Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040010/Gau-41533.inp" -scrdir="/home/scan-user-1/run/10040010/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 41534. 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 2-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.416982.cx1/rwf -------------------------------------------------- # irc=(maxpoints=25,calcall) pm6 geom=connectivity -------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=25,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,140=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=25,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,135=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=25,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.77787 0.14894 0.76726 C -1.93541 1.17368 0.49874 C -0.76241 0.99902 -0.35237 C -0.48957 -0.33458 -0.88134 C -1.42782 -1.40146 -0.54236 C -2.51507 -1.17088 0.23086 H 0.05848 2.94986 0.03107 H -3.66068 0.27877 1.38947 H -2.1096 2.17177 0.90174 C 0.12973 2.02231 -0.52402 C 0.67844 -0.61977 -1.5468 H -1.21514 -2.39313 -0.94059 H -3.21893 -1.96628 0.47636 H 0.90946 -1.62613 -1.87256 H 1.24562 0.13064 -2.08505 H 0.88713 2.04336 -1.30014 O 1.76785 1.13171 0.44897 S 2.06506 -0.28038 0.28971 O 1.81496 -1.38252 1.15911 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 = 25 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777871 0.148937 0.767257 2 6 0 -1.935406 1.173684 0.498738 3 6 0 -0.762406 0.999019 -0.352368 4 6 0 -0.489565 -0.334576 -0.881341 5 6 0 -1.427816 -1.401458 -0.542357 6 6 0 -2.515071 -1.170884 0.230864 7 1 0 0.058476 2.949864 0.031070 8 1 0 -3.660683 0.278770 1.389469 9 1 0 -2.109595 2.171765 0.901741 10 6 0 0.129730 2.022312 -0.524024 11 6 0 0.678439 -0.619766 -1.546797 12 1 0 -1.215140 -2.393127 -0.940593 13 1 0 -3.218932 -1.966284 0.476362 14 1 0 0.909459 -1.626128 -1.872564 15 1 0 1.245620 0.130642 -2.085053 16 1 0 0.887131 2.043362 -1.300138 17 8 0 1.767849 1.131711 0.448965 18 16 0 2.065063 -0.280377 0.289707 19 8 0 1.814958 -1.382516 1.159105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353498 0.000000 3 C 2.457295 1.459732 0.000000 4 C 2.861469 2.503981 1.460387 0.000000 5 C 2.437511 2.823629 2.498231 1.460638 0.000000 6 C 1.448692 2.429973 2.849644 2.457455 1.353942 7 H 4.053644 2.710921 2.150969 3.452592 4.633777 8 H 1.087824 2.137955 3.457277 3.948260 3.397177 9 H 2.134599 1.090376 2.182439 3.476438 3.913843 10 C 3.692030 2.455809 1.368394 2.462950 3.761447 11 C 4.229873 3.772647 2.474502 1.374190 2.460945 12 H 3.438164 3.913131 3.472410 2.183484 1.089601 13 H 2.180210 3.392247 3.938824 3.457640 2.136566 14 H 4.869899 4.642766 3.463744 2.146601 2.698663 15 H 4.931986 4.228811 2.790778 2.162456 3.445940 16 H 4.614673 3.458180 2.170229 2.779437 4.219004 17 O 4.661623 3.703827 2.657430 3.002604 4.196658 18 S 4.885322 4.261659 3.169179 2.810768 3.761563 19 O 4.857260 4.586444 3.820872 3.251526 3.662092 6 7 8 9 10 6 C 0.000000 7 H 4.862471 0.000000 8 H 2.180892 4.776205 0.000000 9 H 3.433335 2.462527 2.495432 0.000000 10 C 4.214419 1.083309 4.590057 2.658894 0.000000 11 C 3.696257 3.951744 5.315732 4.643395 2.885779 12 H 2.134481 5.577973 4.306844 5.003247 4.634469 13 H 1.090115 5.925217 2.463570 4.305232 5.303132 14 H 4.044634 5.028687 5.929224 5.588868 3.967071 15 H 4.604372 3.719583 6.013822 4.934024 2.694520 16 H 4.924462 1.811223 5.570492 3.720904 1.084644 17 O 4.867537 2.530271 5.575035 4.039962 2.103167 18 S 4.666272 3.811527 5.857157 4.880098 3.116095 19 O 4.433460 4.809076 5.726743 5.301063 4.155210 11 12 13 14 15 11 C 0.000000 12 H 2.664195 0.000000 13 H 4.593015 2.491012 0.000000 14 H 1.082709 2.443518 4.762013 0.000000 15 H 1.083755 3.706014 5.557893 1.801221 0.000000 16 H 2.682656 4.922525 6.007742 3.713937 2.098357 17 O 2.870114 4.822196 5.870801 3.705672 2.774186 18 S 2.326082 4.091098 5.549570 2.796763 2.545566 19 O 3.032387 3.822507 5.113411 3.173372 3.624687 16 17 18 19 16 H 0.000000 17 O 2.160123 0.000000 18 S 3.052031 1.451789 0.000000 19 O 4.318030 2.613017 1.425874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6570649 0.8110068 0.6891145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705185262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540810763914E-02 A.U. after 22 cycles NFock= 21 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.32D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16689 -1.09741 -1.08155 -1.01589 -0.98977 Alpha occ. eigenvalues -- -0.90295 -0.84628 -0.77302 -0.74638 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59127 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51027 -0.49620 Alpha occ. eigenvalues -- -0.47864 -0.45411 -0.43959 -0.43347 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37829 -0.34187 -0.31065 Alpha virt. eigenvalues -- -0.03544 -0.00813 0.02269 0.03186 0.04512 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18170 0.18734 0.19373 0.20683 Alpha virt. eigenvalues -- 0.20817 0.21285 0.21436 0.21471 0.22321 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209017 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079335 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242989 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058312 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852601 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101676 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838223 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826423 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826650 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848841 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645442 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808452 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621882 Mulliken charges: 1 1 C -0.209017 2 C -0.079335 3 C -0.141796 4 C 0.191508 5 C -0.242989 6 C -0.058312 7 H 0.147399 8 H 0.153599 9 H 0.143518 10 C -0.101676 11 C -0.529537 12 H 0.161777 13 H 0.142550 14 H 0.173577 15 H 0.173350 16 H 0.151159 17 O -0.645442 18 S 1.191548 19 O -0.621882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055418 2 C 0.064182 3 C -0.141796 4 C 0.191508 5 C -0.081212 6 C 0.084238 10 C 0.196883 11 C -0.182610 17 O -0.645442 18 S 1.191548 19 O -0.621882 APT charges: 1 1 C -0.209017 2 C -0.079335 3 C -0.141796 4 C 0.191508 5 C -0.242989 6 C -0.058312 7 H 0.147399 8 H 0.153599 9 H 0.143518 10 C -0.101676 11 C -0.529537 12 H 0.161777 13 H 0.142550 14 H 0.173577 15 H 0.173350 16 H 0.151159 17 O -0.645442 18 S 1.191548 19 O -0.621882 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055418 2 C 0.064182 3 C -0.141796 4 C 0.191508 5 C -0.081212 6 C 0.084238 10 C 0.196883 11 C -0.182610 17 O -0.645442 18 S 1.191548 19 O -0.621882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4310 Y= 1.3974 Z= -2.4940 Tot= 2.8911 N-N= 3.410705185262D+02 E-N=-6.107214400218D+02 KE=-3.438868354757D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.414 5.329 124.244 -19.044 -1.582 50.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049122 -0.000067054 0.000005564 2 6 0.000065873 0.000058942 -0.000039393 3 6 -0.000010101 -0.000019552 0.000035961 4 6 -0.000043726 0.000040522 0.000045529 5 6 0.000062779 0.000006484 -0.000044923 6 6 -0.000062116 0.000024415 0.000047992 7 1 -0.000013602 -0.000025461 0.000020831 8 1 -0.000000230 -0.000002623 0.000000333 9 1 0.000008444 -0.000000815 0.000005732 10 6 0.000014505 0.000073561 -0.000075960 11 6 0.000011527 -0.000018036 -0.000057177 12 1 0.000002714 -0.000000595 0.000000709 13 1 -0.000004759 0.000002255 -0.000002582 14 1 0.000037616 0.000007315 0.000001707 15 1 -0.000004492 -0.000023469 -0.000006978 16 1 -0.000035685 -0.000059925 0.000042713 17 8 0.000010331 0.000008053 0.000024361 18 16 0.000001197 -0.000005823 -0.000003903 19 8 0.000008849 0.000001805 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075960 RMS 0.000033163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819146 0.158091 0.746216 2 6 0 -1.974203 1.182737 0.478013 3 6 0 -0.802192 1.004408 -0.369997 4 6 0 -0.530963 -0.325073 -0.897982 5 6 0 -1.468626 -1.391084 -0.563211 6 6 0 -2.557044 -1.160281 0.210604 7 1 0 0.040217 2.945549 0.032148 8 1 0 -3.702258 0.290025 1.367442 9 1 0 -2.148425 2.180900 0.880632 10 6 0 0.105168 2.022724 -0.532304 11 6 0 0.648472 -0.610853 -1.552997 12 1 0 -1.256644 -2.382776 -0.961547 13 1 0 -3.260636 -1.956299 0.455089 14 1 0 0.876088 -1.618006 -1.879484 15 1 0 1.202516 0.137783 -2.108031 16 1 0 0.843101 2.052784 -1.327744 17 8 0 1.710497 1.146216 0.421312 18 16 0 2.018943 -0.270319 0.262900 19 8 0 1.771647 -1.370551 1.138160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354902 0.000000 3 C 2.455664 1.457577 0.000000 4 C 2.858779 2.499959 1.455972 0.000000 5 C 2.436893 2.822111 2.493962 1.458651 0.000000 6 C 1.446956 2.429185 2.846485 2.455919 1.355254 7 H 4.056571 2.713704 2.153927 3.447949 4.630059 8 H 1.087757 2.138736 3.455346 3.945581 3.397449 9 H 2.135343 1.090314 2.181868 3.472687 3.912273 10 C 3.696361 2.459696 1.373541 2.459783 3.759238 11 C 4.231079 3.770993 2.472445 1.379051 2.463847 12 H 3.437132 3.911535 3.468353 2.182841 1.089523 13 H 2.179522 3.392489 3.935797 3.455838 2.137219 14 H 4.868631 4.639624 3.460091 2.148211 2.698472 15 H 4.931623 4.227422 2.791175 2.164117 3.443676 16 H 4.615541 3.457592 2.173330 2.779739 4.217680 17 O 4.647539 3.685317 2.638159 2.988205 4.184973 18 S 4.881008 4.254746 3.159793 2.802261 3.755225 19 O 4.854456 4.581099 3.813085 3.246677 3.659843 6 7 8 9 10 6 C 0.000000 7 H 4.861630 0.000000 8 H 2.180178 4.779219 0.000000 9 H 3.432112 2.468758 2.495354 0.000000 10 C 4.215543 1.083711 4.594320 2.664599 0.000000 11 C 3.699661 3.940895 5.316897 4.641020 2.876234 12 H 2.135292 5.573179 4.306865 5.001603 4.631114 13 H 1.090166 5.924747 2.464425 4.305174 5.304358 14 H 4.045290 5.017872 5.928268 5.585481 3.957792 15 H 4.603838 3.716834 6.013227 4.933076 2.690742 16 H 4.924559 1.814099 5.570604 3.720559 1.085437 17 O 4.855536 2.485736 5.561128 4.021545 2.062699 18 S 4.662019 3.782910 5.853729 4.874118 3.090781 19 O 4.431945 4.780150 5.724834 5.295856 4.133027 11 12 13 14 15 11 C 0.000000 12 H 2.668144 0.000000 13 H 4.596059 2.490929 0.000000 14 H 1.082940 2.444592 4.762054 0.000000 15 H 1.084197 3.703392 5.556482 1.800440 0.000000 16 H 2.680221 4.921100 6.007654 3.712170 2.098870 17 O 2.848347 4.813524 5.859941 3.691994 2.769938 18 S 2.300356 4.085489 5.545577 2.777082 2.540555 19 O 3.013468 3.821507 5.112100 3.157441 3.624465 16 17 18 19 16 H 0.000000 17 O 2.152543 0.000000 18 S 3.051158 1.458357 0.000000 19 O 4.319967 2.617581 1.427497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6658784 0.8143733 0.6912199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4364236661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.078102 0.017484 -0.037564 Rot= 1.000000 -0.000027 0.000017 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) = -0.557674004858E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.45D-07 Max=6.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.54D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075236 -0.000256457 -0.000120618 2 6 0.000472502 0.000102349 -0.000237961 3 6 -0.000168650 -0.000790576 0.000320118 4 6 -0.000393919 0.000187410 0.000607376 5 6 0.000263149 0.000178461 -0.000233720 6 6 -0.000209167 0.000259534 0.000109348 7 1 0.000143030 -0.000145470 0.000139633 8 1 0.000003052 0.000011783 -0.000013425 9 1 0.000031408 -0.000004556 -0.000001459 10 6 0.002414435 -0.000794761 0.001200926 11 6 0.001605380 -0.000006753 0.001357046 12 1 0.000004725 0.000007606 -0.000004206 13 1 -0.000003179 0.000007809 -0.000010200 14 1 0.000078125 -0.000001254 0.000074374 15 1 -0.000101258 -0.000112351 -0.000050221 16 1 -0.000222477 0.000003712 0.000036001 17 8 -0.002394169 0.001280867 -0.001106778 18 16 -0.001197007 -0.000229882 -0.001940679 19 8 -0.000250745 0.000302525 -0.000125554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414435 RMS 0.000706644 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 = 0.000003052 at pt 43 Maximum DWI gradient std dev = 0.072807750 at pt 42 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 0.26558 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819180 0.157469 0.745205 2 6 0 -1.971682 1.182557 0.476782 3 6 0 -0.801373 0.999962 -0.367742 4 6 0 -0.531753 -0.324494 -0.894369 5 6 0 -1.467832 -1.389768 -0.564222 6 6 0 -2.557782 -1.158874 0.210616 7 1 0 0.060990 2.932695 0.050787 8 1 0 -3.702165 0.291713 1.365986 9 1 0 -2.145997 2.180571 0.879508 10 6 0 0.123120 2.013553 -0.520671 11 6 0 0.660192 -0.610716 -1.539643 12 1 0 -1.256364 -2.381616 -0.962177 13 1 0 -3.260638 -1.955916 0.454109 14 1 0 0.882723 -1.618458 -1.868628 15 1 0 1.198657 0.135365 -2.113578 16 1 0 0.838079 2.054041 -1.336995 17 8 0 1.694854 1.152850 0.413587 18 16 0 2.014834 -0.270115 0.256451 19 8 0 1.769971 -1.368630 1.137397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356875 0.000000 3 C 2.453567 1.454711 0.000000 4 C 2.855312 2.494925 1.450591 0.000000 5 C 2.436120 2.820357 2.488691 1.456039 0.000000 6 C 1.444601 2.428304 2.842542 2.453972 1.357084 7 H 4.059492 2.715918 2.157381 3.442956 4.625929 8 H 1.087683 2.139827 3.452828 3.942134 3.397841 9 H 2.136388 1.090232 2.181166 3.468108 3.910446 10 C 3.701974 2.464479 1.380377 2.456618 3.757076 11 C 4.232807 3.769423 2.470588 1.385292 2.467155 12 H 3.435768 3.909683 3.463444 2.182066 1.089427 13 H 2.178536 3.392924 3.932001 3.453511 2.138147 14 H 4.867249 4.636190 3.456148 2.150411 2.697940 15 H 4.931140 4.225829 2.792059 2.166163 3.440451 16 H 4.616068 3.456013 2.176772 2.780249 4.215949 17 O 4.634355 3.667200 2.620114 2.975075 4.174158 18 S 4.877438 4.248660 3.151783 2.795076 3.749146 19 O 4.852123 4.576563 3.806242 3.242873 3.657776 6 7 8 9 10 6 C 0.000000 7 H 4.860499 0.000000 8 H 2.179149 4.781827 0.000000 9 H 3.430580 2.474522 2.495217 0.000000 10 C 4.217382 1.084088 4.599675 2.671570 0.000000 11 C 3.703949 3.929920 5.318572 4.638778 2.865927 12 H 2.136407 5.568072 4.306852 4.999681 4.627680 13 H 1.090215 5.924052 2.465421 4.305103 5.306288 14 H 4.046177 5.007234 5.927282 5.581936 3.947846 15 H 4.603018 3.715349 6.012476 4.932357 2.687327 16 H 4.924408 1.817097 5.570074 3.719355 1.085906 17 O 4.844603 2.443150 5.547651 4.003177 2.020890 18 S 4.658414 3.757366 5.850709 4.868941 3.065558 19 O 4.430843 4.754233 5.723046 5.291327 4.111018 11 12 13 14 15 11 C 0.000000 12 H 2.672591 0.000000 13 H 4.599729 2.490823 0.000000 14 H 1.083188 2.445354 4.761976 0.000000 15 H 1.084428 3.699737 5.554438 1.798808 0.000000 16 H 2.678364 4.919577 6.007269 3.711047 2.101051 17 O 2.827684 4.805712 5.850039 3.680789 2.769124 18 S 2.275307 4.079735 5.541805 2.759650 2.539212 19 O 2.995427 3.820086 5.110656 3.144170 3.627291 16 17 18 19 16 H 0.000000 17 O 2.147265 0.000000 18 S 3.053773 1.466938 0.000000 19 O 4.325010 2.624386 1.429251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6741724 0.8174729 0.6931159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7703007070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000224 -0.000130 0.000109 Rot= 1.000000 -0.000019 0.000001 0.000035 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) = -0.619627737501E-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.77D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048914 -0.000355128 -0.000293329 2 6 0.000832252 0.000043463 -0.000462168 3 6 -0.000141385 -0.001568891 0.000675086 4 6 -0.000603696 0.000234863 0.001196599 5 6 0.000358472 0.000405837 -0.000392337 6 6 -0.000297594 0.000486013 0.000107031 7 1 0.000433314 -0.000271932 0.000370857 8 1 0.000005294 0.000036403 -0.000029863 9 1 0.000052166 -0.000007697 -0.000026340 10 6 0.005618119 -0.002410484 0.003229912 11 6 0.003623434 0.000082726 0.003594463 12 1 0.000005862 0.000023461 -0.000012922 13 1 0.000005964 0.000009120 -0.000015704 14 1 0.000121204 -0.000009747 0.000212478 15 1 -0.000171573 -0.000137592 -0.000107824 16 1 -0.000302981 0.000099423 -0.000108938 17 8 -0.005945911 0.002984943 -0.002921785 18 16 -0.002910954 -0.000312394 -0.004729429 19 8 -0.000633071 0.000667613 -0.000285786 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945911 RMS 0.001705841 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 = 0.000004363 at pt 68 Maximum DWI gradient std dev = 0.040018963 at pt 20 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 0.53116 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819258 0.156548 0.744227 2 6 0 -1.969245 1.182471 0.475268 3 6 0 -0.801146 0.995240 -0.365580 4 6 0 -0.533181 -0.323798 -0.890646 5 6 0 -1.466989 -1.388396 -0.565374 6 6 0 -2.558596 -1.157408 0.210840 7 1 0 0.079725 2.921095 0.067476 8 1 0 -3.701892 0.293237 1.364871 9 1 0 -2.143923 2.180222 0.878241 10 6 0 0.141731 2.004481 -0.508995 11 6 0 0.671988 -0.610337 -1.526690 12 1 0 -1.256055 -2.380504 -0.962681 13 1 0 -3.260331 -1.955739 0.453559 14 1 0 0.887736 -1.618601 -1.859524 15 1 0 1.193696 0.132861 -2.119946 16 1 0 0.831355 2.057365 -1.346942 17 8 0 1.679352 1.160495 0.405777 18 16 0 2.011094 -0.270334 0.250306 19 8 0 1.768297 -1.367132 1.136783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359184 0.000000 3 C 2.451092 1.451391 0.000000 4 C 2.851261 2.489346 1.444769 0.000000 5 C 2.435269 2.818608 2.482938 1.452986 0.000000 6 C 1.441848 2.427404 2.838095 2.451628 1.359216 7 H 4.062613 2.717975 2.161572 3.438456 4.622179 8 H 1.087624 2.141074 3.449869 3.938123 3.398312 9 H 2.137591 1.090140 2.180441 3.463172 3.908618 10 C 3.708487 2.469958 1.388579 2.453985 3.755365 11 C 4.234853 3.768038 2.469044 1.392513 2.470775 12 H 3.434206 3.907830 3.458196 2.181233 1.089323 13 H 2.177335 3.393485 3.927703 3.450719 2.139200 14 H 4.865437 4.632451 3.452007 2.152730 2.696766 15 H 4.930300 4.223863 2.793008 2.168369 3.436592 16 H 4.616608 3.453875 2.180881 2.782104 4.215033 17 O 4.621683 3.649325 2.602916 2.962962 4.164066 18 S 4.874268 4.243154 3.144788 2.788901 3.743322 19 O 4.849883 4.572450 3.799991 3.239725 3.655799 6 7 8 9 10 6 C 0.000000 7 H 4.859576 0.000000 8 H 2.177908 4.784298 0.000000 9 H 3.428870 2.480090 2.494952 0.000000 10 C 4.219889 1.084595 4.605775 2.679463 0.000000 11 C 3.708770 3.919586 5.320564 4.636839 2.855547 12 H 2.137693 5.563496 4.306798 4.997752 4.624687 13 H 1.090265 5.923559 2.466447 4.304985 5.308849 14 H 4.046766 4.997505 5.925921 5.578295 3.937915 15 H 4.601854 3.714835 6.011361 4.931584 2.684168 16 H 4.924756 1.819768 5.569238 3.717367 1.086524 17 O 4.834344 2.402700 5.534419 3.985034 1.978231 18 S 4.655162 3.734814 5.847913 4.864535 3.040697 19 O 4.429827 4.731130 5.721173 5.287346 4.089264 11 12 13 14 15 11 C 0.000000 12 H 2.677489 0.000000 13 H 4.603762 2.490639 0.000000 14 H 1.083476 2.445539 4.761352 0.000000 15 H 1.084655 3.695612 5.551895 1.796956 0.000000 16 H 2.678496 4.919311 6.007387 3.711960 2.105360 17 O 2.808035 4.798746 5.840691 3.671733 2.769688 18 S 2.250894 4.074116 5.538035 2.744293 2.539449 19 O 2.978040 3.818557 5.108851 3.133127 3.631313 16 17 18 19 16 H 0.000000 17 O 2.143712 0.000000 18 S 3.059603 1.476989 0.000000 19 O 4.332889 2.632713 1.430999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6818992 0.8204020 0.6948473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0778543105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000158 -0.000095 0.000060 Rot= 1.000000 -0.000016 -0.000008 0.000027 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) = -0.745035131240E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.41D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099377 -0.000658252 -0.000512103 2 6 0.001366721 0.000057537 -0.000908352 3 6 -0.000244609 -0.002671179 0.001193553 4 6 -0.001074798 0.000365998 0.002068139 5 6 0.000573426 0.000754999 -0.000699118 6 6 -0.000532105 0.000840722 0.000219104 7 1 0.000756694 -0.000466761 0.000657825 8 1 0.000013575 0.000062343 -0.000040582 9 1 0.000087351 -0.000015620 -0.000052519 10 6 0.010174282 -0.004560909 0.005933987 11 6 0.006341786 0.000252176 0.006477272 12 1 0.000013904 0.000044643 -0.000018685 13 1 0.000018446 0.000008424 -0.000018247 14 1 0.000195880 -0.000002664 0.000362944 15 1 -0.000291504 -0.000189248 -0.000241547 16 1 -0.000485122 0.000187612 -0.000277091 17 8 -0.010745003 0.005784962 -0.005394166 18 16 -0.004926335 -0.000757633 -0.008323908 19 8 -0.001143214 0.000962851 -0.000426507 ------------------------------------------------------------------- Cartesian Forces: Max 0.010745003 RMS 0.003073040 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 = 0.000004735 at pt 68 Maximum DWI gradient std dev = 0.017500672 at pt 11 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.79678 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819426 0.155353 0.743263 2 6 0 -1.966849 1.182506 0.473522 3 6 0 -0.801437 0.990339 -0.363381 4 6 0 -0.535115 -0.323100 -0.886821 5 6 0 -1.466059 -1.386966 -0.566644 6 6 0 -2.559548 -1.155861 0.211229 7 1 0 0.096645 2.910569 0.082460 8 1 0 -3.701494 0.294632 1.364065 9 1 0 -2.142026 2.179844 0.877028 10 6 0 0.160869 1.995512 -0.497372 11 6 0 0.683775 -0.609824 -1.514235 12 1 0 -1.255707 -2.379451 -0.963032 13 1 0 -3.259871 -1.955699 0.453239 14 1 0 0.891872 -1.618548 -1.851609 15 1 0 1.187867 0.130135 -2.126955 16 1 0 0.823218 2.061825 -1.356976 17 8 0 1.663984 1.169031 0.397995 18 16 0 2.007684 -0.270912 0.244407 19 8 0 1.766653 -1.365961 1.136267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361871 0.000000 3 C 2.448293 1.447591 0.000000 4 C 2.846782 2.483394 1.438763 0.000000 5 C 2.434380 2.816899 2.476815 1.449476 0.000000 6 C 1.438707 2.426531 2.833250 2.448987 1.361695 7 H 4.065876 2.719768 2.166243 3.434421 4.618678 8 H 1.087584 2.142517 3.446506 3.933706 3.398909 9 H 2.139002 1.090039 2.179613 3.458042 3.906821 10 C 3.715847 2.476045 1.397984 2.451943 3.754044 11 C 4.237240 3.766886 2.467963 1.400553 2.474603 12 H 3.432475 3.906014 3.452741 2.180284 1.089219 13 H 2.175924 3.394208 3.922996 3.447526 2.140416 14 H 4.863519 4.628653 3.447958 2.155294 2.695293 15 H 4.929217 4.221634 2.794186 2.170718 3.432125 16 H 4.616763 3.450856 2.185137 2.784598 4.214211 17 O 4.609525 3.631644 2.586489 2.951820 4.154613 18 S 4.871503 4.238140 3.138681 2.783563 3.737682 19 O 4.847780 4.568693 3.794230 3.237064 3.653871 6 7 8 9 10 6 C 0.000000 7 H 4.858786 0.000000 8 H 2.176466 4.786596 0.000000 9 H 3.427031 2.485346 2.494628 0.000000 10 C 4.223025 1.085201 4.612569 2.688174 0.000000 11 C 3.714098 3.909901 5.322897 4.635249 2.845209 12 H 2.139173 5.559336 4.306736 4.995853 4.622102 13 H 1.090303 5.923195 2.467514 4.304868 5.311985 14 H 4.047429 4.988578 5.924511 5.574744 3.928072 15 H 4.600436 3.715251 6.010002 4.930862 2.681398 16 H 4.925026 1.822156 5.567770 3.714482 1.087209 17 O 4.824752 2.364122 5.521433 3.966980 1.934970 18 S 4.652295 3.714851 5.845356 4.860710 3.016229 19 O 4.428979 4.710430 5.719275 5.283721 4.067778 11 12 13 14 15 11 C 0.000000 12 H 2.682721 0.000000 13 H 4.608109 2.490393 0.000000 14 H 1.083813 2.445535 4.760564 0.000000 15 H 1.084931 3.691042 5.548916 1.794803 0.000000 16 H 2.679904 4.919559 6.007412 3.714098 2.111223 17 O 2.789580 4.792568 5.831923 3.664351 2.771527 18 S 2.227200 4.068607 5.534370 2.730283 2.540924 19 O 2.961339 3.816920 5.106884 3.123531 3.636195 16 17 18 19 16 H 0.000000 17 O 2.141003 0.000000 18 S 3.067418 1.488339 0.000000 19 O 4.342356 2.642304 1.432705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6891045 0.8231628 0.6964235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3627327252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000107 -0.000075 0.000029 Rot= 1.000000 -0.000013 -0.000016 0.000021 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) = -0.952808838792E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192108 -0.001128183 -0.000786950 2 6 0.002004201 0.000125925 -0.001536439 3 6 -0.000516219 -0.004022985 0.001883980 4 6 -0.001794236 0.000456729 0.003161132 5 6 0.000862113 0.001195876 -0.001121759 6 6 -0.000880449 0.001311290 0.000404554 7 1 0.001088487 -0.000675609 0.000946314 8 1 0.000028596 0.000091183 -0.000043899 9 1 0.000127125 -0.000026905 -0.000080171 10 6 0.015994022 -0.007218354 0.009299763 11 6 0.009655181 0.000490406 0.009854806 12 1 0.000024314 0.000067790 -0.000019906 13 1 0.000038253 0.000003399 -0.000015571 14 1 0.000262288 0.000006757 0.000512557 15 1 -0.000462857 -0.000261349 -0.000427707 16 1 -0.000746984 0.000338036 -0.000495237 17 8 -0.016649246 0.009789923 -0.008417048 18 16 -0.007070522 -0.001708926 -0.012571034 19 8 -0.001771959 0.001164994 -0.000547386 ------------------------------------------------------------------- Cartesian Forces: Max 0.016649246 RMS 0.004769664 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 = 0.000003871 at pt 69 Maximum DWI gradient std dev = 0.009362215 at pt 15 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 1.06244 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819667 0.153945 0.742299 2 6 0 -1.964492 1.182661 0.471598 3 6 0 -0.802090 0.985436 -0.361079 4 6 0 -0.537369 -0.322546 -0.882963 5 6 0 -1.465060 -1.385511 -0.568014 6 6 0 -2.560628 -1.154256 0.211734 7 1 0 0.111988 2.900998 0.095929 8 1 0 -3.700994 0.295934 1.363515 9 1 0 -2.140263 2.179453 0.875897 10 6 0 0.180407 1.986594 -0.485786 11 6 0 0.695445 -0.609238 -1.502239 12 1 0 -1.255363 -2.378483 -0.963254 13 1 0 -3.259294 -1.955764 0.453090 14 1 0 0.895430 -1.618407 -1.844495 15 1 0 1.181503 0.127187 -2.134156 16 1 0 0.813926 2.067171 -1.366649 17 8 0 1.648711 1.178337 0.390256 18 16 0 2.004552 -0.271787 0.238696 19 8 0 1.765021 -1.365032 1.135821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364866 0.000000 3 C 2.445289 1.443409 0.000000 4 C 2.842078 2.477331 1.432919 0.000000 5 C 2.433475 2.815267 2.470575 1.445579 0.000000 6 C 1.435268 2.425714 2.828225 2.446156 1.364460 7 H 4.069237 2.721319 2.171122 3.430907 4.615415 8 H 1.087569 2.144117 3.442860 3.929085 3.399626 9 H 2.140589 1.089930 2.178645 3.452949 3.905092 10 C 3.723874 2.482637 1.408250 2.450526 3.753054 11 C 4.239859 3.765926 2.467355 1.409086 2.478539 12 H 3.430620 3.904281 3.447321 2.179183 1.089120 13 H 2.174347 3.395079 3.918084 3.444026 2.141755 14 H 4.861551 4.624870 3.444139 2.157941 2.693615 15 H 4.927887 4.219155 2.795538 2.173077 3.427150 16 H 4.616393 3.446900 2.189253 2.787596 4.213384 17 O 4.597794 3.614121 2.570630 2.941544 4.145741 18 S 4.869081 4.233554 3.133301 2.778859 3.732208 19 O 4.845773 4.565217 3.788861 3.234697 3.651972 6 7 8 9 10 6 C 0.000000 7 H 4.858124 0.000000 8 H 2.174876 4.788733 0.000000 9 H 3.425119 2.490303 2.494253 0.000000 10 C 4.226671 1.085914 4.619905 2.697571 0.000000 11 C 3.719778 3.900810 5.325463 4.633958 2.834922 12 H 2.140804 5.555577 4.306677 4.994027 4.619881 13 H 1.090322 5.922941 2.468626 4.304767 5.315563 14 H 4.048190 4.980366 5.923102 5.571329 3.918338 15 H 4.598787 3.716338 6.008407 4.930147 2.678938 16 H 4.925089 1.824039 5.565571 3.710640 1.088006 17 O 4.815744 2.327167 5.508648 3.948975 1.891202 18 S 4.649769 3.697127 5.843011 4.857376 2.992100 19 O 4.428273 4.691792 5.717340 5.280359 4.046481 11 12 13 14 15 11 C 0.000000 12 H 2.688193 0.000000 13 H 4.612634 2.490072 0.000000 14 H 1.084230 2.445447 4.759668 0.000000 15 H 1.085309 3.686152 5.545558 1.792440 0.000000 16 H 2.682459 4.920216 6.007210 3.717319 2.118423 17 O 2.772305 4.787129 5.823662 3.658322 2.774140 18 S 2.204199 4.063238 5.530806 2.717209 2.543034 19 O 2.945263 3.815222 5.104785 3.114911 3.641423 16 17 18 19 16 H 0.000000 17 O 2.138599 0.000000 18 S 3.076597 1.500817 0.000000 19 O 4.352810 2.652946 1.434362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6958408 0.8257833 0.6978630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6298315391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000068 -0.000059 0.000012 Rot= 1.000000 -0.000010 -0.000020 0.000016 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) = -0.125693218484E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.65D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317862 -0.001706895 -0.001103110 2 6 0.002678678 0.000264246 -0.002282519 3 6 -0.000874477 -0.005389202 0.002752478 4 6 -0.002616360 0.000379250 0.004342341 5 6 0.001192401 0.001662576 -0.001625400 6 6 -0.001319215 0.001844034 