937 8 16 0.003432415 -0.000194223 -0.003424996 9 8 0.000654007 0.001065129 0.000063703 10 6 -0.001399857 -0.000260711 0.001784408 11 1 -0.000172082 -0.000029636 0.000201681 12 6 -0.001169242 -0.000271531 0.001254808 13 6 0.000039316 0.000219586 -0.000344527 14 1 0.000113615 0.000021570 -0.000129811 15 1 -0.000005038 0.000030350 -0.000047148 16 6 -0.000916302 -0.000252513 0.001143402 17 6 0.000170234 -0.000189659 -0.000277720 18 1 0.000036087 -0.000012499 -0.000059504 19 1 0.000080571 -0.000012189 -0.000089694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003931937 RMS 0.001105115 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 = 0.005947796 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 4.24702 # 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 0.516568 -0.360972 1.778104 2 6 0 -0.962939 -1.629216 0.321632 3 6 0 0.031856 -1.620162 1.233047 4 1 0 1.333995 -0.406775 2.499549 5 1 0 0.529264 -2.533529 1.553741 6 1 0 -1.285110 -2.553325 -0.160864 7 8 0 0.773329 -0.765207 -1.410758 8 16 0 1.450516 0.360664 -0.880797 9 8 0 2.748146 0.551362 -0.349040 10 6 0 -0.001886 0.816612 1.365221 11 1 0 0.379428 1.766572 1.743610 12 6 0 -1.684828 -0.401576 -0.067083 13 6 0 -2.782499 -0.483479 -0.836565 14 1 0 -3.369146 0.371380 -1.139495 15 1 0 -3.167997 -1.417105 -1.220542 16 6 0 -1.161684 0.889256 0.457223 17 6 0 -1.714767 2.077001 0.160280 18 1 0 -1.351909 3.016582 0.548747 19 1 0 -2.573618 2.192468 -0.484535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.432837 0.000000 3 C 1.455195 1.349213 0.000000 4 H 1.091223 3.393168 2.184468 0.000000 5 H 2.184149 2.136011 1.088347 2.462768 0.000000 6 H 3.436867 1.091134 2.132647 4.306412 2.496440 7 O 3.224620 2.600445 2.875836 3.966525 3.460460 8 S 2.909085 3.351153 3.225617 3.468325 3.892561 9 O 3.215126 4.356246 3.820569 3.321492 4.249772 10 C 1.351285 2.827504 2.440589 2.137277 3.397220 11 H 2.132238 3.918590 3.442593 2.491201 4.306898 12 C 2.872719 1.476254 2.474328 3.962439 3.474838 13 C 4.211335 2.442321 3.673681 5.299156 4.569906 14 H 4.914010 3.453565 4.600219 5.997308 5.557843 15 H 4.866551 2.699180 4.037374 5.926869 4.755290 16 C 2.474738 2.529939 2.885069 3.475515 3.972042 17 C 3.679663 3.785146 4.227356 4.575617 5.313605 18 H 4.050975 4.667582 4.886970 4.768552 5.945802 19 H 4.603134 4.224863 4.926939 5.561498 6.009783 6 7 8 9 10 6 H 0.000000 7 O 2.999462 0.000000 8 S 4.061193 1.416696 0.000000 9 O 5.093295 2.600097 1.415265 0.000000 10 C 3.915620 3.287730 2.713292 3.251419 0.000000 11 H 5.005918 4.063877 3.164066 3.386258 1.091330 12 C 2.190570 2.824929 3.327690 4.543001 2.523444 13 C 2.642538 3.612890 4.316590 5.647709 3.777553 14 H 3.722207 4.304127 4.826612 6.170776 4.220222 15 H 2.441142 3.999400 4.960499 6.295644 4.658317 16 C 3.499805 3.157669 2.982162 4.006370 1.474744 17 C 4.661294 4.091080 3.748156 4.743899 2.444264 18 H 5.615326 4.760066 4.117169 4.867627 2.707224 19 H 4.928242 4.561555 4.439164 5.570706 3.453749 11 12 13 14 15 11 H 0.000000 12 C 3.498661 0.000000 13 C 4.660237 1.343015 0.000000 14 H 4.930584 2.141134 1.080142 0.000000 15 H 5.613040 2.135780 1.080604 1.801585 0.000000 16 C 2.190776 1.488229 2.487032 2.773192 3.487046 17 C 2.643663 2.489163 2.947849 2.708418 4.028316 18 H 2.446988 3.489110 4.026923 3.730483 5.107460 19 H 3.723774 2.773676 2.707074 2.092415 3.731489 16 17 18 19 16 C 0.000000 17 C 1.343434 0.000000 18 H 2.137774 1.079530 0.000000 19 H 2.139819 1.080159 1.799835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4445571 0.8577583 0.8164122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1178886122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000182 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) = -0.703938442643E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=8.18D-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=6.69D-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=6.45D-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 -0.000321034 -0.000152794 0.000430003 2 6 -0.001872953 -0.000416271 0.002120299 3 6 -0.000696298 -0.000182405 0.000712627 4 1 0.000008143 -0.000013036 -0.000015972 5 1 -0.000042516 -0.000010097 0.000040488 6 1 -0.000252033 -0.000018492 0.000317805 7 8 0.002339261 0.000689435 -0.003643787 8 16 0.003180166 -0.000134257 -0.003173401 9 8 0.000598501 0.000963729 0.000062503 10 6 -0.001224902 -0.000243248 0.001541367 11 1 -0.000146511 -0.000027394 0.000171759 12 6 -0.001074194 -0.000239683 0.001133299 13 6 0.000014471 0.000165936 -0.000260071 14 1 0.000099832 0.000013823 -0.000110128 15 1 -0.000005411 0.000023711 -0.000036913 16 6 -0.000835442 -0.000221119 0.001023703 17 6 0.000131078 -0.000174215 -0.000193275 18 1 0.000032468 -0.000012756 -0.000048912 19 1 0.000067374 -0.000010866 -0.000071394 ------------------------------------------------------------------- Cartesian Forces: Max 0.003643787 RMS 0.001016496 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 = 0.006002679 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 4.55040 # 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 0.514168 -0.361974 1.781294 2 6 0 -0.976050 -1.631925 0.336343 3 6 0 0.026778 -1.621546 1.238358 4 1 0 1.334852 -0.408058 2.498933 5 1 0 0.525435 -2.534738 1.557807 6 1 0 -1.306955 -2.557881 -0.136638 7 8 0 0.785831 -0.761625 -1.430022 8 16 0 1.458867 0.360372 -0.889207 9 8 0 2.751432 0.556418 -0.348636 10 6 0 -0.010332 0.814903 1.375712 11 1 0 0.368045 1.764746 1.757215 12 6 0 -1.691902 -0.403166 -0.058948 13 6 0 -2.782791 -0.482551 -0.838389 14 1 0 -3.362792 0.374002 -1.149251 15 1 0 -3.168678 -1.415540 -1.223486 16 6 0 -1.167315 0.887426 0.464344 17 6 0 -1.714062 2.076049 0.159114 18 1 0 -1.349253 3.015951 0.544960 19 1 0 -2.569185 2.192012 -0.490564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.433394 0.000000 3 C 1.455626 1.348853 0.000000 4 H 1.091169 3.393363 2.184641 0.000000 5 H 2.184256 2.135768 1.088406 2.462447 0.000000 6 H 3.437580 1.091148 2.132178 4.306636 2.495863 7 O 3.247472 2.642290 2.904459 3.982853 3.484087 8 S 2.923323 3.376395 3.241205 3.476400 3.903951 9 O 3.222638 4.376318 3.832208 3.323486 4.259675 10 C 1.350791 2.828403 2.440599 2.137002 3.397101 11 H 2.131870 3.919546 3.442767 2.491172 4.306983 12 C 2.873139 1.475990 2.474128 3.962829 3.474777 13 C 4.212745 2.442410 3.674761 5.300778 4.571388 14 H 4.915341 3.453587 4.601312 5.999060 5.559428 15 H 4.868476 2.699538 4.039066 5.929014 4.757590 16 C 2.474418 2.529840 2.884422 3.475438 3.971431 17 C 3.679733 3.784856 4.226996 4.576179 5.313289 18 H 4.051079 4.667499 4.886782 4.769304 5.945625 19 H 4.603396 4.224257 4.926603 5.562280 6.009548 6 7 8 9 10 6 H 0.000000 7 O 3.046167 0.000000 8 S 4.090518 1.415745 0.000000 9 O 5.119991 2.601964 1.414699 0.000000 10 C 3.917155 3.315337 2.737701 3.266119 0.000000 11 H 5.007735 4.088469 3.188372 3.402235 1.091291 12 C 2.190209 2.854382 3.346590 4.554989 2.523810 13 C 2.641504 3.628082 4.324900 5.652162 3.777851 14 H 3.721262 4.310401 4.828685 6.169115 4.220049 15 H 2.439712 4.013528 4.967875 6.300927 4.658954 16 C 3.500116 3.181630 3.001119 4.015853 1.474605 17 C 4.661170 4.102099 3.756329 4.744231 2.444033 18 H 5.615511 4.767517 4.122436 4.864507 2.706930 19 H 4.927471 4.567569 4.442863 5.568148 3.453570 11 12 13 14 15 11 H 0.000000 12 C 3.498810 0.000000 13 C 4.659965 1.343083 0.000000 14 H 4.929590 2.141174 1.080148 0.000000 15 H 5.613128 2.135865 1.080591 1.801569 0.000000 16 C 2.190556 1.488170 2.486707 2.772618 3.486814 17 C 2.643105 2.488885 2.946799 2.706860 4.027242 18 H 2.446260 3.488907 4.025941 3.728885 5.106449 19 H 3.723223 2.773241 2.705530 2.090177 3.729744 16 17 18 19 16 C 0.000000 17 C 1.343474 0.000000 18 H 2.137807 1.079527 0.000000 19 H 2.139868 1.080169 1.799839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4370984 0.8515646 0.8128433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6499675920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000207 Rot= 1.000000 0.000072 0.000052 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) = -0.759431701613E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=2.73D-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 -0.000353147 -0.000155234 0.000428301 2 6 -0.001689933 -0.000359973 0.001898659 3 6 -0.000719414 -0.000175443 0.000722870 4 1 -0.000000026 -0.000013046 -0.000008826 5 1 -0.000050702 -0.000011404 0.000048461 6 1 -0.000222366 -0.000012359 0.000282099 7 8 0.002229755 0.000629277 -0.003372152 8 16 0.002945762 -0.000081018 -0.002941925 9 8 0.000546983 0.000867344 0.000061817 10 6 -0.001065849 -0.000223839 0.001321753 11 1 -0.000122940 -0.000024567 0.000144243 12 6 -0.000979832 -0.000211034 0.001016961 13 6 -0.000013835 0.000121251 -0.000182162 14 1 0.000086471 0.000007619 -0.000092114 15 1 -0.000006951 0.000018065 -0.000027006 16 6 -0.000755371 -0.000194068 0.000908991 17 6 0.000088980 -0.000159213 -0.000116340 18 1 0.000027962 -0.000012750 -0.000038711 19 1 0.000054456 -0.000009609 -0.000054919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372152 RMS 0.000934945 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 = 0.005972966 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 4.85378 # 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 0.511294 -0.363081 1.784765 2 6 0 -0.988970 -1.634490 0.350745 3 6 0 0.021054 -1.622993 1.244224 4 1 0 1.334982 -0.409424 2.498857 5 1 0 0.520459 -2.536106 1.562911 6 1 0 -1.328089 -2.562073 -0.113156 7 8 0 0.798855 -0.758076 -1.449533 8 16 0 1.467336 0.360211 -0.897742 9 8 0 2.754736 0.561394 -0.348192 10 6 0 -0.018347 0.813172 1.385533 11 1 0 0.357645 1.762878 1.769616 12 6 0 -1.698947 -0.404690 -0.050971 13 6 0 -2.783315 -0.481846 -0.839776 14 1 0 -3.356924 0.376224 -1.158238 15 1 0 -3.169585 -1.414290 -1.225777 16 6 0 -1.172869 0.885665 0.471246 17 6 0 -1.713623 2.075090 0.158420 18 1 0 -1.346805 3.015236 0.541755 19 1 0 -2.565376 2.191564 -0.495589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.433862 0.000000 3 C 1.455987 1.348548 0.000000 4 H 1.091117 3.393512 2.184779 0.000000 5 H 2.184339 2.135563 1.088458 2.462157 0.000000 6 H 3.438168 1.091154 2.131792 4.306792 2.495396 7 O 3.270993 2.684291 2.934175 3.999847 3.509090 8 S 2.938199 3.401616 3.257737 3.485217 3.916636 9 O 3.230664 4.396107 3.844523 3.326240 4.270692 10 C 1.350362 2.829124 2.440577 2.136757 3.396974 11 H 2.131558 3.920290 3.442884 2.491160 4.307028 12 C 2.873468 1.475755 2.473902 3.963126 3.474667 13 C 4.213878 2.442458 3.675561 5.302083 4.572505 14 H 4.916396 3.453579 4.602111 6.000464 5.560613 15 H 4.870038 2.699814 4.040376 5.930749 4.759377 16 C 2.474086 2.529727 2.883801 3.475310 3.970844 17 C 3.679665 3.784586 4.226569 4.576510 5.312894 18 H 4.051004 4.667385 4.886478 4.769751 5.945320 19 H 4.603490 4.223746 4.926196 5.562790 6.009214 6 7 8 9 10 6 H 0.000000 7 O 3.092604 0.000000 8 S 4.119432 1.414888 0.000000 9 O 5.145945 2.603733 1.414171 0.000000 10 C 3.918389 3.342789 2.761480 3.280119 0.000000 11 H 5.009165 4.112517 3.211493 3.416829 1.091252 12 C 2.189910 2.884419 3.365627 4.566941 2.524113 13 C 2.640644 3.644179 4.333642 5.656855 3.778110 14 H 3.720478 4.317637 4.831315 6.167889 4.219928 15 H 2.438532 4.028548 4.975691 6.306431 4.659488 16 C 3.500359 3.206084 3.020086 4.025260 1.474482 17 C 4.661080 4.113987 3.764942 4.744909 2.443809 18 H 5.615660 4.775664 4.128038 4.861685 2.706631 19 H 4.926885 4.574761 4.447286 5.566217 3.453396 11 12 13 14 15 11 H 0.000000 12 C 3.498922 0.000000 13 C 4.659757 1.343138 0.000000 14 H 4.928809 2.141204 1.080153 0.000000 15 H 5.613210 2.135940 1.080580 1.801555 0.000000 16 C 2.190374 1.488114 2.486443 2.772155 3.486625 17 C 2.642646 2.488648 2.945939 2.705582 4.026363 18 H 2.445648 3.488728 4.025143 3.727592 5.105624 19 H 3.722765 2.772890 2.704271 2.088327 3.728327 16 17 18 19 16 C 0.000000 17 C 1.343505 0.000000 18 H 2.137826 1.079526 0.000000 19 H 2.139911 1.080175 1.799843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4297345 0.8453347 0.8091381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1803810651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.810129586279E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=2.25D-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=6.15D-08 Max=6.04D-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 -0.000378267 -0.000156790 0.000428038 2 6 -0.001522246 -0.000310593 0.001693293 3 6 -0.000732990 -0.000168969 0.000729275 4 1 -0.000007013 -0.000013146 -0.000002080 5 1 -0.000057206 -0.000012357 0.000055251 6 1 -0.000195805 -0.000007833 0.000248767 7 8 0.002123791 0.000573731 -0.003114035 8 16 0.002729592 -0.000035468 -0.002730592 9 8 0.000499041 0.000777224 0.000061511 10 6 -0.000922845 -0.000203746 0.001125812 11 1 -0.000101649 -0.000021482 0.000119408 12 6 -0.000888182 -0.000185412 0.000907689 13 6 -0.000043577 0.000085187 -0.000112435 14 1 0.000073707 0.000002872 -0.000075854 15 1 -0.000009198 0.000013431 -0.000017895 16 6 -0.000678304 -0.000170981 0.000801808 17 6 0.000046052 -0.000144737 -0.000048294 18 1 0.000022937 -0.000012471 -0.000029272 19 1 0.000042160 -0.000008459 -0.000040395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114035 RMS 0.000860104 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 = 0.005861436 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 = 0.30337 NET REACTION COORDINATE UP TO THIS POINT = 5.15715 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507942 -0.364292 1.788546 2 6 0 -1.001668 -1.636918 0.364790 3 6 0 0.014689 -1.624508 1.250653 4 1 0 1.334366 -0.410886 2.499376 5 1 0 0.514344 -2.537631 1.569081 6 1 0 -1.348461 -2.565913 -0.090532 7 8 0 0.812396 -0.754572 -1.469239 8 16 0 1.475926 0.360183 -0.906415 9 8 0 2.758057 0.566273 -0.347702 10 6 0 -0.025912 0.811433 1.394668 11 1 0 0.348281 1.760998 1.780744 12 6 0 -1.705928 -0.406146 -0.043196 13 6 0 -2.784111 -0.481343 -0.840698 14 1 0 -3.351612 0.378079 -1.166391 15 1 0 -3.170803 -1.413328 -1.227362 16 6 0 -1.178317 0.883975 0.477895 17 6 0 -1.713501 2.074124 0.158219 18 1 0 -1.344664 3.014444 0.539183 19 1 0 -2.562272 2.191113 -0.499569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.434252 0.000000 3 C 1.456287 1.348292 0.000000 4 H 1.091066 3.393622 2.184887 0.000000 5 H 2.184401 2.135391 1.088506 2.461895 0.000000 6 H 3.438648 1.091153 2.131478 4.306892 2.495026 7 O 3.295175 2.726358 2.964952 4.017522 3.535467 8 S 2.953755 3.426784 3.275233 3.494853 3.930654 9 O 3.239216 4.415566 3.857502 3.329803 4.282817 10 C 1.349988 2.829695 2.440532 2.136539 3.396840 11 H 2.131293 3.920857 3.442953 2.491160 4.307039 12 C 2.873717 1.475545 2.473656 3.963342 3.474518 13 C 4.214764 2.442469 3.676120 5.303104 4.573310 14 H 4.917207 3.453543 4.602656 6.001558 5.561455 15 H 4.871278 2.700016 4.041351 5.932117 4.760721 16 C 2.473751 2.529604 2.883211 3.475144 3.970286 17 C 3.679490 3.784338 4.226101 4.576656 5.312449 18 H 4.050792 4.667250 4.886093 4.769952 5.944925 19 H 4.603453 4.223319 4.925746 5.563080 6.008819 6 7 8 9 10 6 H 0.000000 7 O 3.138645 0.000000 8 S 4.147874 1.414115 0.000000 9 O 5.171094 2.605393 1.413680 0.000000 10 C 3.919365 3.370029 2.784623 3.293393 0.000000 11 H 5.010266 4.135926 3.233371 3.429966 1.091214 12 C 2.189661 2.914954 3.384760 4.578808 2.524363 13 C 2.639938 3.661226 4.342856 5.661816 3.778332 14 H 3.719836 4.325919 4.834566 6.167148 4.219846 15 H 2.437574 4.044544 4.984018 6.312210 4.659930 16 C 3.500541 3.230960 3.039025 4.034548 1.474372 17 C 4.661017 4.126778 3.774054 4.745988 2.443594 18 H 5.615776 4.784574 4.134076 4.859261 2.706330 19 H 4.926454 4.583198 4.452514 5.564986 3.453227 11 12 13 14 15 11 H 0.000000 12 C 3.499006 0.000000 13 C 4.659606 1.343184 0.000000 14 H 4.928211 2.141227 1.080157 0.000000 15 H 5.613287 2.136006 1.080571 1.801540 0.000000 16 C 2.190225 1.488060 2.486233 2.771789 3.486474 17 C 2.642268 2.488447 2.945243 2.704545 4.025653 18 H 2.445130 3.488569 4.024501 3.726558 5.104961 19 H 3.722384 2.772609 2.703258 2.086816 3.727195 16 17 18 19 16 C 0.000000 17 C 1.343529 0.000000 18 H 2.137832 1.079525 0.000000 19 H 2.139948 1.080178 1.799847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4224794 0.8390743 0.8052897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7094727821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000043 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) = -0.856460840930E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.99D-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=2.52D-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 -0.000396362 -0.000157155 0.000427754 2 6 -0.001368658 -0.000267361 0.001504103 3 6 -0.000736713 -0.000162471 0.000730236 4 1 -0.000012832 -0.000013258 0.000004107 5 1 -0.000062049 -0.000012905 0.000060628 6 1 -0.000172127 -0.000004651 0.000217947 7 8 0.002018528 0.000521873 -0.002867157 8 16 0.002531403 0.000002337 -0.002538611 9 8 0.000454197 0.000694004 0.000061291 10 6 -0.000795887 -0.000183966 0.000953509 11 1 -0.000082845 -0.000018441 0.000097433 12 6 -0.000800810 -0.000162589 0.000806656 13 6 -0.000072833 0.000056943 -0.000051901 14 1 0.000061715 -0.000000558 -0.000061409 15 1 -0.000011752 0.000009755 -0.000009866 16 6 -0.000605879 -0.000151331 0.000703750 17 6 0.000004355 -0.000130857 0.000010204 18 1 0.000017728 -0.000011947 -0.000020808 19 1 0.000030824 -0.000007422 -0.000027867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867157 RMS 0.000791478 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 = 0.005681194 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 = 0.30337 NET REACTION COORDINATE UP TO THIS POINT = 5.46053 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504117 -0.365602 1.792662 2 6 0 -1.014116 -1.639212 0.378430 3 6 0 0.007709 -1.626090 1.257638 4 1 0 1.332996 -0.412449 2.500534 5 1 0 0.507131 -2.539306 1.576311 6 1 0 -1.368028 -2.569416 -0.068862 7 8 0 0.826431 -0.751125 -1.489069 8 16 0 1.484643 0.360284 -0.915239 9 8 0 2.761386 0.571041 -0.347160 10 6 0 -0.033025 0.809698 1.403123 11 1 0 0.339965 1.759132 1.790577 12 6 0 -1.712816 -0.407534 -0.035655 13 6 0 -2.785211 -0.481016 -0.841144 14 1 0 -3.346908 0.379608 -1.173666 15 1 0 -3.172397 -1.412616 -1.228220 16 6 0 -1.183636 0.882356 0.484266 17 6 0 -1.713738 2.073152 0.158518 18 1 0 -1.342915 3.013583 0.537273 19 1 0 -2.559931 2.190652 -0.502494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.434578 0.000000 3 C 1.456538 1.348075 0.000000 4 H 1.091016 3.393701 2.184971 0.000000 5 H 2.184446 2.135247 1.088548 2.461658 0.000000 6 H 3.439039 1.091147 2.131224 4.306951 2.494738 7 O 3.319980 2.768368 2.996709 4.035869 3.563158 8 S 2.970028 3.451863 3.293692 3.505369 