0.000630883 7 1 0.001395545 -0.000871688 0.001205818 8 1 0.000049397 0.000121413 -0.000039934 9 1 0.000167147 -0.000038779 -0.000105642 10 6 0.022540564 -0.010179932 0.013035398 11 6 0.013183059 0.000740080 0.013385049 12 1 0.000032401 0.000087803 -0.000017197 13 1 0.000062849 -0.000005665 -0.000008574 14 1 0.000327650 0.000014059 0.000663684 15 1 -0.000654006 -0.000348913 -0.000619337 16 1 -0.001065088 0.000532871 -0.000703017 17 8 -0.023149042 0.014667607 -0.011713652 18 16 -0.009154229 -0.003082834 -0.017133218 19 8 -0.002479412 0.001309966 -0.000664051 ------------------------------------------------------------------- Cartesian Forces: Max 0.023149042 RMS 0.006647017 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 = 0.000001594 at pt 71 Maximum DWI gradient std dev = 0.005961175 at pt 12 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.32811 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819959 0.152408 0.741322 2 6 0 -1.962189 1.182925 0.469551 3 6 0 -0.802901 0.980717 -0.358618 4 6 0 -0.539724 -0.322262 -0.879142 5 6 0 -1.464031 -1.384068 -0.569457 6 6 0 -2.561809 -1.152628 0.212300 7 1 0 0.126057 2.892187 0.108141 8 1 0 -3.700411 0.297182 1.363162 9 1 0 -2.138601 2.179072 0.874846 10 6 0 0.200211 1.977623 -0.474194 11 6 0 0.706901 -0.608628 -1.490604 12 1 0 -1.255066 -2.377619 -0.963386 13 1 0 -3.258635 -1.955907 0.453058 14 1 0 0.898722 -1.618265 -1.837774 15 1 0 1.174956 0.124045 -2.141111 16 1 0 0.803788 2.073125 -1.375528 17 8 0 1.633479 1.188272 0.382551 18 16 0 2.001630 -0.272887 0.233096 19 8 0 1.763379 -1.364250 1.135411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368062 0.000000 3 C 2.442230 1.438992 0.000000 4 C 2.837373 2.471430 1.427573 0.000000 5 C 2.432579 2.813744 2.464499 1.441416 0.000000 6 C 1.431651 2.424980 2.823272 2.443272 1.367415 7 H 4.072631 2.722676 2.175901 3.427927 4.612362 8 H 1.087584 2.145809 3.439085 3.924485 3.400443 9 H 2.142299 1.089814 2.177517 3.448123 3.903463 10 C 3.732334 2.489613 1.418948 2.449686 3.752299 11 C 4.242571 3.765091 2.467167 1.417732 2.482492 12 H 3.428696 3.902666 3.442182 2.177912 1.089031 13 H 2.172677 3.396073 3.913209 3.440352 2.143161 14 H 4.859590 4.621171 3.440659 2.160492 2.691854 15 H 4.926314 4.216451 2.796978 2.175289 3.421805 16 H 4.615382 3.442006 2.192924 2.790933 4.212475 17 O 4.586376 3.596724 2.555065 2.931961 4.137369 18 S 4.866918 4.229321 3.128425 2.774526 3.726878 19 O 4.843815 4.561943 3.783753 3.232406 3.650088 6 7 8 9 10 6 C 0.000000 7 H 4.857572 0.000000 8 H 2.173211 4.790719 0.000000 9 H 3.423200 2.495004 2.493835 0.000000 10 C 4.230662 1.086757 4.627592 2.707495 0.000000 11 C 3.725625 3.892181 5.328120 4.632872 2.824627 12 H 2.142526 5.552164 4.306634 4.992310 4.617929 13 H 1.090315 5.922763 2.469791 4.304699 5.319405 14 H 4.049061 4.972703 5.921736 5.568070 3.908667 15 H 4.596939 3.717787 6.006589 4.929380 2.676657 16 H 4.924828 1.825228 5.562572 3.705815 1.088958 17 O 4.807207 2.291495 5.496000 3.930983 1.846982 18 S 4.647511 3.681179 5.840830 4.854426 2.968191 19 O 4.427660 4.674758 5.715350 5.277165 4.025224 11 12 13 14 15 11 C 0.000000 12 H 2.693808 0.000000 13 H 4.617191 2.489667 0.000000 14 H 1.084753 2.445399 4.758732 0.000000 15 H 1.085838 3.681082 5.541898 1.789961 0.000000 16 H 2.685969 4.921165 6.006672 3.721430 2.126687 17 O 2.756103 4.782344 5.815807 3.653267 2.776993 18 S 2.181785 4.058021 5.527325 2.704617 2.545153 19 O 2.929686 3.813512 5.102577 3.106764 3.646485 16 17 18 19 16 H 0.000000 17 O 2.135930 0.000000 18 S 3.086465 1.514218 0.000000 19 O 4.363619 2.664402 1.435969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7022061 0.8283032 0.6991936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8858376239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000041 -0.000048 0.000010 Rot= 1.000000 -0.000008 -0.000023 0.000012 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) = -0.166068095427E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452385 -0.002266067 -0.001431334 2 6 0.003281672 0.000458766 -0.003029588 3 6 -0.001123090 -0.006451903 0.003749693 4 6 -0.003275561 0.000035260 0.005417284 5 6 0.001492219 0.002063667 -0.002134964 6 6 -0.001783263 0.002341245 0.000833430 7 1 0.001646035 -0.001034037 0.001410579 8 1 0.000073161 0.000151259 -0.000031453 9 1 0.000202240 -0.000047529 -0.000126526 10 6 0.028910873 -0.013171081 0.016705053 11 6 0.016390713 0.000943787 0.016674297 12 1 0.000033102 0.000100012 -0.000013031 13 1 0.000087486 -0.000017230 0.000000209 14 1 0.000402576 0.000014691 0.000821126 15 1 -0.000820091 -0.000442133 -0.000757192 16 1 -0.001385803 0.000732154 -0.000833824 17 8 -0.029459017 0.019735962 -0.014879095 18 16 -0.011015044 -0.004610753 -0.021580601 19 8 -0.003205822 0.001463932 -0.000794063 ------------------------------------------------------------------- Cartesian Forces: Max 0.029459017 RMS 0.008473202 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 = 0.000003273 at pt 27 Maximum DWI gradient std dev = 0.004630698 at pt 12 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.59379 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820283 0.150827 0.740320 2 6 0 -1.959958 1.183282 0.467429 3 6 0 -0.803668 0.976325 -0.355954 4 6 0 -0.541977 -0.322333 -0.875406 5 6 0 -1.463014 -1.382674 -0.570947 6 6 0 -2.563065 -1.151011 0.212873 7 1 0 0.139128 2.883943 0.119362 8 1 0 -3.699762 0.298417 1.362945 9 1 0 -2.137014 2.178721 0.873855 10 6 0 0.220151 1.968491 -0.462546 11 6 0 0.718079 -0.608029 -1.479201 12 1 0 -1.254857 -2.376867 -0.963468 13 1 0 -3.257927 -1.956107 0.453096 14 1 0 0.902030 -1.618186 -1.831081 15 1 0 1.168529 0.120735 -2.147453 16 1 0 0.793128 2.079416 -1.383263 17 8 0 1.618246 1.198694 0.374869 18 16 0 1.998841 -0.274141 0.227523 19 8 0 1.761702 -1.363519 1.135006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371347 0.000000 3 C 2.439262 1.434503 0.000000 4 C 2.832865 2.465918 1.422964 0.000000 5 C 2.431712 2.812349 2.458828 1.437124 0.000000 6 C 1.427986 2.424348 2.818617 2.440462 1.370457 7 H 4.075982 2.723887 2.180320 3.425445 4.609491 8 H 1.087626 2.147522 3.435336 3.920096 3.401330 9 H 2.144072 1.089692 2.176234 3.443737 3.901956 10 C 3.740992 2.496854 1.429671 2.449320 3.751679 11 C 4.245249 3.764312 2.467301 1.426160 2.486397 12 H 3.426760 3.901191 3.437520 2.176479 1.088955 13 H 2.170991 3.397159 3.908594 3.436643 2.144575 14 H 4.857687 4.617613 3.437571 2.162801 2.690137 15 H 4.924506 4.213555 2.798404 2.177211 3.416230 16 H 4.613653 3.436219 2.195889 2.794427 4.211424 17 O 4.575164 3.579435 2.539532 2.922888 4.129430 18 S 4.864926 4.225367 3.123806 2.770294 3.721671 19 O 4.841860 4.558795 3.778751 3.229979 3.648210 6 7 8 9 10 6 C 0.000000 7 H 4.857103 0.000000 8 H 2.171541 4.792549 0.000000 9 H 3.421335 2.499483 2.493379 0.000000 10 C 4.234829 1.087766 4.635437 2.717791 0.000000 11 C 3.731468 3.883871 5.330737 4.631889 2.814245 12 H 2.144273 5.549040 4.306611 4.990725 4.616136 13 H 1.090284 5.922622 2.471017 4.304682 5.323335 14 H 4.050047 4.965422 5.920444 5.564977 3.898987 15 H 4.594918 3.719333 6.004559 4.928511 2.674423 16 H 4.924159 1.825613 5.558748 3.700023 1.090104 17 O 4.799033 2.256799 5.483430 3.912981 1.802366 18 S 4.645439 3.666569 5.838757 4.851759 2.944372 19 O 4.427087 4.658886 5.713281 5.274055 4.003854 11 12 13 14 15 11 C 0.000000 12 H 2.699491 0.000000 13 H 4.621657 2.489172 0.000000 14 H 1.085392 2.445509 4.757825 0.000000 15 H 1.086537 3.675954 5.538018 1.787444 0.000000 16 H 2.690203 4.922289 6.005723 3.726212 2.135730 17 O 2.740825 4.778128 5.808266 3.648834 2.779631 18 S 2.159800 4.052958 5.523903 2.692081 2.546734 19 O 2.914445 3.811837 5.100278 3.098639 3.650945 16 17 18 19 16 H 0.000000 17 O 2.132491 0.000000 18 S 3.096385 1.528334 0.000000 19 O 4.374199 2.676439 1.437535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7083182 0.8307639 0.7004448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1376458051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000026 -0.000042 0.000022 Rot= 1.000000 -0.000007 -0.000023 0.000010 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) = -0.215436455251E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.57D-04 Max=5.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.35D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.16D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.54D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000568336 -0.002671917 -0.001741314 2 6 0.003716524 0.000675198 -0.003658343 3 6 -0.001073590 -0.007001016 0.004783956 4 6 -0.003543716 -0.000570680 0.006238214 5 6 0.001687429 0.002319959 -0.002569935 6 6 -0.002196736 0.002710925 0.000947720 7 1 0.001815223 -0.001149266 0.001545385 8 1 0.000096183 0.000179079 -0.000022798 9 1 0.000228141 -0.000050169 -0.000142627 10 6 0.034185256 -0.015890341 0.019869011 11 6 0.018837114 0.001056815 0.019414369 12 1 0.000023143 0.000102030 -0.000010776 13 1 0.000107015 -0.000028936 0.000007621 14 1 0.000492990 0.000006087 0.000984841 15 1 -0.000923403 -0.000529067 -0.000801253 16 1 -0.001650869 0.000893519 -0.000844529 17 8 -0.034778372 0.024238927 -0.017506275 18 16 -0.012561279 -0.005986659 -0.025540685 19 8 -0.003892718 0.001695512 -0.000952582 ------------------------------------------------------------------- Cartesian Forces: Max 0.034778372 RMS 0.010019697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005422 at pt 28 Maximum DWI gradient std dev = 0.003868827 at pt 25 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.85947 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820622 0.149274 0.739280 2 6 0 -1.957816 1.183715 0.465271 3 6 0 -0.804219 0.972329 -0.353056 4 6 0 -0.543971 -0.322791 -0.871763 5 6 0 -1.462048 -1.381357 -0.572462 6 6 0 -2.564370 -1.149437 0.213408 7 1 0 0.151380 2.876123 0.129810 8 1 0 -3.699061 0.299670 1.362807 9 1 0 -2.135488 2.178420 0.872893 10 6 0 0.240096 1.959126 -0.450811 11 6 0 0.728963 -0.607470 -1.467894 12 1 0 -1.254776 -2.376232 -0.963541 13 1 0 -3.257203 -1.956347 0.453166 14 1 0 0.905573 -1.618213 -1.824131 15 1 0 1.162455 0.117273 -2.152923 16 1 0 0.782233 2.085806 -1.389608 17 8 0 1.603001 1.209478 0.367213 18 16 0 1.996112 -0.275491 0.221891 19 8 0 1.759964 -1.362758 1.134577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374622 0.000000 3 C 2.436494 1.430080 0.000000 4 C 2.828683 2.460930 1.419197 0.000000 5 C 2.430889 2.811098 2.453715 1.432832 0.000000 6 C 1.424378 2.423828 2.814410 2.437817 1.373497 7 H 4.079211 2.724975 2.184208 3.423407 4.606786 8 H 1.087686 2.149196 3.431730 3.916038 3.402257 9 H 2.145856 1.089569 2.174830 3.439885 3.900588 10 C 3.749650 2.504253 1.440110 2.449307 3.751123 11 C 4.247803 3.763542 2.467645 1.434146 2.490227 12 H 3.424858 3.899871 3.433446 2.174923 1.088889 13 H 2.169355 3.398315 3.904391 3.433012 2.145952 14 H 4.855885 4.614235 3.434873 2.164787 2.688569 15 H 4.922475 4.210502 2.799722 2.178742 3.410537 16 H 4.611170 3.429608 2.197977 2.797914 4.210196 17 O 4.564089 3.562260 2.523833 2.914172 4.121886 18 S 4.863029 4.221619 3.119210 2.765924 3.716558 19 O 4.839862 4.555698 3.773687 3.227235 3.646325 6 7 8 9 10 6 C 0.000000 7 H 4.856689 0.000000 8 H 2.169920 4.794193 0.000000 9 H 3.419574 2.503743 2.492885 0.000000 10 C 4.239030 1.088979 4.643270 2.728310 0.000000 11 C 3.737185 3.875781 5.333214 4.630933 2.803723 12 H 2.145990 5.546164 4.306608 4.989288 4.614419 13 H 1.090232 5.922480 2.472307 4.304732 5.327213 14 H 4.051152 4.958402 5.919249 5.562051 3.889244 15 H 4.592745 3.720806 6.002330 4.927506 2.672145 16 H 4.923029 1.825160 5.554104 3.693316 1.091468 17 O 4.791150 2.222897 5.470907 3.894979 1.757454 18 S 4.643474 3.652970 5.836737 4.849289 2.920554 19 O 4.426503 4.643836 5.711104 5.270955 3.982256 11 12 13 14 15 11 C 0.000000 12 H 2.705202 0.000000 13 H 4.625955 2.488589 0.000000 14 H 1.086139 2.445878 4.757008 0.000000 15 H 1.087397 3.670859 5.533984 1.784937 0.000000 16 H 2.694940 4.923487 6.004321 3.731458 2.145307 17 O 2.726326 4.774423 5.800984 3.644753 2.781740 18 S 2.138047 4.048041 5.520515 2.679250 2.547349 19 O 2.899358 3.810235 5.097905 3.090178 3.654472 16 17 18 19 16 H 0.000000 17 O 2.127917 0.000000 18 S 3.105826 1.542980 0.000000 19 O 4.384069 2.688844 1.439066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7142916 0.8332021 0.7016421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3911935468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000019 -0.000040 0.000042 Rot= 1.000000 -0.000007 -0.000021 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) = -0.271766452421E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-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 -0.000647612 -0.002845072 -0.002013343 2 6 0.003939983 0.000878128 -0.004092905 3 6 -0.000649198 -0.007026553 0.005758258 4 6 -0.003339587 -0.001336544 0.006764449 5 6 0.001738633 0.002393011 -0.002877926 6 6 -0.002506521 0.002905876 0.000937485 7 1 0.001887854 -0.001209739 0.001607121 8 1 0.000115055 0.000203707 -0.000018082 9 1 0.000242678 -0.000045628 -0.000155473 10 6 0.037705167 -0.018044295 0.022192897 11 6 0.020326033 0.001053170 0.021446993 12 1 0.000001966 0.000094140 -0.000013310 13 1 0.000117622 -0.000038244 0.000011042 14 1 0.000596529 -0.000012575 0.001147656 15 1 -0.000947463 -0.000600458 -0.000744808 16 1 -0.001819493 0.000989459 -0.000732474 17 8 -0.038497802 0.027594082 -0.019282494 18 16 -0.013762983 -0.006999947 -0.028788218 19 8 -0.004500860 0.002047481 -0.001146867 ------------------------------------------------------------------- Cartesian Forces: Max 0.038497802 RMS 0.011127879 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 = 0.000006588 at pt 28 Maximum DWI gradient std dev = 0.003249490 at pt 24 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.12516 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820967 0.147806 0.738186 2 6 0 -1.955764 1.184214 0.463099 3 6 0 -0.804421 0.968727 -0.349892 4 6 0 -0.545598 -0.323634 -0.868182 5 6 0 -1.461160 -1.380143 -0.573991 6 6 0 -2.565711 -1.147920 0.213867 7 1 0 0.162897 2.868646 0.139657 8 1 0 -3.698320 0.300974 1.362691 9 1 0 -2.134014 2.178187 0.871923 10 6 0 0.259914 1.949511 -0.438977 11 6 0 0.739587 -0.606982 -1.456539 12 1 0 -1.254859 -2.375716 -0.963645 13 1 0 -3.256495 -1.956609 0.453235 14 1 0 0.909521 -1.618385 -1.816703 15 1 0 1.156890 0.113654 -2.157362 16 1 0 0.771339 2.092114 -1.394423 17 8 0 1.587771 1.220513 0.359610 18 16 0 1.993380 -0.276899 0.216110 19 8 0 1.758133 -1.361889 1.134097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377821 0.000000 3 C 2.433985 1.425826 0.000000 4 C 2.824886 2.456519 1.416267 0.000000 5 C 2.430126 2.810003 2.449228 1.428641 0.000000 6 C 1.420906 2.423428 2.810723 2.435393 1.376475 7 H 4.082236 2.725922 2.187477 3.421748 4.604245 8 H 1.087757 2.150786 3.428336 3.912363 3.403201 9 H 2.147612 1.089446 2.173349 3.436589 3.899374 10 C 3.758148 2.511702 1.450063 2.449542 3.750590 11 C 4.250184 3.762752 2.468093 1.441579 2.493984 12 H 3.423023 3.898714 3.429998 2.173294 1.088832 13 H 2.167821 3.399525 3.900676 3.429536 2.147262 14 H 4.854217 4.611064 3.432532 2.166435 2.687232 15 H 4.920235 4.207318 2.800863 2.179833 3.404803 16 H 4.607929 3.422245 2.199105 2.801266 4.208768 17 O 4.553129 3.545231 2.507862 2.905706 4.114730 18 S 4.861160 4.218008 3.114423 2.761210 3.711503 19 O 4.837777 4.552571 3.768378 3.224015 3.644413 6 7 8 9 10 6 C 0.000000 7 H 4.856297 0.000000 8 H 2.168385 4.795596 0.000000 9 H 3.417951 2.507737 2.492355 0.000000 10 C 4.243165 1.090431 4.650946 2.738912 0.000000 11 C 3.742709 3.867868 5.335490 4.629955 2.793058 12 H 2.147638 5.543523 4.306624 4.988012 4.612744 13 H 1.090164 5.922302 2.473661 4.304858 5.330943 14 H 4.052380 4.951590 5.918165 5.559296 3.879433 15 H 4.590431 3.722137 5.999910 4.926349 2.669791 16 H 4.921415 1.823899 5.548667 3.685757 1.093054 17 O 4.783527 2.189746 5.458432 3.877020 1.712420 18 S 4.641551 3.640189 5.834726 4.846949 2.896713 19 O 4.425860 4.629376 5.708787 5.267796 3.960378 11 12 13 14 15 11 C 0.000000 12 H 2.710937 0.000000 13 H 4.630054 2.487920 0.000000 14 H 1.086983 2.446589 4.756333 0.000000 15 H 1.088399 3.665851 5.529844 1.782470 0.000000 16 H 2.699997 4.924688 6.002453 3.737006 2.155233 17 O 2.712480 4.771207 5.793944 3.640838 2.783153 18 S 2.116295 4.043255 5.517141 2.665832 2.546688 19 O 2.884218 3.808739 5.095465 3.081096 3.656832 16 17 18 19 16 H 0.000000 17 O 2.121999 0.000000 18 S 3.114390 1.557997 0.000000 19 O 4.392870 2.701417 1.440570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7202302 0.8356486 0.7028051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6511627685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000019 -0.000040 0.000068 Rot= 1.000000 -0.000007 -0.000017 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) = -0.332394988256E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000684712 -0.002771344 -0.002240279 2 6 0.003961579 0.001041976 -0.004308837 3 6 0.000103388 -0.006663421 0.006598273 4 6 -0.002716681 -0.002127819 0.007040842 5 6 0.001647201 0.002285576 -0.003041617 6 6 -0.002691544 0.002926296 0.000797946 7 1 0.001857309 -0.001211229 0.001600760 8 1 0.000127434 0.000224325 -0.000020293 9 1 0.000245599 -0.000034510 -0.000167258 10 6 0.039113593 -0.019364256 0.023462802 11 6 0.020875437 0.000922835 0.022736210 12 1 -0.000028750 0.000078562 -0.000022374 13 1 0.000117238 -0.000043014 0.000008823 14 1 0.000704258 -0.000040595 0.001298372 15 1 -0.000895795 -0.000652048 -0.000606718 16 1 -0.001876053 0.001012029 -0.000527633 17 8 -0.040234343 0.029458373 -0.020002547 18 16 -0.014611283 -0.007571151 -0.031231756 19 8 -0.005013876 0.002529417 -0.001374715 ------------------------------------------------------------------- Cartesian Forces: Max 0.040234343 RMS 0.011715277 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 = 0.000007091 at pt 19 Maximum DWI gradient std dev = 0.002861280 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.39085 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821312 0.146467 0.737014 2 6 0 -1.953792 1.184769 0.460922 3 6 0 -0.804177 0.965463 -0.346419 4 6 0 -0.546785 -0.324849 -0.864596 5 6 0 -1.460369 -1.379050 -0.575533 6 6 0 -2.567084 -1.146468 0.214215 7 1 0 0.173670 2.861485 0.149046 8 1 0 -3.697548 0.302359 1.362543 9 1 0 -2.132584 2.178040 0.870900 10 6 0 0.279449 1.939691 -0.427057 11 6 0 0.750034 -0.606598 -1.444969 12 1 0 -1.255143 -2.375321 -0.963824 13 1 0 -3.255838 -1.956873 0.453268 14 1 0 0.914012 -1.618748 -1.808594 15 1 0 1.151939 0.109848 -2.160679 16 1 0 0.760608 2.098216 -1.397656 17 8 0 1.572623 1.231705 0.352119 18 16 0 1.990582 -0.278343 0.210074 19 8 0 1.756168 -1.360834 1.133536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380901 0.000000 3 C 2.431751 1.421798 0.000000 4 C 2.821482 2.452674 1.414095 0.000000 5 C 2.429433 2.809069 2.445368 1.424616 0.000000 6 C 1.417614 2.423150 2.807562 2.433207 1.379352 7 H 4.084966 2.726672 2.190107 3.420417 4.601873 8 H 1.087832 2.152267 3.425179 3.909072 3.404151 9 H 2.149316 1.089328 2.171836 3.433825 3.898324 10 C 3.766355 2.519083 1.459407 2.449949 3.750074 11 C 4.252372 3.761927 2.468555 1.448433 2.497696 12 H 3.421279 3.897724 3.427156 2.171647 1.088781 13 H 2.166417 3.400779 3.897459 3.426256 2.148492 14 H 4.852705 4.608113 3.430492 2.167772 2.686184 15 H 4.917793 4.204023 2.801786 2.180472 3.399068 16 H 4.603943 3.414186 2.199268 2.804403 4.207137 17 O 4.542306 3.528405 2.491589 2.897438 4.107994 18 S 4.859264 4.214464 3.109247 2.755959 3.706454 19 O 4.835546 4.549320 3.762618 3.220154 3.642439 6 7 8 9 10 6 C 0.000000 7 H 4.855891 0.000000 8 H 2.166958 4.796669 0.000000 9 H 3.416486 2.511370 2.491787 0.000000 10 C 4.247159 1.092148 4.658329 2.749437 0.000000 11 C 3.748016 3.860140 5.337538 4.628925 2.782299 12 H 2.149196 5.541130 4.306657 4.986904 4.611119 13 H 1.090085 5.922048 2.475079 4.305069 5.334457 14 H 4.053743 4.944992 5.917199 5.556710 3.869600 15 H 4.587983 3.723351 5.997306 4.925036 2.667398 16 H 4.919312 1.821912 5.542468 3.677401 1.094855 17 O 4.776180 2.157427 5.446039 3.859176 1.667530 18 S 4.639610 3.628142 5.832686 4.844688 2.872906 19 O 4.425112 4.615355 5.706284 5.264504 3.938225 11 12 13 14 15 11 C 0.000000 12 H 2.716729 0.000000 13 H 4.633957 2.487173 0.000000 14 H 1.087915 2.447707 4.755839 0.000000 15 H 1.089525 3.660952 5.525627 1.780061 0.000000 16 H 2.705248 4.925849 6.000125 3.742755 2.165398 17 O 2.699173 4.768500 5.787166 3.636966 2.783826 18 S 2.094249 4.038574 5.513758 2.651548 2.544500 19 O 2.868774 3.807374 5.092959 3.071136 3.657848 16 17 18 19 16 H 0.000000 17 O 2.114691 0.000000 18 S 3.121804 1.573248 0.000000 19 O 4.400352 2.713956 1.442054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7262315 0.8381315 0.7039482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9211988679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000022 -0.000042 0.000098 Rot= 1.000000 -0.000006 -0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394378038269E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-09 Max=6.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682385 -0.002479354 -0.002423180 2 6 0.003817225 0.001150473 -0.004314743 3 6 0.001061024 -0.006090537 0.007257237 4 6 -0.001793297 -0.002832695 0.007145861 5 6 0.001439683 0.002025356 -0.003066119 6 6 -0.002753639 0.002800716 0.000543365 7 1 0.001723669 -0.001151633 0.001534467 8 1 0.000131754 0.000240405 -0.000031224 9 1 0.000237741 -0.000018257 -0.000180062 10 6 0.038256796 -0.019612398 0.023547301 11 6 0.020606914 0.000666913 0.023305507 12 1 -0.000066077 0.000058121 -0.000038838 13 1 0.000105085 -0.000041649 -0.000000037 14 1 0.000804341 -0.000077172 0.001425113 15 1 -0.000783637 -0.000684144 -0.000416403 16 1 -0.001825508 0.000968140 -0.000275282 17 8 -0.039764647 0.029669378 -0.019535361 18 16 -0.015082849 -0.007717776 -0.032851647 19 8 -0.005432193 0.003126113 -0.001625953 ------------------------------------------------------------------- Cartesian Forces: Max 0.039764647 RMS 0.011749499 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= -0.0024319476 Current lowest Hessian eigenvalue = 0.0002502505 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007306 at pt 19 Maximum DWI gradient std dev = 0.002621605 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.65654 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821656 0.145290 0.735726 2 6 0 -1.951879 1.185378 0.458733 3 6 0 -0.803404 0.962441 -0.342562 4 6 0 -0.547471 -0.326432 -0.860891 5 6 0 -1.459688 -1.378093 -0.577094 6 6 0 -2.568497 -1.145072 0.214414 7 1 0 0.183618 2.854661 0.158102 8 1 0 -3.696760 0.303867 1.362295 9 1 0 -2.131191 2.177998 0.869762 10 6 0 0.298495 1.929780 -0.415085 11 6 0 0.760442 -0.606365 -1.432966 12 1 0 -1.255674 -2.375047 -0.964134 13 1 0 -3.255272 -1.957110 0.453225 14 1 0 0.919188 -1.619367 -1.799579 15 1 0 1.147674 0.105780 -2.162814 16 1 0 0.750130 2.104048 -1.399324 17 8 0 1.557680 1.242960 0.344840 18 16 0 1.987656 -0.279818 0.203638 19 8 0 1.754004 -1.359502 1.132861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383842 0.000000 3 C 2.429769 1.418016 0.000000 4 C 2.818443 2.449355 1.412572 0.000000 5 C 2.428816 2.808304 2.442092 1.420800 0.000000 6 C 1.414528 2.422995 2.804886 2.431255 1.382115 7 H 4.087298 2.727128 2.192116 3.419384 4.599692 8 H 1.087908 2.153624 3.422246 3.906131 3.405101 9 H 2.150955 1.089216 2.170328 3.431544 3.897447 10 C 3.774137 2.526237 1.468055 2.450488 3.749596 11 C 4.254367 3.761058 2.468957 1.454740 2.501411 12 H 3.419637 3.896906 3.424868 2.170031 1.088733 13 H 2.165160 3.402073 3.894703 3.423186 2.149638 14 H 4.851360 4.605387 3.428695 2.168849 2.685467 15 H 4.915146 4.200627 2.802479 2.180670 3.393334 16 H 4.599219 3.405463 2.198517 2.807295 4.205313 17 O 4.531694 3.511878 2.475062 2.889366 4.101754 18 S 4.857295 4.210916 3.103476 2.749957 3.701342 19 O 4.833092 4.545814 3.756145 3.215442 3.640344 6 7 8 9 10 6 C 0.000000 7 H 4.855427 0.000000 8 H 2.165648 4.797287 0.000000 9 H 3.415188 2.514492 2.491178 0.000000 10 C 4.250956 1.094142 4.665269 2.759677 0.000000 11 C 3.753119 3.852651 5.339350 4.627826 2.771553 12 H 2.150655 5.539027 4.306710 4.985972 4.609601 13 H 1.089999 5.921672 2.476558 4.305367 5.337709 14 H 4.055252 4.938674 5.916355 5.554293 3.859860 15 H 4.585386 3.724567 5.994512 4.923571 2.665076 16 H 4.916728 1.819322 5.535523 3.668272 1.096845 17 O 4.769176 2.126146 5.433806 3.841563 1.623193 18 S 4.637598 3.616848 5.830589 4.842466 2.849282 19 O 4.424199 4.601678 5.703531 5.260976 3.915867 11 12 13 14 15 11 C 0.000000 12 H 2.722639 0.000000 13 H 4.637693 2.486357 0.000000 14 H 1.088934 2.449295 4.755557 0.000000 15 H 1.090768 3.656147 5.521332 1.777716 0.000000 16 H 2.710641 4.926959 5.997348 3.748680 2.175783 17 O 2.686296 4.766376 5.780718 3.633059 2.783812 18 S 2.071511 4.033964 5.510345 2.636075 2.540541 19 O 2.852691 3.806163 5.090372 3.060008 3.657343 16 17 18 19 16 H 0.000000 17 O 2.106115 0.000000 18 S 3.127903 1.588606 0.000000 19 O 4.406348 2.726229 1.443526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7323965 0.8406800 0.7050811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2042344125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000026 -0.000045 0.000130 Rot= 1.000000 -0.000005 -0.000007 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) = -0.454691676132E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648503 -0.002016086 -0.002565286 2 6 0.003544653 0.001192751 -0.004130459 3 6 0.002072440 -0.005462386 0.007705498 4 6 -0.000695597 -0.003382660 0.007153859 5 6 0.001151945 0.001648402 -0.002964579 6 6 -0.002705497 0.002566848 0.000194511 7 1 0.001492152 -0.001030846 0.001416747 8 1 0.000126817 0.000251444 -0.000051949 9 1 0.000220124 0.000001562 -0.000195493 10 6 0.035093787 -0.018591253 0.022364980 11 6 0.019652386 0.000291796 0.023183250 12 1 -0.000106713 0.000035673 -0.000062907 13 1 0.000080964 -0.000032935 -0.000016496 14 1 0.000884219 -0.000121506 0.001516998 15 1 -0.000630267 -0.000699908 -0.000203839 16 1 -0.001684878 0.000872902 -0.000022578 17 8 -0.036962673 0.028173998 -0.017797356 18 16 -0.015120187 -0.007505598 -0.033641156 19 8 -0.005765171 0.003807802 -0.001883745 ------------------------------------------------------------------- Cartesian Forces: Max 0.036962673 RMS 0.011226936 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 = 0.000007431 at pt 29 Maximum DWI gradient std dev = 0.002558932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.92221 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822002 0.144314 0.734263 2 6 0 -1.949992 1.186039 0.456518 3 6 0 -0.802015 0.959522 -0.338199 4 6 0 -0.547569 -0.328409 -0.856893 5 6 0 -1.459127 -1.377292 -0.578695 6 6 0 -2.569972 -1.143715 0.214413 7 1 0 0.192554 2.848248 0.166956 8 1 0 -3.695977 0.305555 1.361856 9 1 0 -2.129827 2.178091 0.868412 10 6 0 0.316733 1.919989 -0.403138 11 6 0 0.771009 -0.606352 -1.420226 12 1 0 -1.256520 -2.374899 -0.964655 13 1 0 -3.254860 -1.957280 0.453037 14 1 0 0.925225 -1.620351 -1.789340 15 1 0 1.144154 0.101303 -2.163700 16 1 0 0.739912 2.109608 -1.399487 17 8 0 1.543157 1.254174 0.337952 18 16 0 1.984533 -0.281339 0.196591 19 8 0 1.751536 -1.357762 1.132023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386627 0.000000 3 C 2.427980 1.414474 0.000000 4 C 2.815721 2.446506 1.411577 0.000000 5 C 2.428286 2.807718 2.439330 1.417211 0.000000 6 C 1.411658 2.422961 2.802615 2.429513 1.384758 7 H 4.089089 2.727139 2.193545 3.418654 4.597742 8 H 1.087982 2.154844 3.419485 3.903489 3.406055 9 H 2.152523 1.089112 2.168850 3.429688 3.896756 10 C 3.781318 2.532930 1.475911 2.451164 3.749208 11 C 4.256177 3.760144 2.469240 1.460563 2.505200 12 H 3.418111 3.896269 3.423066 2.168489 1.088684 13 H 2.164059 3.403403 3.892330 3.420316 2.150702 14 H 4.850188 4.602888 3.427085 2.169722 2.685120 15 H 4.912274 4.197134 2.802957 2.180441 3.387559 16 H 4.593746 3.396074 2.196946 2.809972 4.203325 17 O 4.521445 3.495825 2.458421 2.881555 4.096164 18 S 4.855209 4.207286 3.096868 2.742916 3.696075 19 O 4.830289 4.541865 3.748597 3.209554 3.638034 6 7 8 9 10 6 C 0.000000 7 H 4.854850 0.000000 8 H 2.164462 4.797264 0.000000 9 H 3.414064 2.516864 2.490523 0.000000 10 C 4.254494 1.096400 4.671557 