3.946007 9 O 3.248292 4.434650 3.871111 3.334203 4.296006 10 C 1.349663 2.830141 2.440469 2.136344 3.396703 11 H 2.131066 3.921281 3.442985 2.491167 4.307020 12 C 2.873898 1.475357 2.473396 3.963489 3.474341 13 C 4.215440 2.442448 3.676477 5.303879 4.573856 14 H 4.917808 3.453484 4.602990 6.002382 5.562018 15 H 4.872239 2.700156 4.042045 5.933169 4.761695 16 C 2.473420 2.529475 2.882656 3.474951 3.969763 17 C 3.679243 3.784109 4.225617 4.576663 5.311983 18 H 4.050484 4.667103 4.885661 4.769968 5.944480 19 H 4.603321 4.222965 4.925278 5.563200 6.008394 6 7 8 9 10 6 H 0.000000 7 O 3.184150 0.000000 8 S 4.175790 1.413420 0.000000 9 O 5.195380 2.606939 1.413225 0.000000 10 C 3.920125 3.396999 2.807149 3.305931 0.000000 11 H 5.011095 4.158620 3.253998 3.441622 1.091177 12 C 2.189455 2.945885 3.403961 4.590547 2.524566 13 C 2.639364 3.679228 4.352576 5.667061 3.778519 14 H 3.719314 4.335296 4.838495 6.166929 4.219792 15 H 2.436810 4.061555 4.992910 6.318302 4.660290 16 C 3.500668 3.256175 3.057921 4.043685 1.474274 17 C 4.660971 4.140476 3.783717 4.747503 2.443391 18 H 5.615862 4.794283 4.140636 4.857316 2.706034 19 H 4.926146 4.592910 4.458607 5.564502 3.453066 11 12 13 14 15 11 H 0.000000 12 C 3.499068 0.000000 13 C 4.659500 1.343221 0.000000 14 H 4.927764 2.141242 1.080161 0.000000 15 H 5.613359 2.136065 1.080564 1.801526 0.000000 16 C 2.190101 1.488007 2.486069 2.771505 3.486355 17 C 2.641954 2.488274 2.944682 2.703710 4.025084 18 H 2.444689 3.488426 4.023987 3.725738 5.104430 19 H 3.722067 2.772384 2.702451 2.085589 3.726302 16 17 18 19 16 C 0.000000 17 C 1.343546 0.000000 18 H 2.137829 1.079526 0.000000 19 H 2.139982 1.080178 1.799850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4153473 0.8327920 0.8012936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2377851383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000291 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) = -0.898820933622E-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=5.79D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-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 -0.000407689 -0.000155944 0.000426193 2 6 -0.001228179 -0.000229664 0.001331088 3 6 -0.000730861 -0.000155555 0.000724497 4 1 -0.000017530 -0.000013309 0.000009580 5 1 -0.000065292 -0.000013019 0.000064441 6 1 -0.000151092 -0.000002530 0.000189754 7 8 0.001912268 0.000472869 -0.002630129 8 16 0.002350393 0.000032898 -0.002364745 9 8 0.000412073 0.000617855 0.000060855 10 6 -0.000684765 -0.000165261 0.000804453 11 1 -0.000066635 -0.000015684 0.000078399 12 6 -0.000718910 -0.000142344 0.000714471 13 6 -0.000099958 0.000035539 -0.000001018 14 1 0.000050660 -0.000002874 -0.000048791 15 1 -0.000014279 0.000006935 -0.000003070 16 6 -0.000539295 -0.000134531 0.000615733 17 6 -0.000034250 -0.000117651 0.000058997 18 1 0.000012628 -0.000011229 -0.000013417 19 1 0.000020713 -0.000006500 -0.000017290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630129 RMS 0.000728530 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 = 0.005456471 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 = 0.30337 NET REACTION COORDINATE UP TO THIS POINT = 5.76390 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499834 -0.367007 1.797122 2 6 0 -1.026288 -1.641378 0.391626 3 6 0 0.000154 -1.627735 1.265149 4 1 0 1.330882 -0.414116 2.502352 5 1 0 0.498887 -2.541117 1.584554 6 1 0 -1.386762 -2.572598 -0.048222 7 8 0 0.840918 -0.747755 -1.508934 8 16 0 1.493492 0.360511 -0.924233 9 8 0 2.764718 0.575687 -0.346566 10 6 0 -0.039699 0.807975 1.410923 11 1 0 0.332671 1.757298 1.799145 12 6 0 -1.719587 -0.408854 -0.028372 13 6 0 -2.786634 -0.480836 -0.841118 14 1 0 -3.342850 0.380854 -1.180043 15 1 0 -3.174407 -1.412114 -1.228360 16 6 0 -1.188817 0.880806 0.490355 17 6 0 -1.714363 2.072176 0.159313 18 1 0 -1.341621 3.012666 0.536036 19 1 0 -2.558380 2.190174 -0.504385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.434849 0.000000 3 C 1.456747 1.347891 0.000000 4 H 1.090967 3.393757 2.185035 0.000000 5 H 2.184478 2.135126 1.088586 2.461443 0.000000 6 H 3.439356 1.091136 2.131020 4.306978 2.494518 7 O 3.345342 2.810187 3.029322 4.054848 3.592047 8 S 2.987041 3.476828 3.313092 3.516813 3.962663 9 O 3.257878 4.453316 3.885294 3.339450 4.310183 10 C 1.349380 2.830487 2.440394 2.136169 3.396563 11 H 2.130872 3.921591 3.442988 2.491177 4.306976 12 C 2.874024 1.475188 2.473132 3.963579 3.474148 13 C 4.215939 2.442404 3.676673 5.304449 4.574199 14 H 4.918234 3.453408 4.603159 6.002981 5.562360 15 H 4.872971 2.700247 4.042514 5.933957 4.762376 16 C 2.473099 2.529343 2.882141 3.474743 3.969279 17 C 3.678954 3.783901 4.225138 4.576571 5.311522 18 H 4.050121 4.666949 4.885211 4.769854 5.944019 19 H 4.603127 4.222669 4.924812 5.563197 6.007966 6 7 8 9 10 6 H 0.000000 7 O 3.228977 0.000000 8 S 4.203140 1.412792 0.000000 9 O 5.218763 2.608371 1.412804 0.000000 10 C 3.920709 3.423646 2.829109 3.317752 0.000000 11 H 5.011708 4.180549 3.273425 3.451830 1.091141 12 C 2.189282 2.977097 3.423210 4.602126 2.524731 13 C 2.638901 3.698157 4.362827 5.672595 3.778674 14 H 3.718895 4.345785 4.843146 6.167255 4.219756 15 H 2.436211 4.079576 5.002397 6.324723 4.660580 16 C 3.500750 3.281645 3.076775 4.052649 1.474185 17 C 4.660936 4.155060 3.793970 4.749480 2.443201 18 H 5.615921 4.804804 4.147792 4.855911 2.705751 19 H 4.925928 4.603887 4.465603 5.564786 3.452917 11 12 13 14 15 11 H 0.000000 12 C 3.499114 0.000000 13 C 4.659431 1.343252 0.000000 14 H 4.927435 2.141253 1.080164 0.000000 15 H 5.613427 2.136119 1.080557 1.801511 0.000000 16 C 2.189999 1.487958 2.485942 2.771288 3.486264 17 C 2.641694 2.488125 2.944231 2.703038 4.024630 18 H 2.444309 3.488297 4.023577 3.725088 5.104007 19 H 3.721802 2.772202 2.701810 2.084597 3.725602 16 17 18 19 16 C 0.000000 17 C 1.343559 0.000000 18 H 2.137817 1.079527 0.000000 19 H 2.140013 1.080177 1.799854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4083514 0.8264987 0.7971475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7659861950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.937568525143E-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=5.59D-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 -0.000412741 -0.000152909 0.000422423 2 6 -0.001100022 -0.000196942 0.001174138 3 6 -0.000716120 -0.000147940 0.000711369 4 1 -0.000021180 -0.000013244 0.000014241 5 1 -0.000067031 -0.000012708 0.000066617 6 1 -0.000132480 -0.000001223 0.000164272 7 8 0.001804318 0.000425927 -0.002402556 8 16 0.002185540 0.000057164 -0.002207392 9 8 0.000372341 0.000548635 0.000059895 10 6 -0.000589015 -0.000148116 0.000677794 11 1 -0.000053047 -0.000013371 0.000062308 12 6 -0.000643374 -0.000124433 0.000631384 13 6 -0.000123626 0.000019891 0.000040253 14 1 0.000040681 -0.000004287 -0.000037959 15 1 -0.000016526 0.000004851 0.000002447 16 6 -0.000479279 -0.000120015 0.000538095 17 6 -0.000068347 -0.000105225 0.000098384 18 1 0.000007875 -0.000010377 -0.000007120 19 1 0.000012033 -0.000005677 -0.000008591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402556 RMS 0.000670732 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 = 0.005214010 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 = 0.30337 NET REACTION COORDINATE UP TO THIS POINT = 6.06727 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495115 -0.368497 1.801929 2 6 0 -1.038162 -1.643420 0.404351 3 6 0 -0.007919 -1.629433 1.273141 4 1 0 1.328050 -0.415884 2.504836 5 1 0 0.489710 -2.543045 1.593727 6 1 0 -1.404650 -2.575482 -0.028659 7 8 0 0.855807 -0.744483 -1.528742 8 16 0 1.502484 0.360856 -0.933419 9 8 0 2.768043 0.580203 -0.345916 10 6 0 -0.045969 0.806269 1.418119 11 1 0 0.326331 1.755505 1.806527 12 6 0 -1.726230 -0.410107 -0.021357 13 6 0 -2.788390 -0.480774 -0.840635 14 1 0 -3.339456 0.381861 -1.185524 15 1 0 -3.176853 -1.411782 -1.227819 16 6 0 -1.193860 0.879323 0.496168 17 6 0 -1.715388 2.071200 0.160589 18 1 0 -1.340822 3.011704 0.535468 19 1 0 -2.557617 2.189678 -0.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435076 0.000000 3 C 1.456922 1.347736 0.000000 4 H 1.090919 3.393795 2.185083 0.000000 5 H 2.184498 2.135025 1.088621 2.461249 0.000000 6 H 3.439614 1.091123 2.130856 4.306984 2.494351 7 O 3.371177 2.851675 3.062630 4.074401 3.621969 8 S 3.004809 3.501661 3.333388 3.529214 3.980554 9 O 3.267947 4.471532 3.899975 3.345528 4.325239 10 C 1.349133 2.830751 2.440310 2.136011 3.396423 11 H 2.130703 3.921815 3.442969 2.491187 4.306914 12 C 2.874106 1.475035 2.472868 3.963624 3.473948 13 C 4.216297 2.442343 3.676750 5.304854 4.574387 14 H 4.918522 3.453320 4.603203 6.003397 5.562537 15 H 4.873517 2.700303 4.042810 5.934533 4.762831 16 C 2.472793 2.529210 2.881666 3.474528 3.968834 17 C 3.678647 3.783710 4.224678 4.576417 5.311082 18 H 4.049735 4.666795 4.884767 4.769659 5.943567 19 H 4.602900 4.222420 4.924366 5.563111 6.007555 6 7 8 9 10 6 H 0.000000 7 O 3.272991 0.000000 8 S 4.229905 1.412224 0.000000 9 O 5.241218 2.609697 1.412413 0.000000 10 C 3.921151 3.449931 2.850585 3.328902 0.000000 11 H 5.012150 4.201702 3.291760 3.460680 1.091108 12 C 2.189136 3.008476 3.442505 4.613518 2.524865 13 C 2.638531 3.717957 4.373620 5.678413 3.778800 14 H 3.718560 4.357371 4.848545 6.168130 4.219732 15 H 2.435751 4.098559 5.012496 6.331472 4.660813 16 C 3.500793 3.307286 3.095610 4.061435 1.474105 17 C 4.660904 4.170486 3.804843 4.751923 2.443029 18 H 5.615956 4.816127 4.155600 4.855080 2.705487 19 H 4.925775 4.616083 4.473512 5.565830 3.452780 11 12 13 14 15 11 H 0.000000 12 C 3.499149 0.000000 13 C 4.659388 1.343277 0.000000 14 H 4.927196 2.141260 1.080167 0.000000 15 H 5.613489 2.136167 1.080551 1.801495 0.000000 16 C 2.189912 1.487911 2.485846 2.771126 3.486195 17 C 2.641474 2.487992 2.943867 2.702497 4.024267 18 H 2.443977 3.488177 4.023247 3.724571 5.103667 19 H 3.721578 2.772052 2.701301 2.083795 3.725054 16 17 18 19 16 C 0.000000 17 C 1.343568 0.000000 18 H 2.137801 1.079528 0.000000 19 H 2.140041 1.080175 1.799858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4015024 0.8202062 0.7928518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2947842427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000345 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) = -0.973025652746E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 -0.000412169 -0.000147965 0.000415887 2 6 -0.000983514 -0.000168662 0.001032991 3 6 -0.000693558 -0.000139522 0.000690767 4 1 -0.000023876 -0.000013026 0.000018028 5 1 -0.000067388 -0.000012023 0.000067192 6 1 -0.000116061 -0.000000493 0.000141515 7 8 0.001694904 0.000380520 -0.002184841 8 16 0.002035588 0.000076162 -0.002064832 9 8 0.000334792 0.000485988 0.000058174 10 6 -0.000507950 -0.000132772 0.000572296 11 1 -0.000041989 -0.000011564 0.000049066 12 6 -0.000574716 -0.000108617 0.000557306 13 6 -0.000142947 0.000008946 0.000072375 14 1 0.000031875 -0.000005003 -0.000028832 15 1 -0.000018318 0.000003372 0.000006716 16 6 -0.000426215 -0.000107278 0.000470758 17 6 -0.000096966 -0.000093665 0.000128954 18 1 0.000003637 -0.000009452 -0.000001893 19 1 0.000004870 -0.000004947 -0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184841 RMS 0.000617614 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 = 0.004980649 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 6.37065 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489989 -0.370063 1.807076 2 6 0 -1.049726 -1.645344 0.416588 3 6 0 -0.016443 -1.631172 1.281549 4 1 0 1.324536 -0.417745 2.507974 5 1 0 0.479718 -2.545063 1.603714 6 1 0 -1.421698 -2.578089 -0.010192 7 8 0 0.871036 -0.741337 -1.548395 8 16 0 1.511630 0.361312 -0.942820 9 8 0 2.771353 0.584585 -0.345215 10 6 0 -0.051883 0.804585 1.424781 11 1 0 0.320839 1.753759 1.812847 12 6 0 -1.732740 -0.411293 -0.014609 13 6 0 -2.790475 -0.480802 -0.839726 14 1 0 -3.336725 0.382672 -1.190137 15 1 0 -3.179727 -1.411579 -1.226656 16 6 0 -1.198778 0.877903 0.501729 17 6 0 -1.716811 2.070228 0.162323 18 1 0 -1.340537 3.010710 0.535548 19 1 0 -2.557608 2.189169 -0.505273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435267 0.000000 3 C 1.457068 1.347603 0.000000 4 H 1.090871 3.393820 2.185119 0.000000 5 H 2.184510 2.134939 1.088651 2.461074 0.000000 6 H 3.439824 1.091109 2.130726 4.306977 2.494227 7 O 3.397386 2.892700 3.096451 4.094449 3.652718 8 S 3.023340 3.526358 3.354522 3.542586 3.999586 9 O 3.278464 4.489273 3.915066 3.352407 4.341038 10 C 1.348916 2.830953 2.440222 2.135867 3.396286 11 H 2.130555 3.921974 3.442933 2.491192 4.306837 12 C 2.874155 1.474897 2.472612 3.963636 3.473747 13 C 4.216547 2.442271 3.676740 5.305129 4.574465 14 H 4.918703 3.453227 4.603159 6.003670 5.562596 15 H 4.873921 2.700333 4.042979 5.934943 4.763120 16 C 2.472507 2.529079 2.881232 3.474312 3.968428 17 C 3.678342 3.783534 4.224249 4.576230 5.310674 18 H 4.049350 4.666643 4.884343 4.769422 5.943140 19 H 4.602660 4.222205 4.923947 5.562976 6.007173 6 7 8 9 10 6 H 0.000000 7 O 3.316075 0.000000 8 S 4.256088 1.411707 0.000000 9 O 5.262739 2.610923 1.412050 0.000000 10 C 3.921483 3.475836 2.871689 3.339453 0.000000 11 H 5.012465 4.222105 3.309168 3.468316 1.091076 12 C 2.189012 3.039915 3.461854 4.624709 2.524972 13 C 2.638236 3.738549 4.384962 5.684498 3.778902 14 H 3.718293 4.370011 4.854706 6.169544 4.219715 15 H 2.435404 4.118424 5.023200 6.338530 4.660999 16 C 3.500805 3.333028 3.114466 4.070048 1.474032 17 C 4.660870 4.186694 3.816355 4.754824 2.442875 18 H 5.615967 4.828222 4.164101 4.854839 2.705245 19 H 4.925661 4.629424 4.482322 5.567597 3.452657 11 12 13 14 15 11 H 0.000000 12 C 3.499176 0.000000 13 C 4.659364 1.343299 0.000000 14 H 4.927023 2.141264 1.080169 0.000000 15 H 5.613546 2.136212 1.080545 1.801478 0.000000 16 C 2.189838 1.487867 2.485775 2.771007 3.486144 17 C 2.641287 2.487872 2.943571 2.702057 4.023974 18 H 2.443683 3.488065 4.022978 3.724155 5.103393 19 H 3.721387 2.771923 2.700894 2.083144 3.724622 16 17 18 19 16 C 0.000000 17 C 1.343575 0.000000 18 H 2.137780 1.079530 0.000000 19 H 2.140067 1.080172 1.799861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3948080 0.8139264 0.7884082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8248503794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.100548072995E-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=1.45D-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=4.69D-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 -0.000406739 -0.000141231 0.000406453 2 6 -0.000878001 -0.000144301 0.000907088 3 6 -0.000664477 -0.000130328 0.000663223 4 1 -0.000025727 -0.000012643 0.000020940 5 1 -0.000066520 -0.000011047 0.000066297 6 1 -0.000101612 -0.000000149 0.000121434 7 8 0.001584894 0.000336353 -0.001977965 8 16 0.001899222 0.000090860 -0.001935321 9 8 0.000299284 0.000429466 0.000055534 10 6 -0.000440603 -0.000119240 0.000486282 11 1 -0.000033292 -0.000010239 0.000038514 12 6 -0.000513164 -0.000094662 0.000491958 13 6 -0.000157436 0.000001743 0.000096119 14 1 0.000024283 -0.000005211 -0.000021278 15 1 -0.000019563 0.000002373 0.000009824 16 6 -0.000380128 -0.000095919 0.000413311 17 6 -0.000119658 -0.000083021 0.000151503 18 1 0.000000008 -0.000008505 0.000002346 19 1 -0.000000771 -0.000004300 0.000003737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977965 RMS 0.000568781 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 = 0.004781146 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 6.67403 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484487 -0.371689 1.812549 2 6 0 -1.060974 -1.647153 0.428332 3 6 0 -0.025341 -1.632935 1.290302 4 1 0 1.320385 -0.419687 2.511740 5 1 0 0.469047 -2.547144 1.614376 6 1 0 -1.437922 -2.580442 0.007185 7 8 0 0.886546 -0.738347 -1.567806 8 16 0 1.520941 0.361872 -0.952462 9 8 0 2.774639 0.588828 -0.344464 10 6 0 -0.057507 0.802925 1.430999 11 1 0 0.316057 1.752056 1.818271 12 6 0 -1.739121 -0.412414 -0.008116 13 6 0 -2.792873 -0.480894 -0.838428 14 1 0 -3.334636 0.383329 -1.193926 15 1 0 -3.183003 -1.411469 -1.224944 16 6 0 -1.203592 0.876545 0.507072 17 6 0 -1.718619 2.069267 0.164484 18 1 0 -1.340766 3.009696 0.536246 19 1 0 -2.558296 2.188651 -0.504435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435429 0.000000 3 C 1.457191 1.347490 0.000000 4 H 1.090824 3.393837 2.185145 0.000000 5 H 2.184516 2.134865 1.088679 2.460916 0.000000 6 H 3.439998 1.091093 2.130621 4.306961 2.494134 7 O 3.423870 2.933143 3.130592 4.114906 3.684065 8 S 3.042636 3.550924 3.376423 3.556930 4.019641 9 O 3.289391 4.506524 3.930468 3.360039 4.357422 10 C 1.348724 2.831107 2.440131 2.135735 3.396151 11 H 2.130421 3.922087 3.442886 2.491192 4.306750 12 C 2.874180 1.474771 2.472368 3.963622 3.473551 13 C 4.216716 2.442195 3.676673 5.305305 4.574468 14 H 4.918806 3.453131 4.603058 6.003833 5.562575 15 H 4.874217 2.700347 4.043061 5.935229 4.763294 16 C 2.472240 2.528950 2.880836 3.474100 3.968059 17 C 3.678052 3.783370 4.223855 4.576030 5.310303 18 H 4.048983 4.666494 4.883949 4.769168 5.942748 19 H 4.602422 4.222016 4.923562 5.562815 6.006823 6 7 8 9 10 6 H 0.000000 7 O 3.358133 0.000000 8 S 4.281706 1.411236 0.000000 9 O 5.283332 2.612059 1.411711 0.000000 10 C 3.921730 3.501369 2.892561 3.349501 0.000000 11 H 5.012686 4.241825 3.325856 3.474931 1.091045 12 C 2.188904 3.071317 3.481280 4.635692 2.525060 13 C 2.638002 3.759840 4.396846 5.690826 3.778984 14 H 3.718081 4.383642 4.861625 6.171471 4.219700 15 H 2.435148 4.139067 5.034488 6.345859 4.661148 16 C 3.500793 3.358820 3.133402 4.078507 1.473965 17 C 4.660829 4.203618 3.828513 4.758161 2.442740 18 H 5.615958 4.841051 4.173318 4.855183 2.705028 19 H 4.925570 4.643814 4.491996 5.570029 3.452549 11 12 13 14 15 11 H 0.000000 12 C 3.499197 0.000000 13 C 4.659353 1.343317 0.000000 14 H 4.926897 2.141266 1.080170 0.000000 15 H 5.613597 2.136253 1.080539 1.801459 0.000000 16 C 2.189772 1.487825 2.485724 2.770921 3.486108 17 C 2.641126 2.487760 2.943327 2.701698 4.023736 18 H 2.443422 3.487958 4.022756 3.723818 5.103168 19 H 3.721221 2.771808 2.700565 2.082616 3.724279 16 17 18 19 16 C 0.000000 17 C 1.343579 0.000000 18 H 2.137756 1.079531 0.000000 19 H 2.140092 1.080168 1.799864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3882717 0.8076700 0.7838203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3567602025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.103519326042E-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=5.85D-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=2.70D-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=2.10D-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 -0.000397328 -0.000132979 0.000394393 2 6 -0.000782818 -0.000123349 0.000795608 3 6 -0.000630290 -0.000120513 0.000629730 4 1 -0.000026851 -0.000012105 0.000023031 5 1 -0.000064590 -0.000009885 0.000064127 6 1 -0.000088922 -0.000000039 0.000103889 7 8 0.001475585 0.000293367 -0.001783160 8 16 0.001775134 0.000102038 -0.001817236 9 8 0.000265686 0.000378589 0.000051904 10 6 -0.000385776 -0.000107359 0.000417773 11 1 -0.000026716 -0.000009302 0.000030423 12 6 -0.000458592 -0.000082333 0.000434831 13 6 -0.000167035 -0.000002571 0.000112499 14 1 0.000017889 -0.000005064 -0.000015137 15 1 -0.000020231 0.000001736 0.000011895 16 6 -0.000340747 -0.000085633 0.000365074 17 6 -0.000136442 -0.000073297 0.000166994 18 1 -0.000002974 -0.000007579 0.000005676 19 1 -0.000004982 -0.000003724 0.000007687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817236 RMS 0.000523915 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 = 0.004636418 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 6.97742 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478641 -0.373361 1.818329 2 6 0 -1.071906 -1.648852 0.439589 3 6 0 -0.034536 -1.634705 1.299317 4 1 0 1.315647 -0.421694 2.516097 5 1 0 0.457844 -2.549257 1.625556 6 1 0 -1.453349 -2.582563 0.023497 7 8 0 0.902277 -0.735544 -1.586894 8 16 0 1.530429 0.362529 -0.962372 9 8 0 2.777890 0.592930 -0.343672 10 6 0 -0.062917 0.801290 1.436876 11 1 0 0.311826 1.750393 1.822994 12 6 0 -1.745381 -0.413471 -0.001859 13 6 0 -2.795562 -0.481026 -0.836784 14 1 0 -3.333157 0.383868 -1.196950 15 1 0 -3.186637 -1.411416 -1.222771 16 6 0 -1.208332 0.875245 0.512242 17 6 0 -1.720789 2.068322 0.167036 18 1 0 -1.341491 3.008674 0.537525 19 1 0 -2.559603 2.188136 -0.502881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435569 0.000000 3 C 1.457296 1.347393 0.000000 4 H 1.090777 3.393848 2.185164 0.000000 5 H 2.184517 2.134802 1.088703 2.460774 0.000000 6 H 3.440143 1.091077 2.130536 4.306942 2.494065 7 O 3.450535 2.972905 3.164858 4.135688 3.715765 8 S 3.062693 3.575373 3.399014 3.572238 4.040582 9 O 3.300684 4.523275 3.946075 3.368367 4.374221 10 C 1.348553 2.831225 2.440041 2.135614 3.396020 11 H 2.130300 3.922166 3.442831 2.491186 4.306656 12 C 2.874190 1.474657 2.472137 3.963592 3.473364 13 C 4.216827 2.442118 3.676571 5.305410 4.574423 14 H 4.918852 3.453038 4.602922 6.003917 5.562504 15 H 4.874434 2.700353 4.043084 5.935423 4.763391 16 C 2.471994 2.528825 2.880474 3.473896 3.967722 17 C 3.677782 3.783216 4.223496 4.575829 5.309968 18 H 4.048642 4.666350 4.883588 4.768916 5.942391 19 H 4.602196 4.221844 4.923209 5.562643 6.006506 6 7 8 9 10 6 H 0.000000 7 O 3.399091 0.000000 8 S 4.306789 1.410803 0.000000 9 O 5.303014 2.613114 1.411394 0.000000 10 C 3.921913 3.526563 2.913358 3.359159 0.000000 11 H 5.012837 4.260969 3.342069 3.480752 1.091016 12 C 2.188809 3.102606 3.500813 4.646468 2.525132 13 C 2.637816 3.781728 4.409258 5.697360 3.779050 14 H 3.717913 4.398187 4.869287 6.173872 4.219686 15 H 2.434965 4.160362 5.046325 6.353409 4.661268 16 C 3.500763 3.384625 3.152487 4.086839 1.473904 17 C 4.660779 4.221186 3.841316 4.761903 2.442622 18 H 5.615930 4.854567 4.183264 4.856092 2.704835 19 H 4.925488 4.659142 4.502481 5.573048 3.452454 11 12 13 14 15 11 H 0.000000 12 C 3.499214 0.000000 13 C 4.659347 1.343333 0.000000 14 H 4.926800 2.141267 1.080171 0.000000 15 H 5.613641 2.136291 1.080532 1.801439 0.000000 16 C 2.189711 1.487787 2.485688 2.770861 3.486084 17 C 2.640985 2.487655 2.943123 2.701402 4.023538 18 H 2.443187 3.487856 4.022569 3.723539 5.102980 19 H 3.721077 2.771703 2.700295 2.082186 3.724001 16 17 18 19 16 C 0.000000 17 C 1.343583 0.000000 18 H 2.137731 1.079532 0.000000 19 H 2.140115 1.080163 1.799868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3818931 0.8014463 0.7790932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8909626386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000107 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) = -0.106239917604E-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=5.83D-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 -0.000384817 -0.000123620 0.000380235 2 6 -0.000697196 -0.000105310 0.000697436 3 6 -0.000592423 -0.000110283 0.000591634 4 1 -0.000027372 -0.000011435 0.000024399 5 1 -0.000061790 -0.000008648 0.000060938 6 1 -0.000077801 -0.000000070 0.000088688 7 8 0.001368420 0.000251721 -0.001601642 8 16 0.001662116 0.000110234 -0.001709117 9 8 0.000233861 0.000332878 0.000047281 10 6 -0.000342129 -0.000096852 0.000364597 11 1 -0.000021967 -0.000008631 0.000024516 12 6 -0.000410624 -0.000071396 0.000385273 13 6 -0.000172024 -0.000004711 0.000122655 14 1 0.000012624 -0.000004686 -0.000010232 15 1 -0.000020353 0.000001359 0.000013086 16 6 -0.000307550 -0.000076193 0.000325165 17 6 -0.000147727 -0.000064455 0.000176469 18 1 -0.000005331 -0.000006696 0.000008222 19 1 -0.000007916 -0.000003207 0.000010398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709117 RMS 0.000482760 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 = 0.004568220 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 7.28081 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472481 -0.375060 1.824399 2 6 0 -1.082520 -1.650444 0.450368 3 6 0 -0.043946 -1.636463 1.308512 4 1 0 1.310372 -0.423749 2.521007 5 1 0 0.446259 -2.551372 1.637088 6 1 0 -1.468008 -2.584471 0.038781 7 8 0 0.918177 -0.732963 -1.605595 8 16 0 1.540105 0.363272 -0.972576 9 8 0 2.781096 0.596888 -0.342847 10 6 0 -0.068198 0.799684 1.442526 11 1 0 0.307969 1.748764 1.827230 12 6 0 -1.751534 -0.414464 0.004188 13 6 0 -2.798512 -0.481177 -0.834841 14 1 0 -3.332245 0.384322 -1.199272 15 1 0 -3.190572 -1.411393 -1.220227 16 6 0 -1.213030 0.874002 0.517292 17 6 0 -1.723289 2.067402 0.169941 18 1 0 -1.342687 3.007656 0.539343 19 1 0 -2.561436 2.187632 -0.500727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435691 0.000000 3 C 1.457386 1.347309 0.000000 4 H 1.090731 3.393856 2.185176 0.000000 5 H 2.184515 2.134746 1.088725 2.460647 0.000000 6 H 3.440266 1.091060 2.130467 4.306921 2.494013 7 O 3.477298 3.011901 3.199064 4.156715 3.747575 8 S 3.083509 3.599721 3.422210 3.588496 4.062265 9 O 3.312301 4.539518 3.961780 3.377335 4.391258 10 C 1.348400 2.831317 2.439950 2.135500 3.395894 11 H 2.130188 3.922222 3.442771 2.491174 4.306558 12 C 2.874189 1.474552 2.471922 3.963550 3.473188 13 C 4.216896 2.442044 3.676450 5.305463 4.574350 14 H 4.918861 3.452948 4.602767 6.003944 5.562404 15 H 4.874597 2.700355 4.043073 5.935551 4.763438 16 C 2.471767 2.528703 2.880143 3.473700 3.967414 17 C 3.677534 3.783069 4.223169 4.575636 5.309664 18 H 4.048330 4.666209 4.883256 4.768674 5.942068 19 H 4.601984 4.221683 4.922886 5.562471 6.006217 6 7 8 9 10 6 H 0.000000 7 O 3.438886 0.000000 8 S 4.331372 1.410404 0.000000 9 O 5.321802 2.614097 1.411096 0.000000 10 C 3.922050 3.551476 2.934248 3.368554 0.000000 11 H 5.012940 4.279674 3.358074 3.486030 1.090986 12 C 2.188724 3.133720 3.520488 4.657038 2.525192 13 C 2.637670 3.804108 4.422179 5.704061 3.779104 14 H 3.717780 4.413560 4.877667 6.176697 4.219672 15 H 2.434839 4.182176 5.058664 6.361117 4.661367 16 C 3.500718 3.410430 3.171799 4.095079 1.473847 17 C 4.660719 4.239330 3.854756 4.766009 2.442521 18 H 5.615884 4.868726 4.193942 4.857535 2.704664 19 H 4.925406 4.675288 4.513709 5.576562 3.452372 11 12 13 14 15 11 H 0.000000 12 C 3.499227 0.000000 13 C 4.659344 1.343348 0.000000 14 H 4.926721 2.141267 1.080172 0.000000 15 H 5.613678 2.136326 1.080525 1.801417 0.000000 16 C 2.189654 1.487752 2.485664 2.770821 3.486069 17 C 2.640861 2.487556 2.942949 2.701156 4.023370 18 H 2.442975 3.487758 4.022408 3.723306 5.102819 19 H 3.720951 2.771603 2.700070 2.081835 3.723771 16 17 18 19 16 C 0.000000 17 C 1.343585 0.000000 18 H 2.137704 1.079534 0.000000 19 H 2.140136 1.080158 1.799871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3756674 0.7952629 0.7742336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4277817165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.108731589955E-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=5.81D-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 -0.000370112 -0.000113578 0.000364706 2 6 -0.000620357 -0.000089739 0.000611267 3 6 -0.000552239 -0.000099900 0.000550446 4 1 -0.000027424 -0.000010662 0.000025184 5 1 -0.000058312 -0.000007435 0.000057007 6 1 -0.000068026 -0.000000162 0.000075590 7 8 0.001264800 0.000211668 -0.001434411 8 16 0.001559016 0.000115798 -0.001609743 9 8 0.000203732 0.000291898 0.000041761 10 6 -0.000308175 -0.000087416 0.000324456 11 1 -0.000018748 -0.000008089 0.000020501 12 6 -0.000368671 -0.000061632 0.000342525 13 6 -0.000172936 -0.000005264 0.000127776 14 1 0.000008365 -0.000004171 -0.000006362 15 1 -0.000019989 0.000001160 0.000013549 16 6 -0.000279849 -0.000067462 0.000292576 17 6 -0.000154188 -0.000056408 0.000181008 18 1 -0.000007116 -0.000005868 0.000010099 19 1 -0.000009772 -0.000002739 0.000012065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609743 RMS 0.000445110 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 = 0.004598242 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 = 0.30340 NET REACTION COORDINATE UP TO THIS POINT = 7.58421 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466034 -0.376770 1.830744 2 6 0 -1.092816 -1.651931 0.460680 3 6 0 -0.053490 -1.638191 1.317802 4 1 0 1.304604 -0.425832 2.526436 5 1 0 0.434441 -2.553462 1.648810 6 1 0 -1.481922 -2.586183 0.053072 7 8 0 0.934196 -0.730636 -1.623858 8 16 0 1.549979 0.364093 -0.983097 9 8 0 2.784243 0.600701 -0.341998 10 6 0 -0.073439 0.798109 1.448069 11 1 0 0.304303 1.747164 1.831205 12 6 0 -1.757593 -0.415392 0.010053 13 6 0 -2.801689 -0.481328 -0.832643 14 1 0 -3.331854 0.384720 -1.200957 15 1 0 -3.194743 -1.411374 -1.217405 16 6 0 -1.217725 0.872817 0.522275 17 6 0 -1.726086 2.066515 0.173161 18 1 0 -1.344321 3.006653 0.541659 19 1 0 -2.563696 2.187152 -0.498095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435801 0.000000 3 C 1.457463 1.347236 0.000000 4 H 1.090685 3.393861 2.185184 0.000000 5 H 2.184511 2.134696 1.088744 2.460532 0.000000 6 H 3.440372 1.091043 2.130411 4.306899 2.493973 7 O 3.504093 3.050059 3.233039 4.177924 3.779259 8 S 3.105079 3.623977 3.445924 3.605692 4.084541 9 O 3.324206 4.555242 3.977474 3.386888 4.408358 10 C 1.348262 2.831389 2.439862 2.135394 3.395772 11 H 2.130083 3.922261 3.442707 2.491157 4.306459 12 C 2.874183 1.474457 2.471723 3.963502 3.473022 13 C 4.216939 2.441975 3.676322 5.305481 4.574263 14 H 4.918844 3.452865 4.602607 6.003932 5.562289 15 H 4.874721 2.700358 4.043042 5.935634 4.763457 16 C 2.471558 2.528587 2.879838 3.473513 3.967130 17 C 3.677310 3.782927 4.222869 4.575454 5.309388 18 H 4.048045 4.666071 4.882952 4.768448 5.941772 19 H 4.601788 4.221528 4.922588 5.562304 6.005951 6 7 8 9 10 6 H 0.000000 7 O 3.477466 0.000000 8 S 4.355479 1.410034 0.000000 9 O 5.339707 2.615014 1.410815 0.000000 10 C 3.922152 3.576189 2.955406 3.377818 0.000000 11 H 5.013009 4.298106 3.374151 3.491030 1.090957 12 C 2.188648 3.164613 3.540336 4.667404 2.525243 13 C 2.637554 3.826880 4.435582 5.710880 3.779148 14 H 3.717674 4.429678 4.886735 6.179894 4.219656 15 H 2.434757 4.204372 5.071446 6.368912 4.661449 16 C 3.500662 3.436235 3.191415 4.103262 1.473793 17 C 4.660648 4.257984 3.868821 4.770436 2.442435 18 H 5.615823 4.883486 4.205351 4.859474 2.704512 19 H 4.925318 4.692130 4.525605 5.580470 3.452301 11 12 13 14 15 11 H 0.000000 12 C 3.499237 0.000000 13 C 4.659340 1.343361 0.000000 14 H 4.926651 2.141266 1.080171 0.000000 15 H 5.613706 2.136359 1.080517 1.801395 0.000000 16 C 2.189600 1.487720 2.485650 2.770796 3.486060 17 C 2.640752 2.487460 2.942799 2.700949 4.023224 18 H 2.442785 3.487662 4.022268 3.723107 5.102678 19 H 3.720839 2.771507 2.699880 2.081548 3.723576 16 17 18 19 16 C 0.000000 17 C 1.343587 0.000000 18 H 2.137676 1.079535 0.000000 19 H 2.140157 1.080152 1.799874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3695863 0.7891255 0.7692504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9674349291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000013 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) = -0.111014651902E-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=5.79D-03 Max=1.05D-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 -0.000354079 -0.000103264 0.000348621 2 6 -0.000551404 -0.000076220 0.000535699 3 6 -0.000510983 -0.000089596 0.000507680 4 1 -0.000027129 -0.000009824 0.000025531 5 1 -0.000054348 -0.000006323 0.000052599 6 1 -0.000059422 -0.000000286 0.000064319 7 8 0.001165976 0.000173560 -0.001282085 8 16 0.001464831 0.000118891 -0.001518106 9 8 0.000175163 0.000255244 0.000035469 10 6 -0.000282412 -0.000078756 0.000295109 11 1 -0.000016751 -0.000007566 0.000018053 12 6 -0.000332006 -0.000052848 0.000305743 13 6 -0.000170486 -0.000004704 0.000129035 14 1 0.000004972 -0.000003576 -0.000003344 15 1 -0.000019230 0.000001074 0.000013448 16 6 -0.000256869 -0.000059335 0.000266249 17 6 -0.000156657 -0.000049061 0.000181668 18 1 -0.000008414 -0.000005100 0.000011432 19 1 -0.000010753 -0.000002309 0.000012880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518106 RMS 0.000410788 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 = 0.004746258 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 = 0.30340 NET REACTION COORDINATE UP TO THIS POINT = 7.88761 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459322 -0.378470 1.837354 2 6 0 -1.102788 -1.653311 0.470531 3 6 0 -0.063092 -1.639871 1.327110 4 1 0 1.298380 -0.427923 2.532359 5 1 0 0.422537 -2.555498 1.660562 6 1 0 -1.495103 -2.587711 0.066398 7 8 0 0.950290 -0.728599 -1.641646 8 16 0 1.560056 0.364975 -0.993956 9 8 0 2.787315 0.604365 -0.341135 10 6 0 -0.078727 0.796572 1.453625 11 1 0 0.300645 1.745593 1.835144 12 6 0 -1.763569 -0.416250 0.015762 13 6 0 -2.805055 -0.481462 -0.830233 14 1 0 -3.331937 0.385087 -1.202062 15 1 0 -3.199078 -1.411336 -1.214392 16 6 0 -1.222450 0.871693 0.527248 17 6 0 -1.729145 2.065669 0.176659 18 1 0 -1.346361 3.005676 0.544435 19 1 0 -2.566283 2.186709 -0.495103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435900 0.000000 3 C 1.457531 1.347173 0.000000 4 H 1.090640 3.393864 2.185188 0.000000 5 H 2.184504 2.134650 1.088761 2.460428 0.000000 6 H 3.440466 1.091026 2.130364 4.306877 2.493940 7 O 3.530876 3.087315 3.266630 4.199272 3.810598 8 S 3.127402 3.648142 3.470067 3.623818 4.107259 9 O 3.336365 4.570427 3.993051 3.396986 4.425348 10 C 1.348136 2.831449 2.439776 2.135294 3.395654 11 H 2.129983 3.922288 3.442640 2.491135 4.306359 12 C 2.874173 1.474370 2.471539 3.963449 3.472868 13 C 4.216964 2.441912 3.676194 5.305475 4.574171 14 H 4.918812 3.452787 4.602446 6.003892 5.562170 15 H 4.874818 2.700361 4.043002 5.935686 4.763461 16 C 2.471365 2.528474 2.879556 3.473335 3.966866 17 C 3.677106 3.782789 4.222593 4.575284 5.309133 18 H 4.047786 4.665935 4.882670 4.768238 5.941498 19 H 4.601607 4.221377 4.922310 5.562144 6.005703 6 7 8 9 10 6 H 0.000000 7 O 3.514777 0.000000 8 S 4.379121 1.409689 0.000000 9 O 5.356728 2.615871 1.410548 0.000000 10 C 3.922230 3.600795 2.977001 3.387079 0.000000 11 H 5.013053 4.316449 3.390579 3.496014 1.090927 12 C 2.188579 3.195246 3.560383 4.677561 2.525289 13 C 2.637463 3.849946 4.449434 5.717765 3.779185 14 H 3.717591 4.446459 4.896459 6.183407 4.219640 15 H 2.434710 4.226811 5.084607 6.376717 4.661519 16 C 3.500600 3.462056 3.211411 4.111419 1.473743 17 C 4.660566 4.277095 3.883496 4.775136 2.442360 18 H 5.615748 4.898813 4.217488 4.861872 2.704378 19 H 4.925221 4.709551 4.538088 5.584669 3.452239 11 12 13 14 15 11 H 0.000000 12 C 3.499243 0.000000 13 C 4.659333 1.343373 0.000000 14 H 4.926586 2.141264 1.080170 0.000000 15 H 5.613727 2.136389 1.080509 1.801372 0.000000 16 C 2.189546 1.487692 2.485643 2.770782 3.486057 17 C 2.640657 2.487367 2.942667 2.700772 4.023095 18 H 2.442615 3.487569 4.022143 3.722936 5.102552 19 H 3.720740 2.771413 2.699715 2.081312 3.723404 16 17 18 19 16 C 0.000000 17 C 1.343588 0.000000 18 H 2.137647 1.079535 0.000000 19 H 2.140176 1.080146 1.799877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3636384 0.7830385 0.7641547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5100749305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.113108272881E-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=8.69D-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 -0.000337507 -0.000093000 0.000332749 2 6 -0.000489430 -0.000064424 0.000469332 3 6 -0.000469748 -0.000079577 0.000464717 4 1 -0.000026608 -0.000008950 0.000025589 5 1 -0.000050081 -0.000005361 0.000047955 6 1 -0.000051815 -0.000000428 0.000054603 7 8 0.001072963 0.000137747 -0.001144859 8 16 0.001378661 0.000119595 -0.001433399 9 8 0.000148023 0.000222540 0.000028561 10 6 -0.000263370 -0.000070645 0.000274440 11 1 -0.000015697 -0.000006983 0.000016860 12 6 -0.000299883 -0.000044874 0.000274094 13 6 -0.000165439 -0.000003392 0.000127489 14 1 0.000002289 -0.000002940 -0.000001002 15 1 -0.000018174 0.000001051 0.000012935 16 6 -0.000237801 -0.000051740 0.000245120 17 6 -0.000156010 -0.000042316 0.000179441 18 1 -0.000009318 -0.000004391 0.000012341 19 1 -0.000011057 -0.000001911 0.000013032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433399 RMS 0.000379627 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 = 0.005031994 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 = 0.30340 NET REACTION COORDINATE UP TO THIS POINT = 8.19100 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452361 -0.380144 1.844227 2 6 0 -1.112419 -1.654582 0.479923 3 6 0 -0.072676 -1.641484 1.336361 4 1 0 1.291725 -0.430000 2.538763 5 1 0 0.410684 -2.557458 1.672197 6 1 0 -1.507545 -2.589063 0.078774 7 8 0 0.966421 -0.726883 -1.658939 8 16 0 1.570338 0.365904 -1.005167 9 8 0 2.790293 0.607880 -0.340272 10 6 0 -0.084147 0.795081 1.459307 11 1 0 0.296823 1.744053 1.839264 12 6 0 -1.769468 -0.417036 0.021337 13 6 0 -2.808575 -0.481563 -0.827647 14 1 0 -3.332453 0.385443 -1.202635 15 1 0 -3.203507 -1.411263 -1.211270 16 6 0 -1.227238 0.870634 0.532260 17 6 0 -1.732431 2.064874 0.180402 18 1 0 -1.348775 3.004738 0.547638 19 1 0 -2.569097 2.186315 -0.491864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435991 0.000000 3 C 1.457591 1.347117 0.000000 4 H 1.090595 3.393866 2.185189 0.000000 5 H 2.184497 2.134608 1.088775 2.460334 0.000000 6 H 3.440549 1.091009 2.130324 4.306856 2.493913 7 O 3.557619 3.123608 3.299703 4.220742 3.841395 8 S 3.150478 3.672198 3.494547 3.642874 4.130269 9 O 3.348754 4.585042 4.008407 3.407601 4.442064 10 C 1.348020 2.831499 2.439692 