2.769317 0.000000 11 C 3.758052 3.845519 5.340928 4.626644 2.761020 12 H 2.152015 5.537294 4.306789 4.985230 4.608306 13 H 1.089910 5.921115 2.478096 4.305756 5.340649 14 H 4.056921 4.932776 5.915628 5.552041 3.850432 15 H 4.582600 3.726018 5.991505 4.921962 2.663048 16 H 4.913666 1.816297 5.527815 3.658341 1.098975 17 O 4.762663 2.096293 5.421880 3.824373 1.580076 18 S 4.635464 3.606437 5.828421 4.840259 2.826142 19 O 4.423037 4.588278 5.700425 5.257064 3.893460 11 12 13 14 15 11 C 0.000000 12 H 2.728768 0.000000 13 H 4.641308 2.485482 0.000000 14 H 1.090056 2.451419 4.755511 0.000000 15 H 1.092139 3.651372 5.516920 1.775435 0.000000 16 H 2.716217 4.928044 5.994133 3.754853 2.186487 17 O 2.673753 4.764991 5.774743 3.629064 2.783267 18 S 2.047528 4.029381 5.506885 2.618971 2.534487 19 O 2.835494 3.805131 5.087676 3.047311 3.655075 16 17 18 19 16 H 0.000000 17 O 2.096585 0.000000 18 S 3.132599 1.603931 0.000000 19 O 4.410735 2.737915 1.444994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388423 0.8433288 0.7062087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5026142857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000029 -0.000049 0.000163 Rot= 1.000000 -0.000003 0.000000 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) = -0.510369626647E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.49D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594954 -0.001433550 -0.002667383 2 6 0.003169103 0.001159291 -0.003772645 3 6 0.002984729 -0.004881352 0.007916065 4 6 0.000465598 -0.003748239 0.007118492 5 6 0.000820543 0.001189403 -0.002747823 6 6 -0.002562884 0.002261129 -0.000228382 7 1 0.001173488 -0.000852175 0.001255116 8 1 0.000111109 0.000256608 -0.000083239 9 1 0.000193364 0.000023450 -0.000214500 10 6 0.029689474 -0.016175698 0.019891845 11 6 0.018102444 -0.000195167 0.022362830 12 1 -0.000147277 0.000013720 -0.000094257 13 1 0.000044603 -0.000015898 -0.000042065 14 1 0.000930713 -0.000173235 0.001563320 15 1 -0.000455484 -0.000703938 0.000003889 16 1 -0.001476201 0.000744860 0.000189242 17 8 -0.031804339 0.025006945 -0.014765652 18 16 -0.014619408 -0.007011117 -0.033561122 19 8 -0.006024621 0.004534964 -0.002123732 ------------------------------------------------------------------- Cartesian Forces: Max 0.033561122 RMS 0.010173649 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 = 0.000007432 at pt 29 Maximum DWI gradient std dev = 0.002782566 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.18783 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822365 0.143590 0.732526 2 6 0 -1.948097 1.186750 0.454255 3 6 0 -0.799893 0.956517 -0.333128 4 6 0 -0.546935 -0.330865 -0.852321 5 6 0 -1.458700 -1.376685 -0.580361 6 6 0 -2.571552 -1.142364 0.214118 7 1 0 0.200125 2.842410 0.175744 8 1 0 -3.695249 0.307512 1.361066 9 1 0 -2.128498 2.178368 0.866697 10 6 0 0.333608 1.910710 -0.391365 11 6 0 0.781994 -0.606685 -1.406322 12 1 0 -1.257792 -2.374888 -0.965521 13 1 0 -3.254714 -1.957308 0.452580 14 1 0 0.932355 -1.621900 -1.777400 15 1 0 1.141460 0.096147 -2.163228 16 1 0 0.729894 2.114962 -1.398227 17 8 0 1.529458 1.265185 0.331774 18 16 0 1.981138 -0.282942 0.188609 19 8 0 1.748583 -1.355405 1.130955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389231 0.000000 3 C 2.426285 1.411153 0.000000 4 C 2.813260 2.444085 1.410993 0.000000 5 C 2.427857 2.807337 2.437002 1.413867 0.000000 6 C 1.409018 2.423043 2.800634 2.427941 1.387278 7 H 4.090120 2.726469 2.194443 3.418287 4.596102 8 H 1.088053 2.155900 3.416809 3.901088 3.407023 9 H 2.154014 1.089017 2.167416 3.428209 3.896281 10 C 3.787613 2.538773 1.482802 2.452038 3.749007 11 C 4.257815 3.759196 2.469354 1.465962 2.509147 12 H 3.416721 3.895838 3.421673 2.167063 1.088633 13 H 2.163115 3.404755 3.890226 3.417624 2.151687 14 H 4.849186 4.600631 3.425615 2.170447 2.685177 15 H 4.909129 4.193566 2.803276 2.179792 3.381647 16 H 4.587479 3.385986 2.194694 2.812538 4.201243 17 O 4.511867 3.480596 2.441977 2.874172 4.091523 18 S 4.852980 4.203505 3.089110 2.734407 3.690538 19 O 4.826935 4.537171 3.739419 3.201948 3.635343 6 7 8 9 10 6 C 0.000000 7 H 4.854080 0.000000 8 H 2.163406 4.796314 0.000000 9 H 3.413125 2.518104 2.489822 0.000000 10 C 4.257679 1.098861 4.676852 2.777828 0.000000 11 C 3.762851 3.838979 5.342274 4.625375 2.751084 12 H 2.153283 5.536082 4.306910 4.984706 4.607446 13 H 1.089820 5.920291 2.479683 4.306237 5.343207 14 H 4.058751 4.927575 5.915007 5.549964 3.841734 15 H 4.579535 3.728118 5.988245 4.920235 2.661722 16 H 4.910130 1.813070 5.519281 3.647507 1.101150 17 O 4.756934 2.068601 5.410558 3.807977 1.539380 18 S 4.633167 3.597221 5.826204 4.838074 2.804075 19 O 4.421486 4.575129 5.696802 5.252537 3.871320 11 12 13 14 15 11 C 0.000000 12 H 2.735246 0.000000 13 H 4.644858 2.484569 0.000000 14 H 1.091315 2.454156 4.755718 0.000000 15 H 1.093661 3.646495 5.512302 1.773210 0.000000 16 H 2.722157 4.929186 5.990490 3.761502 2.197777 17 O 2.661500 4.764648 5.769520 3.624970 2.782486 18 S 2.021525 4.024788 5.503392 2.599604 2.525848 19 O 2.816497 3.804320 5.084827 3.032454 3.650650 16 17 18 19 16 H 0.000000 17 O 2.086702 0.000000 18 S 3.135857 1.619015 0.000000 19 O 4.413381 2.748491 1.446470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7457129 0.8461185 0.7073279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175073022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 -0.000053 0.000197 Rot= 1.000000 0.000002 0.000009 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) = -0.558734643548E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540494 -0.000788650 -0.002723911 2 6 0.002699154 0.001040339 -0.003249254 3 6 0.003651617 -0.004392310 0.007850821 4 6 0.001588779 -0.003924519 0.007067481 5 6 0.000482339 0.000679485 -0.002418593 6 6 -0.002342960 0.001915694 -0.000706243 7 1 0.000788575 -0.000626162 0.001057101 8 1 0.000082151 0.000254231 -0.000125735 9 1 0.000157305 0.000045796 -0.000236776 10 6 0.022343899 -0.012406168 0.016239359 11 6 0.015984251 -0.000788282 0.020769375 12 1 -0.000184047 -0.000005641 -0.000131608 13 1 -0.000004716 0.000010186 -0.000079399 14 1 0.000928206 -0.000232600 0.001550975 15 1 -0.000280027 -0.000701045 0.000180231 16 1 -0.001222224 0.000603870 0.000329464 17 8 -0.024495760 0.020355343 -0.010565426 18 16 -0.013417031 -0.006294340 -0.032498749 19 8 -0.006219016 0.005254773 -0.002309115 ------------------------------------------------------------------- Cartesian Forces: Max 0.032498749 RMS 0.008677100 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 = 0.000007041 at pt 29 Maximum DWI gradient std dev = 0.003409719 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 3.45333 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822780 0.143212 0.730359 2 6 0 -1.946174 1.187496 0.451945 3 6 0 -0.796877 0.953170 -0.327043 4 6 0 -0.545304 -0.333970 -0.846722 5 6 0 -1.458433 -1.376352 -0.582107 6 6 0 -2.573305 -1.140979 0.213358 7 1 0 0.205665 2.837470 0.184580 8 1 0 -3.694705 0.309860 1.359632 9 1 0 -2.127244 2.178914 0.864361 10 6 0 0.348092 1.902667 -0.380078 11 6 0 0.793648 -0.607610 -1.390763 12 1 0 -1.259675 -2.375040 -0.966963 13 1 0 -3.255069 -1.957049 0.451585 14 1 0 0.940826 -1.624389 -1.763097 15 1 0 1.139699 0.089831 -2.161258 16 1 0 0.720000 2.120247 -1.395631 17 8 0 1.517375 1.275683 0.326894 18 16 0 1.977434 -0.284679 0.179233 19 8 0 1.744836 -1.352085 1.129555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391575 0.000000 3 C 2.424544 1.408053 0.000000 4 C 2.811011 2.442095 1.410703 0.000000 5 C 2.427567 2.807218 2.435034 1.410811 0.000000 6 C 1.406653 2.423223 2.798784 2.426483 1.389642 7 H 4.090034 2.724758 2.194865 3.418416 4.594924 8 H 1.088122 2.156734 3.414107 3.898877 3.408016 9 H 2.155414 1.088936 2.166049 3.427086 3.896087 10 C 3.792516 2.543106 1.488392 2.453254 3.749175 11 C 4.259277 3.758271 2.469272 1.470936 2.513317 12 H 3.415522 3.895670 3.420623 2.165814 1.088575 13 H 2.162333 3.406078 3.888231 3.415086 2.152586 14 H 4.848347 4.598682 3.424277 2.171061 2.685648 15 H 4.905664 4.190025 2.803574 2.178726 3.375456 16 H 4.580370 3.375210 2.192000 2.815222 4.199238 17 O 4.503579 3.466928 2.426399 2.867578 4.088399 18 S 4.850659 4.199568 3.079836 2.723825 3.684641 19 O 4.822695 4.531245 3.727759 3.191704 3.631984 6 7 8 9 10 6 C 0.000000 7 H 4.852994 0.000000 8 H 2.162502 4.794000 0.000000 9 H 3.412398 2.517590 2.489094 0.000000 10 C 4.260341 1.101354 4.680580 2.784282 0.000000 11 C 3.767500 3.833537 5.343382 4.624057 2.742534 12 H 2.154458 5.535660 4.307099 4.984468 4.607399 13 H 1.089736 5.919069 2.481271 4.306804 5.345263 14 H 4.060687 4.923626 5.914465 5.548126 3.834606 15 H 4.576035 3.731608 5.984692 4.918491 2.661883 16 H 4.906149 1.809976 5.509863 3.635629 1.103179 17 O 4.752558 2.044509 5.400476 3.793145 1.503377 18 S 4.630729 3.589848 5.824086 4.836018 2.784253 19 O 4.419313 4.562279 5.692416 5.247026 3.850103 11 12 13 14 15 11 C 0.000000 12 H 2.742180 0.000000 13 H 4.648369 2.483665 0.000000 14 H 1.092764 2.457541 4.756155 0.000000 15 H 1.095371 3.641281 5.507326 1.771054 0.000000 16 H 2.728856 4.930566 5.986461 3.769098 2.210187 17 O 2.649702 4.765905 5.765616 3.620896 2.782047 18 S 1.992617 4.020230 5.500008 2.577213 2.513952 19 O 2.794818 3.803802 5.081798 3.014634 3.643455 16 17 18 19 16 H 0.000000 17 O 2.077544 0.000000 18 S 3.137675 1.633458 0.000000 19 O 4.414062 2.757021 1.447954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7531554 0.8490790 0.7084129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1458359201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000017 -0.000058 0.000230 Rot= 1.000000 0.000010 0.000022 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) = -0.597925793216E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.76D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.53D-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 -0.000517986 -0.000157984 -0.002719825 2 6 0.002135081 0.000829541 -0.002567842 3 6 0.003939447 -0.003978488 0.007457036 4 6 0.002548817 -0.003915904 0.006994056 5 6 0.000181149 0.000152967 -0.001971137 6 6 -0.002071512 0.001561355 -0.001212585 7 1 0.000381617 -0.000379911 0.000835870 8 1 0.000036284 0.000241287 -0.000179285 9 1 0.000111494 0.000065790 -0.000259218 10 6 0.013944487 -0.007715561 0.011855153 11 6 0.013271080 -0.001478234 0.018240177 12 1 -0.000211907 -0.000020623 -0.000170805 13 1 -0.000067749 0.000044943 -0.000132462 14 1 0.000856296 -0.000299702 0.001461572 15 1 -0.000130555 -0.000695624 0.000293790 16 1 -0.000945881 0.000470801 0.000384014 17 8 -0.015825529 0.014762770 -0.005691745 18 16 -0.011289509 -0.005374559 -0.030236559 19 8 -0.006345125 0.005887136 -0.002380205 ------------------------------------------------------------------- Cartesian Forces: Max 0.030236559 RMS 0.006949615 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 = 0.000005868 at pt 33 Maximum DWI gradient std dev = 0.004421743 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 = 0.26514 NET REACTION COORDINATE UP TO THIS POINT = 3.71846 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823345 0.143316 0.727554 2 6 0 -1.944282 1.188211 0.449692 3 6 0 -0.792839 0.949208 -0.319646 4 6 0 -0.542317 -0.337951 -0.839478 5 6 0 -1.458358 -1.376456 -0.583867 6 6 0 -2.575325 -1.139518 0.211835 7 1 0 0.208143 2.833962 0.193464 8 1 0 -3.694687 0.312702 1.357021 9 1 0 -2.126223 2.179838 0.861057 10 6 0 0.358559 1.897034 -0.369819 11 6 0 0.805839 -0.609586 -1.373496 12 1 0 -1.262401 -2.375402 -0.969306 13 1 0 -3.256401 -1.956235 0.449490 14 1 0 0.950510 -1.628477 -1.745965 15 1 0 1.138885 0.081619 -2.157886 16 1 0 0.710332 2.125660 -1.391800 17 8 0 1.508287 1.285071 0.324228 18 16 0 1.973613 -0.286556 0.168060 19 8 0 1.739840 -1.347296 1.127735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393472 0.000000 3 C 2.422610 1.405284 0.000000 4 C 2.808967 2.440622 1.410590 0.000000 5 C 2.427493 2.807470 2.433401 1.408176 0.000000 6 C 1.404686 2.423451 2.796873 2.425054 1.391724 7 H 4.088367 2.721595 2.194891 3.419238 4.594463 8 H 1.088190 2.157239 3.411315 3.896844 3.409028 9 H 2.156669 1.088874 2.164814 3.426345 3.896290 10 C 3.795295 2.545016 1.492183 2.455059 3.750032 11 C 4.260546 3.757560 2.469051 1.475292 2.517577 12 H 3.414647 3.895876 3.419879 2.164851 1.088510 13 H 2.161706 3.407227 3.886168 3.412702 2.153353 14 H 4.847631 4.597224 3.423173 2.171568 2.686379 15 H 4.901922 4.186876 2.804175 2.177310 3.368856 16 H 4.572550 3.364057 2.189310 2.818434 4.197712 17 O 4.497700 3.456205 2.412998 2.862409 4.087706 18 S 4.848570 4.195731 3.068914 2.710660 3.678547 19 O 4.817128 4.523416 3.712587 3.177568 3.627520 6 7 8 9 10 6 C 0.000000 7 H 4.851450 0.000000 8 H 2.161797 4.789854 0.000000 9 H 3.411936 2.514522 2.488425 0.000000 10 C 4.262234 1.103516 4.681975 2.787324 0.000000 11 C 3.771786 3.830226 5.344256 4.622889 2.736891 12 H 2.155520 5.536425 4.307401 4.984639 4.608752 13 H 1.089666 5.917313 2.482696 4.307411 5.346670 14 H 4.062459 4.921977 5.913929 5.546721 3.830589 15 H 4.571882 3.737716 5.980919 4.917059 2.664924 16 H 4.901894 1.807470 5.499730 3.622753 1.104743 17 O 4.750489 2.026460 5.392875 3.781330 1.475830 18 S 4.628423 3.585410 5.822574 4.834460 2.768715 19 O 4.416185 4.549932 5.687025 5.240061 3.830964 11 12 13 14 15 11 C 0.000000 12 H 2.749381 0.000000 13 H 4.651724 2.482885 0.000000 14 H 1.094441 2.461315 4.756632 0.000000 15 H 1.097247 3.635361 5.501799 1.769066 0.000000 16 H 2.736974 4.932518 5.982239 3.778447 2.224556 17 O 2.639209 4.769591 5.764026 3.617399 2.783100 18 S 1.960725 4.016051 5.497279 2.551663 2.498470 19 O 2.769969 3.803686 5.078705 2.993368 3.632940 16 17 18 19 16 H 0.000000 17 O 2.070766 0.000000 18 S 3.138125 1.646489 0.000000 19 O 4.412410 2.761991 1.449412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7611575 0.8521470 0.7093828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4716572246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000019 -0.000065 0.000247 Rot= 1.000000 0.000023 0.000039 0.000004 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) = -0.627778471259E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.05D-09 Max=5.70D-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 -0.000579652 0.000338492 -0.002635623 2 6 0.001507101 0.000541393 -0.001777680 3 6 0.003773114 -0.003561259 0.006711736 4 6 0.003146939 -0.003725380 0.006831264 5 6 -0.000027048 -0.000332907 -0.001406254 6 6 -0.001804966 0.001232755 -0.001689497 7 1 0.000038705 -0.000168802 0.000623972 8 1 -0.000028603 0.000214429 -0.000239939 9 1 0.000058083 0.000077617 -0.000272017 10 6 0.006424112 -0.003257862 0.007782267 11 6 0.009993869 -0.002220160 0.014628434 12 1 -0.000222902 -0.000029957 -0.000200121 13 1 -0.000142042 0.000083861 -0.000203681 14 1 0.000695509 -0.000370142 0.001276767 15 1 -0.000045512 -0.000689067 0.000305291 16 1 -0.000676599 0.000366093 0.000367333 17 8 -0.007661011 0.009408941 -0.001305713 18 16 -0.008076682 -0.004219642 -0.026546772 19 8 -0.006372414 0.006311599 -0.002249768 ------------------------------------------------------------------- Cartesian Forces: Max 0.026546772 RMS 0.005336097 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 = 0.000003916 at pt 33 Maximum DWI gradient std dev = 0.004973554 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 = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 3.98296 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824280 0.143973 0.723973 2 6 0 -1.942615 1.188746 0.447782 3 6 0 -0.787927 0.944554 -0.310969 4 6 0 -0.537859 -0.342890 -0.830167 5 6 0 -1.458468 -1.377204 -0.585370 6 6 0 -2.577723 -1.137987 0.209211 7 1 0 0.206973 2.832210 0.202384 8 1 0 -3.695854 0.315952 1.352527 9 1 0 -2.125743 2.181151 0.856630 10 6 0 0.363965 1.894684 -0.360903 11 6 0 0.817384 -0.613227 -1.356044 12 1 0 -1.266033 -2.376022 -0.972700 13 1 0 -3.259441 -1.954541 0.445393 14 1 0 0.960073 -1.634956 -1.726843 15 1 0 1.138386 0.070793 -2.154229 16 1 0 0.701359 2.131367 -1.386812 17 8 0 1.503435 1.292750 0.324398 18 16 0 1.970416 -0.288396 0.155377 19 8 0 1.733200 -1.340603 1.125577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394691 0.000000 3 C 2.420489 1.403081 0.000000 4 C 2.807153 2.439755 1.410536 0.000000 5 C 2.427715 2.808185 2.432176 1.406148 0.000000 6 C 1.403279 2.423627 2.794805 2.423538 1.393312 7 H 4.084992 2.716969 2.194675 3.420847 4.594933 8 H 1.088255 2.157355 3.408577 3.895018 3.410003 9 H 2.157694 1.088835 2.163842 3.425996 3.896988 10 C 3.795635 2.544136 1.494020 2.457688 3.751919 11 C 4.261635 3.757457 2.468984 1.478617 2.521329 12 H 3.414265 3.896550 3.419458 2.164296 1.088436 13 H 2.161188 3.407975 3.883969 3.410496 2.153902 14 H 4.846897 4.596508 3.422583 2.171926 2.686770 15 H 4.898175 4.184835 2.805663 2.175792 3.361794 16 H 4.564567 3.353337 2.187221 2.822669 4.197289 17 O 4.495382 3.449826 2.403180 2.859234 4.090134 18 S 4.847613 4.192763 3.057140 2.695498 3.673071 19 O 4.809976 4.513162 3.693466 3.158809 3.621522 6 7 8 9 10 6 C 0.000000 7 H 4.849437 0.000000 8 H 2.161325 4.783977 0.000000 9 H 3.411762 2.508681 2.487997 0.000000 10 C 4.263291 1.104940 4.680851 2.786234 0.000000 11 C 3.775202 3.830447 5.345002 4.622388 2.735966 12 H 2.156427 5.538614 4.307834 4.985316 4.611953 13 H 1.089624 5.915071 2.483644 4.307939 5.347496 14 H 4.063408 4.923885 5.913224 5.546104 3.831383 15 H 4.566888 3.747876 5.977233 4.916648 2.672512 16 H 4.897790 1.805863 5.489553 3.609435 1.105597 17 O 4.751590 2.016342 5.389229 3.774051 1.459573 18 S 4.627124 3.584706 5.822802 4.834143 2.759179 19 O 4.411898 4.538063 5.680696 5.231303 3.814644 11 12 13 14 15 11 C 0.000000 12 H 2.755907 0.000000 13 H 4.654546 2.482400 0.000000 14 H 1.096259 2.464438 4.756579 0.000000 15 H 1.099102 3.628242 5.495534 1.767494 0.000000 16 H 2.747218 4.935451 5.978257 3.790481 2.241849 17 O 2.631976 4.776223 5.765807 3.615840 2.787478 18 S 1.928573 4.013146 5.496504 2.525227 2.481043 19 O 2.743399 3.803979 5.076025 2.969962 3.619803 16 17 18 19 16 H 0.000000 17 O 2.067570 0.000000 18 S 3.137532 1.657306 0.000000 19 O 4.408103 2.762106 1.450758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7692955 0.8550422 0.7100913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7617514993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000096 -0.000080 0.000222 Rot= 1.000000 0.000036 0.000058 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) = -0.650052859856E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.81D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000764985 0.000577342 -0.002480233 2 6 0.000927445 0.000232445 -0.001021278 3 6 0.003254105 -0.003059988 0.005745226 4 6 0.003168382 -0.003364173 0.006432576 5 6 -0.000111260 -0.000692045 -0.000769578 6 6 -0.001642198 0.000956249 -0.002034926 7 1 -0.000144555 -0.000052383 0.000475671 8 1 -0.000103981 0.000176382 -0.000296432 9 1 0.000008052 0.000072665 -0.000258737 10 6 0.001929397 -0.000498804 0.005196810 11 6 0.006512416 -0.002868928 0.010226122 12 1 -0.000208813 -0.000034293 -0.000198293 13 1 -0.000215591 0.000115298 -0.000283975 14 1 0.000459297 -0.000424941 0.001010039 15 1 -0.000057761 -0.000676057 0.000198716 16 1 -0.000455244 0.000296852 0.000327382 17 8 -0.002221854 0.005635341 0.001242947 18 16 -0.004101665 -0.002822061 -0.021649797 19 8 -0.006231188 0.006431100 -0.001862241 ------------------------------------------------------------------- Cartesian Forces: Max 0.021649797 RMS 0.004056913 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 = 0.000002049 at pt 33 Maximum DWI gradient std dev = 0.004037045 at pt 35 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 = 0.26428 NET REACTION COORDINATE UP TO THIS POINT = 4.24723 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825954 0.145033 0.719561 2 6 0 -1.941341 1.188918 0.446506 3 6 0 -0.782523 0.939412 -0.301316 4 6 0 -0.532460 -0.348601 -0.818991 5 6 0 -1.458705 -1.378700 -0.586181 6 6 0 -2.580752 -1.136437 0.205312 7 1 0 0.203290 2.831508 0.211990 8 1 0 -3.698980 0.319395 1.345540 9 1 0 -2.126020 2.182585 0.851507 10 6 0 0.365739 1.894795 -0.352511 11 6 0 0.826497 -0.618946 -1.341179 12 1 0 -1.270231 -2.376968 -0.976635 13 1 0 -3.264900 -1.951844 0.438371 14 1 0 0.967240 -1.644272 -1.707880 15 1 0 1.136508 0.056992 -2.152583 16 1 0 0.693404 2.137479 -1.380507 17 8 0 1.502460 1.298870 0.326759 18 16 0 1.968947 -0.289808 0.142205 19 8 0 1.724812 -1.331816 1.123425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395277 0.000000 3 C 2.418438 1.401553 0.000000 4 C 2.805518 2.439342 1.410494 0.000000 5 C 2.428187 2.809278 2.431462 1.404718 0.000000 6 C 1.402406 2.423695 2.792749 2.421855 1.394325 7 H 4.080576 2.711557 2.194388 3.423060 4.596210 8 H 1.088313 2.157227 3.406212 3.893361 3.410851 9 H 2.158457 1.088809 2.163207 3.425915 3.898077 10 C 3.794459 2.541517 1.494618 2.461136 3.754859 11 C 4.262713 3.758340 2.469563 1.480720 2.523766 12 H 3.414359 3.897597 3.419399 2.164123 1.088355 13 H 2.160701 3.408264 3.881841 3.408457 2.154192 14 H 4.845865 4.596541 3.422793 2.172093 2.685879 15 H 4.894698 4.184456 2.808653 2.174495 3.354095 16 H 4.556974 3.343595 2.185950 2.828186 4.198338 17 O 4.496755 3.447636 2.396838 2.857936 4.095282 18 S 4.849073 4.191609 3.046027 2.680372 3.669473 19 O 4.801423 4.500333 3.670843 3.136075 3.613825 6 7 8 9 10 6 C 0.000000 7 H 4.847218 0.000000 8 H 2.161019 4.777380 0.000000 9 H 3.411782 2.501153 2.487920 0.000000 10 C 4.263959 1.105659 4.678376 2.782328 0.000000 11 C 3.777404 3.834886 5.345923 4.623181 2.740193 12 H 2.157170 5.541869 4.308328 4.986381 4.616696 13 H 1.089616 5.912702 2.483929 4.308274 5.348240 14 H 4.062812 4.929719 5.912103 5.546490 3.837164 15 H 4.560917 3.762983 5.973915 4.918007 2.685491 16 H 4.894226 1.804975 5.479945 3.596258 1.105909 17 O 4.755848 2.012459 5.390015 3.771230 1.452125 18 S 4.628231 3.586785 5.826195 4.835762 2.754544 19 O 4.406698 4.525373 5.673919 5.220523 3.799537 11 12 13 14 15 11 C 0.000000 12 H 2.760399 0.000000 13 H 4.656496 2.482274 0.000000 14 H 1.097985 2.465327 4.755208 0.000000 15 H 1.100624 3.619309 5.488247 1.766554 0.000000 16 H 2.759917 4.939555 5.974869 3.805759 2.262934 17 O 2.630012 4.785231 5.771250 3.617776 2.797020 18 S 1.901040 4.012520 5.499385 2.502160 2.465620 19 O 2.718350 3.804323 5.074541 2.947512 3.606538 16 17 18 19 16 H 0.000000 17 O 2.067024 0.000000 18 S 3.136461 1.666004 0.000000 19 O 4.401077 2.757649 1.451955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7770885 0.8573701 0.7104200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9902738887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000213 -0.000117 0.000152 Rot= 1.000000 0.000040 0.000072 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) = -0.666929944531E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001039675 0.000575463 -0.002312335 2 6 0.000512291 -0.000042015 -0.000434856 3 6 0.002628306 -0.002514712 0.004807688 4 6 0.002647042 -0.002877905 0.005667553 5 6 -0.000134767 -0.000873393 -0.000152704 6 6 -0.001647835 0.000720152 -0.002175634 7 1 -0.000168850 -0.000030267 0.000412406 8 1 -0.000169764 0.000140045 -0.000337022 9 1 -0.000022409 0.000048583 -0.000210123 10 6 0.000380612 0.000363134 0.004068197 11 6 0.003494291 -0.003199291 0.005986971 12 1 -0.000170669 -0.000037775 -0.000151194 13 1 -0.000270316 0.000128983 -0.000348610 14 1 0.000217128 -0.000434669 0.000726914 15 1 -0.000143542 -0.000646107 0.000035964 16 1 -0.000306589 0.000245924 0.000302458 17 8 0.000372081 0.003492241 0.001916307 18 16 -0.000335671 -0.001357967 -0.016505102 19 8 -0.005841665 0.006299577 -0.001296877 ------------------------------------------------------------------- Cartesian Forces: Max 0.016505102 RMS 0.003086053 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 = 0.000001050 at pt 33 Maximum DWI gradient std dev = 0.003709345 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 = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 4.51169 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.828779 0.146235 0.714256 2 6 0 -1.940471 1.188554 0.446026 3 6 0 -0.776993 0.934026 -0.290952 4 6 0 -0.527084 -0.354717 -0.806866 5 6 0 -1.459092 -1.380860 -0.585905 6 6 0 -2.584820 -1.134970 0.200219 7 1 0 0.199186 2.830477 0.223398 8 1 0 -3.704575 0.322966 1.335767 9 1 0 -2.126860 2.183617 0.846733 10 6 0 0.366277 1.895587 -0.343512 11 6 0 0.832117 -0.626503 -1.330882 12 1 0 -1.274362 -2.378370 -0.979845 13 1 0 -3.273114 -1.948360 0.428119 14 1 0 0.970546 -1.655971 -1.690981 15 1 0 1.131598 0.040610 -2.154742 16 1 0 0.686338 2.143863 -1.372667 17 8 0 1.504306 1.303797 0.329983 18 16 0 1.969933 -0.290417 0.129553 19 8 0 1.714991 -1.320917 1.121720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395516 0.000000 3 C 2.416791 1.400572 0.000000 4 C 2.804026 2.439075 1.410489 0.000000 5 C 2.428678 2.810425 2.431245 1.403721 0.000000 6 C 1.401869 2.423710 2.791099 2.420184 1.394889 7 H 4.076109 2.706216 2.194084 3.425546 4.597849 8 H 1.088361 2.157068 3.404459 3.891861 3.411456 9 H 2.158973 1.088787 2.162856 3.425903 3.899212 10 C 3.793084 2.538573 1.494800 2.465087 3.758434 11 C 4.264021 3.760197 2.471021 1.481853 2.524616 12 H 3.414648 3.898686 3.419637 2.164144 1.088274 13 H 2.160240 3.408297 3.880184 3.406695 2.154292 14 H 4.844376 4.596971 3.423749 2.172054 2.683286 15 H 4.891512 4.185616 2.813295 2.173541 3.345670 16 H 4.549924 3.334724 2.185212 2.834682 4.200659 17 O 4.501471 3.448657 2.393036 2.858258 4.102190 18 S 4.853882 4.192704 3.036723 2.667603 3.668673 19 O 4.792119 4.485132 3.645600 3.111252 3.604772 6 7 8 9 10 6 C 0.000000 7 H 4.845203 0.000000 8 H 2.160763 4.771197 0.000000 9 H 3.411851 2.493485 2.488043 0.000000 10 C 4.264844 1.106040 4.675997 2.777657 0.000000 11 C 3.778660 3.842798 5.347344 4.625401 2.748244 12 H 2.157752 5.545378 4.308736 4.987471 4.622048 13 H 1.089628 5.910673 2.483728 4.308407 5.349440 14 H 4.060629 4.938426 5.910512 5.547644 3.846346 15 H 4.554075 3.782631 5.970925 4.921269 2.703185 16 H 4.891338 1.804488 5.470959 3.583490 1.106001 17 O 4.762917 2.011330 5.395004 3.771801 1.448766 18 S 4.632929 3.589475 5.833629 4.839308 2.752111 19 O 4.401376 4.509847 5.667439 5.207418 3.783098 11 12 13 14 15 11 C 0.000000 12 H 2.762159 0.000000 13 H 4.657715 2.482394 0.000000 14 H 1.099380 2.463166 4.752339 0.000000 15 H 1.101578 3.608393 5.479842 1.766182 0.000000 16 H 2.774514 4.944618 5.972133 3.823720 2.287700 17 O 2.633699 4.795310 5.780130 3.623455 2.812190 18 S 1.881608 4.014444 5.507036 2.485529 2.455685 19 O 2.697579 3.804079 5.075033 2.928779 3.595735 16 17 18 19 16 H 0.000000 17 O 2.067316 0.000000 18 S 3.135283 1.672872 0.000000 19 O 4.391445 2.749611 1.453038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845047 0.8588038 0.7103237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1520089061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000343 -0.000172 0.000073 Rot= 1.000000 0.000030 0.000079 0.000027 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) = -0.680090921768E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.84D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321385 0.000473559 -0.002181940 2 6 0.000266108 -0.000272766 -0.000026059 3 6 0.002058756 -0.002054030 0.004033858 4 6 0.001899636 -0.002359602 0.004614826 5 6 -0.000191588 -0.000900690 0.000340582 6 6 -0.001769072 0.000511524 -0.002132568 7 1 -0.000116704 -0.000057493 0.000395859 8 1 -0.000211971 0.000116527 -0.000358472 9 1 -0.000026972 0.000014828 -0.000135972 10 6 0.000179262 0.000248067 0.003586606 11 6 0.001453431 -0.003076456 0.002918247 12 1 -0.000122677 -0.000045317 -0.000072605 13 1 -0.000294886 0.000126302 -0.000375254 14 1 0.000046957 -0.000388426 0.000497691 15 1 -0.000226784 -0.000585893 -0.000084980 16 1 -0.000219485 0.000198263 0.000287654 17 8 0.001532636 0.002192343 0.001638110 18 16 0.002247282 -0.000189684 -0.012222513 19 8 -0.005182542 0.006048942 -0.000723071 ------------------------------------------------------------------- Cartesian Forces: Max 0.012222513 RMS 0.002420448 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 = 0.000000397 at pt 33 Maximum DWI gradient std dev = 0.003715571 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.77618 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.832959 0.147408 0.708098 2 6 0 -1.939935 1.187527 0.446411 3 6 0 -0.771710 0.928574 -0.280276 4 6 0 -0.522593 -0.360783 -0.795153 5 6 0 -1.459780 -1.383431 -0.584456 6 6 0 -2.590152 -1.133707 0.194294 7 1 0 0.196174 2.828108 0.236962 8 1 0 -3.712577 0.326744 1.323500 9 1 0 -2.127693 2.183738 0.843561 10 6 0 0.366921 1.895785 -0.333629 11 6 0 0.834541 -0.634802 -1.325018 12 1 0 -1.277861 -2.380352 -0.981013 13 1 0 -3.283644 -1.944550 0.415457 14 1 0 0.970485 -1.668443 -1.676989 15 1 0 1.123715 0.023339 -2.160222 16 1 0 0.679901 2.150078 -1.363549 17 8 0 1.508386 1.307517 0.332931 18 16 0 1.973142 -0.290183 0.118010 19 8 0 1.704649 -1.308246 1.120803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395643 0.000000 3 C 2.415751 1.399958 0.000000 4 C 2.802823 2.438771 1.410532 0.000000 5 C 2.428948 2.811238 2.431324 1.403040 0.000000 6 C 1.401502 2.423731 2.790153 2.418929 1.395190 7 H 4.072317 2.701543 2.193755 3.427960 4.599345 8 H 1.088397 2.156963 3.403380 3.890679 3.411758 9 H 2.159257 1.088769 2.162670 3.425832 3.900005 10 C 3.792262 2.536075 1.494933 2.469077 3.762049 11 C 4.265674 3.762520 2.472988 1.482449 2.524438 12 H 3.414821 3.899441 3.419973 2.164170 1.088211 13 H 2.159872 3.408287 3.879265 3.405480 2.154335 14 H 4.842742 4.597384 3.424989 2.171840 2.679748 15 H 4.888551 4.187580 2.818915 2.172854 3.337138 16 H 4.543412 3.326560 2.184657 2.841389 4.203678 17 O 4.509310 3.452273 2.391329 2.860188 4.110086 18 S 4.861924 4.195670 3.029557 2.658486 3.670641 19 O 4.783215 4.468409 3.619218 3.086937 3.595438 6 7 8 9 10 6 C 0.000000 7 H 4.843697 0.000000 8 H 2.160524 4.766100 0.000000 9 H 3.411870 2.486671 2.488096 0.000000 10 C 4.266240 1.106324 4.674427 2.773408 0.000000 11 C 3.779648 3.852147 5.349346 4.628362 2.757788 12 H 2.158142 5.548360 4.308944 4.988207 4.627069 13 H 1.089638 5.909251 2.483406 4.308394 5.351255 14 H 4.057805 4.947902 5.908873 5.548981 3.856505 15 H 4.547011 3.804412 5.968090 4.925616 2.723093 16 H 4.889107 1.804259 5.462475 3.571422 1.106055 17 O 4.772505 2.010797 5.403850 3.774861 1.446825 18 S 4.641229 3.591031 5.844759 4.843920 2.749978 19 O 4.397067 4.490668 5.662210 5.192077 3.764400 11 12 13 14 15 11 C 0.000000 12 H 2.761798 0.000000 13 H 4.658770 2.482582 0.000000 14 H 1.100354 2.458914 4.748913 0.000000 15 H 1.101970 3.596642 5.470971 1.766103 0.000000 16 H 2.789436 4.950148 5.969969 3.842367 2.314017 17 O 2.641110 4.805205 5.791916 3.631178 2.830706 18 S 1.870162 4.018169 5.518986 2.475266 2.451564 19 O 2.681912 3.802947 5.077938 2.914854 3.588277 16 17 18 19 16 H 0.000000 17 O 2.067447 0.000000 18 S 3.134065 1.677747 0.000000 19 O 4.379739 2.738883 1.454007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7918621 0.8592138 0.7098286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2564241517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000435 -0.000219 0.000030 Rot= 1.000000 0.000010 0.000078 0.000036 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) = -0.690858983376E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 -0.001541907 0.000380343 -0.002085566 2 6 0.000129584 -0.000455025 0.000253756 3 6 0.001595962 -0.001733003 0.003426058 4 6 0.001236957 -0.001910751 0.003567718 5 6 -0.000292745 -0.000841650 0.000633919 6 6 -0.001883675 0.000352496 -0.001992813 7 1 -0.000057919 -0.000092517 0.000385668 8 1 -0.000231120 0.000104889 -0.000364286 9 1 -0.000014686 -0.000015745 -0.000058378 10 6 0.000273435 -0.000082154 0.003264351 11 6 0.000394332 -0.002614274 0.001282399 12 1 -0.000083096 -0.000055750 0.000002955 13 1 -0.000291998 0.000114784 -0.000365330 14 1 -0.000030408 -0.000310555 0.000343223 15 1 -0.000257525 -0.000492536 -0.000126646 16 1 -0.000172859 0.000156293 0.000272127 17 8 0.002155637 0.001328032 0.001077005 18 16 0.003414922 0.000427451 -0.009265871 19 8 -0.004342890 0.005739672 -0.000250289 ------------------------------------------------------------------- Cartesian Forces: Max 0.009265871 RMS 0.002004293 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 = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003852927 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26487 NET REACTION COORDINATE UP TO THIS POINT = 5.04105 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838434 0.148525 0.701204 2 6 0 -1.939650 1.185835 0.447631 3 6 0 -0.766894 0.923099 -0.269591 4 6 0 -0.519266 -0.366563 -0.784602 5 6 0 -1.460905 -1.386173 -0.582139 6 6 0 -2.596644 -1.132657 0.187872 7 1 0 0.194603 2.824179 0.252331 8 1 0 -3.722554 0.330816 1.309288 9 1 0 -2.128036 2.182765 0.842664 10 6 0 0.367963 1.895013 -0.323093 11 6 0 0.834933 -0.642705 -1.321901 12 1 0 -1.280666 -2.382907 -0.979835 13 1 0 -3.295654 -1.940761 0.401533 14 1 0 0.968683 -1.680065 -1.665692 15 1 0 1.114191 0.007124 -2.167008 16 1 0 0.673677 2.155919 -1.353624 17 8 0 1.514346 1.310124 0.334902 18 16 0 1.977715 -0.289447 0.107533 19 8 0 1.694758 -1.294309 1.120812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395752 0.000000 3 C 2.415303 1.399569 0.000000 4 C 2.802049 2.438407 1.410597 0.000000 5 C 2.428962 2.811557 2.431476 1.402597 0.000000 6 C 1.401213 2.423741 2.789873 2.418286 1.395382 7 H 4.069389 2.697656 2.193395 3.430113 4.600447 8 H 1.088423 2.156910 3.402879 3.889958 3.411834 9 H 2.159353 1.088765 2.162540 3.425669 3.900314 10 C 3.792148 2.534171 1.495118 2.472831 3.765375 11 C 4.267626 3.764720 2.474863 1.482835 2.524057 12 H 3.414774 3.899722 3.420246 2.164136 1.088175 13 H 2.159622 3.408295 3.879011 3.404900 2.154410 14 H 4.841496 4.597599 3.426046 2.171543 2.676445 15 H 4.885681 4.189467 2.824479 2.172296 3.329295 16 H 4.537276 3.318894 2.184083 2.847774 4.206905 17 O 4.519977 3.458069 2.391497 2.863590 4.118629 18 S 4.872326 4.199746 3.024131 2.652690 3.674584 19 O 4.775738 4.451203 3.593027 3.064836 3.587017 6 7 8 9 10 6 C 0.000000 7 H 4.842702 0.000000 8 H 2.160324 4.762156 0.000000 9 H 3.411798 2.480838 2.487958 0.000000 10 C 4.268110 1.106578 4.673726 2.769802 0.000000 11 C 3.780898 3.861026 5.351784 4.631178 2.766893 12 H 2.158347 5.550531 4.308967 4.988476 4.631402 13 H 1.089632 5.908367 2.483209 4.308293 5.353535 14 H 4.055480 4.956433 5.907780 5.550043 3.865828 15 H 4.540359 3.825525 5.965192 4.929866 2.742445 16 H 4.887325 1.804211 5.454260 3.560056 1.106132 17 O 4.784249 2.010200 5.416050 3.779719 1.445423 18 S 4.652120 3.590978 5.858499 4.848654 2.747473 19 O 4.394615 4.468407 5.658960 5.175052 3.743931 11 12 13 14 15 11 C 0.000000 12 H 2.760629 0.000000 13 H 4.660142 2.482710 0.000000 14 H 1.100998 2.454375 4.746152 0.000000 15 H 1.102029 3.585661 5.462453 1.766097 0.000000 16 H 2.803446 4.955816 5.968162 3.859947 2.339437 17 O 2.649555 4.814468 5.805928 3.638867 2.849121 18 S 1.863873 4.022684 5.533687 2.469066 2.450952 19 O 2.670343 3.801436 5.083255 2.905270 3.583371 16 17 18 19 16 H 0.000000 17 O 2.067176 0.000000 18 S 3.132939 1.680784 0.000000 19 O 4.366865 2.726402 1.454835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7995207 0.8587256 0.7090077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3213336896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000236 0.000029 Rot= 1.000000 -0.000014 0.000076 0.000040 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) = -0.700064809849E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 -0.001666004 0.000321293 -0.001995017 2 6 0.000046825 -0.000575133 0.000440390 3 6 0.001238405 -0.001509118 0.002956172 4 6 0.000761877 -0.001567155 0.002748189 5 6 -0.000393786 -0.000752490 0.000734755 6 6 -0.001917635 0.000254429 -0.001838545 7 1 -0.000017118 -0.000117694 0.000369636 8 1 -0.000233744 0.000098077 -0.000359255 9 1 0.000000296 -0.000037714 0.000004885 10 6 0.000341429 -0.000332038 0.002971537 11 6 -0.000060011 -0.002055919 0.000595733 12 1 -0.000059305 -0.000062038 0.000051808 13 1 -0.000273903 0.000100732 -0.000338074 14 1 -0.000050375 -0.000233524 0.000240641 15 1 -0.000246178 -0.000385073 -0.000116848 16 1 -0.000151603 0.000126428 0.000255034 17 8 0.002492406 0.000797135 0.000487419 18 16 0.003642164 0.000564494 -0.007328807 19 8 -0.003453741 0.005365306 0.000120345 ------------------------------------------------------------------- Cartesian Forces: Max 0.007328807 RMS 0.001720143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004221929 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 5.30630 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844988 0.149614 0.693690 2 6 0 -1.939572 1.183586 0.449593 3 6 0 -0.762583 0.917596 -0.258943 4 6 0 -0.516965 -0.372038 -0.775167 5 6 0 -1.462510 -1.388946 -0.579393 6 6 0 -2.604040 -1.131742 0.181077 7 1 0 0.194185 2.818911 0.269112 8 1 0 -3.734031 0.335171 1.293583 9 1 0 -2.127799 2.180799 0.844022 10 6 0 0.369266 1.893420 -0.312141 11 6 0 0.834247 -0.649680 -1.320036 12 1 0 -1.283072 -2.385870 -0.976935 13 1 0 -3.308511 -1.937094 0.386964 14 1 0 0.966306 -1.690064 -1.656674 15 1 0 1.104131 -0.006915 -2.173480 16 1 0 0.667148 2.161577 -1.343229 17 8 0 1.521832 1.311940 0.335515 18 16 0 1.982912 -0.288621 0.097874 19 8 0 1.685965 -1.279554 1.121792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395871 0.000000 3 C 2.415308 1.399313 0.000000 4 C 2.801669 2.437994 1.410664 0.000000 5 C 2.428817 2.811462 2.431609 1.402314 0.000000 6 C 1.400965 2.423709 2.790049 2.418147 1.395549 7 H 4.067184 2.694399 2.192999 3.431969 4.601159 8 H 1.088440 2.156898 3.402801 3.889651 3.411806 9 H 2.159322 1.088778 2.162412 3.425425 3.900230 10 C 3.792621 2.532753 1.495374 2.476307 3.768389 11 C 4.269746 3.766500 2.476316 1.483152 2.523917 12 H 3.414564 3.899614 3.420425 2.164058 1.088161 13 H 2.159464 3.408308 3.879202 3.404803 2.154538 14 H 4.840928 4.597647 3.426748 2.171253 2.674014 15 H 4.882694 4.190696 2.829274 2.171761 3.322464 16 H 4.531239 3.311445 2.183413 2.853773 4.210119 17 O 4.533035 3.465662 2.393207 2.868116 4.127728 18 S 4.884226 4.204401 3.019938 2.649254 3.679721 19 O 4.770254 4.434347 3.567812 3.045478 3.580348 6 7 8 9 10 6 C 0.000000 7 H 4.842053 0.000000 8 H 2.160181 4.759137 0.000000 9 H 3.411632 2.475746 2.487656 0.000000 10 C 4.270295 1.106816 4.673706 2.766700 0.000000 11 C 3.782531 3.868617 5.354446 4.633408 2.774782 12 H 2.158421 5.551997 4.308887 4.988377 4.635137 13 H 1.089615 5.907822 2.483186 4.308135 5.356084 14 H 4.054185 4.963435 5.907517 5.550725 3.873705 15 H 4.534281 3.844418 5.961992 4.933232 2.759689 16 H 4.885707 1.804280 5.445999 3.549107 1.106248 17 O 4.797734 2.009482 5.431028 3.785934 1.444295 18 S 4.664537 3.589655 5.873864 4.853114 2.744680 19 O 4.394421 4.444085 5.658021 5.157130 3.722583 11 12 13 14 15 11 C 0.000000 12 H 2.759549 0.000000 13 H 4.661945 2.482745 0.000000 14 H 1.101437 2.450692 4.744633 0.000000 15 H 1.101976 3.576295 5.454620 1.766091 0.000000 16 H 2.816314 4.961532 5.966451 3.875937 2.362759 17 O 2.657363 4.823257 5.821605 3.645471 2.865119 18 S 1.860179 4.027446 5.549793 2.464949 2.451665 19 O 2.661707 3.800496 5.090886 2.899362 3.580078 16 17 18 19 16 H 0.000000 17 O 2.066531 0.000000 18 S 3.132329 1.682517 0.000000 19 O 4.353814 2.713119 1.455519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8075798 0.8575425 0.7079234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3597366534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000494 -0.000227 0.000047 Rot= 1.000000 -0.000042 0.000074 0.000040 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) = -0.708116371083E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 -0.001690858 0.000283955 -0.001890916 2 6 -0.000015269 -0.000631663 0.000556484 3 6 0.000967039 -0.001332277 0.002599185 4 6 0.000450044 -0.001307943 0.002183101 5 6 -0.000468646 -0.000655925 0.000703937 6 6 -0.001871685 0.000202217 -0.001707453 7 1 0.000006810 -0.000131616 0.000349129 8 1 -0.000224816 0.000091285 -0.000346327 9 1 0.000009743 -0.000051393 0.000047700 10 6 0.000342532 -0.000455890 0.002691662 11 6 -0.000239077 -0.001562168 0.000348563 12 1 -0.000048299 -0.000060954 0.000071628 13 1 -0.000250524 0.000088238 -0.000309335 14 1 -0.000049670 -0.000171496 0.000167881 15 1 -0.000218967 -0.000285796 -0.000089111 16 1 -0.000145685 0.000108851 0.000238472 17 8 0.002619416 0.000508587 -0.000058635 18 16 0.003434345 0.000437307 -0.005967211 19 8 -0.002606432 0.004926680 0.000411244 ------------------------------------------------------------------- Cartesian Forces: Max 0.005967211 RMS 0.001497970 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004550700 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 5.57172 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852346 0.150690 0.685683 2 6 0 -1.939710 1.180932 0.452191 3 6 0 -0.758740 0.912088 -0.248247 4 6 0 -0.515449 -0.377236 -0.766505 5 6 0 -1.464579 -1.391657 -0.576601 6 6 0 -2.612092 -1.130879 0.173889 7 1 0 0.194558 2.812612 0.287066 8 1 0 -3.746560 0.339705 1.276764 9 1 0 -2.127175 2.178061 0.847264 10 6 0 0.370609 1.891304 -0.300929 11 6 0 0.832977 -0.655668 -1.318600 12 1 0 -1.285413 -2.388990 -0.973227 13 1 0 -3.321875 -1.933517 0.371863 14 1 0 0.963785 -1.698349 -1.649598 15 1 0 1.094065 -0.018492 -2.178878 16 1 0 0.659840 2.167391 -1.332549 17 8 0 1.530486 1.313300 0.334536 18 16 0 1.988305 -0.287982 0.088887 19 8 0 1.678643 -1.264369 1.123743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396001 0.000000 3 C 2.415603 1.399136 0.000000 4 C 2.801543 2.437546 1.410723 0.000000 5 C 2.428599 2.811116 2.431720 1.402127 0.000000 6 C 1.400741 2.423637 2.790488 2.418311 1.395717 7 H 4.065507 2.691607 2.192562 3.433549 4.601579 8 H 1.088449 2.156916 3.402991 3.889605 3.411746 9 H 2.159216 1.088803 2.162278 3.425121 3.899912 10 C 3.793492 2.531678 1.495684 2.479544 3.771173 11 C 4.271881 3.767837 2.477313 1.483437 2.524085 12 H 3.414270 3.899265 3.420541 2.163962 1.088158 13 H 2.159365 3.408316 3.879647 3.404984 2.154703 14 H 4.841006 4.597615 3.427136 2.171020 2.672515 15 H 4.879395 4.191055 2.833056 2.171182 3.316555 16 H 4.525018 3.303946 2.182629 2.859517 4.213245 17 O 4.547987 3.474713 2.396073 2.873336 4.137315 18 S 4.896989 4.209395 3.016634 2.647347 3.685564 19 O 4.766986 4.418479 3.544031 3.028875 3.575923 6 7 8 9 10 6 C 0.000000 7 H 4.841613 0.000000 8 H 2.160085 4.756804 0.000000 9 H 3.411402 2.471218 2.487254 0.000000 10 C 4.272651 1.107041 4.674147 2.763965 0.000000 11 C 3.784422 3.874882 5.357130 4.635028 2.781458 12 H 2.158424 5.552956 4.308768 4.988057 4.638460 13 H 1.089593 5.907473 2.483292 4.307945 5.358763 14 H 4.053890 4.969018 5.908012 5.551118 3.880254 15 H 4.528633 3.860718 5.958307 4.935460 2.774419 16 H 4.884002 1.804425 5.437399 3.538241 1.106399 17 O 4.812564 2.008705 5.448201 3.793308 1.443336 18 S 4.677751 3.587546 5.890137 4.857332 2.741931 19 O 4.396641 4.418632 5.659443 5.139165 3.701204 11 12 13 14 15 11 C 0.000000 12 H 2.758852 0.000000 13 H 4.664050 2.482721 0.000000 14 H 1.101750 2.448134 4.744312 0.000000 15 H 1.101925 3.568582 5.447397 1.766078 0.000000 16 H 2.828398 4.967266 5.964606 3.890610 2.383885 17 O 2.663872 4.831820 5.838546 3.650749 2.877739 18 S 1.857686 4.032314 5.566496 2.461931 2.452559 19 O 2.655318 3.801012 5.100811 2.896685 3.577883 16 17 18 19 16 H 0.000000 17 O 2.065591 0.000000 18 S 3.132755 1.683462 0.000000 19 O 4.341463 2.699847 1.456073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8159214 0.8558331 0.7066148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3774459227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000507 -0.000203 0.000064 Rot= 1.000000 -0.000071 0.000074 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) = -0.715230052575E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.76D-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 -0.001637606 0.000254662 -0.001766636 2 6 -0.000069810 -0.000639085 0.000620425 3 6 0.000760106 -0.001177299 0.002325230 4 6 0.000252753 -0.001102865 0.001805976 5 6 -0.000515677 -0.000556999 0.000601533 6 6 -0.001774835 0.000176915 -0.001604795 7 1 0.000020424 -0.000137677 0.000326752 8 1 -0.000208243 0.000083059 -0.000326960 9 1 0.000012304 -0.000058535 0.000072437 10 6 0.000297465 -0.000484373 0.002427955 11 6 -0.000308067 -0.001184720 0.000275499 12 1 -0.000044703 -0.000054245 0.000070495 13 1 -0.000226558 0.000078834 -0.000285319 14 1 -0.000045337 -0.000125979 0.000115803 15 1 -0.000189880 -0.000206265 -0.000060243 16 1 -0.000147677 0.000099645 0.000224144 17 8 0.002599638 0.000365225 -0.000539333 18 16 0.003073542 0.000223194 -0.004911868 19 8 -0.001847839 0.004446509 0.000628906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004911868 RMS 0.001311812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005014008 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 5.83720 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860247 0.151745 0.677332 2 6 0 -1.940092 1.178011 0.455325 3 6 0 -0.755317 0.906617 -0.237408 4 6 0 -0.514511 -0.382167 -0.758298 5 6 0 -1.467081 -1.394222 -0.574056 6 6 0 -2.620611 -1.129999 0.166246 7 1 0 0.195468 2.805536 0.306062 8 1 0 -3.759733 0.344281 1.259214 9 1 0 -2.126435 2.174768 0.851954 10 6 0 0.371809 1.888935 -0.289555 11 6 0 0.831347 -0.660836 -1.317185 12 1 0 -1.287940 -2.392019 -0.969523 13 1 0 -3.335581 -1.929954 0.356126 14 1 0 0.961180 -1.705170 -1.644080 15 1 0 1.084218 -0.027843 -2.182981 16 1 0 0.651422 2.173661 -1.321672 17 8 0 1.539997 1.314441 0.331815 18 16 0 1.993671 -0.287657 0.080535 19 8 0 1.673002 -1.249081 1.126612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.416053 1.399009 0.000000 4 C 2.801531 2.437072 1.410773 0.000000 5 C 2.428353 2.810649 2.431830 1.401995 0.000000 6 C 1.400537 2.423548 2.791069 2.418613 1.395884 7 H 4.064215 2.689188 2.192087 3.434878 4.601808 8 H 1.088453 2.156951 3.403324 3.889672 3.411674 9 H 2.159073 1.088835 2.162148 3.424782 3.899480 10 C 3.794586 2.530839 1.496021 2.482577 3.773801 11 C 4.273904 3.768823 2.477969 1.483693 2.524454 12 H 3.413945 3.898796 3.420625 2.163865 1.088157 13 H 2.159303 3.408325 3.880230 3.405293 2.154888 14 H 4.841529 4.597566 3.427320 2.170855 2.671721 15 H 4.875699 4.190607 2.835905 2.170530 3.311307 16 H 4.518405 3.296207 2.181729 2.865143 4.216251 17 O 4.564361 3.484951 2.399750 2.878859 4.147285 18 S 4.910169 4.214634 3.014019 2.646422 3.691853 19 O 4.765975 4.404072 3.521977 3.014903 3.573998 6 7 8 9 10 6 C 0.000000 7 H 4.841310 0.000000 8 H 2.160018 4.754986 0.000000 9 H 3.411142 2.467205 2.486806 0.000000 10 C 4.275078 1.107255 4.674856 2.761516 0.000000 11 C 3.786383 3.880078 5.359674 4.636194 2.787208 12 H 2.158397 5.553575 4.308638 4.987624 4.641518 13 H 1.089571 5.907257 2.483469 4.307740 5.361489 14 H 4.054298 4.973514 5.909009 5.551349 3.885832 15 H 4.523203 3.874693 5.954077 4.936661 2.786866 16 H 4.882035 1.804627 5.428249 3.527200 1.106579 17 O 4.828391 2.007931 5.467030 3.801767 1.442501 18 S 4.691320 3.585002 5.906800 4.861471 2.739517 19 O 4.401318 4.392759 5.663126 5.121905 3.680459 11 12 13 14 15 11 C 0.000000 12 H 2.758486 0.000000 13 H 4.666254 2.482677 0.000000 14 H 1.101976 2.446493 4.744841 0.000000 15 H 1.101919 3.562154 5.440562 1.766063 0.000000 16 H 2.840204 4.972983 5.962454 3.904513 2.403286 17 O 2.668914 4.840305 5.856445 3.654756 2.886807 18 S 1.855769 4.037317 5.583370 2.459609 2.453184 19 O 2.650766 3.803586 5.113037 2.896799 3.576520 16 17 18 19 16 H 0.000000 17 O 2.064423 0.000000 18 S 3.134629 1.683947 0.000000 19 O 4.330460 2.687199 1.456517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8243693 0.8537201 0.7051079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3766852747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000523 -0.000173 0.000074 Rot= 1.000000 -0.000100 0.000075 0.000036 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) = -0.721551027356E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.90D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001534884 0.000227205 -0.001624304 2 6 -0.000118204 -0.000616613 0.000648033 3 6 0.000599381 -0.001036019 0.002103382 4 6 0.000128379 -0.000932533 0.001544724 5 6 -0.000542209 -0.000457868 0.000468387 6 6 -0.001653727 0.000166201 -0.001522732 7 1 0.000028712 -0.000139438 0.000303882 8 1 -0.000187548 0.000073741 -0.000302447 9 1 0.000010132 -0.000061090 0.000084512 10 6 0.000232063 -0.000457691 0.002184864 11 6 -0.000331483 -0.000918831 0.000271985 12 1 -0.000044591 -0.000044706 0.000057563 13 1 -0.000203653 0.000072336 -0.000266274 14 1 -0.000041994 -0.000094382 0.000080974 15 1 -0.000163072 -0.000148636 -0.000035719 16 1 -0.000152263 0.000094747 0.000212957 17 8 0.002486694 0.000298525 -0.000944426 18 16 0.002686365 0.000022222 -0.004040620 19 8 -0.001198101 0.003952830 0.000775258 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040620 RMS 0.001152825 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005762134 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.10271 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868469 0.152762 0.668799 2 6 0 -1.940736 1.174928 0.458909 3 6 0 -0.752277 0.901233 -0.226395 4 6 0 -0.514001 -0.386822 -0.750346 5 6 0 -1.469993 -1.396563 -0.571965 6 6 0 -2.629462 -1.129054 0.158099 7 1 0 0.196767 2.797857 0.326010 8 1 0 -3.773194 0.348767 1.241325 9 1 0 -2.125796 2.171088 0.857725 10 6 0 0.372741 1.886507 -0.278092 11 6 0 0.829473 -0.665418 -1.315556 12 1 0 -1.290817 -2.394753 -0.966420 13 1 0 -3.349534 -1.926337 0.339630 14 1 0 0.958443 -1.710910 -1.639637 15 1 0 1.074715 -0.035462 -2.185809 16 1 0 0.641724 2.180587 -1.310627 17 8 0 1.550101 1.315508 0.327284 18 16 0 1.998902 -0.287659 0.072836 19 8 0 1.669131 -1.233973 1.130290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396269 0.000000 3 C 2.416578 1.398923 0.000000 4 C 2.801543 2.436582 1.410810 0.000000 5 C 2.428093 2.810136 2.431954 1.401897 0.000000 6 C 1.400354 2.423461 2.791725 2.418958 1.396039 7 H 4.063214 2.687096 2.191579 3.435973 4.601913 8 H 1.088454 2.156993 3.403727 3.889754 3.411588 9 H 2.158911 1.088869 2.162036 3.424423 3.899003 10 C 3.795776 2.530156 1.496363 2.485430 3.776318 11 C 4.275729 3.769570 2.478427 1.483914 2.524884 12 H 3.413613 3.898279 3.420699 2.163774 1.088155 13 H 2.159265 3.408340 3.880887 3.405643 2.155074 14 H 4.842251 4.597520 3.427405 2.170746 2.671336 15 H 4.871644 4.189572 2.838062 2.169798 3.306451 16 H 4.511281 3.288116 2.180721 2.870750 4.219120 17 O 4.581744 3.496146 2.403982 2.884395 4.157517 18 S 4.923458 4.220067 3.011974 2.646156 3.698468 19 O 4.767161 4.391435 3.501845 3.003419 3.574662 6 7 8 9 10 6 C 0.000000 7 H 4.841116 0.000000 8 H 2.159967 4.753571 0.000000 9 H 3.410879 2.463709 2.486347 0.000000 10 C 4.277511 1.107458 4.675687 2.759303 0.000000 11 C 3.788251 3.884499 5.361973 4.637082 2.792357 12 H 2.158357 5.553960 4.308507 4.987143 4.644395 13 H 1.089549 5.907152 2.483675 4.307534 5.364205 14 H 4.055055 4.977237 5.910211 5.551508 3.890792 15 H 4.517828 3.886865 5.949378 4.937127 2.797520 16 H 4.879707 1.804879 5.418443 3.515822 1.106781 17 O 4.844921 2.007205 5.487033 3.811247 1.441768 18 S 4.704994 3.582205 5.923470 4.865657 2.737617 19 O 4.408409 4.366964 5.668888 5.105899 3.660814 11 12 13 14 15 11 C 0.000000 12 H 2.758282 0.000000 13 H 4.668368 2.482639 0.000000 14 H 1.102140 2.445410 4.745795 0.000000 15 H 1.101966 3.556529 5.433896 1.766054 0.000000 16 H 2.852196 4.978647 5.959892 3.918202 2.421632 17 O 2.672508 4.848765 5.875044 3.657601 2.892533 18 S 1.854157 4.042542 5.600198 2.457795 2.453406 19 O 2.647724 3.808529 5.127525 2.899145 3.575789 16 17 18 19 16 H 0.000000 17 O 2.063071 0.000000 18 S 3.138175 1.684136 0.000000 19 O 4.321211 2.675601 1.456869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8327688 0.8512930 0.7034241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3586084819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000540 -0.000146 0.000082 Rot= 1.000000 -0.000127 0.000075 0.000034 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) = -0.727193314316E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001406891 0.000200748 -0.001470670 2 6 -0.000157463 -0.000579610 0.000651766 3 6 0.000472456 -0.000907778 0.001910270 4 6 0.000047900 -0.000788410 0.001349089 5 6 -0.000555842 -0.000362065 0.000328671 6 6 -0.001525770 0.000163530 -0.001451371 7 1 0.000034338 -0.000139344 0.000280971 8 1 -0.000165569 0.000064246 -0.000274431 9 1 0.000005972 -0.000060797 0.000088922 10 6 0.000164588 -0.000406071 0.001964491 11 6 -0.000332591 -0.000741885 0.000298294 12 1 -0.000045857 -0.000034380 0.000039651 13 1 -0.000182324 0.000068037 -0.000250471 14 1 -0.000039815 -0.000073516 0.000060450 15 1 -0.000139156 -0.000110203 -0.000016592 16 1 -0.000156109 0.000091346 0.000205032 17 8 0.002318310 0.000270196 -0.001267093 18 16 0.002326167 -0.000124270 -0.003304162 19 8 -0.000662345 0.003470225 0.000857180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470225 RMS 0.001017156 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006817576 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 6.36823 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876833 0.153727 0.660246 2 6 0 -1.941638 1.171749 0.462873 3 6 0 -0.749596 0.895974 -0.215238 4 6 0 -0.513825 -0.391191 -0.742559 5 6 0 -1.473306 -1.398614 -0.570473 6 6 0 -2.638550 -1.128004 0.149436 7 1 0 0.198371 2.789685 0.346811 8 1 0 -3.786643 0.353070 1.223480 9 1 0 -2.125365 2.167136 0.864319 10 6 0 0.373339 1.884140 -0.266592 11 6 0 0.827429 -0.669653 -1.313560 12 1 0 -1.294154 -2.397051 -0.964309 13 1 0 -3.363663 -1.922607 0.322323 14 1 0 0.955533 -1.715966 -1.635734 15 1 0 1.065653 -0.041927 -2.187485 16 1 0 0.630726 2.188271 -1.299404 17 8 0 1.560567 1.316589 0.320968 18 16 0 2.003954 -0.287935 0.065817 19 8 0 1.667030 -1.219269 1.134630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396393 0.000000 3 C 2.417135 1.398876 0.000000 4 C 2.801536 2.436083 1.410832 0.000000 5 C 2.427822 2.809610 2.432094 1.401827 0.000000 6 C 1.400193 2.423385 2.792423 2.419299 1.396171 7 H 4.062437 2.685298 2.191046 3.436848 4.601930 8 H 1.088451 2.157035 3.404161 3.889804 3.411480 9 H 2.158742 1.088902 2.161952 3.424055 3.898510 10 C 3.796969 2.529573 1.496693 2.488118 3.778745 11 C 4.277314 3.770174 2.478811 1.484097 2.525260 12 H 3.413285 3.897746 3.420769 2.163692 1.088153 13 H 2.159249 3.408364 3.881587 3.405992 2.155250 14 H 4.842964 4.597461 3.427462 2.170668 2.671095 15 H 4.867345 4.188223 2.839814 2.168996 3.301763 16 H 4.503617 3.279634 2.179618 2.876403 4.221852 17 O 4.599770 3.508071 2.408586 2.889759 4.167899 18 S 4.936648 4.225640 3.010426 2.646383 3.705376 19 O 4.770414 4.380721 3.483745 2.994275 3.577883 6 7 8 9 10 6 C 0.000000 7 H 4.841009 0.000000 8 H 2.159924 4.752471 0.000000 9 H 3.410625 2.460718 2.485895 0.000000 10 C 4.279903 1.107651 4.676531 2.757276 0.000000 11 C 3.789915 3.888389 5.363972 4.637836 2.797177 12 H 2.158311 5.554178 4.308374 4.986641 4.647142 13 H 1.089528 5.907147 2.483889 4.307335 5.366872 14 H 4.055856 4.980429 5.911366 5.551637 3.895415 15 H 4.512415 3.897802 5.944366 4.937212 2.806930 16 H 4.876986 1.805175 5.407962 3.504024 1.106998 17 O 4.861898 2.006554 5.507773 3.821617 1.441129 18 S 4.718639 3.579222 5.939873 4.869933 2.736295 19 O 4.417800 4.341582 5.676504 5.091470 3.642555 11 12 13 14 15 11 C 0.000000 12 H 2.758078 0.000000 13 H 4.670252 2.482616 0.000000 14 H 1.102260 2.444541 4.746803 0.000000 15 H 1.102060 3.551261 5.427239 1.766058 0.000000 16 H 2.864720 4.984238 5.956883 3.932134 2.439596 17 O 2.674759 4.857211 5.894102 3.659391 2.895313 18 S 1.852728 4.048092 5.616873 2.456366 2.453222 19 O 2.645873 3.815930 5.144161 2.903076 3.575505 16 17 18 19 16 H 0.000000 17 O 2.061562 0.000000 18 S 3.143434 1.684099 0.000000 19 O 4.313905 2.665326 1.457142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8410054 0.8486206 0.7015849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3242933173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000557 -0.000124 0.000089 Rot= 1.000000 -0.000151 0.000076 0.000032 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) = -0.732252288067E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001269915 0.000176644 -0.001313630 2 6 -0.000184714 -0.000537594 0.000640412 3 6 0.000371830 -0.000794241 0.001732576 4 6 -0.000006394 -0.000667475 0.001190170 5 6 -0.000561689 -0.000273662 0.000196086 6 6 -0.001400547 0.000165529 -0.001383215 7 1 0.000038470 -0.000138662 0.000258082 8 1 -0.000144224 0.000055413 -0.000244718 9 1 0.000001845 -0.000058966 0.000089088 10 6 0.000105197 -0.000348104 0.001766667 11 6 -0.000320837 -0.000629695 0.000335725 12 1 -0.000047528 -0.000024467 0.000020962 13 1 -0.000162763 0.000065306 -0.000236228 14 1 -0.000038053 -0.000060535 0.000050643 15 1 -0.000118038 -0.000086548 -0.000002571 16 1 -0.000157464 0.000087827 0.000199848 17 8 0.002118469 0.000260117 -0.001504234 18 16 0.002012641 -0.000208907 -0.002682427 19 8 -0.000236286 0.003018018 0.000886763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018018 RMS 0.000901897 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008161380 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 6.63377 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819586 0.158439 0.748342 2 6 0 -1.979599 1.183287 0.479507 3 6 0 -0.805610 1.012286 -0.374696 4 6 0 -0.531158 -0.325423 -0.904657 5 6 0 -1.469996 -1.393176 -0.561460 6 6 0 -2.556089 -1.162831 0.211167 7 1 0 -0.006255 2.972835 -0.009964 8 1 0 -3.702098 0.286171 1.371540 9 1 0 -2.153755 2.181286 0.882894 10 6 0 0.071301 2.040556 -0.555701 11 6 0 0.625416 -0.610023 -1.580553 12 1 0 -1.256626 -2.384822 -0.959595 13 1 0 -3.260218 -1.957613 0.457679 14 1 0 0.859840 -1.615594 -1.905601 15 1 0 1.205734 0.142157 -2.102031 16 1 0 0.848171 2.052596 -1.312488 17 8 0 1.742211 1.135862 0.436662 18 16 0 2.028193 -0.271779 0.276557 19 8 0 1.775279 -1.375825 1.140093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352097 0.000000 3 C 2.458936 1.461901 0.000000 4 C 2.864163 2.508007 1.464803 0.000000 5 C 2.438130 2.825149 2.502506 1.462634 0.000000 6 C 1.450428 2.430765 2.852814 2.458996 1.352630 7 H 4.051010 2.708533 2.148430 3.457528 4.637751 8 H 1.087896 2.137181 3.459223 3.950947 3.396906 9 H 2.133857 1.090437 2.183023 3.480194 3.915413 10 C 3.687835 2.452092 1.363479 2.466290 3.763794 11 C 4.228750 3.774376 2.476654 1.369488 2.458177 12 H 3.439196 3.914730 3.476473 2.184135 1.089679 13 H 2.180898 3.392007 3.941858 3.459446 2.135913 14 H 4.871220 4.645954 3.467441 2.145065 2.698948 15 H 4.932352 4.230205 2.790397 2.160817 3.448208 16 H 4.613816 3.458790 2.167185 2.779181 4.220342 17 O 4.675735 3.722359 2.676745 3.017067 4.208391 18 S 4.889645 4.268583 3.178583 2.819294 3.767908 19 O 4.860064 4.591790 3.828661 3.256378 3.664341 6 7 8 9 10 6 C 0.000000 7 H 4.863567 0.000000 8 H 2.181607 4.773465 0.000000 9 H 3.434561 2.456726 2.495516 0.000000 10 C 4.213426 1.083045 4.585921 2.653345 0.000000 11 C 3.692943 3.962655 5.314640 4.645834 2.895330 12 H 2.133670 5.582984 4.306823 5.004892 4.637941 13 H 1.090066 5.925899 2.462715 4.305293 5.302010 14 H 4.044041 5.039568 5.930231 5.592295 3.976363 15 H 4.604909 3.722687 6.014420 4.934976 2.698517 16 H 4.924376 1.809269 5.570387 3.721267 1.084619 17 O 4.879571 2.575088 5.588960 4.058397 2.143640 18 S 4.670534 3.840390 5.860591 4.886089 3.141492 19 O 4.434976 4.838113 5.728652 5.306270 4.177429 11 12 13 14 15 11 C 0.000000 12 H 2.660372 0.000000 13 H 4.590048 2.491095 0.000000 14 H 1.082490 2.442553 4.762031 0.000000 15 H 1.083736 3.708638 5.559305 1.802198 0.000000 16 H 2.685334 4.923960 6.007838 3.715849 2.097857 17 O 2.892145 4.830918 5.881694 3.719581 2.778528 18 S 2.351819 4.096713 5.553569 2.816505 2.550581 19 O 3.051320 3.823508 5.114723 3.189321 3.624916 16 17 18 19 16 H 0.000000 17 O 2.167772 0.000000 18 S 3.052906 1.445293 0.000000 19 O 4.316104 2.608540 1.424281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6482842 0.8076228 0.6869912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7046333379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002740 0.002760 -0.002567 Rot= 1.000000 0.000208 -0.000037 -0.000169 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) = -0.553701293990E-02 A.U. after 19 cycles NFock= 18 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.11D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.32D-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 -0.000114928 -0.000211932 0.000084764 2 6 -0.000049484 0.000149125 -0.000085573 3 6 -0.000470771 -0.000029254 -0.000134602 4 6 -0.000393879 0.000160347 -0.000035577 5 6 0.000123711 -0.000025403 -0.000059773 6 6 -0.000110934 0.000009782 0.000158409 7 1 -0.000221951 0.000066592 -0.000192368 8 1 0.000004132 -0.000018914 0.000018688 9 1 -0.000011569 -0.000001535 0.000016155 10 6 -0.000861605 0.000913525 -0.001044669 11 6 -0.000604873 0.000071245 -0.001268742 12 1 0.000004740 -0.000008551 0.000011066 13 1 -0.000000188 -0.000002754 0.000010231 14 1 -0.000051367 0.000019806 -0.000133526 15 1 -0.000076631 -0.000076640 -0.000003364 16 1 -0.000182596 -0.000000089 0.000151577 17 8 0.001666081 -0.000076228 0.000857313 18 16 0.001139214 -0.000574167 0.001528935 19 8 0.000212896 -0.000364954 0.000121055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666081 RMS 0.000479069 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 = 0.000001768 at pt 24 Maximum DWI gradient std dev = 0.213782278 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.26565 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820103 0.158189 0.749466 2 6 0 -1.982583 1.183640 0.479707 3 6 0 -0.808220 1.015750 -0.377197 4 6 0 -0.532129 -0.325118 -0.907755 5 6 0 -1.470606 -1.393908 -0.560695 6 6 0 -2.555849 -1.164011 0.211773 7 1 0 -0.031127 2.986681 -0.032884 8 1 0 -3.701902 0.284002 1.374167 9 1 0 -2.156803 2.181379 0.883816 10 6 0 0.055459 2.048988 -0.567410 11 6 0 0.614123 -0.608877 -1.594544 12 1 0 -1.256300 -2.385633 -0.958296 13 1 0 -3.259752 -1.958591 0.459355 14 1 0 0.850417 -1.613427 -1.920655 15 1 0 1.205026 0.144402 -2.101603 16 1 0 0.848225 2.053356 -1.306810 17 8 0 1.758282 1.132021 0.444163 18 16 0 2.033296 -0.272982 0.283760 19 8 0 1.777287 -1.379189 1.141250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351207 0.000000 3 C 2.460173 1.463420 0.000000 4 C 2.866146 2.511019 1.468211 0.000000 5 C 2.438579 2.826360 2.505769 1.464071 0.000000 6 C 1.451605 2.431437 2.855249 2.460189 1.351781 7 H 4.048559 2.705899 2.146391 3.461851 4.641147 8 H 1.087957 2.136695 3.460653 3.952930 3.396727 9 H 2.133382 1.090478 2.183465 3.483076 3.916652 10 C 3.684853 2.449264 1.360038 2.469306 3.765960 11 C 4.228083 3.776045 2.478791 1.366050 2.455853 12 H 3.439907 3.915999 3.479635 2.184652 1.089739 13 H 2.181333 3.391930 3.944177 3.460803 2.135512 14 H 4.872462 4.648786 3.470722 2.144095 2.699042 15 H 4.932590 4.231314 2.790337 2.159497 3.449609 16 H 4.612652 3.458543 2.164398 2.778805 4.221054 17 O 4.690754 3.741390 2.697236 3.032642 4.220874 18 S 4.894719 4.276380 3.189343 2.829104 3.774507 19 O 4.863437 4.598081 3.837481 3.262344 3.666830 6 7 8 9 10 6 C 0.000000 7 H 4.864393 0.000000 8 H 2.182050 4.770624 0.000000 9 H 3.435479 2.450989 2.495559 0.000000 10 C 4.213006 1.082812 4.582865 2.649091 0.000000 11 C 3.690485 3.972803 5.313996 4.648207 2.903680 12 H 2.133131 5.587414 4.306775 5.006185 4.641053 13 H 1.090016 5.926385 2.462033 4.305348 5.301468 14 H 4.043745 5.049930 5.931248 5.595443 3.984535 15 H 4.605196 3.726422 6.014848 4.935979 2.702351 16 H 4.923948 1.807551 5.569731 3.720944 1.084071 17 O 4.892596 2.620939 5.603360 4.077050 2.182594 18 S 4.675400 3.871370 5.864444 4.892942 3.166682 19 O 4.436924 4.869268 5.730791 5.312342 4.199596 11 12 13 14 15 11 C 0.000000 12 H 2.657096 0.000000 13 H 4.587716 2.491168 0.000000 14 H 1.082268 2.441453 4.762045 0.000000 15 H 1.083376 3.710304 5.560155 1.802347 0.000000 16 H 2.687951 4.924948 6.007540 3.717810 2.098358 17 O 2.914816 4.840299 5.893452 3.735514 2.786110 18 S 2.378004 4.102126 5.557739 2.838211 2.559335 19 O 3.070977 3.824092 5.115902 3.207681 3.628348 16 17 18 19 16 H 0.000000 17 O 2.177836 0.000000 18 S 3.057149 1.440624 0.000000 19 O 4.317235 2.606236 1.422857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6391979 0.8039863 0.6846784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3125597603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000388 0.000171 -0.000271 Rot= 1.000000 0.000033 -0.000032 -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) = -0.585516661158E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086575 -0.000129503 0.000136546 2 6 -0.000305506 0.000086327 -0.000045452 3 6 -0.000533199 0.000215013 -0.000315792 4 6 -0.000345170 0.000139346 -0.000270227 5 6 -0.000002320 -0.000063358 0.000036991 6 6 -0.000014526 -0.000093748 0.000137259 7 1 -0.000289380 0.000116481 -0.000299969 8 1 0.000005397 -0.000024761 0.000028623 9 1 -0.000035452 0.000000058 0.000008451 10 6 -0.001668889 0.001154247 -0.001458137 11 6 -0.001202847 0.000184927 -0.001785922 12 1 0.000003562 -0.000009162 0.000014869 13 1 0.000008141 -0.000010777 0.000022122 14 1 -0.000126852 0.000025204 -0.000192262 15 1 -0.000062445 -0.000020596 -0.000006007 16 1 -0.000114194 0.000059404 0.000100135 17 8 0.002658179 -0.000389769 0.001240062 18 16 0.001775693 -0.000643271 0.002449105 19 8 0.000336384 -0.000596063 0.000199602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002658179 RMS 0.000735558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001786 at pt 14 Maximum DWI gradient std dev = 0.039317835 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53127 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820660 0.157762 0.750655 2 6 0 -1.985826 1.184004 0.479554 3 6 0 -0.811276 1.019071 -0.379960 4 6 0 -0.533555 -0.324534 -0.910876 5 6 0 -1.471251 -1.394516 -0.560019 6 6 0 -2.555543 -1.165240 0.212627 7 1 0 -0.056393 3.000371 -0.056382 8 1 0 -3.701591 0.281694 1.377060 9 1 0 -2.160413 2.181521 0.884150 10 6 0 0.040156 2.057111 -0.578908 11 6 0 0.602951 -0.607210 -1.608364 12 1 0 -1.255903 -2.386318 -0.957008 13 1 0 -3.258845 -1.959852 0.461615 14 1 0 0.839753 -1.610659 -1.936836 15 1 0 1.203397 0.147081 -2.101909 16 1 0 0.847096 2.055585 -1.302289 17 8 0 1.774489 1.128635 0.451313 18 16 0 2.038622 -0.274412 0.291193 19 8 0 1.779329 -1.382882 1.142536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350414 0.000000 3 C 2.461254 1.464765 0.000000 4 C 2.867777 2.513577 1.471147 0.000000 5 C 2.438922 2.827413 2.508663 1.465345 0.000000 6 C 1.452617 2.432031 2.857419 2.461195 1.351014 7 H 4.046345 2.703540 2.144785 3.465954 4.644406 8 H 1.088017 2.136242 3.461902 3.954569 3.396524 9 H 2.132921 1.090513 2.183903 3.485555 3.917730 10 C 3.682328 2.446888 1.357219 2.472161 3.768082 11 C 4.227442 3.777514 2.480685 1.363100 2.453812 12 H 3.440483 3.917103 3.482434 2.185147 1.089791 13 H 2.181705 3.391862 3.946242 3.461965 2.135142 14 H 4.873248 4.651127 3.473505 2.143056 2.698719 15 H 4.932572 4.232056 2.790050 2.158236 3.450751 16 H 4.611806 3.458333 2.162233 2.779275 4.222428 17 O 4.706124 3.760829 2.718309 3.048660 4.233665 18 S 4.900051 4.284698 3.200853 2.839644 3.781323 19 O 4.866935 4.604872 3.846896 3.268951 3.669483 6 7 8 9 10 6 C 0.000000 7 H 4.865227 0.000000 8 H 2.182418 4.767958 0.000000 9 H 3.436260 2.445815 2.495503 0.000000 10 C 4.212805 1.082633 4.580239 2.645471 0.000000 11 C 3.688291 3.982213 5.313378 4.650357 2.911206 12 H 2.132637 5.591634 4.306687 5.007310 4.644006 13 H 1.089971 5.926873 2.461420 4.305352 5.301140 14 H 4.043096 5.059722 5.931839 5.598177 3.991975 15 H 4.605311 3.729948 6.015002 4.936669 2.705711 16 H 4.924088 1.805879 5.569215 3.720414 1.083713 17 O 4.905916 2.667073 5.617986 4.096263 2.220661 18 S 4.680395 3.903088 5.868424 4.900520 3.191699 19 O 4.438831 4.901039 5.732913 5.319145 4.221569 11 12 13 14 15 11 C 0.000000 12 H 2.654210 0.000000 13 H 4.585621 2.491213 0.000000 14 H 1.082072 2.439976 4.761618 0.000000 15 H 1.083086 3.711747 5.560793 1.802536 0.000000 16 H 2.691424 4.926695 6.007815 3.720760 2.099697 17 O 2.937333 4.849901 5.905363 3.752428 2.794376 18 S 2.404209 4.107559 5.561736 2.861285 2.569473 19 O 3.090790 3.824605 5.116615 3.227571 3.633030 16 17 18 19 16 H 0.000000 17 O 2.189615 0.000000 18 S 3.063952 1.436644 0.000000 19 O 4.320797 2.604905 1.421522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6300840 0.8002574 0.6822831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9125903638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000426 0.000194 -0.000308 Rot= 1.000000 0.000033 -0.000039 -0.000057 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) = -0.628164766391E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 -0.000112080 -0.000147864 0.000175883 2 6 -0.000442125 0.000089902 -0.000091303 3 6 -0.000631163 0.000320732 -0.000414346 4 6 -0.000399739 0.000181681 -0.000371487 5 6 -0.000034522 -0.000058040 0.000052613 6 6 0.000004412 -0.000139701 0.000184658 7 1 -0.000333290 0.000126469 -0.000347407 8 1 0.000006719 -0.000030905 0.000037299 9 1 -0.000048793 0.000000906 0.000002575 10 6 -0.002033411 0.001286739 -0.001708099 11 6 -0.001495388 0.000303367 -0.002087804 12 1 0.000005927 -0.000007971 0.000017445 13 1 0.000014068 -0.000016577 0.000031938 14 1 -0.000153334 0.000040168 -0.000230032 15 1 -0.000071047 -0.000003324 -0.000019268 16 1 -0.000110391 0.000064816 0.000081511 17 8 0.003225383 -0.000470981 0.001412525 18 16 0.002191894 -0.000765216 0.003008515 19 8 0.000416878 -0.000774202 0.000264784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225383 RMS 0.000888549 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 = 0.000001220 at pt 14 Maximum DWI gradient std dev = 0.022499597 at pt 25 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.79692 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821350 0.157147 0.751902 2 6 0 -1.989380 1.184404 0.479026 3 6 0 -0.814820 1.022259 -0.382921 4 6 0 -0.535426 -0.323639 -0.914015 5 6 0 -1.471901 -1.394945 -0.559421 6 6 0 -2.555218 -1.166503 0.213740 7 1 0 -0.081555 3.013513 -0.080028 8 1 0 -3.701252 0.279239 1.380204 9 1 0 -2.164560 2.181714 0.883950 10 6 0 0.025377 2.064840 -0.590265 11 6 0 0.591928 -0.604971 -1.622008 12 1 0 -1.255371 -2.386820 -0.955704 13 1 0 -3.257565 -1.961388 0.464357 14 1 0 0.828521 -1.607209 -1.953712 15 1 0 1.200722 0.150175 -2.103222 16 1 0 0.844751 2.058374 -1.299029 17 8 0 1.790874 1.125662 0.458157 18 16 0 2.044160 -0.276052 0.298819 19 8 0 1.781455 -1.386886 1.143948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349774 0.000000 3 C 2.462195 1.465891 0.000000 4 C 2.869126 2.515698 1.473623 0.000000 5 C 2.439174 2.828285 2.511132 1.466430 0.000000 6 C 1.453442 2.432552 2.859313 2.462075 1.350385 7 H 4.044429 2.701477 2.143481 3.469599 4.647298 8 H 1.088071 2.135872 3.462973 3.955927 3.396328 9 H 2.132529 1.090541 2.184284 3.487628 3.918620 10 C 3.680293 2.444953 1.354953 2.474701 3.770000 11 C 4.226906 3.778804 2.482369 1.360636 2.452048 12 H 3.440927 3.918017 3.484823 2.185583 1.089836 13 H 2.182008 3.391830 3.948042 3.462971 2.134848 14 H 4.873895 4.653158 3.475925 2.142165 2.698341 15 H 4.932427 4.232539 2.789691 2.157063 3.451613 16 H 4.610995 3.457977 2.160315 2.779768 4.223660 17 O 4.721961 3.780768 2.740027 3.065127 4.246719 18 S 4.905724 4.293583 3.213121 2.850876 3.788296 19 O 4.870682 4.612250 3.856936 3.276224 3.672309 6 7 8 9 10 6 C 0.000000 7 H 4.865988 0.000000 8 H 2.182706 4.765578 0.000000 9 H 3.436910 2.441321 2.495416 0.000000 10 C 4.212775 1.082477 4.578087 2.642497 0.000000 11 C 3.686437 3.990578 5.312862 4.652275 2.917767 12 H 2.132223 5.595378 4.306585 5.008239 4.646627 13 H 1.089927 5.927312 2.460904 4.305347 5.300985 14 H 4.042494 5.068531 5.932329 5.600607 3.998496 15 H 4.605327 3.733129 6.015003 4.937152 2.708582 16 H 4.924235 1.804522 5.568640 3.719753 1.083403 17 O 4.919581 2.712862 5.632944 4.116067 2.257925 18 S 4.685554 3.934899 5.872607 4.908800 3.216478 19 O 4.440786 4.932791 5.735143 5.326681 4.243314 11 12 13 14 15 11 C 0.000000 12 H 2.651690 0.000000 13 H 4.583817 2.491254 0.000000 14 H 1.081889 2.438528 4.761155 0.000000 15 H 1.082794 3.712888 5.561248 1.802578 0.000000 16 H 2.694744 4.928300 6.008079 3.723624 2.101110 17 O 2.959670 4.859644 5.917487 3.769856 2.803661 18 S 2.430379 4.112916 5.565613 2.885074 2.581251 19 O 3.110767 3.825012 5.116993 3.248403 3.639220 16 17 18 19 16 H 0.000000 17 O 2.202909 0.000000 18 S 3.072662 1.433298 0.000000 19 O 4.326126 2.604475 1.420285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6210345 0.7964203 0.6798053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5065583608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000454 0.000205 -0.000340 Rot= 1.000000 0.000034 -0.000045 -0.000060 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) = -0.676290298895E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.65D-08 Max=9.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-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 -0.000135553 -0.000165320 0.000198780 2 6 -0.000545719 0.000091414 -0.000147218 3 6 -0.000710704 0.000374993 -0.000481691 4 6 -0.000451078 0.000225113 -0.000432794 5 6 -0.000055341 -0.000038600 0.000056033 6 6 0.000022552 -0.000169367 0.000229793 7 1 -0.000345324 0.000122692 -0.000362941 8 1 0.000007216 -0.000034653 0.000042694 9 1 -0.000059952 0.000001988 -0.000005627 10 6 -0.002164080 0.001291058 -0.001795723 11 6 -0.001623771 0.000415183 -0.002183450 12 1 0.000008131 -0.000005537 0.000018372 13 1 0.000020396 -0.000021543 0.000040648 14 1 -0.000167168 0.000053615 -0.000247715 15 1 -0.000078644 0.000013771 -0.000033808 16 1 -0.000110158 0.000068368 0.000058305 17 8 0.003501933 -0.000482492 0.001440459 18 16 0.002422733 -0.000854762 0.003294545 19 8 0.000464531 -0.000885919 0.000311341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501933 RMS 0.000959640 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 = 0.000000836 at pt 33 Maximum DWI gradient std dev = 0.015830608 at pt 25 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.06259 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822179 0.156369 0.753198 2 6 0 -1.993289 1.184847 0.478120 3 6 0 -0.818852 1.025363 -0.386097 4 6 0 -0.537720 -0.322442 -0.917219 5 6 0 -1.472560 -1.395202 -0.558895 6 6 0 -2.554838 -1.167818 0.215125 7 1 0 -0.106249 3.025936 -0.103455 8 1 0 -3.700930 0.276644 1.383544 9 1 0 -2.169316 2.181990 0.883144 10 6 0 0.011070 2.072158 -0.601449 11 6 0 0.581060 -0.602152 -1.635399 12 1 0 -1.254711 -2.387137 -0.954412 13 1 0 -3.255874 -1.963208 0.467619 14 1 0 0.816949 -1.603075 -1.970988 15 1 0 1.197113 0.153777 -2.105387 16 1 0 0.841310 2.061561 -1.296987 17 8 0 1.807460 1.122982 0.464684 18 16 0 2.049891 -0.277884 0.306600 19 8 0 1.783671 -1.391138 1.145490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349256 0.000000 3 C 2.463019 1.466836 0.000000 4 C 2.870245 2.517454 1.475705 0.000000 5 C 2.439351 2.828995 2.513231 1.467357 0.000000 6 C 1.454121 2.433009 2.860971 2.462850 1.349865 7 H 4.042838 2.699770 2.142424 3.472753 4.649805 8 H 1.088120 2.135570 3.463897 3.957059 3.396141 9 H 2.132195 1.090562 2.184608 3.489355 3.919344 10 C 3.678670 2.443409 1.353117 2.476891 3.771678 11 C 4.226439 3.779895 2.483811 1.358561 2.450540 12 H 3.441267 3.918765 3.486849 2.185961 1.089875 13 H 2.182259 3.391825 3.949616 3.463849 2.134612 14 H 4.874432 4.654899 3.477990 2.141396 2.697975 15 H 4.932163 4.232763 2.789218 2.155962 3.452264 16 H 4.610224 3.457541 2.158603 2.780183 4.224688 17 O 4.738263 3.801277 2.762404 3.082009 4.259988 18 S 4.911730 4.303058 3.226138 2.862770 3.795411 19 O 4.874682 4.620228 3.867604 3.284164 3.675321 6 7 8 9 10 6 C 0.000000 7 H 4.866687 0.000000 8 H 2.182934 4.763559 0.000000 9 H 3.437454 2.437594 2.495313 0.000000 10 C 4.212851 1.082337 4.576353 2.640106 0.000000 11 C 3.684871 3.997783 5.312414 4.653931 2.923333 12 H 2.131874 5.598611 4.306479 5.008996 4.648881 13 H 1.089886 5.927716 2.460474 4.305339 5.300944 14 H 4.041965 5.076191 5.932745 5.602729 4.004050 15 H 4.605271 3.735744 6.014862 4.937390 2.710852 16 H 4.924347 1.803443 5.568044 3.719052 1.083137 17 O 4.933527 2.757952 5.648270 4.136587 2.294471 18 S 4.690829 3.966397 5.877010 4.917834 3.240994 19 O 4.442759 4.964091 5.737509 5.334995 4.264778 11 12 13 14 15 11 C 0.000000 12 H 2.649523 0.000000 13 H 4.582273 2.491293 0.000000 14 H 1.081717 2.437202 4.760713 0.000000 15 H 1.082514 3.713816 5.561571 1.802531 0.000000 16 H 2.697706 4.929663 6.008287 3.726182 2.102320 17 O 2.981693 4.869463 5.929750 3.787480 2.813743 18 S 2.456415 4.118191 5.569325 2.909242 2.594464 19 O 3.130833 3.825358 5.117009 3.269848 3.646781 16 17 18 19 16 H 0.000000 17 O 2.217625 0.000000 18 S 3.083044 1.430450 0.000000 19 O 4.332998 2.604777 1.419135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121182 0.7924854 0.6772515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0969688246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000475 0.000213 -0.000363 Rot= 1.000000 0.000034 -0.000050 -0.000063 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) = -0.726290607520E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.79D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.61D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-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 -0.000156047 -0.000178606 0.000208437 2 6 -0.000622778 0.000093039 -0.000203380 3 6 -0.000771126 0.000396931 -0.000524000 4 6 -0.000495235 0.000263316 -0.000467649 5 6 -0.000067486 -0.000014334 0.000051703 6 6 0.000041150 -0.000187620 0.000270199 7 1 -0.000335423 0.000111379 -0.000355144 8 1 0.000006850 -0.000036546 0.000045123 9 1 -0.000069229 0.000003327 -0.000014753 10 6 -0.002151142 0.001223114 -0.001776252 11 6 -0.001640386 0.000510662 -0.002145767 12 1 0.000009937 -0.000002679 0.000018021 13 1 0.000026656 -0.000025439 0.000048091 14 1 -0.000170092 0.000064510 -0.000249605 15 1 -0.000084788 0.000028103 -0.000045672 16 1 -0.000110637 0.000069157 0.000034476 17 8 0.003583740 -0.000466348 0.001381805 18 16 0.002518052 -0.000913034 0.003380612 19 8 0.000487985 -0.000938932 0.000343754 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583740 RMS 0.000975555 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= -0.0002745920 Current lowest Hessian eigenvalue = 0.0000127493 Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 67 Maximum DWI gradient std dev = 0.012423514 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.32826 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823157 0.155450 0.754531 2 6 0 -1.997593 1.185345 0.476835 3 6 0 -0.823375 1.028423 -0.389496 4 6 0 -0.540424 -0.320950 -0.920530 5 6 0 -1.473230 -1.395300 -0.558440 6 6 0 -2.554371 -1.169195 0.216790 7 1 0 -0.130192 3.037540 -0.126331 8 1 0 -3.700667 0.273915 1.387021 9 1 0 -2.174750 2.182381 0.881671 10 6 0 -0.002814 2.079072 -0.612425 11 6 0 0.570360 -0.598757 -1.648473 12 1 0 -1.253930 -2.387271 -0.953155 13 1 0 -3.253733 -1.965317 0.471442 14 1 0 0.805260 -1.598281 -1.988379 15 1 0 1.192670 0.157939 -2.108267 16 1 0 0.836875 2.065023 -1.296104 17 8 0 1.824270 1.120496 0.470893 18 16 0 2.055801 -0.279898 0.314491 19 8 0 1.785978 -1.395575 1.147175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348835 0.000000 3 C 2.463739 1.467631 0.000000 4 C 2.871177 2.518907 1.477452 0.000000 5 C 2.439471 2.829571 2.515012 1.468149 0.000000 6 C 1.454681 2.433410 2.862421 2.463534 1.349433 7 H 4.041587 2.698448 2.141568 3.475414 4.651939 8 H 1.088164 2.135323 3.464694 3.958003 3.395964 9 H 2.131911 1.090577 2.184880 3.490790 3.919930 10 C 3.677394 2.442208 1.351622 2.478722 3.773102 11 C 4.226017 3.780785 2.485002 1.356805 2.449268 12 H 3.441525 3.919373 3.488560 2.186284 1.089908 13 H 2.182472 3.391841 3.950991 3.464617 2.134424 14 H 4.874889 4.656376 3.479720 2.140734 2.697674 15 H 4.931784 4.232741 2.788612 2.154918 3.452758 16 H 4.609491 3.457073 2.157060 2.780445 4.225466 17 O 4.755034 3.822418 2.785457 3.099291 4.273436 18 S 4.918068 4.313154 3.239901 2.875300 3.802655 19 O 4.878932 4.628813 3.878898 3.292776 3.678526 6 7 8 9 10 6 C 0.000000 7 H 4.867340 0.000000 8 H 2.183118 4.761948 0.000000 9 H 3.437913 2.434663 2.495204 0.000000 10 C 4.212990 1.082208 4.574985 2.638238 0.000000 11 C 3.683552 4.003791 5.312010 4.655318 2.927916 12 H 2.131578 5.601339 4.306374 5.009612 4.650764 13 H 1.089846 5.928104 2.460121 4.305332 5.300973 14 H 4.041535 5.082630 5.933112 5.604556 4.008636 15 H 4.605159 3.737665 6.014585 4.937369 2.712467 16 H 4.924384 1.802603 5.567451 3.718381 1.082909 17 O 4.947702 2.802081 5.664002 4.157944 2.330383 18 S 4.696177 3.997285 5.881662 4.927684 3.265243 19 O 4.444715 4.994601 5.740034 5.344121 4.285924 11 12 13 14 15 11 C 0.000000 12 H 2.647695 0.000000 13 H 4.580962 2.491331 0.000000 14 H 1.081556 2.436074 4.760342 0.000000 15 H 1.082251 3.714597 5.561799 1.802434 0.000000 16 H 2.700169 4.930720 6.008404 3.728275 2.103133 17 O 3.003304 4.879309 5.942083 3.805016 2.824447 18 S 2.482224 4.123381 5.572828 2.933462 2.608918 19 O 3.150920 3.825688 5.116630 3.291595 3.655588 16 17 18 19 16 H 0.000000 17 O 2.233687 0.000000 18 S 3.094907 1.427996 0.000000 19 O 4.341215 2.605655 1.418063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6033856 0.7884615 0.6746255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6856297841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000219 -0.000379 Rot= 1.000000 0.000033 -0.000054 -0.000066 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) = -0.775823911226E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.33D-08 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.81D-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 -0.000172881 -0.000185898 0.000207500 2 6 -0.000678434 0.000094862 -0.000253721 3 6 -0.000812129 0.000399785 -0.000546903 4 6 -0.000528620 0.000293185 -0.000485049 5 6 -0.000073627 0.000009269 0.000043496 6 6 0.000060477 -0.000197812 0.000303583 7 1 -0.000312063 0.000097275 -0.000331594 8 1 0.000005744 -0.000037029 0.000045072 9 1 -0.000076743 0.000004754 -0.000023791 10 6 -0.002055175 0.001118699 -0.001688354 11 6 -0.001585846 0.000583595 -0.002025240 12 1 0.000011280 0.000000121 0.000016835 13 1 0.000032505 -0.000028191 0.000054155 14 1 -0.000164638 0.000072212 -0.000239872 15 1 -0.000088489 0.000039690 -0.000054015 16 1 -0.000110016 0.000067517 0.000012819 17 8 0.003537379 -0.000443704 0.001275994 18 16 0.002517936 -0.000944511 0.003322668 19 8 0.000493341 -0.000943819 0.000366418 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537379 RMS 0.000955273 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 = 0.000000366 at pt 33 Maximum DWI gradient std dev = 0.010534150 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.59394 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824296 0.154407 0.755884 2 6 0 -2.002327 1.185909 0.475165 3 6 0 -0.828392 1.031472 -0.393126 4 6 0 -0.543529 -0.319175 -0.923979 5 6 0 -1.473910 -1.395249 -0.558053 6 6 0 -2.553790 -1.170644 0.218743 7 1 0 -0.153195 3.048293 -0.148373 8 1 0 -3.700508 0.271059 1.390572 9 1 0 -2.180926 2.182910 0.879480 10 6 0 -0.016320 2.085607 -0.623145 11 6 0 0.559846 -0.594811 -1.661171 12 1 0 -1.253033 -2.387228 -0.951947 13 1 0 -3.251106 -1.967715 0.475861 14 1 0 0.793655 -1.592871 -2.005619 15 1 0 1.187487 0.162685 -2.111738 16 1 0 0.831542 2.068676 -1.296288 17 8 0 1.841319 1.118116 0.476790 18 16 0 2.061880 -0.282094 0.322437 19 8 0 1.788373 -1.400132 1.149024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348493 0.000000 3 C 2.464366 1.468299 0.000000 4 C 2.871953 2.520114 1.478918 0.000000 5 C 2.439550 2.830042 2.516519 1.468825 0.000000 6 C 1.455147 2.433764 2.863686 2.464136 1.349074 7 H 4.040673 2.697510 2.140879 3.477609 4.653729 8 H 1.088203 2.135121 3.465380 3.958793 3.395800 9 H 2.131672 1.090587 2.185105 3.491986 3.920408 10 C 3.676409 2.441304 1.350396 2.480207 3.774276 11 C 4.225624 3.781485 2.485949 1.355310 2.448211 12 H 3.441723 3.919872 3.490002 2.186555 1.089937 13 H 2.182655 3.391872 3.952190 3.465287 2.134273 14 H 4.875289 4.657619 3.481141 2.140165 2.697471 15 H 4.931301 4.232490 2.787864 2.153922 3.453134 16 H 4.608794 3.456607 2.155661 2.780515 4.225976 17 O 4.772273 3.844244 2.809202 3.116963 4.287032 18 S 4.924746 4.323903 3.254406 2.888440 3.810011 19 O 4.883427 4.638006 3.890808 3.302056 3.681932 6 7 8 9 10 6 C 0.000000 7 H 4.867963 0.000000 8 H 2.183267 4.760757 0.000000 9 H 3.438303 2.432501 2.495099 0.000000 10 C 4.213158 1.082085 4.573935 2.636830 0.000000 11 C 3.682444 4.008640 5.311637 4.656445 2.931570 12 H 2.131328 5.603594 4.306277 5.010117 4.652292 13 H 1.089808 5.928495 2.459831 4.305332 5.301045 