2.135199 3.395541 11 H 2.129889 3.922307 3.442572 2.491111 4.306260 12 C 2.874163 1.474291 2.471369 3.963395 3.472724 13 C 4.216978 2.441855 3.676071 5.305453 4.574079 14 H 4.918771 3.452717 4.602291 6.003834 5.562051 15 H 4.874899 2.700367 4.042960 5.935716 4.763457 16 C 2.471185 2.528367 2.879293 3.473165 3.966619 17 C 3.676920 3.782655 4.222336 4.575127 5.308894 18 H 4.047550 4.665802 4.882406 4.768044 5.941242 19 H 4.601439 4.221228 4.922050 5.561992 6.005468 6 7 8 9 10 6 H 0.000000 7 O 3.550756 0.000000 8 S 4.402286 1.409367 0.000000 9 O 5.372844 2.616674 1.410294 0.000000 10 C 3.922291 3.625400 2.999191 3.396459 0.000000 11 H 5.013079 4.334894 3.407627 3.501237 1.090895 12 C 2.188517 3.225588 3.580644 4.687497 2.525330 13 C 2.637392 3.873219 4.463697 5.724661 3.779218 14 H 3.717524 4.463833 4.906805 6.187178 4.219625 15 H 2.434690 4.249362 5.098077 6.384451 4.661581 16 C 3.500533 3.487915 3.231852 4.119576 1.473696 17 C 4.660476 4.296613 3.898763 4.780059 2.442297 18 H 5.615661 4.914683 4.230351 4.864689 2.704257 19 H 4.925115 4.727439 4.551077 5.589052 3.452185 11 12 13 14 15 11 H 0.000000 12 C 3.499246 0.000000 13 C 4.659322 1.343385 0.000000 14 H 4.926522 2.141262 1.080168 0.000000 15 H 5.613740 2.136416 1.080500 1.801348 0.000000 16 C 2.189493 1.487666 2.485641 2.770777 3.486057 17 C 2.640572 2.487278 2.942548 2.700620 4.022976 18 H 2.442462 3.487479 4.022029 3.722786 5.102435 19 H 3.720653 2.771321 2.699569 2.081117 3.723249 16 17 18 19 16 C 0.000000 17 C 1.343590 0.000000 18 H 2.137617 1.079536 0.000000 19 H 2.140195 1.080139 1.799879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3578101 0.7770053 0.7589604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0558331839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.115030643751E-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=5.75D-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=8.57D-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 -0.000321072 -0.000083033 0.000317732 2 6 -0.000433572 -0.000054061 0.000410863 3 6 -0.000429431 -0.000069995 0.000422720 4 1 -0.000025968 -0.000008070 0.000025483 5 1 -0.000045674 -0.000004568 0.000043276 6 1 -0.000045045 -0.000000578 0.000046182 7 8 0.000986487 0.000104533 -0.001022515 8 16 0.001299724 0.000117971 -0.001354949 9 8 0.000122174 0.000193438 0.000021202 10 6 -0.000249674 -0.000062925 0.000260531 11 1 -0.000015341 -0.000006309 0.000016627 12 6 -0.000271560 -0.000037570 0.000246777 13 6 -0.000158553 -0.000001607 0.000124072 14 1 0.000000170 -0.000002285 0.000000816 15 1 -0.000016920 0.000001061 0.000012148 16 6 -0.000221889 -0.000044626 0.000228204 17 6 -0.000153074 -0.000036098 0.000175201 18 1 -0.000009926 -0.000003739 0.000012934 19 1 -0.000010855 -0.000001538 0.000012696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354949 RMS 0.000351456 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 = 0.005471689 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 = 0.30340 NET REACTION COORDINATE UP TO THIS POINT = 8.49440 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445163 -0.381771 1.851367 2 6 0 -1.121687 -1.655738 0.488847 3 6 0 -0.082172 -1.643014 1.345491 4 1 0 1.284652 -0.432043 2.545650 5 1 0 0.399011 -2.559319 1.683585 6 1 0 -1.519226 -2.590244 0.090194 7 8 0 0.982554 -0.725517 -1.675727 8 16 0 1.580819 0.366858 -1.016741 9 8 0 2.793155 0.611243 -0.339417 10 6 0 -0.089776 0.793646 1.465225 11 1 0 0.292675 1.742549 1.843769 12 6 0 -1.775289 -0.417742 0.026798 13 6 0 -2.812214 -0.481618 -0.824917 14 1 0 -3.333369 0.385807 -1.202710 15 1 0 -3.207961 -1.411138 -1.208109 16 6 0 -1.232115 0.869648 0.537359 17 6 0 -1.735913 2.064141 0.184357 18 1 0 -1.351540 3.003850 0.551240 19 1 0 -2.572049 2.185982 -0.488484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436077 0.000000 3 C 1.457644 1.347068 0.000000 4 H 1.090550 3.393868 2.185187 0.000000 5 H 2.184490 2.134568 1.088788 2.460249 0.000000 6 H 3.440626 1.090991 2.130291 4.306835 2.493889 7 O 3.584319 3.158880 3.332146 4.242336 3.871476 8 S 3.174304 3.696110 3.519270 3.662866 4.153425 9 O 3.361351 4.599044 4.023443 3.418719 4.458354 10 C 1.347913 2.831543 2.439612 2.135108 3.395433 11 H 2.129800 3.922320 3.442504 2.491086 4.306163 12 C 2.874153 1.474218 2.471212 3.963340 3.472589 13 C 4.216985 2.441805 3.675954 5.305421 4.573990 14 H 4.918726 3.452652 4.602144 6.003766 5.561936 15 H 4.874967 2.700376 4.042920 5.935732 4.763451 16 C 2.471017 2.528265 2.879048 3.473003 3.966386 17 C 3.676751 3.782524 4.222095 4.574981 5.308669 18 H 4.047332 4.665671 4.882159 4.767865 5.941000 19 H 4.601285 4.221082 4.921804 5.561849 6.005244 6 7 8 9 10 6 H 0.000000 7 O 3.585329 0.000000 8 S 4.424934 1.409067 0.000000 9 O 5.388015 2.617427 1.410052 0.000000 10 C 3.922339 3.650113 3.022117 3.406067 0.000000 11 H 5.013094 4.353635 3.425545 3.506930 1.090863 12 C 2.188459 3.255613 3.601116 4.697191 2.525369 13 C 2.637337 3.896618 4.478331 5.731511 3.779248 14 H 3.717472 4.481739 4.917743 6.191154 4.219610 15 H 2.434689 4.271904 5.111782 6.392029 4.661637 16 C 3.500463 3.513839 3.252787 4.127748 1.473652 17 C 4.660378 4.316500 3.914603 4.785155 2.442242 18 H 5.615565 4.931081 4.243939 4.867888 2.704148 19 H 4.925001 4.745690 4.564491 5.593517 3.452137 11 12 13 14 15 11 H 0.000000 12 C 3.499245 0.000000 13 C 4.659307 1.343395 0.000000 14 H 4.926457 2.141260 1.080165 0.000000 15 H 5.613747 2.136441 1.080490 1.801323 0.000000 16 C 2.189440 1.487644 2.485644 2.770778 3.486060 17 C 2.640499 2.487191 2.942439 2.700487 4.022866 18 H 2.442325 3.487391 4.021923 3.722652 5.102326 19 H 3.720574 2.771230 2.699436 2.080951 3.723105 16 17 18 19 16 C 0.000000 17 C 1.343591 0.000000 18 H 2.137586 1.079536 0.000000 19 H 2.140213 1.080131 1.799882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520867 0.7710293 0.7536837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6048687726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 -0.000086 0.000470 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) = -0.116799015400E-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=1.03D-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=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-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 -0.000305292 -0.000073529 0.000304006 2 6 -0.000383041 -0.000044892 0.000359120 3 6 -0.000390728 -0.000060941 0.000382587 4 1 -0.000025293 -0.000007205 0.000025313 5 1 -0.000041270 -0.000003942 0.000038719 6 1 -0.000038978 -0.000000726 0.000038843 7 8 0.000906978 0.000074121 -0.000914493 8 16 0.001227253 0.000114113 -0.001282177 9 8 0.000097559 0.000167630 0.000013591 10 6 -0.000240089 -0.000055525 0.000251716 11 1 -0.000015488 -0.000005539 0.000017088 12 6 -0.000246386 -0.000030848 0.000223076 13 6 -0.000150510 0.000000456 0.000119538 14 1 -0.000001523 -0.000001630 0.000002248 15 1 -0.000015547 0.000001091 0.000011197 16 6 -0.000208463 -0.000037965 0.000214620 17 6 -0.000148572 -0.000030340 0.000169680 18 1 -0.000010313 -0.000003139 0.000013294 19 1 -0.000010298 -0.000001192 0.000012034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282177 RMS 0.000326091 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 = 0.006065792 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 8.79780 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437733 -0.383334 1.858785 2 6 0 -1.130558 -1.656774 0.497287 3 6 0 -0.091515 -1.644444 1.354440 4 1 0 1.277166 -0.434029 2.553037 5 1 0 0.387633 -2.561062 1.694609 6 1 0 -1.530105 -2.591255 0.100637 7 8 0 0.998660 -0.724528 -1.692015 8 16 0 1.591490 0.367814 -1.028675 9 8 0 2.795873 0.614452 -0.338583 10 6 0 -0.095681 0.792278 1.471473 11 1 0 0.288058 1.741093 1.848839 12 6 0 -1.781027 -0.418361 0.032154 13 6 0 -2.815939 -0.481616 -0.822066 14 1 0 -3.334659 0.386194 -1.202309 15 1 0 -3.212378 -1.410948 -1.204970 16 6 0 -1.237101 0.868742 0.542582 17 6 0 -1.739560 2.063481 0.188501 18 1 0 -1.354632 3.003025 0.555222 19 1 0 -2.575053 2.185721 -0.485053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436158 0.000000 3 C 1.457692 1.347025 0.000000 4 H 1.090505 3.393869 2.185183 0.000000 5 H 2.184482 2.134531 1.088800 2.460170 0.000000 6 H 3.440696 1.090974 2.130262 4.306815 2.493868 7 O 3.610988 3.193070 3.363869 4.264085 3.900697 8 S 3.198875 3.719820 3.544140 3.683804 4.176585 9 O 3.374141 4.612376 4.038063 3.430343 4.474079 10 C 1.347814 2.831583 2.439534 2.135021 3.395330 11 H 2.129716 3.922329 3.442436 2.491060 4.306069 12 C 2.874144 1.474152 2.471067 3.963286 3.472464 13 C 4.216990 2.441761 3.675845 5.305383 4.573907 14 H 4.918680 3.452594 4.602004 6.003692 5.561826 15 H 4.875029 2.700386 4.042882 5.935739 4.763445 16 C 2.470861 2.528168 2.878817 3.472849 3.966167 17 C 3.676596 3.782397 4.221869 4.574846 5.308456 18 H 4.047132 4.665543 4.881925 4.767700 5.940771 19 H 4.601141 4.220939 4.921571 5.561714 6.005030 6 7 8 9 10 6 H 0.000000 7 O 3.618415 0.000000 8 S 4.446998 1.408786 0.000000 9 O 5.402181 2.618133 1.409821 0.000000 10 C 3.922379 3.675042 3.045892 3.415993 0.000000 11 H 5.013099 4.372858 3.444549 3.513299 1.090830 12 C 2.188406 3.285293 3.621781 4.706608 2.525406 13 C 2.637296 3.920074 4.493289 5.738254 3.779277 14 H 3.717430 4.500129 4.929242 6.195284 4.219597 15 H 2.434704 4.294325 5.125644 6.399372 4.661690 16 C 3.500392 3.539852 3.274249 4.135940 1.473610 17 C 4.660274 4.336724 3.930992 4.790371 2.442195 18 H 5.615462 4.948000 4.258252 4.871434 2.704049 19 H 4.924881 4.764213 4.578252 5.597963 3.452096 11 12 13 14 15 11 H 0.000000 12 C 3.499242 0.000000 13 C 4.659288 1.343405 0.000000 14 H 4.926391 2.141257 1.080162 0.000000 15 H 5.613748 2.136463 1.080480 1.801299 0.000000 16 C 2.189387 1.487624 2.485651 2.770784 3.486064 17 C 2.640434 2.487107 2.942338 2.700367 4.022761 18 H 2.442202 3.487305 4.021824 3.722530 5.102221 19 H 3.720504 2.771141 2.699313 2.080806 3.722968 16 17 18 19 16 C 0.000000 17 C 1.343592 0.000000 18 H 2.137554 1.079536 0.000000 19 H 2.140230 1.080123 1.799885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3464536 0.7651141 0.7483432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1573982614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.118429636457E-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=2.05D-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=7.96D-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=4.67D-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 -0.000290521 -0.000064583 0.000291794 2 6 -0.000337166 -0.000036740 0.000313149 3 6 -0.000354124 -0.000052453 0.000344921 4 1 -0.000024649 -0.000006376 0.000025138 5 1 -0.000036978 -0.000003454 0.000034392 6 1 -0.000033499 -0.000000855 0.000032405 7 8 0.000834626 0.000046667 -0.000819923 8 16 0.001160545 0.000108143 -0.001214495 9 8 0.000074095 0.000144821 0.000005877 10 6 -0.000233555 -0.000048427 0.000246578 11 1 -0.000015978 -0.000004712 0.000018007 12 6 -0.000223816 -0.000024631 0.000202380 13 6 -0.000141879 0.000002652 0.000114470 14 1 -0.000002896 -0.000000988 0.000003391 15 1 -0.000014126 0.000001135 0.000010177 16 6 -0.000196949 -0.000031729 0.000203616 17 6 -0.000143090 -0.000025006 0.000163452 18 1 -0.000010550 -0.000002591 0.000013493 19 1 -0.000009490 -0.000000872 0.000011180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214495 RMS 0.000303320 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 = 0.006812808 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 9.10119 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430077 -0.384813 1.866494 2 6 0 -1.138993 -1.657682 0.505221 3 6 0 -0.100644 -1.645759 1.363160 4 1 0 1.269261 -0.435937 2.560946 5 1 0 0.376653 -2.562668 1.705174 6 1 0 -1.540129 -2.592097 0.110069 7 8 0 1.014711 -0.723934 -1.707817 8 16 0 1.602332 0.368744 -1.040962 9 8 0 2.798419 0.617508 -0.337780 10 6 0 -0.101916 0.790990 1.478133 11 1 0 0.282852 1.739694 1.854629 12 6 0 -1.786668 -0.418886 0.037411 13 6 0 -2.819721 -0.481546 -0.819115 14 1 0 -3.336304 0.386617 -1.201443 15 1 0 -3.216702 -1.410682 -1.201901 16 6 0 -1.242209 0.867925 0.547958 17 6 0 -1.743346 2.062903 0.192808 18 1 0 -1.358036 3.002276 0.559568 19 1 0 -2.578038 2.185543 -0.481652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436235 0.000000 3 C 1.457737 1.346986 0.000000 4 H 1.090461 3.393870 2.185177 0.000000 5 H 2.184475 2.134495 1.088810 2.460098 0.000000 6 H 3.440762 1.090956 2.130237 4.306796 2.493848 7 O 3.637651 3.226123 3.394802 4.286033 3.928940 8 S 3.224179 3.743253 3.569055 3.705697 4.199611 9 O 3.387110 4.624971 4.052178 3.442482 4.489113 10 C 1.347722 2.831622 2.439461 2.134938 3.395232 11 H 2.129636 3.922335 3.442370 2.491036 4.305980 12 C 2.874137 1.474091 2.470932 3.963233 3.472347 13 C 4.216995 2.441723 3.675745 5.305343 4.573829 14 H 4.918635 3.452541 4.601874 6.003615 5.561722 15 H 4.875086 2.700398 4.042848 5.935740 4.763439 16 C 2.470715 2.528077 2.878600 3.472702 3.965959 17 C 3.676454 3.782274 4.221655 4.574722 5.308254 18 H 4.046947 4.665420 4.881703 4.767548 5.940552 19 H 4.601009 4.220800 4.921351 5.561589 6.004824 6 7 8 9 10 6 H 0.000000 7 O 3.649925 0.000000 8 S 4.468390 1.408523 0.000000 9 O 5.415269 2.618795 1.409601 0.000000 10 C 3.922414 3.700288 3.070601 3.426307 0.000000 11 H 5.013099 4.392733 3.464820 3.520516 1.090796 12 C 2.188357 3.314604 3.642604 4.715708 2.525444 13 C 2.637265 3.943528 4.508520 5.744833 3.779306 14 H 3.717398 4.518968 4.941275 6.199521 4.219587 15 H 2.434729 4.316530 5.139586 6.406399 4.661742 16 C 3.500323 3.565982 3.296249 4.144142 1.473571 17 C 4.660168 4.357260 3.947901 4.795657 2.442154 18 H 5.615355 4.965441 4.273285 4.875292 2.703957 19 H 4.924757 4.782926 4.592285 5.602297 3.452060 11 12 13 14 15 11 H 0.000000 12 C 3.499237 0.000000 13 C 4.659267 1.343414 0.000000 14 H 4.926326 2.141254 1.080157 0.000000 15 H 5.613745 2.136482 1.080470 1.801275 0.000000 16 C 2.189333 1.487608 2.485660 2.770794 3.486070 17 C 2.640377 2.487026 2.942242 2.700256 4.022659 18 H 2.442091 3.487222 4.021729 3.722415 5.102119 19 H 3.720441 2.771054 2.699195 2.080673 3.722833 16 17 18 19 16 C 0.000000 17 C 1.343593 0.000000 18 H 2.137522 1.079536 0.000000 19 H 2.140246 1.080115 1.799888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3408974 0.7592645 0.7429589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7137177373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000482 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) = -0.119937621504E-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 -0.000276945 -0.000056265 0.000281096 2 6 -0.000295400 -0.000029455 0.000272153 3 6 -0.000319916 -0.000044518 0.000310084 4 1 -0.000024079 -0.000005598 0.000024982 5 1 -0.000032882 -0.000003067 0.000030360 6 1 -0.000028515 -0.000000939 0.000026737 7 8 0.000769383 0.000022233 -0.000737721 8 16 0.001098858 0.000100239 -0.001151288 9 8 0.000051778 0.000124741 -0.000001791 10 6 -0.000229172 -0.000041657 0.000243929 11 1 -0.000016691 -0.000003883 0.000019183 12 6 -0.000203414 -0.000018879 0.000184193 13 6 -0.000133105 0.000004877 0.000109270 14 1 -0.000004029 -0.000000373 0.000004330 15 1 -0.000012710 0.000001194 0.000009153 16 6 -0.000186879 -0.000025902 0.000194568 17 6 -0.000137081 -0.000020070 0.000156938 18 1 -0.000010691 -0.000002098 0.000013578 19 1 -0.000008510 -0.000000581 0.000010246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151288 RMS 0.000282906 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 = 0.007699039 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 9.40458 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422198 -0.386193 1.874510 2 6 0 -1.146950 -1.658456 0.512625 3 6 0 -0.109506 -1.646946 1.371610 4 1 0 1.260929 -0.437749 2.569406 5 1 0 0.366158 -2.564124 1.715202 6 1 0 -1.549239 -2.592767 0.118449 7 8 0 1.030689 -0.723750 -1.723158 8 16 0 1.613320 0.369619 -1.053582 9 8 0 2.800762 0.620412 -0.337015 10 6 0 -0.108524 0.789795 1.485268 11 1 0 0.276960 1.738368 1.861262 12 6 0 -1.792196 -0.419308 0.042570 13 6 0 -2.823534 -0.481398 -0.816075 14 1 0 -3.338293 0.387087 -1.200114 15 1 0 -3.220885 -1.410333 -1.198938 16 6 0 -1.247443 0.867208 0.553509 17 6 0 -1.747247 2.062418 0.197260 18 1 0 -1.361737 3.001613 0.564267 19 1 0 -2.580942 2.185457 -0.478345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436310 0.000000 3 C 1.457777 1.346952 0.000000 4 H 1.090417 3.393870 2.185169 0.000000 5 H 2.184469 2.134461 1.088819 2.460031 0.000000 6 H 3.440825 1.090939 2.130216 4.306778 2.493829 7 O 3.664345 3.257992 3.424898 4.308238 3.956121 8 S 3.250191 3.766322 3.593914 3.728547 4.222372 9 O 3.400245 4.636761 4.065707 3.455152 4.503350 10 C 1.347636 2.831659 2.439391 2.134859 3.395139 11 H 2.129561 3.922340 3.442305 2.491013 4.305895 12 C 2.874133 1.474036 2.470808 3.963182 3.472237 13 C 4.217000 2.441689 3.675652 5.305302 4.573757 14 H 4.918594 3.452493 4.601753 6.003539 5.561626 15 H 4.875140 2.700411 4.042819 5.935738 4.763436 16 C 2.470578 2.527993 2.878395 3.472561 3.965763 17 C 3.676323 3.782157 4.221454 4.574607 5.308062 18 H 4.046775 4.665302 4.881494 4.767407 5.940345 19 H 4.600886 4.220666 4.921143 5.561472 6.004629 6 7 8 9 10 6 H 0.000000 7 O 3.679778 0.000000 8 S 4.489005 1.408278 0.000000 9 O 5.427198 2.619413 1.409391 0.000000 10 C 3.922445 3.725939 3.096296 3.437056 0.000000 11 H 5.013096 4.413411 3.486494 3.528714 1.090761 12 C 2.188313 3.343525 3.663535 4.724443 2.525481 13 C 2.637242 3.966934 4.523971 5.751191 3.779337 14 H 3.717373 4.538231 4.953812 6.203820 4.219580 15 H 2.434761 4.338442 5.153532 6.413039 4.661793 16 C 3.500255 3.592248 3.318780 4.152338 1.473534 17 C 4.660061 4.378090 3.965298 4.800960 2.442119 18 H 5.615247 4.983407 4.289032 4.879429 2.703872 19 H 4.924632 4.801763 4.606517 5.606432 3.452028 11 12 13 14 15 11 H 0.000000 12 C 3.499230 0.000000 13 C 4.659245 1.343423 0.000000 14 H 4.926260 2.141251 1.080152 0.000000 15 H 5.613738 2.136498 1.080459 1.801251 0.000000 16 C 2.189279 1.487594 2.485671 2.770806 3.486077 17 C 2.640326 2.486948 2.942149 2.700151 4.022559 18 H 2.441989 3.487142 4.021636 3.722306 5.102018 19 H 3.720383 2.770969 2.699079 2.080545 3.722699 16 17 18 19 16 C 0.000000 17 C 1.343594 0.000000 18 H 2.137490 1.079536 0.000000 19 H 2.140262 1.080106 1.799892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3354072 0.7534863 0.7375510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2742040686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.121336779568E-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 -0.000264588 -0.000048609 0.000271729 2 6 -0.000257323 -0.000022918 0.000235528 3 6 -0.000288232 -0.000037096 0.000278187 4 1 -0.000023607 -0.000004885 