14 H 4.041219 5.087857 5.933452 5.606108 4.012292 15 H 4.605005 3.738845 6.014185 4.937095 2.713427 16 H 4.924326 1.801961 5.566877 3.717792 1.082718 17 O 4.962056 2.845083 5.680172 4.180239 2.365738 18 S 4.701562 4.027368 5.886596 4.938415 3.289232 19 O 4.446624 5.024083 5.742738 5.354080 4.306724 11 12 13 14 15 11 C 0.000000 12 H 2.646185 0.000000 13 H 4.579862 2.491370 0.000000 14 H 1.081404 2.435192 4.760078 0.000000 15 H 1.082009 3.715282 5.561959 1.802316 0.000000 16 H 2.702058 4.931440 6.008409 3.729813 2.103439 17 O 3.024428 4.889145 5.954423 3.822224 2.835634 18 S 2.507708 4.128473 5.576081 2.957427 2.624424 19 O 3.170965 3.826041 5.115823 3.313364 3.665519 16 17 18 19 16 H 0.000000 17 O 2.251004 0.000000 18 S 3.108073 1.425854 0.000000 19 O 4.350598 2.606966 1.417061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5948746 0.7843575 0.6719289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2738875910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000497 0.000224 -0.000388 Rot= 1.000000 0.000032 -0.000056 -0.000068 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) = -0.823429236408E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.83D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186000 -0.000187168 0.000198198 2 6 -0.000716273 0.000096502 -0.000295469 3 6 -0.000834818 0.000391434 -0.000554437 4 6 -0.000550009 0.000313779 -0.000489712 5 6 -0.000075423 0.000029604 0.000034180 6 6 0.000079550 -0.000201995 0.000328593 7 1 -0.000281950 0.000083274 -0.000298885 8 1 0.000004114 -0.000036463 0.000043123 9 1 -0.000082542 0.000006046 -0.000032027 10 6 -0.001915280 0.001001469 -0.001559261 11 6 -0.001488415 0.000631873 -0.001857998 12 1 0.000012225 0.000002604 0.000015245 13 1 0.000037684 -0.000029797 0.000058724 14 1 -0.000153440 0.000076572 -0.000222423 15 1 -0.000089645 0.000048468 -0.000058984 16 1 -0.000107812 0.000064287 -0.000005003 17 8 0.003409216 -0.000423069 0.001149109 18 16 0.002453695 -0.000955298 0.003164150 19 8 0.000485123 -0.000912123 0.000382875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409216 RMS 0.000912215 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009157217 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.85961 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825605 0.153258 0.757233 2 6 0 -2.007520 1.186549 0.473107 3 6 0 -0.833899 1.034539 -0.396985 4 6 0 -0.547019 -0.317128 -0.927584 5 6 0 -1.474597 -1.395062 -0.557730 6 6 0 -2.553073 -1.172170 0.220985 7 1 0 -0.175165 3.058214 -0.169356 8 1 0 -3.700496 0.268084 1.394134 9 1 0 -2.187896 2.183594 0.876539 10 6 0 -0.029492 2.091802 -0.633556 11 6 0 0.549539 -0.590353 -1.673444 12 1 0 -1.252018 -2.387019 -0.950791 13 1 0 -3.247969 -1.970399 0.480896 14 1 0 0.782306 -1.586910 -2.022471 15 1 0 1.181653 0.168009 -2.115698 16 1 0 0.825408 2.072477 -1.297412 17 8 0 1.858617 1.115768 0.482385 18 16 0 2.068121 -0.284475 0.330375 19 8 0 1.790848 -1.404742 1.151061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348214 0.000000 3 C 2.464908 1.468862 0.000000 4 C 2.872599 2.521120 1.480148 0.000000 5 C 2.439600 2.830433 2.517796 1.469399 0.000000 6 C 1.455539 2.434080 2.864788 2.464662 1.348774 7 H 4.040070 2.696926 2.140328 3.479385 4.655215 8 H 1.088238 2.134956 3.465969 3.959453 3.395653 9 H 2.131472 1.090592 2.185292 3.492986 3.920804 10 C 3.675662 2.440651 1.349385 2.481377 3.775222 11 C 4.225251 3.782013 2.486669 1.354031 2.447346 12 H 3.441879 3.920288 3.491216 2.186781 1.089962 13 H 2.182812 3.391916 3.953235 3.465869 2.134152 14 H 4.875650 4.658660 3.482286 2.139679 2.697384 15 H 4.930727 4.232040 2.786987 2.152970 3.453421 16 H 4.608130 3.456167 2.154387 2.780385 4.226225 17 O 4.789979 3.866796 2.833643 3.135010 4.300746 18 S 4.931771 4.335335 3.269644 2.902151 3.817457 19 O 4.888160 4.647796 3.903311 3.311992 3.685538 6 7 8 9 10 6 C 0.000000 7 H 4.868568 0.000000 8 H 2.183389 4.759967 0.000000 9 H 3.438641 2.431037 2.495003 0.000000 10 C 4.213337 1.081968 4.573155 2.635815 0.000000 11 C 3.681519 4.012421 5.311286 4.657333 2.934383 12 H 2.131118 5.605428 4.306192 5.010540 4.653498 13 H 1.089772 5.928904 2.459592 4.305339 5.301138 14 H 4.041022 5.091951 5.933777 5.607411 4.015099 15 H 4.604818 3.739317 6.013677 4.936590 2.713779 16 H 4.924165 1.801482 5.566333 3.717313 1.082559 17 O 4.976545 2.886890 5.696805 4.203555 2.400609 18 S 4.706952 4.056555 5.891846 4.950085 3.312980 19 O 4.448459 5.052394 5.745633 5.364879 4.327160 11 12 13 14 15 11 C 0.000000 12 H 2.644966 0.000000 13 H 4.578949 2.491409 0.000000 14 H 1.081261 2.434574 4.759940 0.000000 15 H 1.081790 3.715903 5.562071 1.802196 0.000000 16 H 2.703363 4.931831 6.008296 3.730775 2.103212 17 O 3.045018 4.898935 5.966712 3.838908 2.847203 18 S 2.532774 4.133449 5.579051 2.980862 2.640804 19 O 3.190910 3.826446 5.114565 3.334914 3.676464 16 17 18 19 16 H 0.000000 17 O 2.269469 0.000000 18 S 3.122379 1.423966 0.000000 19 O 4.360980 2.608580 1.416122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5866140 0.7801824 0.6691623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8627419537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000502 0.000229 -0.000390 Rot= 1.000000 0.000031 -0.000058 -0.000071 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) = -0.868257950157E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.25D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-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 -0.000195740 -0.000183282 0.000182469 2 6 -0.000739003 0.000097410 -0.000327719 3 6 -0.000840933 0.000376589 -0.000549574 4 6 -0.000559251 0.000325454 -0.000483907 5 6 -0.000073804 0.000045767 0.000025796 6 6 0.000096944 -0.000201382 0.000344556 7 1 -0.000249916 0.000070822 -0.000262184 8 1 0.000002152 -0.000035149 0.000039821 9 1 -0.000086678 0.000007006 -0.000039041 10 6 -0.001756718 0.000886093 -0.001408385 11 6 -0.001367867 0.000656345 -0.001669314 12 1 0.000012895 0.000004662 0.000013607 13 1 0.000041994 -0.000030312 0.000061692 14 1 -0.000138855 0.000077820 -0.000200574 15 1 -0.000088545 0.000054519 -0.000061130 16 1 -0.000104076 0.000060325 -0.000018315 17 8 0.003231699 -0.000407083 0.001017473 18 16 0.002348751 -0.000950953 0.002939405 19 8 0.000466951 -0.000854652 0.000395324 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231699 RMS 0.000855865 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008089373 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.12529 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827098 0.152018 0.758552 2 6 0 -2.013193 1.187270 0.470661 3 6 0 -0.839882 1.037646 -0.401065 4 6 0 -0.550870 -0.314824 -0.931345 5 6 0 -1.475280 -1.394752 -0.557460 6 6 0 -2.552205 -1.173771 0.223508 7 1 0 -0.196096 3.067365 -0.189121 8 1 0 -3.700671 0.265001 1.397643 9 1 0 -2.195700 2.184441 0.872827 10 6 0 -0.042377 2.097710 -0.643603 11 6 0 0.539461 -0.585437 -1.685250 12 1 0 -1.250875 -2.386655 -0.949676 13 1 0 -3.244310 -1.973356 0.486542 14 1 0 0.771352 -1.580478 -2.038737 15 1 0 1.175252 0.173877 -2.120059 16 1 0 0.818572 2.076418 -1.299320 17 8 0 1.876168 1.113389 0.487693 18 16 0 2.074520 -0.287049 0.338238 19 8 0 1.793394 -1.409339 1.153316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347987 0.000000 3 C 2.465375 1.469337 0.000000 4 C 2.873136 2.521963 1.481182 0.000000 5 C 2.439631 2.830763 2.518879 1.469887 0.000000 6 C 1.455869 2.434365 2.865747 2.465121 1.348522 7 H 4.039740 2.696647 2.139892 3.480799 4.656444 8 H 1.088271 2.134821 3.466474 3.960004 3.395523 9 H 2.131305 1.090594 2.185447 3.493827 3.921141 10 C 3.675109 2.440205 1.348545 2.482273 3.775966 11 C 4.224894 3.782392 2.487191 1.352933 2.446648 12 H 3.442003 3.920642 3.492239 2.186968 1.089983 13 H 2.182950 3.391970 3.954144 3.466375 2.134055 14 H 4.875983 4.659528 3.483191 2.139268 2.697412 15 H 4.930079 4.231427 2.786001 2.152061 3.453641 16 H 4.607501 3.455765 2.153226 2.780074 4.226243 17 O 4.808150 3.890100 2.858769 3.153407 4.314547 18 S 4.939160 4.347476 3.285594 2.916382 3.824965 19 O 4.893121 4.658165 3.916374 3.322553 3.689336 6 7 8 9 10 6 C 0.000000 7 H 4.869163 0.000000 8 H 2.183491 4.759529 0.000000 9 H 3.438938 2.430165 2.494919 0.000000 10 C 4.213515 1.081857 4.572595 2.635124 0.000000 11 C 3.680747 4.015271 5.310951 4.658013 2.936467 12 H 2.130941 5.606901 4.306122 5.010901 4.654426 13 H 1.089740 5.929333 2.459393 4.305354 5.301243 14 H 4.040940 5.095044 5.934096 5.608495 4.017166 15 H 4.604606 3.739169 6.013082 4.935893 2.713609 16 H 4.923908 1.801130 5.565825 3.716951 1.082429 17 O 4.991130 2.927521 5.713922 4.227953 2.435064 18 S 4.712327 4.084837 5.897451 4.962743 3.336516 19 O 4.450199 5.079477 5.748728 5.376504 4.347226 11 12 13 14 15 11 C 0.000000 12 H 2.644005 0.000000 13 H 4.578202 2.491450 0.000000 14 H 1.081126 2.434210 4.759929 0.000000 15 H 1.081594 3.716479 5.562150 1.802086 0.000000 16 H 2.704129 4.931925 6.008077 3.731200 2.102497 17 O 3.065041 4.908639 5.978904 3.854917 2.859080 18 S 2.557332 4.138275 5.581718 3.003534 2.657887 19 O 3.210705 3.826918 5.112844 3.356049 3.688314 16 17 18 19 16 H 0.000000 17 O 2.288963 0.000000 18 S 3.137671 1.422289 0.000000 19 O 4.372209 2.610376 1.415246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5786263 0.7759456 0.6663259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4529619127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000504 0.000232 -0.000386 Rot= 1.000000 0.000030 -0.000058 -0.000073 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) = -0.909881516515E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.01D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202718 -0.000175387 0.000161957 2 6 -0.000748927 0.000097093 -0.000350510 3 6 -0.000832581 0.000358143 -0.000534576 4 6 -0.000556839 0.000329191 -0.000468912 5 6 -0.000069276 0.000057774 0.000019844 6 6 0.000111315 -0.000196851 0.000351335 7 1 -0.000219067 0.000060405 -0.000225255 8 1 0.000000008 -0.000033325 0.000035625 9 1 -0.000089235 0.000007502 -0.000044613 10 6 -0.001595394 0.000780660 -0.001249649 11 6 -0.001237860 0.000659979 -0.001476298 12 1 0.000013420 0.000006280 0.000012202 13 1 0.000045285 -0.000029834 0.000063000 14 1 -0.000122808 0.000076470 -0.000176928 15 1 -0.000085661 0.000058054 -0.000061110 16 1 -0.000099155 0.000056291 -0.000027150 17 8 0.003027567 -0.000395585 0.000890504 18 16 0.002220089 -0.000935830 0.002675655 19 8 0.000441835 -0.000781030 0.000404879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027567 RMS 0.000792891 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 33 Maximum DWI gradient std dev = 0.007238729 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.39097 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.828792 0.150705 0.759808 2 6 0 -2.019359 1.188075 0.467829 3 6 0 -0.846322 1.040810 -0.405344 4 6 0 -0.555050 -0.312276 -0.935247 5 6 0 -1.475945 -1.394328 -0.557222 6 6 0 -2.551183 -1.175443 0.226292 7 1 0 -0.216052 3.075832 -0.207575 8 1 0 -3.701078 0.261822 1.401031 9 1 0 -2.204361 2.185448 0.868344 10 6 0 -0.055023 2.103391 -0.653235 11 6 0 0.529632 -0.580119 -1.696556 12 1 0 -1.249585 -2.386149 -0.948575 13 1 0 -3.240138 -1.976566 0.492767 14 1 0 0.760891 -1.573662 -2.054261 15 1 0 1.168365 0.180239 -2.124748 16 1 0 0.811125 2.080518 -1.301841 17 8 0 1.893971 1.110926 0.492728 18 16 0 2.081072 -0.289823 0.345956 19 8 0 1.795998 -1.413865 1.155817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347802 0.000000 3 C 2.465776 1.469739 0.000000 4 C 2.873580 2.522673 1.482053 0.000000 5 C 2.439649 2.831048 2.519800 1.470302 0.000000 6 C 1.456150 2.434624 2.866582 2.465517 1.348310 7 H 4.039630 2.696612 2.139549 3.481911 4.657458 8 H 1.088300 2.134711 3.466907 3.960464 3.395409 9 H 2.131168 1.090592 2.185577 3.494538 3.921432 10 C 3.674707 2.439919 1.347844 2.482943 3.776543 11 C 4.224552 3.782648 2.487547 1.351986 2.446090 12 H 3.442106 3.920947 3.493103 2.187122 1.090002 13 H 2.183071 3.392031 3.954936 3.466812 2.133976 14 H 4.876294 4.660249 3.483895 2.138922 2.697540 15 H 4.929381 4.230694 2.784941 2.151195 3.453806 16 H 4.606904 3.455405 2.152169 2.779620 4.226074 17 O 4.826784 3.914170 2.884555 3.172116 4.328398 18 S 4.946928 4.360341 3.302223 2.931062 3.832497 19 O 4.898303 4.669086 3.929950 3.333687 3.693304 6 7 8 9 10 6 C 0.000000 7 H 4.869745 0.000000 8 H 2.183575 4.759377 0.000000 9 H 3.439201 2.429764 2.494846 0.000000 10 C 4.213684 1.081751 4.572210 2.634690 0.000000 11 C 3.680105 4.017349 5.310633 4.658518 2.937953 12 H 2.130793 5.608076 4.306067 5.011217 4.655124 13 H 1.089710 5.929781 2.459226 4.305375 5.301352 14 H 4.040957 5.097300 5.934409 5.609389 4.018620 15 H 4.604378 3.738532 6.012424 4.935052 2.713032 16 H 4.923574 1.800878 5.565352 3.716701 1.082323 17 O 5.005783 2.967066 5.731541 4.253470 2.469169 18 S 4.717672 4.112276 5.903453 4.976424 3.359875 19 O 4.451836 5.105346 5.752034 5.388930 4.366925 11 12 13 14 15 11 C 0.000000 12 H 2.643262 0.000000 13 H 4.577594 2.491490 0.000000 14 H 1.081000 2.434069 4.760033 0.000000 15 H 1.081421 3.717017 5.562202 1.801991 0.000000 16 H 2.704446 4.931778 6.007768 3.731178 2.101394 17 O 3.084481 4.918215 5.990967 3.870147 2.871213 18 S 2.581298 4.142907 5.584078 3.025254 2.675513 19 O 3.230302 3.827451 5.110668 3.376623 3.700972 16 17 18 19 16 H 0.000000 17 O 2.309360 0.000000 18 S 3.153810 1.420791 0.000000 19 O 4.384150 2.612251 1.414430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5709304 0.7716571 0.6634197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0451666670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000504 0.000236 -0.000378 Rot= 1.000000 0.000028 -0.000058 -0.000075 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) = -0.948153601468E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.08D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.39D-08 Max=6.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.78D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000207705 -0.000164645 0.000138034 2 6 -0.000748079 0.000095254 -0.000364318 3 6 -0.000812139 0.000337890 -0.000511363 4 6 -0.000543843 0.000326293 -0.000445771 5 6 -0.000062114 0.000066059 0.000017267 6 6 0.000121651 -0.000189093 0.000349327 7 1 -0.000191111 0.000051948 -0.000190562 8 1 -0.000002227 -0.000031184 0.000030887 9 1 -0.000090329 0.000007468 -0.000048679 10 6 -0.001440814 0.000688587 -0.001092889 11 6 -0.001107592 0.000646953 -0.001289951 12 1 0.000013950 0.000007484 0.000011226 13 1 0.000047472 -0.000028508 0.000062681 14 1 -0.000106716 0.000073188 -0.000153373 15 1 -0.000081517 0.000059437 -0.000059527 16 1 -0.000093478 0.000052568 -0.000032051 17 8 0.002812667 -0.000387378 0.000772923 18 16 0.002079557 -0.000913125 0.002394407 19 8 0.000412369 -0.000699197 0.000411734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002812667 RMS 0.000727918 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006569007 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.65664 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830706 0.149331 0.760964 2 6 0 -2.026024 1.188960 0.464620 3 6 0 -0.853188 1.044042 -0.409792 4 6 0 -0.559512 -0.309504 -0.939252 5 6 0 -1.476571 -1.393801 -0.556988 6 6 0 -2.550012 -1.177177 0.229303 7 1 0 -0.235148 3.083717 -0.224682 8 1 0 -3.701763 0.258561 1.404224 9 1 0 -2.213887 2.186606 0.863108 10 6 0 -0.067478 2.108908 -0.662408 11 6 0 0.520068 -0.574461 -1.707338 12 1 0 -1.248115 -2.385515 -0.947441 13 1 0 -3.235480 -1.980003 0.499509 14 1 0 0.750990 -1.566546 -2.068931 15 1 0 1.161067 0.187033 -2.129702 16 1 0 0.803152 2.084813 -1.304798 17 8 0 1.912023 1.108337 0.497500 18 16 0 2.087773 -0.292806 0.353464 19 8 0 1.798644 -1.418264 1.158590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347649 0.000000 3 C 2.466120 1.470082 0.000000 4 C 2.873949 2.523273 1.482788 0.000000 5 C 2.439660 2.831296 2.520585 1.470653 0.000000 6 C 1.456391 2.434859 2.867309 2.465860 1.348131 7 H 4.039683 2.696754 2.139280 3.482783 4.658297 8 H 1.088328 2.134619 3.467278 3.960848 3.395312 9 H 2.131053 1.090589 2.185688 3.495143 3.921687 10 C 3.674419 2.439755 1.347255 2.483437 3.776987 11 C 4.224225 3.782809 2.487772 1.351167 2.445647 12 H 3.442192 3.921215 3.493836 2.187250 1.090019 13 H 2.183178 3.392097 3.955627 3.467189 2.133912 14 H 4.876585 4.660848 3.484436 2.138631 2.697747 15 H 4.928653 4.229884 2.783843 2.150376 3.453925 16 H 4.606341 3.455088 2.151210 2.779070 4.225768 17 O 4.845882 3.939009 2.910963 3.191084 4.342259 18 S 4.955096 4.373936 3.319484 2.946102 3.840008 19 O 4.903707 4.680523 3.943981 3.345323 3.697410 6 7 8 9 10 6 C 0.000000 7 H 4.870310 0.000000 8 H 2.183647 4.759440 0.000000 9 H 3.439437 2.429713 2.494783 0.000000 10 C 4.213844 1.081652 4.571956 2.634447 0.000000 11 C 3.679570 4.018817 5.310330 4.658884 2.938972 12 H 2.130667 5.609009 4.306026 5.011497 4.655640 13 H 1.089682 5.930237 2.459085 4.305402 5.301460 14 H 4.041052 5.098889 5.934714 5.610125 4.019596 15 H 4.604138 3.737552 6.011728 4.934118 2.712172 16 H 4.923185 1.800702 5.564913 3.716545 1.082239 17 O 5.020484 3.005664 5.749684 4.280124 2.502988 18 S 4.722984 4.138976 5.909893 4.991142 3.383095 19 O 4.453370 5.130067 5.755568 5.402112 4.386273 11 12 13 14 15 11 C 0.000000 12 H 2.642694 0.000000 13 H 4.577102 2.491530 0.000000 14 H 1.080882 2.434106 4.760228 0.000000 15 H 1.081270 3.717514 5.562232 1.801915 0.000000 16 H 2.704425 4.931453 6.007395 3.730823 2.100033 17 O 3.103331 4.927609 6.002885 3.884530 2.883562 18 S 2.604599 4.147281 5.586142 3.045883 2.693538 19 O 3.249662 3.828013 5.108067 3.396536 3.714344 16 17 18 19 16 H 0.000000 17 O 2.330532 0.000000 18 S 3.170671 1.419449 0.000000 19 O 4.396684 2.614118 1.413676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5635430 0.7673267 0.6604437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6398988581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000504 0.000239 -0.000366 Rot= 1.000000 0.000027 -0.000057 -0.000077 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) = -0.983111036527E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211492 -0.000152134 0.000111837 2 6 -0.000738291 0.000091856 -0.000369887 3 6 -0.000782134 0.000316902 -0.000481659 4 6 -0.000521863 0.000318137 -0.000415728 5 6 -0.000052530 0.000071164 0.000018450 6 6 0.000127407 -0.000178752 0.000339458 7 1 -0.000166748 0.000045132 -0.000159492 8 1 -0.000004516 -0.000028879 0.000025858 9 1 -0.000090105 0.000006913 -0.000051278 10 6 -0.001298018 0.000610287 -0.000944765 11 6 -0.000982974 0.000621901 -0.001116749 12 1 0.000014576 0.000008334 0.000010795 13 1 0.000048528 -0.000026509 0.000060871 14 1 -0.000091505 0.000068664 -0.000131155 15 1 -0.000076569 0.000059126 -0.000056889 16 1 -0.000087453 0.000049298 -0.000033846 17 8 0.002597816 -0.000381004 0.000666440 18 16 0.001935152 -0.000884975 0.002112106 19 8 0.000380720 -0.000615463 0.000415634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597816 RMS 0.000664054 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006069723 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.92232 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.832865 0.147913 0.761977 2 6 0 -2.033185 1.189919 0.461052 3 6 0 -0.860443 1.047346 -0.414367 4 6 0 -0.564206 -0.306526 -0.943311 5 6 0 -1.477128 -1.393182 -0.556720 6 6 0 -2.548709 -1.178959 0.232500 7 1 0 -0.253524 3.091123 -0.240462 8 1 0 -3.702782 0.255235 1.407142 9 1 0 -2.224269 2.187896 0.857160 10 6 0 -0.079791 2.114319 -0.671093 11 6 0 0.510783 -0.568520 -1.717579 12 1 0 -1.246420 -2.384770 -0.946208 13 1 0 -3.230387 -1.983630 0.506676 14 1 0 0.741683 -1.559205 -2.082679 15 1 0 1.153425 0.194200 -2.134871 16 1 0 0.794727 2.089342 -1.308030 17 8 0 1.930316 1.105589 0.502014 18 16 0 2.094616 -0.296003 0.360703 19 8 0 1.801321 -1.422494 1.161651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347523 0.000000 3 C 2.466417 1.470377 0.000000 4 C 2.874254 2.523783 1.483411 0.000000 5 C 2.439664 2.831514 2.521259 1.470953 0.000000 6 C 1.456599 2.435073 2.867946 2.466156 1.347978 7 H 4.039848 2.697016 2.139069 3.483467 4.658994 8 H 1.088353 2.134543 3.467597 3.961170 3.395227 9 H 2.130957 1.090584 2.185785 3.495661 3.921912 10 C 3.674215 2.439675 1.346758 2.483798 3.777327 11 C 4.223915 3.782898 2.487900 1.350457 2.445293 12 H 3.442265 3.921451 3.494460 2.187355 1.090033 13 H 2.183272 3.392165 3.956232 3.467515 2.133859 14 H 4.876854 4.661345 3.484850 2.138389 2.698006 15 H 4.927918 4.229037 2.782743 2.149604 3.454006 16 H 4.605811 3.454808 2.150343 2.778471 4.225372 17 O 4.865452 3.964610 2.937939 3.210245 4.356083 18 S 4.963683 4.388254 3.337318 2.961400 3.847444 19 O 4.909338 4.692438 3.958401 3.357375 3.701606 6 7 8 9 10 6 C 0.000000 7 H 4.870849 0.000000 8 H 2.183708 4.759647 0.000000 9 H 3.439647 2.429903 2.494727 0.000000 10 C 4.213991 1.081560 4.571796 2.634341 0.000000 11 C 3.679122 4.019829 5.310046 4.659143 2.939649 12 H 2.130561 5.609753 4.305995 5.011746 4.656019 13 H 1.089657 5.930687 2.458965 4.305431 5.301564 14 H 4.041202 5.099975 5.935007 5.610729 4.020220 15 H 4.603891 3.736369 6.011017 4.933142 2.711148 16 H 4.922762 1.800583 5.564503 3.716463 1.082172 17 O 5.035223 3.043480 5.768376 4.307911 2.536582 18 S 4.728267 4.165066 5.916816 5.006894 3.406215 19 O 4.454817 5.153741 5.759357 5.415995 4.405290 11 12 13 14 15 11 C 0.000000 12 H 2.642261 0.000000 13 H 4.576703 2.491568 0.000000 14 H 1.080772 2.434271 4.760487 0.000000 15 H 1.081139 3.717965 5.562241 1.801856 0.000000 16 H 2.704178 4.931011 6.006979 3.730253 2.098545 17 O 3.121588 4.936761 6.014662 3.898027 2.896092 18 S 2.627175 4.151323 5.587938 3.065325 2.711831 19 O 3.268750 3.828547 5.105091 3.415728 3.728341 16 17 18 19 16 H 0.000000 17 O 2.352359 0.000000 18 S 3.188142 1.418247 0.000000 19 O 4.409711 2.615907 1.412984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5564804 0.7629645 0.6573986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2376712286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000504 0.000243 -0.000352 Rot= 1.000000 0.000025 -0.000055 -0.000080 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) = -0.101490329666E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.05D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.18D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.30D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 -0.000214749 -0.000138764 0.000084343 2 6 -0.000721239 0.000087065 -0.000368146 3 6 -0.000745057 0.000295884 -0.000447157 4 6 -0.000492854 0.000306034 -0.000380343 5 6 -0.000040828 0.000073646 0.000023246 6 6 0.000128492 -0.000166469 0.000323059 7 1 -0.000146003 0.000039591 -0.000132616 8 1 -0.000006840 -0.000026529 0.000020728 9 1 -0.000088728 0.000005902 -0.000052518 10 6 -0.001169084 0.000544392 -0.000809371 11 6 -0.000867428 0.000589230 -0.000959937 12 1 0.000015358 0.000008896 0.000010942 13 1 0.000048503 -0.000024038 0.000057820 14 1 -0.000077699 0.000063520 -0.000110982 15 1 -0.000071245 0.000057585 -0.000053583 16 1 -0.000081400 0.000046461 -0.000033417 17 8 0.002390096 -0.000375228 0.000571014 18 16 0.001792039 -0.000852804 0.001840813 19 8 0.000348667 -0.000534373 0.000416105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390096 RMS 0.000603276 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 = 0.000000028 at pt 69 Maximum DWI gradient std dev = 0.005739442 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18800 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835299 0.146464 0.762800 2 6 0 -2.040830 1.190941 0.457151 3 6 0 -0.868044 1.050725 -0.419019 4 6 0 -0.569071 -0.303362 -0.947361 5 6 0 -1.477586 -1.392482 -0.556371 6 6 0 -2.547299 -1.180775 0.235832 7 1 0 -0.271329 3.098145 -0.254972 8 1 0 -3.704194 0.251859 1.409697 9 1 0 -2.235478 2.189291 0.850558 10 6 0 -0.092008 2.119676 -0.679270 11 6 0 0.501787 -0.562342 -1.727270 12 1 0 -1.244444 -2.383932 -0.944794 13 1 0 -3.224926 -1.987410 0.514159 14 1 0 0.732984 -1.551699 -2.095469 15 1 0 1.145497 0.201687 -2.140206 16 1 0 0.785910 2.094139 -1.311400 17 8 0 1.948846 1.102657 0.506267 18 16 0 2.101590 -0.299418 0.367623 19 8 0 1.804017 -1.426522 1.165012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347418 0.000000 3 C 2.466673 1.470633 0.000000 4 C 2.874507 2.524217 1.483942 0.000000 5 C 2.439663 2.831704 2.521838 1.471208 0.000000 6 C 1.456778 2.435268 2.868504 2.466412 1.347847 7 H 4.040078 2.697347 2.138904 3.484007 4.659574 8 H 1.088376 2.134479 3.467872 3.961439 3.395154 9 H 2.130876 1.090577 2.185871 3.496105 3.922110 10 C 3.674069 2.439653 1.346336 2.484064 3.777589 11 C 4.223625 3.782935 2.487960 1.349839 2.445006 12 H 3.442326 3.921658 3.494995 2.187443 1.090047 13 H 2.183357 3.392234 3.956763 3.467798 2.133816 14 H 4.877100 4.661758 3.485167 2.138187 2.698294 15 H 4.927193 4.228187 2.781672 2.148882 3.454051 16 H 4.605312 3.454561 2.149563 2.777861 4.224927 17 O 4.885505 3.990955 2.965421 3.229525 4.369823 18 S 4.972711 4.403274 3.355655 2.976849 3.854744 19 O 4.915213 4.704787 3.973137 3.369740 3.705838 6 7 8 9 10 6 C 0.000000 7 H 4.871354 0.000000 8 H 2.183760 4.759941 0.000000 9 H 3.439835 2.430245 2.494676 0.000000 10 C 4.214124 1.081475 4.571697 2.634328 0.000000 11 C 3.678744 4.020514 5.309781 4.659324 2.940087 12 H 2.130469 5.610346 4.305973 5.011967 4.656297 13 H 1.089634 5.931118 2.458864 4.305462 5.301660 14 H 4.041386 5.100699 5.935281 5.611225 4.020600 15 H 4.603640 3.735100 6.010311 4.932162 2.710061 16 H 4.922324 1.800506 5.564117 3.716436 1.082118 17 O 5.050002 3.080687 5.787652 4.336805 2.570002 18 S 4.733533 4.190680 5.924269 5.023650 3.429266 19 O 4.456200 5.176488 5.763439 5.430516 4.424003 11 12 13 14 15 11 C 0.000000 12 H 2.641928 0.000000 13 H 4.576375 2.491602 0.000000 14 H 1.080671 2.434520 4.760782 0.000000 15 H 1.081027 3.718368 5.562229 1.801814 0.000000 16 H 2.703806 4.930503 6.006538 3.729572 2.097045 17 O 3.139250 4.945603 6.026317 3.910621 2.908769 18 S 2.648976 4.154947 5.589504 3.083523 2.730279 19 O 3.287538 3.828973 5.101810 3.434169 3.742883 16 17 18 19 16 H 0.000000 17 O 2.374736 0.000000 18 S 3.206127 1.417169 0.000000 19 O 4.423145 2.617569 1.412354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5497589 0.7585801 0.6542857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8389993830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000505 0.000248 -0.000337 Rot= 1.000000 0.000024 -0.000052 -0.000082 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) = -0.104374308086E-01 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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.07D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.96D-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 -0.000217898 -0.000125291 0.000056475 2 6 -0.000698450 0.000081219 -0.000360266 3 6 -0.000703253 0.000275261 -0.000409489 4 6 -0.000458881 0.000291191 -0.000341393 5 6 -0.000027537 0.000074016 0.000031045 6 6 0.000125282 -0.000152896 0.000301753 7 1 -0.000128548 0.000034996 -0.000109946 8 1 -0.000009192 -0.000024226 0.000015631 9 1 -0.000086385 0.000004543 -0.000052583 10 6 -0.001054177 0.000488835 -0.000688714 11 6 -0.000762637 0.000552620 -0.000820542 12 1 0.000016295 0.000009242 0.000011618 13 1 0.000047495 -0.000021293 0.000053829 14 1 -0.000065507 0.000058242 -0.000093144 15 1 -0.000065867 0.000055228 -0.000049893 16 1 -0.000075524 0.000043942 -0.000031554 17 8 0.002193796 -0.000369142 0.000485768 18 16 0.001653432 -0.000817532 0.001588663 19 8 0.000317557 -0.000458954 0.000412743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193796 RMS 0.000546721 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005569890 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.45368 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838042 0.144998 0.763386 2 6 0 -2.048940 1.192016 0.452951 3 6 0 -0.875947 1.054174 -0.423693 4 6 0 -0.574049 -0.300034 -0.951337 5 6 0 -1.477909 -1.391710 -0.555892 6 6 0 -2.545815 -1.182608 0.239243 7 1 0 -0.288702 3.104869 -0.268300 8 1 0 -3.706067 0.248453 1.411799 9 1 0 -2.247471 2.190765 0.843374 10 6 0 -0.104166 2.125018 -0.686937 11 6 0 0.493085 -0.555966 -1.736407 12 1 0 -1.242126 -2.383022 -0.943109 13 1 0 -3.219174 -1.991301 0.521837 14 1 0 0.724892 -1.544073 -2.107296 15 1 0 1.137330 0.209453 -2.145664 16 1 0 0.776750 2.099229 -1.314796 