0.000024839 5 1 -0.000029033 -0.000002736 0.000026657 6 1 -0.000023955 -0.000000940 0.000021740 7 8 0.000710998 0.000000804 -0.000666670 8 16 0.001041494 0.000090640 -0.001091804 9 8 0.000030577 0.000107134 -0.000009330 10 6 -0.000226187 -0.000035263 0.000242781 11 1 -0.000017542 -0.000003115 0.000020449 12 6 -0.000184854 -0.000013572 0.000168115 13 6 -0.000124505 0.000007065 0.000104204 14 1 -0.000004975 0.000000193 0.000005117 15 1 -0.000011341 0.000001278 0.000008176 16 6 -0.000177877 -0.000020479 0.000186960 17 6 -0.000130861 -0.000015515 0.000150421 18 1 -0.000010774 -0.000001663 0.000013580 19 1 -0.000007415 -0.000000321 0.000009320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091804 RMS 0.000264585 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 = 0.008708931 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 9.70796 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414099 -0.387459 1.882841 2 6 0 -1.154388 -1.659087 0.519473 3 6 0 -0.118055 -1.647992 1.379757 4 1 0 1.252163 -0.439446 2.578441 5 1 0 0.356223 -2.565416 1.724632 6 1 0 -1.557377 -2.593263 0.125740 7 8 0 1.046580 -0.723984 -1.738072 8 16 0 1.624426 0.370410 -1.066503 9 8 0 2.802871 0.623167 -0.336297 10 6 0 -0.115532 0.788705 1.492921 11 1 0 0.270313 1.737126 1.868827 12 6 0 -1.797593 -0.419619 0.047627 13 6 0 -2.827358 -0.481165 -0.812957 14 1 0 -3.340620 0.387613 -1.198320 15 1 0 -3.224889 -1.409892 -1.196107 16 6 0 -1.252804 0.866598 0.559246 17 6 0 -1.751240 2.062035 0.201841 18 1 0 -1.365722 3.001046 0.569309 19 1 0 -2.583714 2.185472 -0.475181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436382 0.000000 3 C 1.457815 1.346921 0.000000 4 H 1.090373 3.393871 2.185160 0.000000 5 H 2.184463 2.134428 1.088828 2.459969 0.000000 6 H 3.440885 1.090922 2.130198 4.306760 2.493811 7 O 3.691110 3.288645 3.454132 4.330763 3.982184 8 S 3.276871 3.788929 3.618615 3.752341 4.244744 9 O 3.413528 4.647679 4.078580 3.468362 4.516700 10 C 1.347556 2.831697 2.439325 2.134783 3.395051 11 H 2.129491 3.922345 3.442244 2.490994 4.305815 12 C 2.874130 1.473986 2.470692 3.963133 3.472134 13 C 4.217007 2.441660 3.675568 5.305262 4.573691 14 H 4.918557 3.452450 4.601640 6.003466 5.561535 15 H 4.875194 2.700424 4.042794 5.935736 4.763435 16 C 2.470450 2.527915 2.878203 3.472428 3.965578 17 C 3.676204 3.782047 4.221266 4.574502 5.307881 18 H 4.046615 4.665189 4.881296 4.767276 5.940149 19 H 4.600774 4.220539 4.920947 5.561363 6.004444 6 7 8 9 10 6 H 0.000000 7 O 3.707909 0.000000 8 S 4.508732 1.408051 0.000000 9 O 5.437891 2.619990 1.409192 0.000000 10 C 3.922475 3.752073 3.122992 3.448264 0.000000 11 H 5.013090 4.435017 3.509658 3.537984 1.090727 12 C 2.188272 3.372044 3.684514 4.732766 2.525520 13 C 2.637227 3.990262 4.539586 5.757276 3.779370 14 H 3.717353 4.557905 4.966824 6.208144 4.219578 15 H 2.434798 4.360005 5.167409 6.419228 4.661845 16 C 3.500190 3.618672 3.341813 4.160499 1.473500 17 C 4.659955 4.399201 3.983141 4.806232 2.442089 18 H 5.615139 5.001906 4.305475 4.883810 2.703791 19 H 4.924509 4.820671 4.620882 5.610293 3.452000 11 12 13 14 15 11 H 0.000000 12 C 3.499222 0.000000 13 C 4.659221 1.343431 0.000000 14 H 4.926196 2.141247 1.080147 0.000000 15 H 5.613731 2.136513 1.080448 1.801228 0.000000 16 C 2.189225 1.487583 2.485684 2.770820 3.486085 17 C 2.640281 2.486874 2.942059 2.700050 4.022459 18 H 2.441895 3.487064 4.021546 3.722199 5.101918 19 H 3.720330 2.770887 2.698964 2.080417 3.722564 16 17 18 19 16 C 0.000000 17 C 1.343596 0.000000 18 H 2.137457 1.079536 0.000000 19 H 2.140279 1.080096 1.799896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3299755 0.7477865 0.7321393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8392959728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000050 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) = -0.122639435689E-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 -0.000253347 -0.000041645 0.000263366 2 6 -0.000222614 -0.000017029 0.000202779 3 6 -0.000259076 -0.000030129 0.000249197 4 1 -0.000023237 -0.000004251 0.000024679 5 1 -0.000025464 -0.000002418 0.000023291 6 1 -0.000019764 -0.000000816 0.000017354 7 8 0.000659061 -0.000017707 -0.000605494 8 16 0.000987635 0.000079609 -0.001035236 9 8 0.000010585 0.000091783 -0.000016642 10 6 -0.000223969 -0.000029298 0.000242312 11 1 -0.000018461 -0.000002468 0.000021667 12 6 -0.000167886 -0.000008707 0.000153824 13 6 -0.000116291 0.000009169 0.000099409 14 1 -0.000005769 0.000000688 0.000005799 15 1 -0.000010041 0.000001392 0.000007272 16 6 -0.000169648 -0.000015459 0.000180369 17 6 -0.000124646 -0.000011330 0.000144071 18 1 -0.000010820 -0.000001290 0.000013513 19 1 -0.000006246 -0.000000092 0.000008470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035236 RMS 0.000248066 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 = 0.009809808 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 10.01134 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405788 -0.388598 1.891491 2 6 0 -1.161272 -1.659571 0.525748 3 6 0 -0.126255 -1.648887 1.387577 4 1 0 1.242961 -0.441015 2.588063 5 1 0 0.346901 -2.566534 1.733424 6 1 0 -1.564496 -2.593583 0.131913 7 8 0 1.062381 -0.724635 -1.752602 8 16 0 1.635613 0.371086 -1.079685 9 8 0 2.804718 0.625780 -0.335633 10 6 0 -0.122955 0.787729 1.501117 11 1 0 0.262865 1.735980 1.877378 12 6 0 -1.802843 -0.419815 0.052578 13 6 0 -2.831175 -0.480841 -0.809766 14 1 0 -3.343277 0.388201 -1.196059 15 1 0 -3.228686 -1.409355 -1.193422 16 6 0 -1.258285 0.866102 0.565173 17 6 0 -1.755308 2.061762 0.206537 18 1 0 -1.369979 3.000584 0.574683 19 1 0 -2.586318 2.185594 -0.472194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436453 0.000000 3 C 1.457850 1.346894 0.000000 4 H 1.090330 3.393871 2.185149 0.000000 5 H 2.184458 2.134397 1.088836 2.459911 0.000000 6 H 3.440944 1.090905 2.130183 4.306744 2.493794 7 O 3.717990 3.318074 3.482502 4.353668 4.007104 8 S 3.304160 3.810977 3.643056 3.777044 4.266612 9 O 3.426938 4.657669 4.090742 3.482117 4.529099 10 C 1.347482 2.831735 2.439263 2.134712 3.394969 11 H 2.129427 3.922351 3.442186 2.490978 4.305742 12 C 2.874130 1.473940 2.470584 3.963087 3.472038 13 C 4.217016 2.441635 3.675492 5.305225 4.573631 14 H 4.918524 3.452410 4.601536 6.003396 5.561452 15 H 4.875247 2.700436 4.042773 5.935735 4.763436 16 C 2.470330 2.527843 2.878022 3.472301 3.965403 17 C 3.676095 3.781943 4.221088 4.574405 5.307710 18 H 4.046467 4.665083 4.881110 4.767155 5.939964 19 H 4.600671 4.220420 4.920763 5.561262 6.004269 6 7 8 9 10 6 H 0.000000 7 O 3.734280 0.000000 8 S 4.527464 1.407841 0.000000 9 O 5.447286 2.620526 1.409002 0.000000 10 C 3.922504 3.778750 3.150665 3.459934 0.000000 11 H 5.013084 4.457646 3.534345 3.548376 1.090692 12 C 2.188235 3.400161 3.705472 4.740631 2.525559 13 C 2.637217 4.013496 4.555308 5.763046 3.779405 14 H 3.717339 4.577988 4.980280 6.212457 4.219580 15 H 2.434839 4.381185 5.181150 6.424916 4.661897 16 C 3.500129 3.645273 3.365300 4.168596 1.473468 17 C 4.659851 4.420589 4.001387 4.811427 2.442063 18 H 5.615033 5.020945 4.322590 4.888401 2.703715 19 H 4.924389 4.839616 4.635320 5.613816 3.451976 11 12 13 14 15 11 H 0.000000 12 C 3.499213 0.000000 13 C 4.659197 1.343439 0.000000 14 H 4.926133 2.141243 1.080141 0.000000 15 H 5.613722 2.136524 1.080438 1.801206 0.000000 16 C 2.189171 1.487574 2.485698 2.770834 3.486093 17 C 2.640240 2.486802 2.941970 2.699950 4.022360 18 H 2.441807 3.486989 4.021456 3.722094 5.101818 19 H 3.720281 2.770808 2.698849 2.080286 3.722427 16 17 18 19 16 C 0.000000 17 C 1.343597 0.000000 18 H 2.137424 1.079536 0.000000 19 H 2.140295 1.080087 1.799900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245989 0.7421727 0.7267418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4094579699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000489 -0.000039 0.000494 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) = -0.123856277512E-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=2.04D-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=4.58D-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 -0.000243025 -0.000035393 0.000255604 2 6 -0.000191035 -0.000011705 0.000173523 3 6 -0.000232343 -0.000023559 0.000222947 4 1 -0.000022957 -0.000003704 0.000024458 5 1 -0.000022188 -0.000002075 0.000020252 6 1 -0.000015904 -0.000000531 0.000013533 7 8 0.000613053 -0.000033426 -0.000552900 8 16 0.000936453 0.000067424 -0.000980697 9 8 -0.000008095 0.000078482 -0.000023668 10 6 -0.000221984 -0.000023806 0.000241828 11 1 -0.000019397 -0.000001993 0.000022728 12 6 -0.000152324 -0.000004281 0.000141042 13 6 -0.000108594 0.000011153 0.000094951 14 1 -0.000006425 0.000001092 0.000006400 15 1 -0.000008828 0.000001542 0.000006460 16 6 -0.000161952 -0.000010844 0.000174448 17 6 -0.000118569 -0.000007500 0.000137967 18 1 -0.000010844 -0.000000982 0.000013384 19 1 -0.000005041 0.000000106 0.000007740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980697 RMS 0.000233042 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 = 0.010972199 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 10.31472 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397278 -0.389603 1.900454 2 6 0 -1.167577 -1.659901 0.531436 3 6 0 -0.134077 -1.649624 1.395051 4 1 0 1.233329 -0.442446 2.598274 5 1 0 0.338232 -2.567470 1.741552 6 1 0 -1.570566 -2.593724 0.136956 7 8 0 1.078099 -0.725697 -1.766799 8 16 0 1.646845 0.371619 -1.093078 9 8 0 2.806276 0.628262 -0.335031 10 6 0 -0.130791 0.786875 1.509857 11 1 0 0.254601 1.734937 1.886933 12 6 0 -1.807929 -0.419888 0.057418 13 6 0 -2.834975 -0.480421 -0.806504 14 1 0 -3.346263 0.388856 -1.193330 15 1 0 -3.232262 -1.408717 -1.190890 16 6 0 -1.263878 0.865727 0.571286 17 6 0 -1.759435 2.061603 0.211338 18 1 0 -1.374495 3.000234 0.580379 19 1 0 -2.588728 2.185829 -0.469403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436521 0.000000 3 C 1.457884 1.346870 0.000000 4 H 1.090287 3.393871 2.185137 0.000000 5 H 2.184455 2.134367 1.088843 2.459858 0.000000 6 H 3.441000 1.090890 2.130171 4.306728 2.493777 7 O 3.745026 3.346294 3.510030 4.377007 4.030888 8 S 3.331983 3.832374 3.667137 3.802602 4.287871 9 O 3.440453 4.666687 4.102150 3.496407 4.540501 10 C 1.347413 2.831774 2.439205 2.134644 3.394893 11 H 2.129368 3.922357 3.442132 2.490966 4.305675 12 C 2.874133 1.473898 2.470484 3.963043 3.471948 13 C 4.217028 2.441613 3.675422 5.305191 4.573577 14 H 4.918495 3.452375 4.601440 6.003331 5.561375 15 H 4.875301 2.700450 4.042756 5.935735 4.763439 16 C 2.470219 2.527777 2.877852 3.472181 3.965239 17 C 3.675994 3.781845 4.220921 4.574316 5.307549 18 H 4.046328 4.664983 4.880933 4.767042 5.939788 19 H 4.600577 4.220307 4.920590 5.561169 6.004105 6 7 8 9 10 6 H 0.000000 7 O 3.758887 0.000000 8 S 4.545105 1.407648 0.000000 9 O 5.455338 2.621023 1.408823 0.000000 10 C 3.922532 3.806017 3.179261 3.472051 0.000000 11 H 5.013079 4.481364 3.560541 3.559902 1.090658 12 C 2.188202 3.427892 3.726338 4.748003 2.525599 13 C 2.637214 4.036641 4.571084 5.768464 3.779442 14 H 3.717330 4.598486 4.994145 6.216730 4.219586 15 H 2.434882 4.401977 5.194695 6.430064 4.661951 16 C 3.500071 3.672074 3.389183 4.176597 1.473439 17 C 4.659750 4.442259 4.019987 4.816504 2.442042 18 H 5.614929 5.040538 4.340343 4.893166 2.703644 19 H 4.924272 4.858585 4.649776 5.616952 3.451956 11 12 13 14 15 11 H 0.000000 12 C 3.499204 0.000000 13 C 4.659173 1.343447 0.000000 14 H 4.926071 2.141240 1.080135 0.000000 15 H 5.613713 2.136534 1.080427 1.801186 0.000000 16 C 2.189117 1.487568 2.485712 2.770848 3.486100 17 C 2.640203 2.486733 2.941882 2.699851 4.022261 18 H 2.441724 3.486917 4.021368 3.721990 5.101719 19 H 3.720235 2.770732 2.698734 2.080155 3.722290 16 17 18 19 16 C 0.000000 17 C 1.343599 0.000000 18 H 2.137391 1.079536 0.000000 19 H 2.140311 1.080077 1.799905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192784 0.7366520 0.7213739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9851346501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000486 -0.000027 0.000497 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) = -0.124996259482E-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=4.52D-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=8.83D-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 -0.000233357 -0.000029855 0.000248007 2 6 -0.000162400 -0.000006878 0.000147434 3 6 -0.000207881 -0.000017338 0.000199199 4 1 -0.000022742 -0.000003248 0.000024130 5 1 -0.000019204 -0.000001680 0.000017521 6 1 -0.000012354 -0.000000059 0.000010246 7 8 0.000572385 -0.000046518 -0.000507635 8 16 0.000887118 0.000054372 -0.000927286 9 8 -0.000025332 0.000067042 -0.000030373 10 6 -0.000219795 -0.000018817 0.000240775 11 1 -0.000020297 -0.000001720 0.000023547 12 6 -0.000138033 -0.000000302 0.000129552 13 6 -0.000101464 0.000012994 0.000090818 14 1 -0.000006951 0.000001387 0.000006941 15 1 -0.000007712 0.000001730 0.000005745 16 6 -0.000154597 -0.000006634 0.000168894 17 6 -0.000112706 -0.000004013 0.000132137 18 1 -0.000010852 -0.000000739 0.000013195 19 1 -0.000003825 0.000000276 0.000007153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927286 RMS 0.000219207 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 = 0.012171067 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 10.61811 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388583 -0.390466 1.909716 2 6 0 -1.173290 -1.660073 0.536538 3 6 0 -0.141503 -1.650197 1.402169 4 1 0 1.223279 -0.443732 2.609058 5 1 0 0.330238 -2.568217 1.749005 6 1 0 -1.575575 -2.593682 0.140876 7 8 0 1.093754 -0.727157 -1.780720 8 16 0 1.658082 0.371981 -1.106625 9 8 0 2.807528 0.630628 -0.334498 10 6 0 -0.139029 0.786147 1.519129 11 1 0 0.245525 1.734003 1.897479 12 6 0 -1.812844 -0.419837 0.062144 13 6 0 -2.838751 -0.479903 -0.803173 14 1 0 -3.349573 0.389580 -1.190133 15 1 0 -3.235610 -1.407977 -1.188508 16 6 0 -1.269573 0.865476 0.577577 17 6 0 -1.763610 2.061563 0.216236 18 1 0 -1.379257 2.999999 0.586384 19 1 0 -2.590934 2.186181 -0.466810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436589 0.000000 3 C 1.457915 1.346848 0.000000 4 H 1.090245 3.393872 2.185125 0.000000 5 H 2.184452 2.134338 1.088850 2.459807 0.000000 6 H 3.441056 1.090875 2.130161 4.306715 2.493762 7 O 3.772260 3.373352 3.536757 4.400825 4.053569 8 S 3.360248 3.853037 3.690767 3.828934 4.308429 9 O 3.454045 4.674711 4.112780 3.511213 4.550886 10 C 1.347350 2.831814 2.439151 2.134580 3.394821 11 H 2.129315 3.922365 3.442082 2.490959 4.305615 12 C 2.874137 1.473860 2.470391 3.963002 3.471863 13 C 4.217042 2.441595 3.675360 5.305159 4.573528 14 H 4.918470 3.452344 4.601351 6.003269 5.561304 15 H 4.875355 2.700463 4.042744 5.935737 4.763446 16 C 2.470115 2.527717 2.877692 3.472068 3.965084 17 C 3.675902 3.781752 4.220762 4.574233 5.307396 18 H 4.046199 4.664888 4.880765 4.766937 5.939621 19 H 4.600490 4.220201 4.920427 5.561082 6.003948 6 7 8 9 10 6 H 0.000000 7 O 3.781767 0.000000 8 S 4.561574 1.407472 0.000000 9 O 5.462028 2.621481 1.408653 0.000000 10 C 3.922561 3.833907 3.208695 3.484583 0.000000 11 H 5.013074 4.506213 3.588184 3.572537 1.090624 12 C 2.188172 3.455272 3.747042 4.754855 2.525640 13 C 2.637216 4.059721 4.586862 5.773509 3.779479 14 H 3.717325 4.619421 5.008383 6.220942 4.219592 15 H 2.434929 4.422401 5.207992 6.434653 4.662005 16 C 3.500018 3.699103 3.413391 4.184470 1.473412 17 C 4.659651 4.464227 4.038889 4.821431 2.442024 18 H 5.614828 5.060698 4.358691 4.898073 2.703576 19 H 4.924158 4.877585 4.664207 5.619667 3.451940 11 12 13 14 15 11 H 0.000000 12 C 3.499195 0.000000 13 C 4.659148 1.343453 0.000000 14 H 4.926008 2.141236 1.080128 0.000000 15 H 5.613702 2.136543 1.080417 1.801166 0.000000 16 C 2.189064 1.487564 2.485726 2.770862 3.486108 17 C 2.640170 2.486668 2.941797 2.699756 4.022163 18 H 2.441646 3.486848 4.021282 3.721888 5.101622 19 H 3.720192 2.770659 2.698622 2.080026 3.722154 16 17 18 19 16 C 0.000000 17 C 1.343601 0.000000 18 H 2.137357 1.079537 0.000000 19 H 2.140327 1.080068 1.799911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3140188 0.7312303 0.7160480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5667059609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.126066591585E-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=2.02D-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=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.66D-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 -0.000224062 -0.000025022 0.000240169 2 6 -0.000136560 -0.000002490 0.000124241 3 6 -0.000185495 -0.000011435 0.000177685 4 1 -0.000022558 -0.000002884 0.000023650 5 1 -0.000016500 -0.000001220 0.000015068 6 1 -0.000009096 0.000000607 0.000007459 7 8 0.000536439 -0.000057189 -0.000468538 8 16 0.000838824 0.000040756 -0.000874163 9 8 -0.000040968 0.000057277 -0.000036724 10 6 -0.000217040 -0.000014345 0.000238710 11 1 -0.000021118 -0.000001659 0.000024066 12 6 -0.000124907 0.000003235 0.000119157 13 6 -0.000094908 0.000014672 0.000086975 14 1 -0.000007348 0.000001565 0.000007424 15 1 -0.000006704 0.000001955 0.000005132 16 6 -0.000147431 -0.000002831 0.000163460 17 6 -0.000107094 -0.000000853 0.000126564 18 1 -0.000010841 -0.000000560 0.000012944 19 1 -0.000002634 0.000000421 0.000006721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874163 RMS 0.000206268 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 = 0.013390131 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 10.92149 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379722 -0.391186 1.919252 2 6 0 -1.178407 -1.660084 0.541059 3 6 0 -0.148523 -1.650603 1.408926 4 1 0 1.212836 -0.444870 2.620382 5 1 0 0.322928 -2.568772 1.755784 6 1 0 -1.579530 -2.593456 0.143699 7 8 0 1.109381 -0.729002 -1.794429 8 16 0 1.669284 0.372149 -1.120263 9 8 0 2.808461 0.632892 -0.334042 10 6 0 -0.147650 0.785546 1.528901 11 1 0 0.235661 1.733178 1.908976 12 6 0 -1.817582 -0.419659 0.066756 13 6 0 -2.842502 -0.479285 -0.799769 14 1 0 -3.353203 0.390374 -1.186475 15 1 0 -3.238735 -1.407132 -1.186265 16 6 0 -1.275359 0.865353 0.584034 17 6 0 -1.767826 2.061645 0.221228 18 1 0 -1.384253 2.999884 0.592688 19 1 0 -2.592937 2.186654 -0.464404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436654 0.000000 3 C 1.457945 1.346828 0.000000 4 H 1.090204 3.393873 2.185112 0.000000 5 H 2.184451 2.134311 1.088858 2.459761 0.000000 6 H 3.441110 1.090860 2.130153 4.306702 2.493747 7 O 3.799729 3.399322 3.562745 4.425154 4.075202 8 S 3.388849 3.872894 3.713858 3.855942 4.328203 9 O 3.467686 4.681737 4.122625 3.526501 4.560252 10 C 1.347291 2.831854 2.439101 2.134520 3.394756 11 H 2.129269 