17 8 0 1.967604 1.099527 0.510247 18 16 0 2.108684 -0.303049 0.374188 19 8 0 1.806723 -1.430325 1.168670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347330 0.000000 3 C 2.466895 1.470856 0.000000 4 C 2.874716 2.524587 1.484395 0.000000 5 C 2.439657 2.831869 2.522337 1.471427 0.000000 6 C 1.456935 2.435445 2.868996 2.466633 1.347734 7 H 4.040339 2.697711 2.138774 3.484440 4.660059 8 H 1.088398 2.134425 3.468111 3.961664 3.395089 9 H 2.130806 1.090570 2.185950 3.496485 3.922283 10 C 3.673961 2.439668 1.345975 2.484265 3.777793 11 C 4.223353 3.782938 2.487974 1.349300 2.444770 12 H 3.442376 3.921840 3.495453 2.187518 1.090059 13 H 2.183433 3.392301 3.957229 3.468042 2.133779 14 H 4.877322 4.662102 3.485411 2.138018 2.698592 15 H 4.926490 4.227357 2.780651 2.148211 3.454066 16 H 4.604843 3.454344 2.148863 2.777269 4.224463 17 O 4.906061 4.018017 2.993340 3.248846 4.383432 18 S 4.982200 4.418966 3.374417 2.992337 3.861850 19 O 4.921355 4.717527 3.988116 3.382316 3.710042 6 7 8 9 10 6 C 0.000000 7 H 4.871818 0.000000 8 H 2.183805 4.760275 0.000000 9 H 3.440004 2.430675 2.494630 0.000000 10 C 4.214243 1.081396 4.571638 2.634375 0.000000 11 C 3.678421 4.020975 5.309535 4.659447 2.940369 12 H 2.130388 5.610822 4.305956 5.012162 4.656501 13 H 1.089613 5.931520 2.458779 4.305493 5.301744 14 H 4.041587 5.101171 5.935534 5.611632 4.020819 15 H 4.603387 3.733832 6.009622 4.931210 2.708983 16 H 4.921883 1.800459 5.563752 3.716449 1.082075 17 O 5.064833 3.117443 5.807553 4.366765 2.603288 18 S 4.738797 4.215941 5.932295 5.041362 3.452274 19 O 4.457554 5.198430 5.767865 5.445604 4.442436 11 12 13 14 15 11 C 0.000000 12 H 2.641668 0.000000 13 H 4.576103 2.491632 0.000000 14 H 1.080578 2.434815 4.761093 0.000000 15 H 1.080930 3.718719 5.562194 1.801785 0.000000 16 H 2.703384 4.929969 6.006086 3.728860 2.095618 17 O 3.156314 4.954065 6.037882 3.922307 2.921550 18 S 2.669970 4.158063 5.590892 3.100449 2.748789 19 O 3.305998 3.829194 5.098307 3.451847 3.757894 16 17 18 19 16 H 0.000000 17 O 2.397565 0.000000 18 S 3.224539 1.416205 0.000000 19 O 4.436913 2.619075 1.411784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5433950 0.7541828 0.6511068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4444151491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000507 0.000252 -0.000322 Rot= 1.000000 0.000022 -0.000048 -0.000084 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) = -0.106987250511E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-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 -0.000221091 -0.000112323 0.000029089 2 6 -0.000671347 0.000074717 -0.000347567 3 6 -0.000658775 0.000255344 -0.000370301 4 6 -0.000422010 0.000274606 -0.000300725 5 6 -0.000013285 0.000072783 0.000040956 6 6 0.000118422 -0.000138638 0.000277242 7 1 -0.000113892 0.000031091 -0.000091153 8 1 -0.000011517 -0.000022041 0.000010704 9 1 -0.000083270 0.000002966 -0.000051680 10 6 -0.000952377 0.000441459 -0.000583168 11 6 -0.000669023 0.000514792 -0.000698175 12 1 0.000017335 0.000009457 0.000012712 13 1 0.000045663 -0.000018458 0.000049247 14 1 -0.000054949 0.000053162 -0.000077682 15 1 -0.000060659 0.000052382 -0.000046015 16 1 -0.000069950 0.000041624 -0.000028879 17 8 0.002011120 -0.000362197 0.000409585 18 16 0.001521285 -0.000779871 0.001360416 19 8 0.000288321 -0.000390856 0.000405393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011120 RMS 0.000494920 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005550553 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.71936 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841125 0.143527 0.763686 2 6 0 -2.057492 1.193130 0.448488 3 6 0 -0.884105 1.057687 -0.428334 4 6 0 -0.579081 -0.296561 -0.955170 5 6 0 -1.478064 -1.390879 -0.555233 6 6 0 -2.544292 -1.184441 0.242679 7 1 0 -0.305764 3.111363 -0.280544 8 1 0 -3.708465 0.245032 1.413357 9 1 0 -2.260197 2.192286 0.835691 10 6 0 -0.116296 2.130374 -0.694096 11 6 0 0.484679 -0.549422 -1.744987 12 1 0 -1.239404 -2.382056 -0.941060 13 1 0 -3.213215 -1.995266 0.529594 14 1 0 0.717396 -1.536356 -2.118173 15 1 0 1.128965 0.217465 -2.151203 16 1 0 0.767291 2.104621 -1.318132 17 8 0 1.986583 1.096192 0.513936 18 16 0 2.115884 -0.306890 0.380375 19 8 0 1.809435 -1.433892 1.172616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347255 0.000000 3 C 2.467088 1.471054 0.000000 4 C 2.874888 2.524903 1.484784 0.000000 5 C 2.439648 2.832013 2.522770 1.471616 0.000000 6 C 1.457071 2.435606 2.869428 2.466825 1.347635 7 H 4.040609 2.698083 2.138669 3.484791 4.660464 8 H 1.088419 2.134379 3.468319 3.961854 3.395031 9 H 2.130745 1.090563 2.186024 3.496812 3.922432 10 C 3.673878 2.439707 1.345666 2.484420 3.777952 11 C 4.223102 3.782916 2.487960 1.348828 2.444571 12 H 3.442417 3.921999 3.495849 2.187582 1.090071 13 H 2.183503 3.392365 3.957638 3.468254 2.133748 14 H 4.877518 4.662386 3.485602 2.137878 2.698887 15 H 4.925816 4.226562 2.779695 2.147590 3.454055 16 H 4.604403 3.454152 2.148237 2.776714 4.223998 17 O 4.927140 4.045766 3.021623 3.268129 4.396866 18 S 4.992168 4.435287 3.393526 3.007761 3.868703 19 O 4.927797 4.730616 4.003269 3.394997 3.714157 6 7 8 9 10 6 C 0.000000 7 H 4.872238 0.000000 8 H 2.183845 4.760622 0.000000 9 H 3.440153 2.431150 2.494589 0.000000 10 C 4.214346 1.081325 4.571603 2.634463 0.000000 11 C 3.678143 4.021286 5.309308 4.659528 2.940552 12 H 2.130318 5.611205 4.305942 5.012332 4.656650 13 H 1.089594 5.931884 2.458708 4.305523 5.301814 14 H 4.041791 5.101473 5.935764 5.611964 4.020938 15 H 4.603133 3.732622 6.008958 4.930302 2.707962 16 H 4.921448 1.800436 5.563407 3.716494 1.082040 17 O 5.079734 3.153882 5.828121 4.397737 2.636470 18 S 4.744080 4.240949 5.940935 5.059968 3.475251 19 O 4.458918 5.219682 5.772691 5.461189 4.460610 11 12 13 14 15 11 C 0.000000 12 H 2.641461 0.000000 13 H 4.575872 2.491658 0.000000 14 H 1.080493 2.435132 4.761404 0.000000 15 H 1.080847 3.719023 5.562138 1.801768 0.000000 16 H 2.702965 4.929431 6.005631 3.728173 2.094320 17 O 3.172774 4.962078 6.049401 3.933083 2.934389 18 S 2.690133 4.160585 5.592154 3.116103 2.767281 19 O 3.324104 3.829108 5.094667 3.468766 3.773300 16 17 18 19 16 H 0.000000 17 O 2.420760 0.000000 18 S 3.243303 1.415343 0.000000 19 O 4.450951 2.620412 1.411272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5374045 0.7497812 0.6478644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0544637513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000509 0.000257 -0.000306 Rot= 1.000000 0.000020 -0.000045 -0.000087 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) = -0.109354071751E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-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 -0.000224206 -0.000100307 0.000003018 2 6 -0.000641224 0.000067972 -0.000331480 3 6 -0.000613340 0.000236266 -0.000331036 4 6 -0.000384067 0.000257115 -0.000260047 5 6 0.000001141 0.000070414 0.000051915 6 6 0.000108790 -0.000124241 0.000251161 7 1 -0.000101533 0.000027692 -0.000075739 8 1 -0.000013751 -0.000020024 0.000006055 9 1 -0.000079583 0.000001303 -0.000050060 10 6 -0.000862202 0.000400453 -0.000491988 11 6 -0.000586254 0.000477513 -0.000591670 12 1 0.000018398 0.000009623 0.000014088 13 1 0.000043193 -0.000015676 0.000044394 14 1 -0.000045913 0.000048457 -0.000064445 15 1 -0.000055750 0.000049276 -0.000042081 16 1 -0.000064719 0.000039409 -0.000025811 17 8 0.001842784 -0.000354202 0.000341401 18 16 0.001396731 -0.000740319 0.001158107 19 8 0.000261505 -0.000330724 0.000394216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842784 RMS 0.000447977 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005661056 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.98503 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844579 0.142061 0.763659 2 6 0 -2.066460 1.194271 0.443798 3 6 0 -0.892476 1.061256 -0.432889 4 6 0 -0.584117 -0.292964 -0.958800 5 6 0 -1.478024 -1.389998 -0.554349 6 6 0 -2.542767 -1.186260 0.246090 7 1 0 -0.322611 3.117682 -0.291806 8 1 0 -3.711449 0.241612 1.414291 9 1 0 -2.273596 2.193826 0.827587 10 6 0 -0.128417 2.135761 -0.700758 11 6 0 0.476572 -0.542731 -1.753012 12 1 0 -1.236224 -2.381053 -0.938563 13 1 0 -3.207134 -1.999267 0.537318 14 1 0 0.710480 -1.528567 -2.128126 15 1 0 1.120438 0.225700 -2.156781 16 1 0 0.757573 2.110311 -1.321341 17 8 0 2.005772 1.092650 0.517310 18 16 0 2.123175 -0.310931 0.386172 19 8 0 1.812150 -1.437220 1.176829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347191 0.000000 3 C 2.467256 1.471229 0.000000 4 C 2.875030 2.525172 1.485119 0.000000 5 C 2.439635 2.832137 2.523145 1.471778 0.000000 6 C 1.457191 2.435752 2.869809 2.466991 1.347549 7 H 4.040872 2.698450 2.138584 3.485079 4.660803 8 H 1.088438 2.134339 3.468501 3.962012 3.394979 9 H 2.130692 1.090554 2.186094 3.497091 3.922559 10 C 3.673812 2.439760 1.345400 2.484544 3.778075 11 C 4.222868 3.782878 2.487929 1.348413 2.444402 12 H 3.442451 3.922136 3.496191 2.187639 1.090082 13 H 2.183566 3.392427 3.957997 3.468436 2.133721 14 H 4.877690 4.662622 3.485753 2.137761 2.699172 15 H 4.925173 4.225810 2.778809 2.147017 3.454023 16 H 4.603991 3.453985 2.147679 2.776203 4.223545 17 O 4.948758 4.074163 3.050197 3.287302 4.410082 18 S 5.002627 4.452190 3.412903 3.023029 3.875255 19 O 4.934568 4.744017 4.018528 3.407686 3.718125 6 7 8 9 10 6 C 0.000000 7 H 4.872612 0.000000 8 H 2.183880 4.760963 0.000000 9 H 3.440287 2.431644 2.494551 0.000000 10 C 4.214432 1.081260 4.571582 2.634579 0.000000 11 C 3.677900 4.021498 5.309098 4.659577 2.940675 12 H 2.130255 5.611512 4.305930 5.012478 4.656758 13 H 1.089576 5.932207 2.458648 4.305551 5.301866 14 H 4.041991 5.101665 5.935968 5.612233 4.020998 15 H 4.602879 3.731499 6.008323 4.929446 2.707024 16 H 4.921023 1.800428 5.563082 3.716565 1.082012 17 O 5.094722 3.190108 5.849398 4.429656 2.669557 18 S 4.749404 4.265784 5.950224 5.079395 3.498197 19 O 4.460332 5.240345 5.777976 5.477206 4.478540 11 12 13 14 15 11 C 0.000000 12 H 2.641292 0.000000 13 H 4.575674 2.491680 0.000000 14 H 1.080414 2.435457 4.761707 0.000000 15 H 1.080778 3.719284 5.562061 1.801760 0.000000 16 H 2.702579 4.928904 6.005176 3.727539 2.093177 17 O 3.188618 4.969579 6.060918 3.942955 2.947233 18 S 2.709454 4.162438 5.593345 3.130501 2.785689 19 O 3.341833 3.828615 5.090980 3.484932 3.789026 16 17 18 19 16 H 0.000000 17 O 2.444233 0.000000 18 S 3.262343 1.414574 0.000000 19 O 4.465194 2.621582 1.410815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5318021 0.7453834 0.6445618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6696922497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000513 0.000262 -0.000291 Rot= 1.000000 0.000019 -0.000040 -0.000089 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) = -0.111498966517E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.34D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-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 -0.000226929 -0.000089520 -0.000021008 2 6 -0.000609264 0.000061325 -0.000313393 3 6 -0.000568300 0.000218167 -0.000292949 4 6 -0.000346552 0.000239367 -0.000220813 5 6 0.000014964 0.000067333 0.000062924 6 6 0.000097347 -0.000110163 0.000224913 7 1 -0.000091005 0.000024671 -0.000063151 8 1 -0.000015804 -0.000018208 0.000001776 9 1 -0.000075520 -0.000000342 -0.000047965 10 6 -0.000782016 0.000364343 -0.000413725 11 6 -0.000513528 0.000441756 -0.000499465 12 1 0.000019369 0.000009813 0.000015584 13 1 0.000040283 -0.000013047 0.000039542 14 1 -0.000038246 0.000044203 -0.000053209 15 1 -0.000051201 0.000046051 -0.000038179 16 1 -0.000059818 0.000037227 -0.000022595 17 8 0.001688477 -0.000345136 0.000280364 18 16 0.001280398 -0.000699409 0.000981721 19 8 0.000237346 -0.000278431 0.000379629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688477 RMS 0.000405723 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005880623 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.25071 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848430 0.140609 0.763270 2 6 0 -2.075818 1.195427 0.438914 3 6 0 -0.901018 1.064870 -0.437314 4 6 0 -0.589113 -0.289263 -0.962174 5 6 0 -1.477768 -1.389074 -0.553205 6 6 0 -2.541275 -1.188053 0.249433 7 1 0 -0.339312 3.123865 -0.302178 8 1 0 -3.715070 0.238204 1.414535 9 1 0 -2.287612 2.195362 0.819128 10 6 0 -0.140538 2.141187 -0.706932 11 6 0 0.468761 -0.535915 -1.760484 12 1 0 -1.232545 -2.380022 -0.935550 13 1 0 -3.201005 -2.003273 0.544920 14 1 0 0.704126 -1.520719 -2.137186 15 1 0 1.111781 0.234136 -2.162355 16 1 0 0.747639 2.116281 -1.324363 17 8 0 2.025156 1.088905 0.520343 18 16 0 2.130540 -0.315158 0.391578 19 8 0 1.814868 -1.440312 1.181283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347136 0.000000 3 C 2.467402 1.471386 0.000000 4 C 2.875145 2.525400 1.485409 0.000000 5 C 2.439620 2.832244 2.523472 1.471920 0.000000 6 C 1.457297 2.435884 2.870144 2.467135 1.347473 7 H 4.041122 2.698804 2.138513 3.485318 4.661085 8 H 1.088456 2.134305 3.468661 3.962143 3.394931 9 H 2.130645 1.090546 2.186162 3.497328 3.922668 10 C 3.673756 2.439823 1.345170 2.484644 3.778169 11 C 4.222650 3.782827 2.487888 1.348048 2.444254 12 H 3.442477 3.922256 3.496488 2.187690 1.090092 13 H 2.183624 3.392486 3.958311 3.468594 2.133698 14 H 4.877838 4.662814 3.485875 2.137663 2.699442 15 H 4.924561 4.225100 2.777993 2.146491 3.453975 16 H 4.603607 3.453843 2.147182 2.775739 4.223107 17 O 4.970927 4.103165 3.078990 3.306298 4.423048 18 S 5.013583 4.469626 3.432475 3.038063 3.881469 19 O 4.941699 4.757696 4.033835 3.420299 3.721898 6 7 8 9 10 6 C 0.000000 7 H 4.872941 0.000000 8 H 2.183911 4.761290 0.000000 9 H 3.440406 2.432143 2.494517 0.000000 10 C 4.214500 1.081200 4.571570 2.634715 0.000000 11 C 3.677685 4.021645 5.308903 4.659600 2.940764 12 H 2.130199 5.611755 4.305919 5.012604 4.656831 13 H 1.089560 5.932488 2.458599 4.305579 5.301900 14 H 4.042184 5.101782 5.936146 5.612446 4.021025 15 H 4.602626 3.730478 6.007716 4.928643 2.706179 16 H 4.920611 1.800431 5.562779 3.716660 1.081989 17 O 5.109816 3.226191 5.871411 4.462453 2.702541 18 S 4.754788 4.290495 5.960185 5.099567 3.521101 19 O 4.461834 5.260500 5.783774 5.493599 4.496232 11 12 13 14 15 11 C 0.000000 12 H 2.641153 0.000000 13 H 4.575502 2.491700 0.000000 14 H 1.080343 2.435781 4.761996 0.000000 15 H 1.080719 3.719508 5.561966 1.801758 0.000000 16 H 2.702243 4.928392 6.004726 3.726975 2.092199 17 O 3.203837 4.976514 6.072473 3.951926 2.960025 18 S 2.727932 4.163565 5.594517 3.143673 2.803956 19 O 3.359156 3.827631 5.087324 3.500350 3.805000 16 17 18 19 16 H 0.000000 17 O 2.467891 0.000000 18 S 3.281580 1.413888 0.000000 19 O 4.479575 2.622594 1.410409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5266002 0.7409966 0.6412029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2906328104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000517 0.000267 -0.000276 Rot= 1.000000 0.000017 -0.000036 -0.000091 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) = -0.113444555174E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.10D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 -0.000228870 -0.000080085 -0.000042433 2 6 -0.000576487 0.000055022 -0.000294535 3 6 -0.000524648 0.000201079 -0.000256979 4 6 -0.000310612 0.000221843 -0.000184129 5 6 0.000027485 0.000063892 0.000073151 6 6 0.000085008 -0.000096726 0.000199585 7 1 -0.000081917 0.000021941 -0.000052854 8 1 -0.000017588 -0.000016605 -0.000002072 9 1 -0.000071252 -0.000001898 -0.000045619 10 6 -0.000710213 0.000332048 -0.000346622 11 6 -0.000449845 0.000407951 -0.000419911 12 1 0.000020149 0.000010085 0.000017058 13 1 0.000037125 -0.000010633 0.000034897 14 1 -0.000031768 0.000040398 -0.000043709 15 1 -0.000047028 0.000042789 -0.000034371 16 1 -0.000055213 0.000035047 -0.000019356 17 8 0.001547254 -0.000335113 0.000225804 18 16 0.001172570 -0.000657644 0.000829824 19 8 0.000215850 -0.000233391 0.000362270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547254 RMS 0.000367825 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006200126 at pt 95 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.51639 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852695 0.139176 0.762493 2 6 0 -2.085541 1.196589 0.433859 3 6 0 -0.909697 1.068520 -0.441573 4 6 0 -0.594033 -0.285474 -0.965253 5 6 0 -1.477284 -1.388112 -0.551774 6 6 0 -2.539847 -1.189809 0.252676 7 1 0 -0.355912 3.129938 -0.311739 8 1 0 -3.719364 0.234818 1.414039 9 1 0 -2.302192 2.196876 0.810368 10 6 0 -0.152655 2.146651 -0.712622 11 6 0 0.461246 -0.528989 -1.767407 12 1 0 -1.228343 -2.378972 -0.931971 13 1 0 -3.194897 -2.007258 0.552330 14 1 0 0.698314 -1.512824 -2.145385 15 1 0 1.103026 0.242753 -2.167883 16 1 0 0.737539 2.122505 -1.327138 17 8 0 2.044716 1.084966 0.523006 18 16 0 2.137967 -0.319554 0.396601 19 8 0 1.817592 -1.443175 1.185948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467528 1.471527 0.000000 4 C 2.875237 2.525593 1.485659 0.000000 5 C 2.439604 2.832337 2.523755 1.472042 0.000000 6 C 1.457391 2.436004 2.870438 2.467258 1.347407 7 H 4.041356 2.699143 2.138453 3.485516 4.661317 8 H 1.088474 2.134276 3.468801 3.962251 3.394886 9 H 2.130604 1.090537 2.186227 3.497528 3.922761 10 C 3.673708 2.439894 1.344971 2.484727 3.778236 11 C 4.222445 3.782766 2.487842 1.347725 2.444126 12 H 3.442499 3.922361 3.496744 2.187736 1.090102 13 H 2.183678 3.392542 3.958584 3.468730 2.133678 14 H 4.877963 4.662967 3.485973 2.137582 2.699698 15 H 4.923978 4.224431 2.777245 2.146008 3.453914 16 H 4.603252 3.453724 2.146741 2.775321 4.222685 17 O 4.993647 4.132727 3.107932 3.325059 4.435736 18 S 5.025039 4.487549 3.452179 3.052808 3.887322 19 O 4.949215 4.771629 4.049141 3.432765 3.725442 6 7 8 9 10 6 C 0.000000 7 H 4.873228 0.000000 8 H 2.183939 4.761601 0.000000 9 H 3.440513 2.432641 2.494487 0.000000 10 C 4.214551 1.081145 4.571565 2.634869 0.000000 11 C 3.677495 4.021749 5.308719 4.659598 2.940832 12 H 2.130150 5.611944 4.305908 5.012712 4.656874 13 H 1.089544 5.932726 2.458559 4.305606 5.301914 14 H 4.042365 5.101851 5.936298 5.612610 4.021033 15 H 4.602375 3.729558 6.007135 4.927889 2.705429 16 H 4.920213 1.800442 5.562499 3.716777 1.081970 17 O 5.125026 3.262166 5.894176 4.496058 2.735396 18 S 4.760252 4.315110 5.970832 5.120414 3.543938 19 O 4.463459 5.280204 5.790127 5.510323 4.513679 11 12 13 14 15 11 C 0.000000 12 H 2.641041 0.000000 13 H 4.575351 2.491717 0.000000 14 H 1.080277 2.436102 4.762270 0.000000 15 H 1.080671 3.719704 5.561856 1.801762 0.000000 16 H 2.701962 4.927894 6.004281 3.726484 2.091387 17 O 3.218419 4.982844 6.084098 3.960002 2.972706 18 S 2.745576 4.163934 5.595716 3.155660 2.822033 19 O 3.376050 3.826097 5.083769 3.515027 3.821144 16 17 18 19 16 H 0.000000 17 O 2.491632 0.000000 18 S 3.300929 1.413276 0.000000 19 O 4.494018 2.623466 1.410047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5218086 0.7366268 0.6377921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9177855378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000521 0.000271 -0.000262 Rot= 1.000000 0.000016 -0.000031 -0.000093 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) = -0.115211420800E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229677 -0.000071969 -0.000060935 2 6 -0.000543726 0.000049197 -0.000275859 3 6 -0.000483058 0.000185016 -0.000223758 4 6 -0.000277022 0.000204880 -0.000150727 5 6 0.000038167 0.000060353 0.000082018 6 6 0.000072560 -0.000084163 0.000175921 7 1 -0.000073949 0.000019446 -0.000044370 8 1 -0.000019027 -0.000015214 -0.000005447 9 1 -0.000066921 -0.000003331 -0.000043208 10 6 -0.000645351 0.000302773 -0.000288893 11 6 -0.000394163 0.000376198 -0.000351430 12 1 0.000020661 0.000010469 0.000018403 13 1 0.000033889 -0.000008453 0.000030598 14 1 -0.000026309 0.000037004 -0.000035690 15 1 -0.000043213 0.000039538 -0.000030701 16 1 -0.000050854 0.000032853 -0.000016136 17 8 0.001417848 -0.000324297 0.000177186 18 16 0.001073263 -0.000615527 0.000700154 19 8 0.000196883 -0.000194771 0.000342873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417848 RMS 0.000333865 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006612427 at pt 95 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.78206 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857385 0.137766 0.761314 2 6 0 -2.095607 1.197751 0.428649 3 6 0 -0.918482 1.072196 -0.445638 4 6 0 -0.598853 -0.281613 -0.968008 5 6 0 -1.476569 -1.387118 -0.550042 6 6 0 -2.538506 -1.191520 0.255797 7 1 0 -0.372432 3.135916 -0.320548 8 1 0 -3.724352 0.231460 1.412774 9 1 0 -2.317296 2.198355 0.801338 10 6 0 -0.164757 2.152145 -0.717828 11 6 0 0.454021 -0.521973 -1.773785 12 1 0 -1.223612 -2.377904 -0.927799 13 1 0 -3.188860 -2.011202 0.559501 14 1 0 0.693021 -1.504891 -2.152754 15 1 0 1.094202 0.251527 -2.173322 16 1 0 0.727332 2.128950 -1.329600 17 8 0 2.064430 1.080843 0.525272 18 16 0 2.145446 -0.324099 0.401254 19 8 0 1.820327 -1.445818 1.190793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.467638 1.471654 0.000000 4 C 2.875309 2.525756 1.485877 0.000000 5 C 2.439586 2.832418 2.524002 1.472149 0.000000 6 C 1.457475 2.436114 2.870696 2.467364 1.347348 7 H 4.041573 2.699465 2.138401 3.485681 4.661504 8 H 1.088490 2.134252 3.468925 3.962337 3.394844 9 H 2.130569 1.090527 2.186290 3.497695 3.922839 10 C 3.673667 2.439971 1.344797 2.484795 3.778278 11 C 4.222249 3.782693 2.487792 1.347439 2.444013 12 H 3.442515 3.922453 3.496966 2.187779 1.090112 13 H 2.183728 3.392595 3.958821 3.468847 2.133661 14 H 4.878063 4.663086 3.486053 2.137515 2.699941 15 H 4.923420 4.223799 2.776560 2.145566 3.453847 16 H 4.602926 3.453629 2.146350 2.774946 4.222277 17 O 5.016908 4.162801 3.136958 3.343538 4.448124 18 S 5.036991 4.505919 3.471962 3.067223 3.892809 19 O 4.957134 4.785798 4.064403 3.445029 3.728736 6 7 8 9 10 6 C 0.000000 7 H 4.873474 0.000000 8 H 2.183964 4.761894 0.000000 9 H 3.440610 2.433134 2.494461 0.000000 10 C 4.214585 1.081095 4.571566 2.635038 0.000000 11 C 3.677324 4.021825 5.308542 4.659574 2.940890 12 H 2.130106 5.612082 4.305898 5.012803 4.656888 13 H 1.089530 5.932923 2.458527 4.305633 5.301908 14 H 4.042535 5.101888 5.936421 5.612727 4.021034 15 H 4.602127 3.728738 6.006575 4.927175 2.704772 16 H 4.919827 1.800457 5.562245 3.716916 1.081954 17 O 5.140357 3.298035 5.917694 4.530404 2.768079 18 S 4.765814 4.339633 5.982169 5.141877 3.566674 19 O 4.465233 5.299493 5.797068 5.527349 4.530864 11 12 13 14 15 11 C 0.000000 12 H 2.640951 0.000000 13 H 4.575217 2.491733 0.000000 14 H 1.080217 2.436421 4.762529 0.000000 15 H 1.080631 3.719878 5.561734 1.801770 0.000000 16 H 2.701738 4.927408 6.003842 3.726065 2.090736 17 O 3.232352 4.988543 6.095816 3.967192 2.985217 18 S 2.762401 4.163537 5.596979 3.166507 2.839876 19 O 3.392492 3.823974 5.080369 3.528969 3.837383 16 17 18 19 16 H 0.000000 17 O 2.515335 0.000000 18 S 3.320294 1.412730 0.000000 19 O 4.508434 2.624217 1.409726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5174347 0.7322793 0.6343343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5516029291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000525 0.000276 -0.000247 Rot= 1.000000 0.000014 -0.000026 -0.000094 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) = -0.116817921010E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.10D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229114 -0.000065064 -0.000076424 2 6 -0.000511600 0.000043906 -0.000258033 3 6 -0.000443899 0.000169932 -0.000193588 4 6 -0.000246250 0.000188660 -0.000120976 5 6 0.000046702 0.000056891 0.000089192 6 6 0.000060588 -0.000072566 0.000154363 7 1 -0.000066853 0.000017147 -0.000037314 8 1 -0.000020076 -0.000014020 -0.000008349 9 1 -0.000062628 -0.000004639 -0.000040870 10 6 -0.000586209 0.000275947 -0.000238875 11 6 -0.000345494 0.000346428 -0.000292579 12 1 0.000020857 0.000010974 0.000019550 13 1 0.000030705 -0.000006504 0.000026717 14 1 -0.000021719 0.000033970 -0.000028930 15 1 -0.000039724 0.000036334 -0.000027213 16 1 -0.000046703 0.000030645 -0.000012948 17 8 0.001298899 -0.000312846 0.000134038 18 16 0.000982293 -0.000573533 0.000590067 19 8 0.000180226 -0.000161663 0.000322173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298899 RMS 0.000303399 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007130854 at pt 95 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.04774 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862504 0.136382 0.759722 2 6 0 -2.106002 1.198908 0.423288 3 6 0 -0.927347 1.075888 -0.449493 4 6 0 -0.603557 -0.277694 -0.970424 5 6 0 -1.475630 -1.386092 -0.548002 6 6 0 -2.537274 -1.193181 0.258784 7 1 0 -0.388875 3.141803 -0.328644 8 1 0 -3.730043 0.228132 1.410724 9 1 0 -2.332890 2.199791 0.792048 10 6 0 -0.176819 2.157657 -0.722539 11 6 0 0.447082 -0.514883 -1.779625 12 1 0 -1.218363 -2.376817 -0.923024 13 1 0 -3.182938 -2.015089 0.566408 14 1 0 0.688224 -1.496934 -2.159327 15 1 0 1.085339 0.260432 -2.178634 16 1 0 0.717087 2.135574 -1.331672 17 8 0 2.084268 1.076546 0.527118 18 16 0 2.152968 -0.328775 0.405552 19 8 0 1.823078 -1.448247 1.195789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467733 1.471770 0.000000 4 C 2.875362 2.525891 1.486066 0.000000 5 C 2.439567 2.832489 2.524216 1.472243 0.000000 6 C 1.457550 2.436215 2.870922 2.467454 1.347295 7 H 4.041774 2.699772 2.138355 3.485818 4.661651 8 H 1.088506 2.134231 3.469034 3.962404 3.394806 9 H 2.130538 1.090518 2.186351 3.497832 3.922905 10 C 3.673629 2.440055 1.344645 2.484851 3.778297 11 C 4.222060 3.782611 2.487742 1.347185 2.443915 12 H 3.442529 3.922533 3.497155 2.187819 1.090121 13 H 2.183775 3.392646 3.959025 3.468948 2.133646 14 H 4.878139 4.663171 3.486118 2.137460 2.700170 15 H 4.922884 4.223197 2.775933 2.145161 3.453775 16 H 4.602626 3.453557 2.146004 2.774609 4.221880 17 O 5.040691 4.193342 3.166006 3.361696 4.460195 18 S 5.049432 4.524705 3.491779 3.081290 3.897936 19 O 4.965468 4.800193 4.079589 3.457055 3.731775 6 7 8 9 10 6 C 0.000000 7 H 4.873682 0.000000 8 H 2.183987 4.762172 0.000000 9 H 3.440698 2.433625 2.494441 0.000000 10 C 4.214600 1.081049 4.571572 2.635221 0.000000 11 C 3.677170 4.021881 5.308368 4.659528 2.940944 12 H 2.130068 5.612175 4.305889 5.012882 4.656872 13 H 1.089517 5.933080 2.458502 4.305659 5.301881 14 H 4.042692 5.101905 5.936514 5.612800 4.021031 15 H 4.601882 3.728012 6.006033 4.926495 2.704203 16 H 4.919453 1.800476 5.562016 3.717077 1.081941 17 O 5.155803 3.333774 5.941950 4.565429 2.800528 18 S 4.771489 4.364049 5.994192 5.163908 3.589267 19 O 4.467180 5.318382 5.804618 5.544659 4.547759 11 12 13 14 15 11 C 0.000000 12 H 2.640884 0.000000 13 H 4.575099 2.491748 0.000000 14 H 1.080161 2.436742 4.762773 0.000000 15 H 1.080599 3.720038 5.561604 1.801780 0.000000 16 H 2.701571 4.926929 6.003407 3.725716 2.090242 17 O 3.245626 4.993596 6.107635 3.973503 2.997499 18 S 2.778431 4.162387 5.598341 3.176267 2.857449 19 O 3.408463 3.821253 5.077166 3.542184 3.853644 16 17 18 19 16 H 0.000000 17 O 2.538863 0.000000 18 S 3.339568 1.412241 0.000000 19 O 4.522725 2.624866 1.409440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5134836 0.7279579 0.6308345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1924807746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000528 0.000279 -0.000233 Rot= 1.000000 0.000013 -0.000021 -0.000096 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) = -0.118280199683E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.90D-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 -0.000227088 -0.000059209 -0.000089008 2 6 -0.000480515 0.000039146 -0.000241459 3 6 -0.000407337 0.000155768 -0.000166518 4 6 -0.000218476 0.000173279 -0.000094945 5 6 0.000053004 0.000053595 0.000094600 6 6 0.000049454 -0.000061963 0.000135063 7 1 -0.000060437 0.000015020 -0.000031368 8 1 -0.000020728 -0.000013002 -0.000010808 9 1 -0.000058441 -0.000005837 -0.000038695 10 6 -0.000531783 0.000251159 -0.000195143 11 6 -0.000302962 0.000318516 -0.000242125 12 1 0.000020726 0.000011592 0.000020467 13 1 0.000027667 -0.000004763 0.000023278 14 1 -0.000017871 0.000031244 -0.000023232 15 1 -0.000036533 0.000033199 -0.000023916 16 1 -0.000042733 0.000028428 -0.000009794 17 8 0.001189119 -0.000300868 0.000095901 18 16 0.000899288 -0.000532111 0.000496875 19 8 0.000165647 -0.000133191 0.000300828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189119 RMS 0.000275997 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007772626 at pt 143 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.31342 # 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 -2.868052 0.135024 0.757715 2 6 0 -2.116713 1.200056 0.417774 3 6 0 -0.936272 1.079588 -0.453126 4 6 0 -0.608136 -0.273729 -0.972493 5 6 0 -1.474479 -1.385035 -0.545654 6 6 0 -2.536164 -1.194789 0.261632 7 1 0 -0.405226 3.147598 -0.336046 8 1 0 -3.736437 0.224839 1.407883 9 1 0 -2.348954 2.201181 0.782492 10 6 0 -0.188811 2.163170 -0.726737 11 6 0 0.440420 -0.507739 -1.784937 12 1 0 -1.212619 -2.375708 -0.917650 13 1 0 -3.177158 -2.018906 0.573043 14 1 0 0.683896 -1.488965 -2.165135 15 1 0 1.076461 0.269442 -2.183785 16 1 0 0.706881 2.142332 -1.333265 17 8 0 2.104196 1.072089 0.528520 18 16 0 2.160532 -0.333562 0.409513 19 8 0 1.825853 -1.450469 1.200909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346982 0.000000 3 C 2.467814 1.471876 0.000000 4 C 2.875399 2.526003 1.486231 0.000000 5 C 2.439549 2.832552 2.524400 1.472325 0.000000 6 C 1.457618 2.436309 2.871119 2.467531 1.347249 7 H 4.041958 2.700065 2.138313 3.485931 4.661759 8 H 1.088521 2.134214 3.469131 3.962452 3.394769 9 H 2.130512 1.090508 2.186411 3.497943 3.922962 10 C 3.673595 2.440144 1.344511 2.484896 3.778292 11 C 4.221872 3.782515 2.487691 1.346957 2.443830 12 H 3.442540 3.922604 3.497316 2.187857 1.090130 13 H 2.183819 3.392693 3.959199 3.469035 2.133634 14 H 4.878189 4.663224 3.486170 2.137414 2.700389 15 H 4.922364 4.222619 2.775358 2.144791 3.453702 16 H 4.602350 3.453507 2.145699 2.774307 4.221490 17 O 5.064965 4.224301 3.195017 3.379499 4.471937 18 S 5.062358 4.543883 3.511600 3.095002 3.902722 19 O 4.974229 4.814812 4.094674 3.468817 3.734562 6 7 8 9 10 6 C 0.000000 7 H 4.873853 0.000000 8 H 2.184008 4.762434 0.000000 9 H 3.440779 2.434114 2.494425 0.000000 10 C 4.214597 1.081006 4.571584 2.635419 0.000000 11 C 3.677028 4.021926 5.308192 4.659457 2.940998 12 H 2.130034 5.612223 4.305880 5.012948 4.656827 13 H 1.089504 5.933196 2.458483 4.305686 5.301830 14 H 4.042836 5.101908 5.936575 5.612830 4.021031 15 H 4.601640 3.727374 6.005502 4.925838 2.703720 16 H 4.919087 1.800496 5.561812 3.717260 1.081931 17 O 5.171355 3.369334 5.966918 4.601076 2.832668 18 S 4.777293 4.388330 6.006896 5.186472 3.611667 19 O 4.469318 5.336868 5.812794 5.562251 4.564326 11 12 13 14 15 11 C 0.000000 12 H 2.640839 0.000000 13 H 4.574994 2.491764 0.000000 14 H 1.080109 2.437068 4.763003 0.000000 15 H 1.080573 3.720188 5.561467 1.801791 0.000000 16 H 2.701460 4.926449 6.002972 3.725433 2.089902 17 O 3.258234 4.997997 6.119554 3.978947 3.009498 18 S 2.793695 4.160513 5.599827 3.184999 2.874720 19 O 3.423951 3.817940 5.074196 3.554686 3.869862 16 17 18 19 16 H 0.000000 17 O 2.562060 0.000000 18 S 3.358634 1.411804 0.000000 19 O 4.536778 2.625429 1.409184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5099589 0.7236651 0.6272978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8407583448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000531 0.000282 -0.000217 Rot= 1.000000 0.000011 -0.000015 -0.000097 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) = -0.119612341653E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=8.17D-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 -0.000223678 -0.000054235 -0.000098978 2 6 -0.000450706 0.000034884 -0.000226313 3 6 -0.000373342 0.000142443 -0.000142392 4 6 -0.000193662 0.000158746 -0.000072475 5 6 0.000057150 0.000050494 0.000098337 6 6 0.000039338 -0.000052305 0.000118003 7 1 -0.000054562 0.000013047 -0.000026291 8 1 -0.000020992 -0.000012138 -0.000012868 9 1 -0.000054393 -0.000006953 -0.000036732 10 6 -0.000481309 0.000228110 -0.000156526 11 6 -0.000265815 0.000292320 -0.000198973 12 1 0.000020285 0.000012300 0.000021147 13 1 0.000024827 -0.000003202 0.000020268 14 1 -0.000014661 0.000028778 -0.000018440 15 1 -0.000033610 0.000030155 -0.000020844 16 1 -0.000038928 0.000026219 -0.000006664 17 8 0.001087385 -0.000288452 0.000062319 18 16 0.000823757 -0.000491649 0.000418031 19 8 0.000152916 -0.000108561 0.000279392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087385 RMS 0.000251267 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008553472 at pt 143 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.57910 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874027 0.133695 0.755289 2 6 0 -2.127734 1.201194 0.412095 3 6 0 -0.945238 1.083286 -0.456528 4 6 0 -0.612588 -0.269732 -0.974214 5 6 0 -1.473133 -1.383947 -0.543004 6 6 0 -2.535190 -1.196340 0.264342 7 1 0 -0.421455 3.153292 -0.342756 8 1 0 -3.743531 0.221581 1.404249 9 1 0 -2.365475 2.202526 0.772649 10 6 0 -0.200693 2.168664 -0.730392 11 6 0 0.434022 -0.500557 -1.789733 12 1 0 -1.206409 -2.374571 -0.911684 13 1 0 -3.171545 -2.022645 0.579409 14 1 0 0.680008 -1.480996 -2.170211 15 1 0 1.067590 0.278529 -2.188745 16 1 0 0.696803 2.149178 -1.334278 17 8 0 2.124179 1.067484 0.529453 18 16 0 2.168137 -0.338439 0.413155 19 8 0 1.828663 -1.452487 1.206129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467884 1.471973 0.000000 4 C 2.875421 2.526092 1.486375 0.000000 5 C 2.439530 2.832608 2.524557 1.472398 0.000000 6 C 1.457681 2.436395 2.871288 2.467595 1.347208 7 H 4.042125 2.700347 2.138274 3.486023 4.661830 8 H 1.088535 2.134201 3.469217 3.962484 3.394734 9 H 2.130490 1.090498 2.186469 3.498028 3.923010 10 C 3.673563 2.440238 1.344394 2.484930 3.778262 11 C 4.221683 3.782406 2.487640 1.346753 2.443757 12 H 3.442549 3.922668 3.497449 2.187894 1.090138 13 H 2.183861 3.392738 3.959345 3.469108 2.133624 14 H 4.878212 4.663246 3.486212 2.137376 2.700599 15 H 4.921856 4.222058 2.774831 2.144452 3.453631 16 H 4.602097 3.453476 2.145430 2.774035 4.221102 17 O 5.089699 4.255634 3.223931 3.396919 4.483340 18 S 5.075765 4.563440 3.531396 3.108367 3.907195 19 O 4.983425 4.829657 4.109635 3.480304 3.737114 6 7 8 9 10 6 C 0.000000 7 H 4.873986 0.000000 8 H 2.184027 4.762682 0.000000 9 H 3.440853 2.434604 2.494414 0.000000 10 C 4.214573 1.080967 4.571600 2.635633 0.000000 11 C 3.676895 4.021964 5.308009 4.659361 2.941056 12 H 2.130005 5.612227 4.305872 5.013006 4.656749 13 H 1.089493 5.933270 2.458470 4.305712 5.301755 14 H 4.042966 5.101905 5.936601 5.612818 4.021036 15 H 4.601402 3.726821 6.004976 4.925196 2.703321 16 H 4.918724 1.800517 5.561630 3.717464 1.081923 17 O 5.186994 3.404643 5.992566 4.637291 2.864409 18 S 4.783244 4.412434 6.020275 5.209548 3.633817 19 O 4.471665 5.354929 5.821606 5.580127 4.580517 11 12 13 14 15 11 C 0.000000 12 H 2.640816 0.000000 13 H 4.574899 2.491780 0.000000 14 H 1.080061 2.437404 4.763219 0.000000 15 H 1.080553 3.720336 5.561326 1.801803 0.000000 16 H 2.701405 4.925962 6.002534 3.725215 2.089718 17 O 3.270170 5.001744 6.131565 3.983537 3.021164 18 S 2.808230 4.157956 5.601464 3.192764 2.891667 19 O 3.438951 3.814058 5.071483 3.566496 3.885978 16 17 18 19 16 H 0.000000 17 O 2.584755 0.000000 18 S 3.377364 1.411410 0.000000 19 O 4.550468 2.625924 1.408954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5068642 0.7194024 0.6237291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4967269449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000533 0.000283 -0.000201 Rot= 1.000000 0.000009 -0.000010 -0.000097 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) = -0.120826621618E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219044 -0.000049970 -0.000106688 2 6 -0.000422263 0.000031075 -0.000212637 3 6 -0.000341816 0.000129906 -0.000120929 4 6 -0.000171649 0.000145046 -0.000053289 5 6 0.000059347 0.000047563 0.000100620 6 6 0.000030271 -0.000043524 0.000103015 7 1 -0.000049129 0.000011216 -0.000021901 8 1 -0.000020916 -0.000011406 -0.000014595 9 1 -0.000050494 -0.000008022 -0.000035001 10 6 -0.000434185 0.000206558 -0.000122062 11 6 -0.000233411 0.000267709 -0.000162175 12 1 0.000019571 0.000013073 0.000021618 13 1 0.000022201 -0.000001793 0.000017653 14 1 -0.000011995 0.000026537 -0.000014418 15 1 -0.000030932 0.000027223 -0.000018015 16 1 -0.000035300 0.000024032 -0.000003570 17 8 0.000992797 -0.000275654 0.000032830 18 16 0.000755107 -0.000452484 0.000351270 19 8 0.000141841 -0.000087084 0.000258275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992797 RMS 0.000228869 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009500147 at pt 143 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.84478 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880429 0.132395 0.752442 2 6 0 -2.139061 1.202322 0.406235 3 6 0 -0.954227 1.086972 -0.459692 4 6 0 -0.616914 -0.265712 -0.975590 5 6 0 -1.471611 -1.382829 -0.540055 6 6 0 -2.534363 -1.197831 0.266917 7 1 0 -0.437522 3.158871 -0.348757 8 1 0 -3.751321 0.218363 1.399818 9 1 0 -2.382450 2.203827 0.762483 10 6 0 -0.212421 2.174118 -0.733465 11 6 0 0.427875 -0.493359 -1.794029 12 1 0 -1.199770 -2.373402 -0.905138 13 1 0 -3.166116 -2.026295 0.585518 14 1 0 0.676526 -1.473043 -2.174591 15 1 0 1.058742 0.287664 -2.193494 16 1 0 0.686946 2.156059 -1.334596 17 8 0 2.144177 1.062746 0.529895 18 16 0 2.175789 -0.343391 0.416494 19 8 0 1.831519 -1.454301 1.211432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467943 1.472062 0.000000 4 C 2.875428 2.526162 1.486501 0.000000 5 C 2.439513 2.832659 2.524689 1.472463 0.000000 6 C 1.457738 2.436475 2.871431 2.467647 1.347171 7 H 4.042276 2.700618 2.138238 3.486097 4.661864 8 H 1.088549 2.134190 3.469293 3.962499 3.394702 9 H 2.130473 1.090488 2.186527 3.498091 3.923052 10 C 3.673530 2.440337 1.344290 2.484957 3.778205 11 C 4.221488 3.782282 2.487590 1.346570 2.443697 12 H 3.442558 3.922724 3.497556 2.187931 1.090146 13 H 2.183901 3.392780 3.959463 3.469171 2.133615 14 H 4.878205 4.663236 3.486246 2.137344 2.700803 15 H 4.921353 4.221508 2.774348 2.144140 3.453562 16 H 4.601860 3.453465 2.145193 2.773790 4.220710 17 O 5.114856 4.287295 3.252688 3.413929 4.494391 18 S 5.089654 4.583368 3.551147 3.121398 3.911386 19 O 4.993069 4.844739 4.124452 3.491509 3.739450 6 7 8 9 10 6 C 0.000000 7 H 4.874080 0.000000 8 H 2.184046 4.762917 0.000000 9 H 3.440922 2.435100 2.494409 0.000000 10 C 4.214525 1.080930 4.571618 2.635862 0.000000 11 C 3.676770 4.022003 5.307814 4.659237 2.941123 12 H 2.129981 5.612186 4.305866 5.013055 4.656637 13 H 1.089482 5.933300 2.458463 4.305739 5.301651 14 H 4.043082 5.101902 5.936589 5.612763 4.021051 15 H 4.601165 3.726350 6.004448 4.924559 2.703007 16 H 4.918359 1.800538 5.561466 3.717689 1.081917 17 O 5.202702 3.439613 6.018858 4.674025 2.895648 18 S 4.789361 4.436310 6.034329 5.233122 3.655654 19 O 4.474239 5.372532 5.831072 5.598303 4.596275 11 12 13 14 15 11 C 0.000000 12 H 2.640818 0.000000 13 H 4.574813 2.491798 0.000000 14 H 1.080017 2.437754 4.763422 0.000000 15 H 1.080538 3.720485 5.561182 1.801815 0.000000 16 H 2.701409 4.925459 6.002084 3.725062 2.089698 17 O 3.281430 5.004839 6.143654 3.987288 3.032452 18 S 2.822075 4.154763 5.603275 3.199629 2.908274 19 O 3.453466 3.809636 5.069054 3.577640 3.901941 16 17 18 19 16 H 0.000000 17 O 2.606757 0.000000 18 S 3.395618 1.411057 0.000000 19 O 4.563662 2.626362 1.408748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5042035 0.7151706 0.6201333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1606507408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000534 0.000284 -0.000184 Rot= 1.000000 0.000008 -0.000005 -0.000098 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) = -0.121933800293E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.25D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213447 -0.000046322 -0.000112561 2 6 -0.000395190 0.000027685 -0.000200369 3 6 -0.000312575 0.000118108 -0.000101795 4 6 -0.000152188 0.000132111 -0.000036996 5 6 0.000059879 0.000044771 0.000101717 6 6 0.000022165 -0.000035502 0.000089878 7 1 -0.000044058 0.000009518 -0.000018054 8 1 -0.000020540 -0.000010787 -0.000016056 9 1 -0.000046741 -0.000009068 -0.000033506 10 6 -0.000390009 0.000186330 -0.000091030 11 6 -0.000205206 0.000244582 -0.000130919 12 1 0.000018626 0.000013895 0.000021916 13 1 0.000019793 -0.000000514 0.000015391 14 1 -0.000009801 0.000024484 -0.000011060 15 1 -0.000028481 0.000024417 -0.000015437 16 1 -0.000031869 0.000021882 -0.000000508 17 8 0.000904660 -0.000262524 0.000006984 18 16 0.000692740 -0.000414847 0.000294600 19 8 0.000132243 -0.000068218 0.000237806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904660 RMS 0.000208521 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010637179 at pt 143 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.11045 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887260 0.131128 0.749165 2 6 0 -2.150693 1.203439 0.400173 3 6 0 -0.963222 1.090634 -0.462611 4 6 0 -0.621118 -0.261684 -0.976623 5 6 0 -1.469934 -1.381681 -0.536812 6 6 0 -2.533696 -1.199261 0.269362 7 1 0 -0.453372 3.164320 -0.354018 8 1 0 -3.759809 0.215190 1.394578 9 1 0 -2.399875 2.205088 0.751955 10 6 0 -0.223941 2.179505 -0.735905 11 6 0 0.421960 -0.486162 -1.797842 12 1 0 -1.192735 -2.372199 -0.898016 13 1 0 -3.160891 -2.029850 0.591385 14 1 0 0.673413 -1.465121 -2.178311 15 1 0 1.049927 0.296818 -2.198015 16 1 0 0.677411 2.162925 -1.334092 17 8 0 2.164147 1.057890 0.529819 18 16 0 2.183493 -0.348397 0.419543 19 8 0 1.834437 -1.455908 1.216802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467990 1.472144 0.000000 4 C 2.875421 2.526213 1.486610 0.000000 5 C 2.439496 2.832705 2.524798 1.472520 0.000000 6 C 1.457791 2.436549 2.871549 2.467688 1.347139 7 H 4.042410 2.700880 2.138203 3.486155 4.661860 8 H 1.088561 2.134182 3.469359 3.962497 3.394671 9 H 2.130460 1.090478 2.186583 3.498131 3.923088 10 C 3.673493 2.440441 1.344198 2.484975 3.778119 11 C 4.221283 3.782138 2.487541 1.346403 2.443647 12 H 3.442567 3.922775 3.497638 2.187967 1.090153 13 H 2.183940 3.392819 3.959555 3.469223 2.133609 14 H 4.878167 4.663193 3.486271 2.137317 2.701003 15 H 4.920850 4.220960 2.773903 2.143854 3.453498 16 H 4.601634 3.453471 2.144986 2.773570 4.220305 17 O 5.140400 4.319240 3.281223 3.430502 4.505080 18 S 5.104031 4.603666 3.570830 3.134110 3.915331 19 O 5.003177 4.860069 4.139106 3.502433 3.741595 6 7 8 9 10 6 C 0.000000 7 H 4.874135 0.000000 8 H 2.184064 4.763138 0.000000 9 H 3.440988 2.435605 2.494410 0.000000 10 C 4.214451 1.080896 4.571636 2.636109 0.000000 11 C 3.676648 4.022046 5.307601 4.659082 2.941204 12 H 2.129960 5.612097 4.305861 5.013097 4.656485 13 H 1.089472 5.933282 2.458460 4.305766 5.301513 14 H 4.043183 5.101903 5.936534 5.612663 4.021079 15 H 4.600929 3.725963 6.003910 4.923916 2.702779 16 H 4.917984 1.800558 5.561316 3.717937 1.081914 17 O 5.218457 3.474136 6.045759 4.711231 2.926267 18 S 4.795664 4.459892 6.049063 5.257190 3.677103 19 O 4.477063 5.389624 5.841212 5.616793 4.611530 11 12 13 14 15 11 C 0.000000 12 H 2.640845 0.000000 13 H 4.574734 2.491818 0.000000 14 H 1.079974 2.438125 4.763614 0.000000 15 H 1.080527 3.720642 5.561035 1.801826 0.000000 16 H 2.701478 4.924932 6.001615 3.724975 2.089853 17 O 3.292008 5.007283 6.155806 3.990218 3.043320 18 S 2.835273 4.150982 5.605288 3.205661 2.924531 19 O 3.467502 3.804709 5.066937 3.588154 3.917713 16 17 18 19 16 H 0.000000 17 O 2.627860 0.000000 18 S 3.413247 1.410737 0.000000 19 O 4.576212 2.626754 1.408560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5019831 0.7109696 0.6165149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8327936698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000535 0.000284 -0.000166 Rot= 1.000000 0.000005 0.000001 -0.000098 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) = -0.122943428923E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.54D-09 Max=8.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207155 -0.000043189 -0.000116987 2 6 -0.000369442 0.000024683 -0.000189430 3 6 -0.000285452 0.000107043 -0.000084662 4 6 -0.000135003 0.000119892 -0.000023212 5 6 0.000059016 0.000042074 0.000101906 6 6 0.000014921 -0.000028158 0.000078348 7 1 -0.000039305 0.000007949 -0.000014651 8 1 -0.000019910 -0.000010272 -0.000017319 9 1 -0.000043120 -0.000010116 -0.000032235 10 6 -0.000348474 0.000167270 -0.000062831 11 6 -0.000180730 0.000222844 -0.000104476 12 1 0.000017495 0.000014754 0.000022086 13 1 0.000017576 0.000000657 0.000013429 14 1 -0.000008012 0.000022593 -0.000008268 15 1 -0.000026249 0.000021748 -0.000013118 16 1 -0.000028670 0.000019778 0.000002523 17 8 0.000822480 -0.000249122 -0.000015631 18 16 0.000636064 -0.000378918 0.000246324 19 8 0.000123969 -0.000051511 0.000218205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822480 RMS 0.000189998 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 = 0.000000017 at pt 63 Maximum DWI gradient std dev = 0.011997389 at pt 191 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.37613 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894524 0.129897 0.745446 2 6 0 -2.162630 1.204546 0.393885 3 6 0 -0.972203 1.094262 -0.465272 4 6 0 -0.625204 -0.257661 -0.977317 5 6 0 -1.468122 -1.380507 -0.533274 6 6 0 -2.533203 -1.200626 0.271679 7 1 0 -0.468943 3.169615 -0.358489 8 1 0 -3.769002 0.212071 1.388506 9 1 0 -2.417752 2.206311 0.741014 10 6 0 -0.235192 2.184799 -0.737650 11 6 0 0.416259 -0.478990 -1.801189 12 1 0 -1.185338 -2.370961 -0.890319 13 1 0 -3.155889 -2.033298 0.597022 14 1 0 0.670627 -1.457248 -2.181409 15 1 0 1.041148 0.305957 -2.202299 16 1 0 0.668309 2.169717 -1.332625 17 8 0 2.184042 1.052934 0.529197 18 16 0 2.191255 -0.353440 0.422312 19 8 0 1.837431 -1.457300 1.222227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346897 0.000000 3 C 2.468027 1.472220 0.000000 4 C 2.875400 2.526247 1.486706 0.000000 5 C 2.439481 2.832748 2.524884 1.472572 0.000000 6 C 1.457841 2.436619 2.871642 2.467718 1.347109 7 H 4.042524 2.701137 2.138169 3.486200 4.661815 8 H 1.088573 2.134176 3.469415 3.962478 3.394642 9 H 2.130452 1.090467 2.186639 3.498149 3.923120 10 C 3.673451 2.440550 1.344115 2.484986 3.778001 11 C 4.221063 3.781972 2.487493 1.346252 2.443610 12 H 3.442577 3.922822 3.497694 2.188003 1.090159 13 H 2.183977 3.392854 3.959619 3.469265 2.133603 14 H 4.878095 4.663114 3.486290 2.137294 2.701201 15 H 4.920337 4.220407 2.773494 2.143590 3.453440 16 H 4.601416 3.453493 2.144804 2.773371 4.219881 17 O 5.166294 4.351420 3.309466 3.446608 4.515394 18 S 5.118905 4.624332 3.590420 3.146518 3.919063 19 O 5.013773 4.875660 4.153573 3.513075 3.743576 6 7 8 9 10 6 C 0.000000 7 H 4.874145 0.000000 8 H 2.184082 4.763345 0.000000 9 H 3.441050 2.436128 2.494417 0.000000 10 C 4.214344 1.080864 4.571653 2.636376 0.000000 11 C 3.676529 4.022100 5.307365 4.658890 2.941305 12 H 2.129944 5.611957 4.305858 5.013134 4.656290 13 H 1.089463 5.933211 2.458462 4.305794 5.301336 14 H 4.043269 5.101914 5.936432 5.612513 4.021126 15 H 4.600690 3.725661 6.003353 4.923254 2.702644 16 H 4.917589 1.800578 5.561175 3.718211 1.081914 17 O 5.234238 3.508084 6.073237 4.748858 2.956132 18 S 4.802179 4.483104 6.064487 5.281746 3.698083 19 O 4.480164 5.406141 5.852055 5.635618 4.626204 11 12 13 14 15 11 C 0.000000 12 H 2.640900 0.000000 13 H 4.574662 2.491841 0.000000 14 H 1.079935 2.438523 4.763795 0.000000 15 H 1.080518 3.720810 5.560885 1.801837 0.000000 16 H 2.701617 4.924369 6.001114 3.724959 2.090202 17 O 3.301901 5.009073 6.168006 3.992345 3.053728 18 S 2.847865 4.146659 5.607531 3.210929 2.940432 19 O 3.481072 3.799311 5.065166 3.598078 3.933258 16 17 18 19 16 H 0.000000 17 O 2.647836 0.000000 18 S 3.430086 1.410448 0.000000 19 O 4.587959 2.627109 1.408389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002122 0.7067994 0.6128788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5134525012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000535 0.000282 -0.000147 Rot= 1.000000 0.000003 0.000007 -0.000097 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) = -0.123864133859E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.48D-09 Max=8.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200445 -0.000040529 -0.000120329 2 6 -0.000344954 0.000022062 -0.000179731 3 6 -0.000260266 0.000096724 -0.000069219 4 6 -0.000119838 0.000108341 -0.000011574 5 6 0.000057026 0.000039434 0.000101459 6 6 0.000008403 -0.000021394 0.000068172 7 1 -0.000034836 0.000006506 -0.000011610 8 1 -0.000019062 -0.000009852 -0.000018453 9 1 -0.000039618 -0.000011181 -0.000031179 10 6 -0.000309384 0.000149240 -0.000037011 11 6 -0.000159562 0.000202430 -0.000082196 12 1 0.000016217 0.000015647 0.000022173 13 1 0.000015536 0.000001727 0.000011735 14 1 -0.000006576 0.000020840 -0.000005967 15 1 -0.000024219 0.000019221 -0.000011041 16 1 -0.000025756 0.000017729 0.000005523 17 8 0.000745907 -0.000235493 -0.000035407 18 16 0.000584531 -0.000344858 0.000205045 19 8 0.000116897 -0.000036592 0.000199611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745907 RMS 0.000173127 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013613906 at pt 191 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.64180 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00698 -6.64180 2 -0.00689 -6.37613 3 -0.00679 -6.11045 4 -0.00667 -5.84478 5 -0.00655 -5.57910 6 -0.00642 -5.31342 7 -0.00627 -5.04774 8 -0.00611 -4.78206 9 -0.00594 -4.51639 10 -0.00574 -4.25071 11 -0.00553 -3.98503 12 -0.00529 -3.71936 13 -0.00503 -3.45368 14 -0.00474 -3.18800 15 -0.00442 -2.92232 16 -0.00407 -2.65664 17 -0.00369 -2.39097 18 -0.00327 -2.12529 19 -0.00283 -1.85961 20 -0.00235 -1.59394 21 -0.00185 -1.32826 22 -0.00135 -1.06259 23 -0.00087 -0.79692 24 -0.00045 -0.53127 25 -0.00013 -0.26565 26 0.00000 0.00000 27 -0.00017 0.26558 28 -0.00079 0.53116 29 -0.00204 0.79678 30 -0.00412 1.06244 31 -0.00716 1.32811 32 -0.01120 1.59379 33 -0.01614 1.85947 34 -0.02177 2.12516 35 -0.02783 2.39085 36 -0.03403 2.65654 37 -0.04006 2.92221 38 -0.04563 3.18783 39 -0.05046 3.45333 40 -0.05438 3.71846 41 -0.05737 3.98296 42 -0.05959 4.24723 43 -0.06128 4.51169 44 -0.06260 4.77618 45 -0.06368 5.04105 46 -0.06460 5.30630 47 -0.06540 5.57172 48 -0.06611 5.83720 49 -0.06675 6.10271 50 -0.06731 6.36823 51 -0.06782 6.63377 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894524 0.129897 0.745446 2 6 0 -2.162630 1.204546 0.393885 3 6 0 -0.972203 1.094262 -0.465272 4 6 0 -0.625204 -0.257661 -0.977317 5 6 0 -1.468122 -1.380507 -0.533274 6 6 0 -2.533203 -1.200626 0.271679 7 1 0 -0.468943 3.169615 -0.358489 8 1 0 -3.769002 0.212071 1.388506 9 1 0 -2.417752 2.206311 0.741014 10 6 0 -0.235192 2.184799 -0.737650 11 6 0 0.416259 -0.478990 -1.801189 12 1 0 -1.185338 -2.370961 -0.890319 13 1 0 -3.155889 -2.033298 0.597022 14 1 0 0.670627 -1.457248 -2.181409 15 1 0 1.041148 0.305957 -2.202299 16 1 0 0.668309 2.169717 -1.332625 17 8 0 2.184042 1.052934 0.529197 18 16 0 2.191255 -0.353440 0.422312 19 8 0 1.837431 -1.457300 1.222227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346897 0.000000 3 C 2.468027 1.472220 0.000000 4 C 2.875400 2.526247 1.486706 0.000000 5 C 2.439481 2.832748 2.524884 1.472572 0.000000 6 C 1.457841 2.436619 2.871642 2.467718 1.347109 7 H 4.042524 2.701137 2.138169 3.486200 4.661815 8 H 1.088573 2.134176 3.469415 3.962478 3.394642 9 H 2.130452 1.090467 2.186639 3.498149 3.923120 10 C 3.673451 2.440550 1.344115 2.484986 3.778001 11 C 4.221063 3.781972 2.487493 1.346252 2.443610 12 H 3.442577 3.922822 3.497694 2.188003 1.090159 13 H 2.183977 3.392854 3.959619 3.469265 2.133603 14 H 4.878095 4.663114 3.486290 2.137294 2.701201 15 H 4.920337 4.220407 2.773494 2.143590 3.453440 16 H 4.601416 3.453493 2.144804 2.773371 4.219881 17 O 5.166294 4.351420 3.309466 3.446608 4.515394 18 S 5.118905 4.624332 3.590420 3.146518 3.919063 19 O 5.013773 4.875660 4.153573 3.513075 3.743576 6 7 8 9 10 6 C 0.000000 7 H 4.874145 0.000000 8 H 2.184082 4.763345 0.000000 9 H 3.441050 2.436128 2.494417 0.000000 10 C 4.214344 1.080864 4.571653 2.636376 0.000000 11 C 3.676529 4.022100 5.307365 4.658890 2.941305 12 H 2.129944 5.611957 4.305858 5.013134 4.656290 13 H 1.089463 5.933211 2.458462 4.305794 5.301336 14 H 4.043269 5.101914 5.936432 5.612513 4.021126 15 H 4.600690 3.725661 6.003353 4.923254 2.702644 16 H 4.917589 1.800578 5.561175 3.718211 1.081914 17 O 5.234238 3.508084 6.073237 4.748858 2.956132 18 S 4.802179 4.483104 6.064487 5.281746 3.698083 19 O 4.480164 5.406141 5.852055 5.635618 4.626204 11 12 13 14 15 11 C 0.000000 12 H 2.640900 0.000000 13 H 4.574662 2.491841 0.000000 14 H 1.079935 2.438523 4.763795 0.000000 15 H 1.080518 3.720810 5.560885 1.801837 0.000000 16 H 2.701617 4.924369 6.001114 3.724959 2.090202 17 O 3.301901 5.009073 6.168006 3.992345 3.053728 18 S 2.847865 4.146659 5.607531 3.210929 2.940432 19 O 3.481072 3.799311 5.065166 3.598078 3.933258 16 17 18 19 16 H 0.000000 17 O 2.647836 0.000000 18 S 3.430086 1.410448 0.000000 19 O 4.587959 2.627109 1.408389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002122 0.7067994 0.6128788 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18483 -1.11533 -1.09033 -1.01360 -0.99075 Alpha occ. eigenvalues -- -0.90295 -0.83681 -0.76794 -0.73583 -0.71947 Alpha occ. eigenvalues -- -0.62868 -0.60648 -0.59267 -0.56027 -0.54312 Alpha occ. eigenvalues -- -0.54018 -0.52715 -0.52408 -0.50754 -0.49109 Alpha occ. eigenvalues -- -0.48679 -0.44878 -0.43890 -0.43824 -0.42679 Alpha occ. eigenvalues -- -0.40124 -0.39694 -0.35056 -0.31858 Alpha virt. eigenvalues -- -0.03042 -0.01153 0.01700 0.03698 0.03978 Alpha virt. eigenvalues -- 0.09405 0.11224 0.13922 0.14268 0.15380 Alpha virt. eigenvalues -- 0.16808 0.18885 0.19518 0.19877 0.21075 Alpha virt. eigenvalues -- 0.21390 0.21669 0.22018 0.22231 0.22490 Alpha virt. eigenvalues -- 0.22649 0.22756 0.23816 0.30478 0.31310 Alpha virt. eigenvalues -- 0.31678 0.32752 0.35403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160570 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142322 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.996648 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.894598 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.198653 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.105616 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844366 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849876 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.298785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.436284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843541 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853948 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836956 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834917 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837982 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.587221 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.851871 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.575441 Mulliken charges: 1 1 C -0.160570 2 C -0.142322 3 C 0.003352 4 C 0.105402 5 C -0.198653 6 C -0.105616 7 H 0.155634 8 H 0.149595 9 H 0.150124 10 C -0.298785 11 C -0.436284 12 H 0.156459 13 H 0.146052 14 H 0.163044 15 H 0.165083 16 H 0.162018 17 O -0.587221 18 S 1.148129 19 O -0.575441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010975 2 C 0.007802 3 C 0.003352 4 C 0.105402 5 C -0.042194 6 C 0.040436 10 C 0.018866 11 C -0.108157 17 O -0.587221 18 S 1.148129 19 O -0.575441 APT charges: 1 1 C -0.160570 2 C -0.142322 3 C 0.003352 4 C 0.105402 5 C -0.198653 6 C -0.105616 7 H 0.155634 8 H 0.149595 9 H 0.150124 10 C -0.298785 11 C -0.436284 12 H 0.156459 13 H 0.146052 14 H 0.163044 15 H 0.165083 16 H 0.162018 17 O -0.587221 18 S 1.148129 19 O -0.575441 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010975 2 C 0.007802 3 C 0.003352 4 C 0.105402 5 C -0.042194 6 C 0.040436 10 C 0.018866 11 C -0.108157 17 O -0.587221 18 S 1.148129 19 O -0.575441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1179 Y= 0.4046 Z= -1.5827 Tot= 1.6379 N-N= 3.315134525012D+02 E-N=-5.916320597578D+02 KE=-3.424777895529D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.740 16.110 122.277 -34.374 -7.302 45.971 This type of calculation cannot be archived. Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 2 minutes 59.2 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 21:51:10 2017.