3.922374 3.442038 2.490957 4.305562 12 C 2.874142 1.473825 2.470304 3.962962 3.471784 13 C 4.217056 2.441581 3.675302 5.305128 4.573484 14 H 4.918445 3.452316 4.601268 6.003208 5.561239 15 H 4.875409 2.700478 4.042735 5.935739 4.763455 16 C 2.470018 2.527662 2.877540 3.471960 3.964938 17 C 3.675817 3.781663 4.220611 4.574157 5.307248 18 H 4.046076 4.664797 4.880604 4.766838 5.939460 19 H 4.600410 4.220099 4.920271 5.561001 6.003797 6 7 8 9 10 6 H 0.000000 7 O 3.802994 0.000000 8 S 4.576811 1.407311 0.000000 9 O 5.467360 2.621900 1.408494 0.000000 10 C 3.922590 3.862448 3.238860 3.497492 0.000000 11 H 5.013071 4.532210 3.617176 3.586232 1.090593 12 C 2.188146 3.482357 3.767520 4.761174 2.525680 13 C 2.637224 4.082779 4.602594 5.778168 3.779515 14 H 3.717327 4.640826 5.022957 6.225075 4.219597 15 H 2.434981 4.442503 5.221000 6.438677 4.662057 16 C 3.499967 3.726397 3.437848 4.192194 1.473387 17 C 4.659552 4.486524 4.058044 4.826185 2.442010 18 H 5.614728 5.081449 4.377589 4.903094 2.703512 19 H 4.924046 4.896649 4.678580 5.621946 3.451927 11 12 13 14 15 11 H 0.000000 12 C 3.499184 0.000000 13 C 4.659119 1.343460 0.000000 14 H 4.925940 2.141232 1.080122 0.000000 15 H 5.613689 2.136549 1.080407 1.801148 0.000000 16 C 2.189012 1.487561 2.485740 2.770874 3.486115 17 C 2.640142 2.486606 2.941715 2.699665 4.022067 18 H 2.441573 3.486782 4.021199 3.721790 5.101526 19 H 3.720153 2.770591 2.698515 2.079907 3.722021 16 17 18 19 16 C 0.000000 17 C 1.343603 0.000000 18 H 2.137324 1.079538 0.000000 19 H 2.140344 1.080058 1.799917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3088286 0.7259119 0.7107733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1544508750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000477 -0.000003 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) = -0.127072828561E-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=4.40D-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=8.75D-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 -0.000214863 -0.000020863 0.000231741 2 6 -0.000113376 0.000001506 0.000103694 3 6 -0.000164990 -0.000005838 0.000158123 4 1 -0.000022370 -0.000002606 0.000022991 5 1 -0.000014063 -0.000000689 0.000012873 6 1 -0.000006131 0.000001457 0.000005144 7 8 0.000504621 -0.000065607 -0.000434512 8 16 0.000790861 0.000026809 -0.000820662 9 8 -0.000054863 0.000049011 -0.000042706 10 6 -0.000213439 -0.000010384 0.000235314 11 1 -0.000021818 -0.000001801 0.000024254 12 6 -0.000112849 0.000006336 0.000109680 13 6 -0.000088908 0.000016176 0.000083368 14 1 -0.000007618 0.000001618 0.000007857 15 1 -0.000005800 0.000002210 0.000004611 16 6 -0.000140345 0.000000562 0.000157949 17 6 -0.000101744 0.000001998 0.000121215 18 1 -0.000010809 -0.000000438 0.000012633 19 1 -0.000001497 0.000000544 0.000006434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820662 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 = 0.014627239 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 11.22487 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370717 -0.391763 1.929029 2 6 0 -1.182939 -1.659930 0.545014 3 6 0 -0.155133 -1.650838 1.415319 4 1 0 1.202030 -0.445863 2.632200 5 1 0 0.316300 -2.569130 1.761898 6 1 0 -1.582458 -2.593039 0.145466 7 8 0 1.125025 -0.731215 -1.807992 8 16 0 1.680410 0.372099 -1.133927 9 8 0 2.809068 0.635076 -0.333673 10 6 0 -0.156625 0.785072 1.539134 11 1 0 0.225049 1.732463 1.921364 12 6 0 -1.822144 -0.419351 0.071255 13 6 0 -2.846233 -0.478566 -0.796290 14 1 0 -3.357151 0.391240 -1.182362 15 1 0 -3.241648 -1.406182 -1.184148 16 6 0 -1.281225 0.865358 0.590644 17 6 0 -1.772081 2.061851 0.226313 18 1 0 -1.389473 2.999888 0.599280 19 1 0 -2.594748 2.187250 -0.462161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436718 0.000000 3 C 1.457973 1.346811 0.000000 4 H 1.090164 3.393874 2.185098 0.000000 5 H 2.184451 2.134285 1.088865 2.459717 0.000000 6 H 3.441164 1.090847 2.130148 4.306691 2.493734 7 O 3.827471 3.424303 3.588070 4.450019 4.095862 8 S 3.417671 3.891883 3.736328 3.883507 4.347117 9 O 3.481346 4.687778 4.131690 3.542232 4.568616 10 C 1.347237 2.831895 2.439055 2.134465 3.394695 11 H 2.129228 3.922385 3.441997 2.490961 4.305515 12 C 2.874148 1.473793 2.470222 3.962925 3.471710 13 C 4.217069 2.441570 3.675250 5.305096 4.573445 14 H 4.918419 3.452292 4.601190 6.003145 5.561178 15 H 4.875459 2.700495 4.042730 5.935739 4.763469 16 C 2.469927 2.527611 2.877397 3.471859 3.964799 17 C 3.675737 3.781575 4.220464 4.574085 5.307103 18 H 4.045961 4.664708 4.880448 4.766745 5.939302 19 H 4.600335 4.220000 4.920120 5.560925 6.003649 6 7 8 9 10 6 H 0.000000 7 O 3.822676 0.000000 8 S 4.590773 1.407167 0.000000 9 O 5.471362 2.622284 1.408344 0.000000 10 C 3.922620 3.891659 3.269633 3.510733 0.000000 11 H 5.013070 4.559360 3.647392 3.600917 1.090562 12 C 2.188122 3.509222 3.787709 4.766961 2.525719 13 C 2.637239 4.105881 4.618238 5.782443 3.779547 14 H 3.717336 4.662748 5.037829 6.229124 4.219598 15 H 2.435039 4.462353 5.233685 6.442144 4.662105 16 C 3.499919 3.754004 3.462475 4.199749 1.473365 17 C 4.659453 4.509195 4.077402 4.830755 2.441999 18 H 5.614626 5.102822 4.396984 4.908207 2.703452 19 H 4.923932 4.915833 4.692869 5.623788 3.451917 11 12 13 14 15 11 H 0.000000 12 C 3.499173 0.000000 13 C 4.659085 1.343465 0.000000 14 H 4.925865 2.141228 1.080116 0.000000 15 H 5.613670 2.136554 1.080397 1.801130 0.000000 16 C 2.188961 1.487560 2.485753 2.770885 3.486121 17 C 2.640118 2.486546 2.941639 2.699584 4.021975 18 H 2.441507 3.486719 4.021120 3.721699 5.101434 19 H 3.720119 2.770527 2.698418 2.079807 3.721895 16 17 18 19 16 C 0.000000 17 C 1.343604 0.000000 18 H 2.137291 1.079540 0.000000 19 H 2.140360 1.080048 1.799924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037187 0.7206985 0.7055564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7485321762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000472 0.000010 0.000502 Rot= 1.000000 -0.000028 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) = -0.128019058002E-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=2.01D-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=7.91D-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 -0.000205528 -0.000017334 0.000222470 2 6 -0.000092718 0.000005146 0.000085560 3 6 -0.000146172 -0.000000550 0.000140254 4 1 -0.000022143 -0.000002407 0.000022136 5 1 -0.000011873 -0.000000096 0.000010906 6 1 -0.000003458 0.000002464 0.000003266 7 8 0.000476382 -0.000071944 -0.000404569 8 16 0.000742640 0.000012764 -0.000766349 9 8 -0.000066885 0.000042059 -0.000048296 10 6 -0.000208802 -0.000006918 0.000230394 11 1 -0.000022361 -0.000002123 0.000024102 12 6 -0.000101792 0.000009009 0.000100976 13 6 -0.000083415 0.000017496 0.000079932 14 1 -0.000007763 0.000001553 0.000008236 15 1 -0.000005002 0.000002488 0.000004178 16 6 -0.000133267 0.000003552 0.000152215 17 6 -0.000096650 0.000004559 0.000116047 18 1 -0.000010749 -0.000000368 0.000012262 19 1 -0.000000445 0.000000649 0.000006278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766349 RMS 0.000182092 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 = 0.015887463 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 11.52826 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361594 -0.392196 1.939010 2 6 0 -1.186901 -1.659607 0.548425 3 6 0 -0.161335 -1.650901 1.421349 4 1 0 1.190898 -0.446713 2.644456 5 1 0 0.310344 -2.569290 1.767360 6 1 0 -1.584397 -2.592429 0.146228 7 8 0 1.140747 -0.733781 -1.821480 8 16 0 1.691419 0.371811 -1.147550 9 8 0 2.809350 0.637199 -0.333402 10 6 0 -0.165926 0.784723 1.549780 11 1 0 0.213737 1.731854 1.934570 12 6 0 -1.826537 -0.418912 0.075645 13 6 0 -2.849950 -0.477745 -0.792732 14 1 0 -3.361413 0.392177 -1.177804 15 1 0 -3.244370 -1.405126 -1.182138 16 6 0 -1.287166 0.865492 0.597393 17 6 0 -1.776376 2.062183 0.231497 18 1 0 -1.394909 3.000014 0.606151 19 1 0 -2.596390 2.187973 -0.460051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436780 0.000000 3 C 1.458001 1.346796 0.000000 4 H 1.090125 3.393875 2.185084 0.000000 5 H 2.184451 2.134261 1.088872 2.459675 0.000000 6 H 3.441217 1.090835 2.130144 4.306681 2.493722 7 O 3.855521 3.448412 3.612819 4.475433 4.115633 8 S 3.446592 3.909951 3.758098 3.911497 4.365105 9 O 3.495000 4.692864 4.139991 3.558355 4.576003 10 C 1.347188 2.831935 2.439012 2.134413 3.394639 11 H 2.129194 3.922397 3.441962 2.490971 4.305476 12 C 2.874154 1.473764 2.470145 3.962887 3.471640 13 C 4.217077 2.441563 3.675200 5.305061 4.573411 14 H 4.918388 3.452272 4.601115 6.003077 5.561121 15 H 4.875506 2.700515 4.042728 5.935736 4.763486 16 C 2.469842 2.527563 2.877261 3.471764 3.964667 17 C 3.675662 3.781487 4.220319 4.574019 5.306959 18 H 4.045850 4.664619 4.880293 4.766656 5.939145 19 H 4.600264 4.219900 4.919970 5.560852 6.003499 6 7 8 9 10 6 H 0.000000 7 O 3.840945 0.000000 8 S 4.603428 1.407037 0.000000 9 O 5.474081 2.622632 1.408204 0.000000 10 C 3.922649 3.921561 3.300882 3.524260 0.000000 11 H 5.013070 4.587658 3.678686 3.616514 1.090534 12 C 2.188102 3.535958 3.807554 4.772226 2.525756 13 C 2.637263 4.129108 4.633754 5.786343 3.779573 14 H 3.717353 4.685247 5.052963 6.233086 4.219590 15 H 2.435108 4.482043 5.246018 6.445073 4.662149 16 C 3.499873 3.781980 3.487193 4.207130 1.473345 17 C 4.659349 4.532299 4.096917 4.835140 2.441992 18 H 5.614521 5.124857 4.416825 4.913395 2.703396 19 H 4.923813 4.935212 4.707058 5.625208 3.451910 11 12 13 14 15 11 H 0.000000 12 C 3.499159 0.000000 13 C 4.659043 1.343470 0.000000 14 H 4.925779 2.141224 1.080110 0.000000 15 H 5.613645 2.136559 1.080388 1.801114 0.000000 16 C 2.188912 1.487560 2.485764 2.770893 3.486126 17 C 2.640100 2.486490 2.941570 2.699516 4.021889 18 H 2.441448 3.486659 4.021048 3.721619 5.101346 19 H 3.720090 2.770467 2.698336 2.079738 3.721779 16 17 18 19 16 C 0.000000 17 C 1.343606 0.000000 18 H 2.137258 1.079542 0.000000 19 H 2.140376 1.080039 1.799932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2987022 0.7155899 0.7004016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3490011850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000467 0.000022 0.000504 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) = -0.128908169444E-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=2.00D-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=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-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 -0.000195882 -0.000014371 0.000212206 2 6 -0.000074457 0.000008458 0.000069622 3 6 -0.000128866 0.000004413 0.000123854 4 1 -0.000021836 -0.000002275 0.000021077 5 1 -0.000009913 0.000000551 0.000009140 6 1 -0.000001079 0.000003594 0.000001786 7 8 0.000451205 -0.000076393 -0.000377849 8 16 0.000693731 -0.000001148 -0.000711081 9 8 -0.000076886 0.000036241 -0.000053430 10 6 -0.000203036 -0.000003925 0.000223890 11 1 -0.000022725 -0.000002596 0.000023615 12 6 -0.000091665 0.000011281 0.000092931 13 6 -0.000078377 0.000018625 0.000076610 14 1 -0.000007789 0.000001379 0.000008558 15 1 -0.000004304 0.000002779 0.000003819 16 6 -0.000126158 0.000006142 0.000146168 17 6 -0.000091802 0.000006848 0.000111013 18 1 -0.000010658 -0.000000343 0.000011834 19 1 0.000000499 0.000000740 0.000006235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711081 RMS 0.000170494 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 = 0.017177953 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 11.83165 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352377 -0.392488 1.949151 2 6 0 -1.190317 -1.659113 0.551314 3 6 0 -0.167134 -1.650789 1.427013 4 1 0 1.179484 -0.447425 2.657080 5 1 0 0.305046 -2.569247 1.772182 6 1 0 -1.585397 -2.591617 0.146044 7 8 0 1.156616 -0.736687 -1.834959 8 16 0 1.702270 0.371266 -1.161066 9 8 0 2.809313 0.639283 -0.333242 10 6 0 -0.175519 0.784497 1.560789 11 1 0 0.201777 1.731345 1.948514 12 6 0 -1.830771 -0.418339 0.079930 13 6 0 -2.853664 -0.476821 -0.789088 14 1 0 -3.365989 0.393183 -1.172809 15 1 0 -3.246922 -1.403961 -1.180213 16 6 0 -1.293174 0.865755 0.604266 17 6 0 -1.780720 2.062641 0.236784 18 1 0 -1.400556 3.000262 0.613294 19 1 0 -2.597889 2.188825 -0.458035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436840 0.000000 3 C 1.458027 1.346782 0.000000 4 H 1.090086 3.393876 2.185070 0.000000 5 H 2.184453 2.134238 1.088880 2.459637 0.000000 6 H 3.441268 1.090823 2.130143 4.306672 2.493712 7 O 3.883911 3.471781 3.637082 4.501402 4.134600 8 S 3.475483 3.927053 3.779092 3.939772 4.382099 9 O 3.508619 4.697031 4.147550 3.574816 4.582448 10 C 1.347143 2.831975 2.438972 2.134366 3.394588 11 H 2.129167 3.922410 3.441932 2.490987 4.305444 12 C 2.874158 1.473738 2.470071 3.962850 3.471575 13 C 4.217080 2.441560 3.675153 5.305018 4.573379 14 H 4.918349 3.452256 4.601040 6.002999 5.561066 15 H 4.875546 2.700540 4.042728 5.935727 4.763508 16 C 2.469763 2.527517 2.877130 3.471675 3.964539 17 C 3.675590 3.781396 4.220174 4.573956 5.306812 18 H 4.045744 4.664527 4.880138 4.766573 5.938983 19 H 4.600195 4.219795 4.919819 5.560783 6.003345 6 7 8 9 10 6 H 0.000000 7 O 3.857950 0.000000 8 S 4.614755 1.406922 0.000000 9 O 5.475574 2.622948 1.408073 0.000000 10 C 3.922678 3.952175 3.332468 3.538031 0.000000 11 H 5.013072 4.617096 3.710901 3.632941 1.090507 12 C 2.188084 3.562672 3.827000 4.776992 2.525790 13 C 2.637297 4.152557 4.649103 5.789888 3.779590 14 H 3.717380 4.708397 5.068320 6.236970 4.219571 15 H 2.435190 4.501677 5.257975 6.447495 4.662184 16 C 3.499826 3.810395 3.511922 4.214334 1.473327 17 C 4.659238 4.555909 4.116547 4.839348 2.441989 18 H 5.614409 5.147607 4.437060 4.918653 2.703345 19 H 4.923685 4.954882 4.721138 5.626233 3.451908 11 12 13 14 15 11 H 0.000000 12 C 3.499143 0.000000 13 C 4.658990 1.343475 0.000000 14 H 4.925676 2.141219 1.080105 0.000000 15 H 5.613609 2.136562 1.080379 1.801100 0.000000 16 C 2.188865 1.487561 2.485775 2.770899 3.486131 17 C 2.640089 2.486437 2.941511 2.699466 4.021810 18 H 2.441400 3.486602 4.020983 3.721551 5.101266 19 H 3.720067 2.770412 2.698275 2.079713 3.721679 16 17 18 19 16 C 0.000000 17 C 1.343607 0.000000 18 H 2.137225 1.079545 0.000000 19 H 2.140393 1.080029 1.799939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937935 0.7105836 0.6953116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9558201368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.129742171075E-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=8.53D-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=9.14D-09 Max=9.47D-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 -0.000185826 -0.000011912 0.000200900 2 6 -0.000058458 0.000011465 0.000055666 3 6 -0.000112917 0.000009037 0.000108739 4 1 -0.000021427 -0.000002200 0.000019830 5 1 -0.000008164 0.000001237 0.000007555 6 1 0.000001004 0.000004807 0.000000661 7 8 0.000428661 -0.000079058 -0.000353562 8 16 0.000643929 -0.000014793 -0.000655016 9 8 -0.000084814 0.000031378 -0.000058068 10 6 -0.000196124 -0.000001379 0.000215843 11 1 -0.000022895 -0.000003188 0.000022820 12 6 -0.000082406 0.000013167 0.000085444 13 6 -0.000073738 0.000019565 0.000073353 14 1 -0.000007702 0.000001106 0.000008822 15 1 -0.000003701 0.000003073 0.000003526 16 6 -0.000119015 0.000008350 0.000139773 17 6 -0.000087196 0.000008876 0.000106086 18 1 -0.000010531 -0.000000355 0.000011353 19 1 0.000001318 0.000000823 0.000006275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655016 RMS 0.000159085 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 = 0.018518040 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 12.13504 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343096 -0.392642 1.959404 2 6 0 -1.193211 -1.658442 0.553706 3 6 0 -0.172535 -1.650501 1.432310 4 1 0 1.167835 -0.448005 2.670001 5 1 0 0.300394 -2.568998 1.776373 6 1 0 -1.585511 -2.590596 0.144976 7 8 0 1.172712 -0.739924 -1.848497 8 16 0 1.712920 0.370446 -1.174407 9 8 0 2.808968 0.641346 -0.333208 10 6 0 -0.185372 0.784390 1.572107 11 1 0 0.189224 1.730933 1.963114 12 6 0 -1.834857 -0.417632 0.084118 13 6 0 -2.857389 -0.475793 -0.785351 14 1 0 -3.370879 0.394260 -1.167387 15 1 0 -3.249331 -1.402687 -1.178354 16 6 0 -1.299246 0.866149 0.611251 17 6 0 -1.785123 2.063227 0.242187 18 1 0 -1.406412 3.000632 0.620705 19 1 0 -2.599283 2.189811 -0.456069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436899 0.000000 3 C 1.458052 1.346769 0.000000 4 H 1.090049 3.393877 2.185056 0.000000 5 H 2.184456 2.134217 1.088888 2.459601 0.000000 6 H 3.441320 1.090812 2.130143 4.306665 2.493705 7 O 3.912669 3.494544 3.660948 4.527921 4.152846 8 S 3.504211 3.943140 3.799230 3.968180 4.398030 9 O 3.522177 4.700327 4.154394 3.591555 4.587983 10 C 1.347101 2.832015 2.438935 2.134324 3.394540 11 H 2.129145 3.922425 3.441906 2.491011 4.305419 12 C 2.874161 1.473713 2.470001 3.962811 3.471512 13 C 4.217073 2.441561 3.675106 5.304966 4.573350 14 H 4.918298 3.452243 4.600965 6.002906 5.561013 15 H 4.875578 2.700569 4.042729 5.935707 4.763533 16 C 2.469688 2.527472 2.877003 3.471591 3.964416 17 C 3.675520 3.781299 4.220025 4.573897 5.306658 18 H 4.045640 4.664430 4.879979 4.766493 5.938816 19 H 4.600127 4.219684 4.919663 5.560716 6.003181 6 7 8 9 10 6 H 0.000000 7 O 3.873850 0.000000 8 S 4.624737 1.406821 0.000000 9 O 5.475907 2.623232 1.407951 0.000000 10 C 3.922706 3.983523 3.364253 3.552008 0.000000 11 H 5.013075 4.647662 3.743877 3.650116 1.090482 12 C 2.188070 3.589476 3.845995 4.781287 2.525820 13 C 2.637342 4.176333 4.664249 5.793103 3.779596 14 H 3.717418 4.732283 5.083860 6.240787 4.219536 15 H 2.435288 4.521373 5.269531 6.449445 4.662209 16 C 3.499778 3.839324 3.536587 4.221370 1.473311 17 C 4.659116 4.580109 4.136249 4.843398 2.441990 18 H 5.614288 5.171131 4.457638 4.923983 2.703300 19 H 4.923543 4.974952 4.735102 5.626901 3.451908 11 12 13 14 15 11 H 0.000000 12 C 3.499123 0.000000 13 C 4.658922 1.343478 0.000000 14 H 4.925553 2.141214 1.080100 0.000000 15 H 5.613560 2.136565 1.080371 1.801086 0.000000 16 C 2.188819 1.487562 2.485783 2.770902 3.486135 17 C 2.640087 2.486387 2.941465 2.699439 4.021741 18 H 2.441364 3.486548 4.020928 3.721502 5.101194 19 H 3.720052 2.770362 2.698239 2.079745 3.721599 16 17 18 19 16 C 0.000000 17 C 1.343607 0.000000 18 H 2.137192 1.079549 0.000000 19 H 2.140408 1.080019 1.799948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890081 0.7056760 0.6902883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5688988951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000043 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) = -0.130522518778E-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=1.97D-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=9.34D-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 -0.000175332 -0.000009889 0.000188601 2 6 -0.000044577 0.000014182 0.000043493 3 6 -0.000098198 0.000013311 0.000094766 4 1 -0.000020899 -0.000002171 0.000018417 5 1 -0.000006608 0.000001950 0.000006130 6 1 0.000002796 0.000006066 -0.000000150 7 8 0.000408392 -0.000079999 -0.000330990 8 16 0.000593192 -0.000028094 -0.000598648 9 8 -0.000090621 0.000027298 -0.000062121 10 6 -0.000188125 0.000000749 0.000206395 11 1 -0.000022866 -0.000003871 0.000021750 12 6 -0.000073962 0.000014692 0.000078442 13 6 -0.000069447 0.000020317 0.000070122 14 1 -0.000007509 0.000000748 0.000009025 15 1 -0.000003185 0.000003366 0.000003287 16 6 -0.000111861 0.000010184 0.000133038 17 6 -0.000082821 0.000010660 0.000101238 18 1 -0.000010370 -0.000000399 0.000010829 19 1 0.000002000 0.000000901 0.000006377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598648 RMS 0.000147837 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 = 0.019914774 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 12.43843 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333781 -0.392658 1.969721 2 6 0 -1.195609 -1.657587 0.555622 3 6 0 -0.177541 -1.650033 1.437233 4 1 0 1.156005 -0.448456 2.683137 5 1 0 0.296377 -2.568537 1.779939 6 1 0 -1.584794 -2.589357 0.143081 7 8 0 1.189116 -0.743488 -1.862152 8 16 0 1.723325 0.369335 -1.187508 9 8 0 2.808331 0.643408 -0.333314 10 6 0 -0.195452 0.784401 1.583682 11 1 0 0.176134 1.730610 1.978289 12 6 0 -1.838810 -0.416786 0.088214 13 6 0 -2.861140 -0.474660 -0.781517 14 1 0 -3.376087 0.395405 -1.161545 15 1 0 -3.251625 -1.401300 -1.176540 16 6 0 -1.305382 0.866675 0.618338 17 6 0 -1.789599 2.063944 0.247716 18 1 0 -1.412481 3.001126 0.628383 19 1 0 -2.600609 2.190934 -0.454107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436956 0.000000 3 C 1.458076 1.346758 0.000000 4 H 1.090013 3.393878 2.185042 0.000000 5 H 2.184460 2.134199 1.088896 2.459567 0.000000 6 H 3.441370 1.090802 2.130145 4.306660 2.493700 7 O 3.941818 3.516834 3.684497 4.554975 4.170445 8 S 3.532642 3.958168 3.818430 3.996565 4.412824 9 O 3.535647 4.702800 4.160546 3.608508 4.592640 10 C 1.347064 2.832053 2.438901 2.134286 3.394496 11 H 2.129130 3.922441 3.441886 2.491042 4.305400 12 C 2.874161 1.473691 2.469932 3.962770 3.471453 13 C 4.217055 2.441567 3.675059 5.304900 4.573324 14 H 4.918231 3.452235 4.600887 6.002795 5.560960 15 H 4.875598 2.700606 4.042731 5.935674 4.763563 16 C 2.469618 2.527426 2.876879 3.471512 3.964294 17 C 3.675451 3.781194 4.219871 4.573840 5.306494 18 H 4.045539 4.664326 4.879815 4.766419 5.938638 19 H 4.600059 4.219561 4.919498 5.560651 6.003004 6 7 8 9 10 6 H 0.000000 7 O 3.888801 0.000000 8 S 4.633355 1.406733 0.000000 9 O 5.475150 2.623487 1.407836 0.000000 10 C 3.922734 4.015625 3.396098 3.566156 0.000000 11 H 5.013080 4.679346 3.777452 3.667967 1.090460 12 C 2.188059 3.616489 3.864486 4.785145 2.525846 13 C 2.637401 4.200549 4.679153 5.796021 3.779588 14 H 3.717471 4.756995 5.099545 6.244558 4.219482 15 H 2.435407 4.541251 5.280662 6.450963 4.662221 16 C 3.499728 3.868846 3.561108 4.228253 1.473297 17 C 4.658981 4.604993 4.155984 4.847316 2.441995 18 H 5.614152 5.195498 4.478511 4.929396 2.703262 19 H 4.923383 4.995542 4.748948 5.627261 3.451913 11 12 13 14 15 11 H 0.000000 12 C 3.499098 0.000000 13 C 4.658838 1.343480 0.000000 14 H 4.925404 2.141208 1.080095 0.000000 15 H 5.613496 2.136567 1.080363 1.801073 0.000000 16 C 2.188776 1.487564 2.485790 2.770902 3.486138 17 C 2.640095 2.486339 2.941433 2.699441 4.021684 18 H 2.441342 3.486497 4.020885 3.721475 5.101132 19 H 3.720047 2.770317 2.698234 2.079846 3.721542 16 17 18 19 16 C 0.000000 17 C 1.343607 0.000000 18 H 2.137160 1.079553 0.000000 19 H 2.140424 1.080009 1.799957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843624 0.7008629 0.6853336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1881417615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.131250421804E-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=9.55D-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 -0.000164442 -0.000008234 0.000175438 2 6 -0.000032665 0.000016626 0.000032904 3 6 -0.000084610 0.000017225 0.000081836 4 1 -0.000020245 -0.000002176 0.000016871 5 1 -0.000005229 0.000002682 0.000004846 6 1 0.000004304 0.000007335 -0.000000692 7 8 0.000390095 -0.000079216 -0.000309498 8 16 0.000541689 -0.000041054 -0.000542702 9 8 -0.000094330 0.000023845 -0.000065505 10 6 -0.000179161 0.000002483 0.000195759 11 1 -0.000022648 -0.000004620 0.000020452 12 6 -0.000066284 0.000015878 0.000071877 13 6 -0.000065453 0.000020891 0.000066889 14 1 -0.000007218 0.000000313 0.000009171 15 1 -0.000002750 0.000003650 0.000003093 16 6 -0.000104738 0.000011656 0.000126013 17 6 -0.000078679 0.000012211 0.000096470 18 1 -0.000010174 -0.000000468 0.000010267 19 1 0.000002538 0.000000973 0.000006512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542702 RMS 0.000136778 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 = 0.021382918 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 12.74182 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324465 -0.392538 1.980046 2 6 0 -1.197538 -1.656543 0.557083 3 6 0 -0.182152 -1.649380 1.441770 4 1 0 1.144049 -0.448784 2.696406 5 1 0 0.292987 -2.567859 1.782877 6 1 0 -1.583302 -2.587890 0.140417 7 8 0 1.205914 -0.747377 -1.875974 8 16 0 1.733436 0.367915 -1.200304 9 8 0 2.807420 0.645482 -0.333576 10 6 0 -0.205729 0.784526 1.595464 11 1 0 0.162558 1.730372 1.993959 12 6 0 -1.842645 -0.415798 0.092223 13 6 0 -2.864931 -0.473418 -0.777577 14 1 0 -3.381617 0.396620 -1.155290 15 1 0 -3.253830 -1.399797 -1.174752 16 6 0 -1.311582 0.867334 0.625515 17 6 0 -1.794165 2.064794 0.253385 18 1 0 -1.418767 3.001744 0.636332 19 1 0 -2.601911 2.192201 -0.452102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437012 0.000000 3 C 1.458100 1.346748 0.000000 4 H 1.089978 3.393879 2.185029 0.000000 5 H 2.184465 2.134182 1.088905 2.459536 0.000000 6 H 3.441421 1.090793 2.130150 4.306657 2.493699 7 O 3.971367 3.538775 3.707798 4.582537 4.187455 8 S 3.560634 3.972084 3.836602 4.024764 4.426401 9 O 3.549000 4.704496 4.166028 3.625606 4.596445 10 C 1.347030 2.832091 2.438868 2.134251 3.394455 11 H 2.129121 3.922457 3.441870 2.491080 4.305387 12 C 2.874157 1.473671 2.469866 3.962726 3.471397 13 C 4.217023 2.441578 3.675009 5.304818 4.573298 14 H 4.918145 3.452231 4.600805 6.002659 5.560905 15 H 4.875604 2.700649 4.042732 5.935624 4.763596 16 C 2.469551 2.527379 2.876757 3.471438 3.964174 17 C 3.675382 3.781077 4.219708 4.573787 5.306319 18 H 4.045439 4.664211 4.879642 4.766348 5.938446 19 H 4.599989 4.219425 4.919322 5.560586 6.002810 6 7 8 9 10 6 H 0.000000 7 O 3.902953 0.000000 8 S 4.640589 1.406658 0.000000 9 O 5.473372 2.623713 1.407729 0.000000 10 C 3.922761 4.048499 3.427863 3.580447 0.000000 11 H 5.013086 4.712135 3.811465 3.686422 1.090440 12 C 2.188050 3.643824 3.882420 4.788603 2.525866 13 C 2.637476 4.225317 4.693775 5.798676 3.779564 14 H 3.717538 4.782630 5.115331 6.248306 4.219405 15 H 2.435549 4.561434 5.291340 6.452092 4.662218 16 C 3.499674 3.899041 3.585410 4.235003 1.473285 17 C 4.658829 4.630653 4.175712 4.851139 2.442005 18 H 5.614001 5.220780 4.499630 4.934911 2.703230 19 H 4.923201 5.016778 4.762673 5.627366 3.451921 11 12 13 14 15 11 H 0.000000 12 C 3.499069 0.000000 13 C 4.658733 1.343482 0.000000 14 H 4.925225 2.141202 1.080091 0.000000 15 H 5.613412 2.136568 1.080356 1.801061 0.000000 16 C 2.188736 1.487567 2.485795 2.770899 3.486140 17 C 2.640114 2.486294 2.941418 2.699476 4.021640 18 H 2.441337 3.486448 4.020856 3.721473 5.101083 19 H 3.720052 2.770276 2.698265 2.080030 3.721514 16 17 18 19 16 C 0.000000 17 C 1.343606 0.000000 18 H 2.137127 1.079559 0.000000 19 H 2.140439 1.079999 1.799966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798739 0.6961400 0.6804495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8134852070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.131927098173E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=9.75D-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 -0.000153255 -0.000006886 0.000161604 2 6 -0.000022586 0.000018812 0.000023719 3 6 -0.000072060 0.000020776 0.000069880 4 1 -0.000019467 -0.000002208 0.000015232 5 1 -0.000004018 0.000003426 0.000003692 6 1 0.000005543 0.000008586 -0.000001009 7 8 0.000373496 -0.000076668 -0.000288532 8 16 0.000489765 -0.000053749 -0.000488093 9 8 -0.000096010 0.000020904 -0.000068112 10 6 -0.000169399 0.000003843 0.000184200 11 1 -0.000022255 -0.000005417 0.000018970 12 6 -0.000059323 0.000016739 0.000065710 13 6 -0.000061721 0.000021291 0.000063647 14 1 -0.000006837 -0.000000187 0.000009262 15 1 -0.000002383 0.000003923 0.000002932 16 6 -0.000097699 0.000012781 0.000118770 17 6 -0.000074774 0.000013551 0.000091785 18 1 -0.000009950 -0.000000561 0.000009678 19 1 0.000002932 0.000001044 0.000006666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489765 RMS 0.000125980 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 = 0.022942705 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 = 0.30339 NET REACTION COORDINATE UP TO THIS POINT = 13.04520 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315183 -0.392282 1.990325 2 6 0 -1.199021 -1.655302 0.558103 3 6 0 -0.186367 -1.648537 1.445905 4 1 0 1.132028 -0.448992 2.709718 5 1 0 0.290224 -2.566955 1.785175 6 1 0 -1.581086 -2.586181 0.137033 7 8 0 1.223187 -0.751593 -1.890002 8 16 0 1.743206 0.366172 -1.212732 9 8 0 2.806257 0.647583 -0.334010 10 6 0 -0.216171 0.784765 1.607401 11 1 0 0.148550 1.730214 2.010048 12 6 0 -1.846377 -0.414663 0.096151 13 6 0 -2.868779 -0.472065 -0.773528 14 1 0 -3.387473 0.397904 -1.148626 15 1 0 -3.255972 -1.398174 -1.172974 16 6 0 -1.317847 0.868128 0.632774 17 6 0 -1.798841 2.065779 0.259211 18 1 0 -1.425281 3.002489 0.644555 19 1 0 -2.603236 2.193614 -0.450003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437067 0.000000 3 C 1.458123 1.346739 0.000000 4 H 1.089945 3.393880 2.185017 0.000000 5 H 2.184471 2.134167 1.088914 2.459508 0.000000 6 H 3.441471 1.090784 2.130156 4.306655 2.493701 7 O 4.001313 3.560478 3.730901 4.610564 4.203913 8 S 3.588046 3.984836 3.853655 4.052610 4.438675 9 O 3.562205 4.705465 4.170859 3.642774 4.599416 10 C 1.346999 2.832128 2.438838 2.134221 3.394417 11 H 2.129118 3.922475 3.441858 2.491126 4.305381 12 C 2.874149 1.473652 2.469800 3.962677 3.471343 13 C 4.216973 2.441594 3.674957 5.304715 4.573273 14 H 4.918036 3.452231 4.600717 6.002495 5.560849 15 H 4.875595 2.700702 4.042732 5.935553 4.763633 16 C 2.469487 2.527329 2.876636 3.471368 3.964053 17 C 3.675312 3.780947 4.219533 4.573736 5.306127 18 H 4.045341 4.664084 4.879458 4.766283 5.938239 19 H 4.599916 4.219271 4.919131 5.560522 6.002596 6 7 8 9 10 6 H 0.000000 7 O 3.916444 0.000000 8 S 4.646415 1.406596 0.000000 9 O 5.470639 2.623912 1.407630 0.000000 10 C 3.922787 4.082152 3.459411 3.594853 0.000000 11 H 5.013092 4.746008 3.845757 3.705416 1.090422 12 C 2.188045 3.671586 3.899741 4.791702 2.525881 13 C 2.637568 4.250745 4.708072 5.801105 3.779520 14 H 3.717623 4.809280 5.131178 6.252059 4.219302 15 H 2.435718 4.582037 5.301535 6.452876 4.662199 16 C 3.499615 3.929980 3.609417 4.241645 1.473275 17 C 4.658657 4.657183 4.195399 4.854907 2.442020 18 H 5.613830 5.247046 4.520950 4.940556 2.703205 19 H 4.922992 5.038785 4.776280 5.627281 3.451934 11 12 13 14 15 11 H 0.000000 12 C 3.499033 0.000000 13 C 4.658605 1.343482 0.000000 14 H 4.925012 2.141195 1.080087 0.000000 15 H 5.613307 2.136570 1.080349 1.801050 0.000000 16 C 2.188698 1.487569 2.485798 2.770893 3.486141 17 C 2.640146 2.486251 2.941423 2.699549 4.021611 18 H 2.441352 3.486402 4.020842 3.721500 5.101047 19 H 3.720070 2.770241 2.698338 2.080307 3.721518 16 17 18 19 16 C 0.000000 17 C 1.343604 0.000000 18 H 2.137095 1.079566 0.000000 19 H 2.140454 1.079990 1.799976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755612 0.6915038 0.6756387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4449481877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.132553961752E-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=1.93D-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=2.27D-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 -0.000141909 -0.000005782 0.000147325 2 6 -0.000014185 0.000020756 0.000015757 3 6 -0.000060500 0.000023963 0.000058879 4 1 -0.000018574 -0.000002255 0.000013544 5 1 -0.000002961 0.000004177 0.000002651 6 1 0.000006528 0.000009799 -0.000001142 7 8 0.000358350 -0.000072266 -0.000267589 8 16 0.000437958 -0.000066291 -0.000435827 9 8 -0.000095827 0.000018341 -0.000069873 10 6 -0.000159010 0.000004843 0.000172011 11 1 -0.000021713 -0.000006242 0.000017358 12 6 -0.000053031 0.000017295 0.000059911 13 6 -0.000058213 0.000021532 0.000060396 14 1 -0.000006380 -0.000000746 0.000009312 15 1 -0.000002071 0.000004184 0.000002794 16 6 -0.000090839 0.000013572 0.000111409 17 6 -0.000071100 0.000014679 0.000087195 18 1 -0.000009710 -0.000000674 0.000009080 19 1 0.000003188 0.000001114 0.000006807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437958 RMS 0.000115544 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 = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.024645299 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 13.34859 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305973 -0.391888 2.000498 2 6 0 -1.200080 -1.653854 0.558694 3 6 0 -0.190178 -1.647497 1.449616 4 1 0 1.120009 -0.449082 2.722982 5 1 0 0.288091 -2.565817 1.786817 6 1 0 -1.578198 -2.584220 0.132973 7 8 0 1.241009 -0.756136 -1.904255 8 16 0 1.752587 0.364091 -1.224732 9 8 0 2.804866 0.649719 -0.334628 10 6 0 -0.226745 0.785117 1.619443 11 1 0 0.134163 1.730131 2.026481 12 6 0 -1.850020 -0.413378 0.100001 13 6 0 -2.872699 -0.470598 -0.769365 14 1 0 -3.393664 0.399256 -1.141560 15 1 0 -3.258076 -1.396427 -1.171192 16 6 0 -1.324180 0.869061 0.640104 17 6 0 -1.803650 2.066903 0.265210 18 1 0 -1.432036 3.003362 0.653061 19 1 0 -2.604634 2.195180 -0.447762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437120 0.000000 3 C 1.458146 1.346732 0.000000 4 H 1.089912 3.393881 2.185005 0.000000 5 H 2.184478 2.134155 1.088925 2.459483 0.000000 6 H 3.441521 1.090776 2.130164 4.306655 2.493707 7 O 4.031632 3.582029 3.753834 4.638992 4.219835 8 S 3.614734 3.996368 3.869491 4.079933 4.449555 9 O 3.575224 4.705749 4.175047 3.659930 4.601561 10 C 1.346972 2.832163 2.438809 2.134196 3.394381 11 H 2.129122 3.922493 3.441851 2.491179 4.305380 12 C 2.874136 1.473636 2.469735 3.962622 3.471291 13 C 4.216905 2.441616 3.674899 5.304589 4.573248 14 H 4.917901 3.452236 4.600621 6.002300 5.560789 15 H 4.875568 2.700763 4.042731 5.935460 4.763674 16 C 2.469426 2.527277 2.876514 3.471302 3.963932 17 C 3.675241 3.780802 4.219346 4.573687 5.305918 18 H 4.045242 4.663943 4.879262 4.766222 5.938012 19 H 4.599840 4.219098 4.918923 5.560459 6.002357 6 7 8 9 10 6 H 0.000000 7 O 3.929391 0.000000 8 S 4.650810 1.406546 0.000000 9 O 5.467016 2.624082 1.407538 0.000000 10 C 3.922811 4.116577 3.490608 3.609348 0.000000 11 H 5.013100 4.780932 3.880174 3.724887 1.090406 12 C 2.188043 3.699862 3.916395 4.794481 2.525889 13 C 2.637678 4.276926 4.722005 5.803348 3.779457 14 H 3.717725 4.837026 5.147042 6.255849 4.219170 15 H 2.435917 4.603164 5.311218 6.453358 4.662161 16 C 3.499551 3.961720 3.633057 4.248204 1.473267 17 C 4.658462 4.684664 4.215011 4.858667 2.442039 18 H 5.613637 5.274358 4.542430 4.946362 2.703189 19 H 4.922752 5.061680 4.789774 5.627072 3.451951 11 12 13 14 15 11 H 0.000000 12 C 3.498991 0.000000 13 C 4.658452 1.343481 0.000000 14 H 4.924761 2.141187 1.080084 0.000000 15 H 5.613177 2.136572 1.080343 1.801039 0.000000 16 C 2.188663 1.487571 2.485800 2.770885 3.486142 17 C 2.640192 2.486210 2.941449 2.699664 4.021599 18 H 2.441389 3.486358 4.020846 3.721560 5.101026 19 H 3.720101 2.770209 2.698455 2.080689 3.721556 16 17 18 19 16 C 0.000000 17 C 1.343601 0.000000 18 H 2.137063 1.079574 0.000000 19 H 2.140468 1.079980 1.799987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714439 0.6869519 0.6709045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0826651966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000097 0.000499 Rot= 1.000000 -0.000060 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) = -0.133132732706E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=8.82D-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 -0.000130569 -0.000004860 0.000132857 2 6 -0.000007307 0.000022475 0.000008866 3 6 -0.000049881 0.000026790 0.000048794 4 1 -0.000017580 -0.000002313 0.000011850 5 1 -0.000002055 0.000004935 0.000001719 6 1 0.000007276 0.000010949 -0.000001129 7 8 0.000344424 -0.000065950 -0.000246297 8 16 0.000386903 -0.000078833 -0.000386841 9 8 -0.000093994 0.000016104 -0.000070748 10 6 -0.000148221 0.000005488 0.000159490 11 1 -0.000021036 -0.000007088 0.000015659 12 6 -0.000047369 0.000017564 0.000054472 13 6 -0.000054905 0.000021623 0.000057144 14 1 -0.000005842 -0.000001356 0.000009317 15 1 -0.000001817 0.000004429 0.000002679 16 6 -0.000084189 0.000014046 0.000104020 17 6 -0.000067693 0.000015618 0.000082743 18 1 -0.000009448 -0.000000807 0.000008471 19 1 0.000003304 0.000001185 0.000006935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386903 RMS 0.000105589 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 = 0.026575002 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 13.65197 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296878 -0.391356 2.010502 2 6 0 -1.200735 -1.652192 0.558863 3 6 0 -0.193577 -1.646253 1.452878 4 1 0 1.108060 -0.449056 2.736101 5 1 0 0.286596 -2.564435 1.787779 6 1 0 -1.574685 -2.581994 0.128276 7 8 0 1.259441 -0.761010 -1.918736 8 16 0 1.761533 0.361658 -1.236251 9 8 0 2.803272 0.651901 -0.335440 10 6 0 -0.237418 0.785580 1.631537 11 1 0 0.119449 1.730117 2.043183 12 6 0 -1.853589 -0.411937 0.103772 13 6 0 -2.876704 -0.469015 -0.765086 14 1 0 -3.400193 0.400678 -1.134097 15 1 0 -3.260165 -1.394552 -1.169396 16 6 0 -1.330584 0.870134 0.647497 17 6 0 -1.808619 2.068168 0.271400 18 1 0 -1.439049 3.004363 0.661859 19 1 0 -2.606159 2.196902 -0.445324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437172 0.000000 3 C 1.458168 1.346725 0.000000 4 H 1.089881 3.393883 2.184995 0.000000 5 H 2.184486 2.134145 1.088936 2.459461 0.000000 6 H 3.441572 1.090768 2.130174 4.306658 2.493717 7 O 4.062276 3.603494 3.776599 4.667734 4.235212 8 S 3.640557 4.006627 3.884016 4.106564 4.458948 9 O 3.588014 4.705390 4.178600 3.676985 4.602883 10 C 1.346947 2.832197 2.438781 2.134174 3.394348 11 H 2.129131 3.922513 3.441848 2.491241 4.305385 12 C 2.874117 1.473621 2.469669 3.962562 3.471241 13 C 4.216816 2.441643 3.674837 5.304437 4.573223 14 H 4.917738 3.452245 4.600516 6.002068 5.560724 15 H 4.875521 2.700834 4.042727 5.935340 4.763719 16 C 2.469367 2.527220 2.876391 3.471241 3.963808 17 C 3.675167 3.780639 4.219144 4.573640 5.305689 18 H 4.045144 4.663786 4.879051 4.766167 5.937765 19 H 4.599759 4.218902 4.918696 5.560394 6.002092 6 7 8 9 10 6 H 0.000000 7 O 3.941892 0.000000 8 S 4.653749 1.406508 0.000000 9 O 5.462566 2.624226 1.407452 0.000000 10 C 3.922835 4.151743 3.521325 3.623902 0.000000 11 H 5.013109 4.816856 3.914564 3.744770 1.090393 12 C 2.188044 3.728719 3.932330 4.796979 2.525890 13 C 2.637808 4.303936 4.735532 5.805444 3.779370 14 H 3.717848 4.865939 5.162884 6.259708 4.219007 15 H 2.436147 4.624903 5.320357 6.453582 4.662103 16 C 3.499480 3.994297 3.656261 4.254710 1.473260 17 C 4.658242 4.713166 4.234522 4.862469 2.442064 18 H 5.613421 5.302768 4.564038 4.952370 2.703182 19 H 4.922480 5.085572 4.803168 5.626815 3.451973 11 12 13 14 15 11 H 0.000000 12 C 3.498941 0.000000 13 C 4.658271 1.343479 0.000000 14 H 4.924469 2.141178 1.080081 0.000000 15 H 5.613022 2.136573 1.080337 1.801029 0.000000 16 C 2.188631 1.487574 2.485799 2.770874 3.486142 17 C 2.640253 2.486170 2.941498 2.699825 4.021606 18 H 2.441449 3.486317 4.020868 3.721655 5.101021 19 H 3.720147 2.770182 2.698622 2.081182 3.721633 16 17 18 19 16 C 0.000000 17 C 1.343597 0.000000 18 H 2.137032 1.079584 0.000000 19 H 2.140482 1.079971 1.799998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675430 0.6824829 0.6662510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7268926502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000111 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) = -0.133665473279E-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=1.91D-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 -0.000119398 -0.000004067 0.000118441 2 6 -0.000001820 0.000023978 0.000002897 3 6 -0.000040184 0.000029257 0.000039640 4 1 -0.000016501 -0.000002374 0.000010191 5 1 -0.000001289 0.000005699 0.000000882 6 1 0.000007811 0.000012025 -0.000001013 7 8 0.000331460 -0.000057679 -0.000224357 8 16 0.000337351 -0.000091476 -0.000342004 9 8 -0.000090786 0.000014106 -0.000070724 10 6 -0.000137195 0.000005796 0.000146917 11 1 -0.000020255 -0.000007936 0.000013924 12 6 -0.000042294 0.000017564 0.000049372 13 6 -0.000051775 0.000021580 0.000053914 14 1 -0.000005246 -0.000002016 0.000009295 15 1 -0.000001600 0.000004662 0.000002572 16 6 -0.000077849 0.000014222 0.000096705 17 6 -0.000064538 0.000016359 0.000078457 18 1 -0.000009184 -0.000000958 0.000007878 19 1 0.000003291 0.000001259 0.000007014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342004 RMS 0.000096238 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 = 0.028889056 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 13.95534 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287939 -0.390685 2.020274 2 6 0 -1.201005 -1.650307 0.558613 3 6 0 -0.196552 -1.644799 1.455661 4 1 0 1.096255 -0.448914 2.748978 5 1 0 0.285748 -2.562799 1.788030 6 1 0 -1.570595 -2.579492 0.122976 7 8 0 1.278525 -0.766214 -1.933425 8 16 0 1.770009 0.358859 -1.247243 9 8 0 2.801500 0.654134 -0.336451 10 6 0 -0.248158 0.786153 1.643634 11 1 0 0.104463 1.730167 2.060081 12 6 0 -1.857096 -0.410336 0.107464 13 6 0 -2.880809 -0.467314 -0.760691 14 1 0 -3.407066 0.402166 -1.126244 15 1 0 -3.262259 -1.392546 -1.167579 16 6 0 -1.337062 0.871348 0.654942 17 6 0 -1.813774 2.069575 0.277802 18 1 0 -1.446341 3.005493 0.670962 19 1 0 -2.607869 2.198784 -0.442640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437223 0.000000 3 C 1.458191 1.346718 0.000000 4 H 1.089851 3.393884 2.184985 0.000000 5 H 2.184496 2.134137 1.088948 2.459441 0.000000 6 H 3.441622 1.090761 2.130187 4.306662 2.493731 7 O 4.093168 3.624906 3.799167 4.696680 4.250007 8 S 3.665381 4.015568 3.897140 4.132339 4.466766 9 O 3.600527 4.704427 4.181516 3.693839 4.603378 10 C 1.346924 2.832230 2.438755 2.134156 3.394317 11 H 2.129145 3.922532 3.441849 2.491310 4.305396 12 C 2.874092 1.473608 2.469603 3.962495 3.471193 13 C 4.216705 2.441675 3.674768 5.304258 4.573196 14 H 4.917545 3.452259 4.600402 6.001798 5.560655 15 H 4.875453 2.700916 4.042719 5.935192 4.763766 16 C 2.469309 2.527160 2.876266 3.471183 3.963681 17 C 3.675090 3.780458 4.218925 4.573594 5.305437 18 H 4.045045 4.663613 4.878825 4.766117 5.937494 19 H 4.599673 4.218682 4.918447 5.560329 6.001797 6 7 8 9 10 6 H 0.000000 7 O 3.954016 0.000000 8 S 4.655216 1.406482 0.000000 9 O 5.457346 2.624341 1.407374 0.000000 10 C 3.922857 4.187596 3.551443 3.638486 0.000000 11 H 5.013118 4.853703 3.948787 3.764999 1.090381 12 C 2.188049 3.758190 3.947503 4.799237 2.525884 13 C 2.637958 4.331825 4.748621 5.807431 3.779261 14 H 3.717991 4.896061 5.178670 6.263669 4.218812 15 H 2.436411 4.647314 5.328929 6.453592 4.662023 16 C 3.499403 4.027723 3.678974 4.261190 1.473256 17 C 4.657996 4.742735 4.253917 4.866367 2.442094 18 H 5.613179 5.332307 4.585748 4.958621 2.703184 19 H 4.922171 5.110548 4.816484 5.626587 3.451999 11 12 13 14 15 11 H 0.000000 12 C 3.498883 0.000000 13 C 4.658061 1.343476 0.000000 14 H 4.924133 2.141168 1.080079 0.000000 15 H 5.612838 2.136575 1.080332 1.801019 0.000000 16 C 2.188603 1.487576 2.485797 2.770861 3.486142 17 C 2.640331 2.486132 2.941571 2.700033 4.021631 18 H 2.441536 3.486278 4.020910 3.721787 5.101033 19 H 3.720209 2.770159 2.698839 2.081794 3.721749 16 17 18 19 16 C 0.000000 17 C 1.343591 0.000000 18 H 2.137001 1.079594 0.000000 19 H 2.140495 1.079962 1.800010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638800 0.6780967 0.6616826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3780227797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.134154555706E-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=5.39D-03 Max=8.93D-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=8.14D-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=2.16D-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 -0.000108558 -0.000003350 0.000104304 2 6 0.000002425 0.000025295 -0.000002266 3 6 -0.000031375 0.000031371 0.000031393 4 1 -0.000015355 -0.000002428 0.000008605 5 1 -0.000000663 0.000006467 0.000000136 6 1 0.000008149 0.000013012 -0.000000820 7 8 0.000319179 -0.000047504 -0.000201614 8 16 0.000290129 -0.000104288 -0.000301902 9 8 -0.000086563 0.000012320 -0.000069892 10 6 -0.000126134 0.000005759 0.000134540 11 1 -0.000019386 -0.000008779 0.000012194 12 6 -0.000037768 0.000017307 0.000044617 13 6 -0.000048798 0.000021414 0.000050711 14 1 -0.000004587 -0.000002717 0.000009247 15 1 -0.000001421 0.000004882 0.000002476 16 6 -0.000071854 0.000014114 0.000089550 17 6 -0.000061661 0.000016922 0.000074376 18 1 -0.000008915 -0.000001129 0.000007296 19 1 0.000003155 0.000001334 0.000007049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319179 RMS 0.000087609 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 = 0.031842325 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 = 0.30337 NET REACTION COORDINATE UP TO THIS POINT = 14.25871 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279202 -0.389872 2.029749 2 6 0 -1.200907 -1.648193 0.557946 3 6 0 -0.199092 -1.643127 1.457933 4 1 0 1.084671 -0.448657 2.761512 5 1 0 0.285558 -2.560900 1.787541 6 1 0 -1.565974 -2.576702 0.117103 7 8 0 1.298282 -0.771745 -1.948279 8 16 0 1.777986 0.355683 -1.257673 9 8 0 2.799573 0.656425 -0.337663 10 6 0 -0.258928 0.786835 1.655681 11 1 0 0.089263 1.730276 2.077099 12 6 0 -1.860555 -0.408574 0.111074 13 6 0 -2.885024 -0.465494 -0.756185 14 1 0 -3.414286 0.403718 -1.118012 15 1 0 -3.264376 -1.390407 -1.165740 16 6 0 -1.343620 0.872704 0.662430 17 6 0 -1.819149 2.071124 0.284437 18 1 0 -1.453938 3.006749 0.680387 19 1 0 -2.609828 2.200825 -0.439651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437273 0.000000 3 C 1.458214 1.346713 0.000000 4 H 1.089822 3.393886 2.184977 0.000000 5 H 2.184506 2.134132 1.088960 2.459425 0.000000 6 H 3.441674 1.090754 2.130201 4.306669 2.493750 7 O 4.124205 3.646268 3.821482 4.725691 4.264158 8 S 3.689086 4.023157 3.908785 4.157102 4.472933 9 O 3.612707 4.702895 4.183790 3.710389 4.603036 10 C 1.346904 2.832262 2.438730 2.134142 3.394287 11 H 2.129165 3.922553 3.441855 2.491386 4.305411 12 C 2.874060 1.473596 2.469536 3.962421 3.471145 13 C 4.216571 2.441714 3.674693 5.304051 4.573167 14 H 4.917321 3.452278 4.600276 6.001489 5.560580 15 H 4.875363 2.701009 4.042709 5.935015 4.763817 16 C 2.469252 2.527094 2.876138 3.471128 3.963550 17 C 3.675009 3.780258 4.218689 4.573550 5.305163 18 H 4.044946 4.663421 4.878582 4.766072 5.937200 19 H 4.599581 4.218436 4.918175 5.560263 6.001473 6 7 8 9 10 6 H 0.000000 7 O 3.965808 0.000000 8 S 4.655208 1.406466 0.000000 9 O 5.451415 2.624429 1.407304 0.000000 10 C 3.922879 4.224050 3.580857 3.653060 0.000000 11 H 5.013128 4.891370 3.982712 3.785500 1.090372 12 C 2.188057 3.788282 3.961885 4.801289 2.525870 13 C 2.638129 4.360612 4.761248 5.809346 3.779128 14 H 3.718154 4.927409 5.194372 6.267763 4.218582 15 H 2.436709 4.670435 5.336918 6.453426 4.661922 16 C 3.499317 4.061977 3.701152 4.267670 1.473254 17 C 4.657723 4.773395 4.273197 4.870418 2.442129 18 H 5.612910 5.362986 4.607554 4.965159 2.703195 19 H 4.921826 5.136677 4.829763 5.626472 3.452030 11 12 13 14 15 11 H 0.000000 12 C 3.498817 0.000000 13 C 4.657820 1.343472 0.000000 14 H 4.923754 2.141157 1.080077 0.000000 15 H 5.612625 2.136578 1.080327 1.801010 0.000000 16 C 2.188578 1.487578 2.485793 2.770845 3.486141 17 C 2.640427 2.486095 2.941668 2.700290 4.021677 18 H 2.441651 3.486242 4.020972 3.721958 5.101063 19 H 3.720288 2.770139 2.699108 2.082527 3.721906 16 17 18 19 16 C 0.000000 17 C 1.343584 0.000000 18 H 2.136970 1.079606 0.000000 19 H 2.140508 1.079953 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604769 0.6737938 0.6572034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0365529714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000138 0.000486 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) = -0.134602580966E-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=1.88D-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 -0.000098187 -0.000002657 0.000090645 2 6 0.000005552 0.000026432 -0.000006729 3 6 -0.000023444 0.000033134 0.000024056 4 1 -0.000014159 -0.000002469 0.000007123 5 1 -0.000000170 0.000007238 -0.000000528 6 1 0.000008312 0.000013897 -0.000000582 7 8 0.000307261 -0.000035658 -0.000178077 8 16 0.000246055 -0.000117127 -0.000266836 9 8 -0.000081689 0.000010690 -0.000068377 10 6 -0.000115167 0.000005390 0.000122563 11 1 -0.000018447 -0.000009599 0.000010505 12 6 -0.000033742 0.000016817 0.000040188 13 6 -0.000045958 0.000021135 0.000047560 14 1 -0.000003881 -0.000003454 0.000009183 15 1 -0.000001269 0.000005090 0.000002383 16 6 -0.000066265 0.000013751 0.000082625 17 6 -0.000059050 0.000017299 0.000070533 18 1 -0.000008650 -0.000001319 0.000006742 19 1 0.000002899 0.000001413 0.000007024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307261 RMS 0.000079798 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 = 0.035741283 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 = 0.30337 NET REACTION COORDINATE UP TO THIS POINT = 14.56208 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006440 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.56208 2 -0.01986 -14.25871 3 -0.01981 -13.95534 4 -0.01975 -13.65197 5 -0.01970 -13.34859 6 -0.01963 -13.04520 7 -0.01957 -12.74182 8 -0.01949 -12.43843 9 -0.01941 -12.13504 10 -0.01933 -11.83165 11 -0.01924 -11.52826 12 -0.01915 -11.22487 13 -0.01905 -10.92149 14 -0.01894 -10.61811 15 -0.01883 -10.31472 16 -0.01870 -10.01134 17 -0.01857 -9.70796 18 -0.01843 -9.40458 19 -0.01828 -9.10119 20 -0.01812 -8.79780 21 -0.01794 -8.49440 22 -0.01775 -8.19100 23 -0.01754 -7.88761 24 -0.01731 -7.58421 25 -0.01706 -7.28081 26 -0.01679 -6.97742 27 -0.01650 -6.67403 28 -0.01617 -6.37065 29 -0.01582 -6.06727 30 -0.01543 -5.76390 31 -0.01501 -5.46053 32 -0.01454 -5.15715 33 -0.01403 -4.85378 34 -0.01348 -4.55040 35 -0.01287 -4.24702 36 -0.01221 -3.94363 37 -0.01148 -3.64023 38 -0.01069 -3.33683 39 -0.00983 -3.03342 40 -0.00889 -2.73002 41 -0.00788 -2.42662 42 -0.00681 -2.12322 43 -0.00566 -1.81984 44 -0.00448 -1.51647 45 -0.00327 -1.21311 46 -0.00211 -0.90977 47 -0.00107 -0.60645 48 -0.00030 -0.30319 49 0.00000 0.00000 50 -0.00042 0.30333 51 -0.00181 0.60666 52 -0.00430 0.91003 53 -0.00782 1.21340 54 -0.01215 1.51678 55 -0.01692 1.82014 56 -0.02170 2.12343 57 -0.02609 2.42654 58 -0.02980 2.72927 59 -0.03273 3.03154 60 -0.03496 3.33373 61 -0.03659 3.63563 62 -0.03773 3.93699 63 -0.03856 4.23880 64 -0.03916 4.54104 65 -0.03959 4.84306 66 -0.03990 5.14491 67 -0.04012 5.44698 68 -0.04029 5.74948 69 -0.04041 6.05235 70 -0.04048 6.35511 71 -0.04052 6.65360 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 72 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 0.279202 -0.389872 2.029749 2 6 0 -1.200907 -1.648193 0.557946 3 6 0 -0.199092 -1.643127 1.457933 4 1 0 1.084671 -0.448657 2.761512 5 1 0 0.285558 -2.560900 1.787541 6 1 0 -1.565974 -2.576702 0.117103 7 8 0 1.298282 -0.771745 -1.948279 8 16 0 1.777986 0.355683 -1.257673 9 8 0 2.799573 0.656425 -0.337663 10 6 0 -0.258928 0.786835 1.655681 11 1 0 0.089263 1.730276 2.077099 12 6 0 -1.860555 -0.408574 0.111074 13 6 0 -2.885024 -0.465494 -0.756185 14 1 0 -3.414286 0.403718 -1.118012 15 1 0 -3.264376 -1.390407 -1.165740 16 6 0 -1.343620 0.872704 0.662430 17 6 0 -1.819149 2.071124 0.284437 18 1 0 -1.453938 3.006749 0.680387 19 1 0 -2.609828 2.200825 -0.439651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437273 0.000000 3 C 1.458214 1.346713 0.000000 4 H 1.089822 3.393886 2.184977 0.000000 5 H 2.184506 2.134132 1.088960 2.459425 0.000000 6 H 3.441674 1.090754 2.130201 4.306669 2.493750 7 O 4.124205 3.646268 3.821482 4.725691 4.264158 8 S 3.689086 4.023157 3.908785 4.157102 4.472933 9 O 3.612707 4.702895 4.183790 3.710389 4.603036 10 C 1.346904 2.832262 2.438730 2.134142 3.394287 11 H 2.129165 3.922553 3.441855 2.491386 4.305411 12 C 2.874060 1.473596 2.469536 3.962421 3.471145 13 C 4.216571 2.441714 3.674693 5.304051 4.573167 14 H 4.917321 3.452278 4.600276 6.001489 5.560580 15 H 4.875363 2.701009 4.042709 5.935015 4.763817 16 C 2.469252 2.527094 2.876138 3.471128 3.963550 17 C 3.675009 3.780258 4.218689 4.573550 5.305163 18 H 4.044946 4.663421 4.878582 4.766072 5.937200 19 H 4.599581 4.218436 4.918175 5.560263 6.001473 6 7 8 9 10 6 H 0.000000 7 O 3.965808 0.000000 8 S 4.655208 1.406466 0.000000 9 O 5.451415 2.624429 1.407304 0.000000 10 C 3.922879 4.224050 3.580857 3.653060 0.000000 11 H 5.013128 4.891370 3.982712 3.785500 1.090372 12 C 2.188057 3.788282 3.961885 4.801289 2.525870 13 C 2.638129 4.360612 4.761248 5.809346 3.779128 14 H 3.718154 4.927409 5.194372 6.267763 4.218582 15 H 2.436709 4.670435 5.336918 6.453426 4.661922 16 C 3.499317 4.061977 3.701152 4.267670 1.473254 17 C 4.657723 4.773395 4.273197 4.870418 2.442129 18 H 5.612910 5.362986 4.607554 4.965159 2.703195 19 H 4.921826 5.136677 4.829763 5.626472 3.452030 11 12 13 14 15 11 H 0.000000 12 C 3.498817 0.000000 13 C 4.657820 1.343472 0.000000 14 H 4.923754 2.141157 1.080077 0.000000 15 H 5.612625 2.136578 1.080327 1.801010 0.000000 16 C 2.188578 1.487578 2.485793 2.770845 3.486141 17 C 2.640427 2.486095 2.941668 2.700290 4.021677 18 H 2.441651 3.486242 4.020972 3.721958 5.101063 19 H 3.720288 2.770139 2.699108 2.082527 3.721906 16 17 18 19 16 C 0.000000 17 C 1.343584 0.000000 18 H 2.136970 1.079606 0.000000 19 H 2.140508 1.079953 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604769 0.6737938 0.6572034 ********************************************************************** 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 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01483 0.01537 0.03740 0.03806 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 4.122166 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150287 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157373 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849236 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848653 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846344 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.568623 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.855458 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.576790 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.195173 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844238 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.954157 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.349389 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843013 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841785 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.939047 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.374986 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842380 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840901 Mulliken charges: 1 1 C -0.122166 2 C -0.150287 3 C -0.157373 4 H 0.150764 5 H 0.151347 6 H 0.153656 7 O -0.568623 8 S 1.144542 9 O -0.576790 10 C -0.195173 11 H 0.155762 12 C 0.045843 13 C -0.349389 14 H 0.156987 15 H 0.158215 16 C 0.060953 17 C -0.374986 18 H 0.157620 19 H 0.159099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028598 2 C 0.003369 3 C -0.006026 7 O -0.568623 8 S 1.144542 9 O -0.576790 10 C -0.039411 12 C 0.045843 13 C -0.034187 16 C 0.060953 17 C -0.058268 APT charges: 1 1 C -0.122166 2 C -0.150287 3 C -0.157373 4 H 0.150764 5 H 0.151347 6 H 0.153656 7 O -0.568623 8 S 1.144542 9 O -0.576790 10 C -0.195173 11 H 0.155762 12 C 0.045843 13 C -0.349389 14 H 0.156987 15 H 0.158215 16 C 0.060953 17 C -0.374986 18 H 0.157620 19 H 0.159099 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028598 2 C 0.003369 3 C -0.006026 7 O -0.568623 8 S 1.144542 9 O -0.576790 10 C -0.039411 12 C 0.045843 13 C -0.034187 16 C 0.060953 17 C -0.058268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0530 Y= 0.8421 Z= -0.3462 Tot= 1.3921 N-N= 3.270365529714D+02 E-N=-5.827051509853D+02 KE=-3.416340464126D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.891 4.333 93.101 49.895 11.135 61.103 This type of calculation cannot be archived. Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 4 minutes 36.9 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Jan 30 16:03:42 2018.