Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039028/Gau-13794.inp" -scrdir="/home/scan-user-1/run/10039028/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13795. 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 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.364192.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.85256 -0.72429 0.44617 C -1.80132 -1.41366 -0.05924 C -0.65578 -0.72977 -0.64553 C -0.65592 0.73011 -0.64535 C -1.80156 1.41352 -0.05855 C -2.85264 0.72371 0.44656 H 0.60251 -2.465 -0.75807 H -3.71928 -1.23228 0.86785 H -1.7835 -2.50341 -0.05969 C 0.48578 -1.4127 -0.99071 C 0.48515 1.41355 -0.99077 H -1.7839 2.50326 -0.05845 H -3.7194 1.23137 0.86858 H 0.60183 2.4657 -0.75759 S 1.8104 -0.00017 0.37046 O 3.12556 -0.00003 -0.17999 O 1.42102 -0.00009 1.74012 H 1.1778 1.09285 -1.76311 H 1.17795 -1.09172 -1.76343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852556 -0.724285 0.446167 2 6 0 -1.801319 -1.413663 -0.059235 3 6 0 -0.655780 -0.729765 -0.645525 4 6 0 -0.655923 0.730107 -0.645347 5 6 0 -1.801557 1.413515 -0.058554 6 6 0 -2.852642 0.723712 0.446559 7 1 0 0.602508 -2.464996 -0.758072 8 1 0 -3.719278 -1.232282 0.867845 9 1 0 -1.783495 -2.503409 -0.059691 10 6 0 0.485779 -1.412703 -0.990710 11 6 0 0.485145 1.413552 -0.990771 12 1 0 -1.783899 2.503263 -0.058451 13 1 0 -3.719403 1.231365 0.868584 14 1 0 0.601826 2.465695 -0.757585 15 16 0 1.810401 -0.000166 0.370460 16 8 0 3.125564 -0.000031 -0.179986 17 8 0 1.421024 -0.000086 1.740116 18 1 0 1.177798 1.092853 -1.763114 19 1 0 1.177948 -1.091722 -1.763427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354907 0.000000 3 C 2.453089 1.457296 0.000000 4 C 2.851641 2.500242 1.459872 0.000000 5 C 2.435063 2.827178 2.500198 1.457343 0.000000 6 C 1.447997 2.435052 2.851569 2.453136 1.354897 7 H 4.051880 2.715153 2.146388 3.435846 4.616460 8 H 1.089532 2.137976 3.453669 3.940160 3.396485 9 H 2.136367 1.089892 2.181916 3.474196 3.916966 10 C 3.699056 2.469507 1.374305 2.452426 3.753442 11 C 4.216087 3.753508 2.452491 1.374209 2.469420 12 H 3.437111 3.916965 3.474159 2.181939 1.089891 13 H 2.180465 3.396479 3.940094 3.453716 2.137966 14 H 4.853632 4.616516 3.435854 2.146345 2.715138 15 S 4.719454 3.902196 2.765247 2.765487 3.902408 16 O 6.054298 5.127096 3.879149 3.879344 5.127317 17 O 4.523522 3.952133 3.246048 3.246125 3.952026 18 H 4.942334 4.249819 2.816549 2.177962 3.447449 19 H 4.611104 3.447310 2.177906 2.816424 4.249736 6 7 8 9 10 6 C 0.000000 7 H 4.853561 0.000000 8 H 2.180471 4.779228 0.000000 9 H 3.437103 2.486407 2.494663 0.000000 10 C 4.216049 1.084005 4.601009 2.684407 0.000000 11 C 3.699002 3.887294 5.303967 4.621279 2.826255 12 H 2.136363 5.555898 4.307901 5.006672 4.621183 13 H 1.089537 5.915066 2.463647 4.307896 5.303925 14 H 4.051891 4.930691 5.915150 5.555970 3.887131 15 S 4.719508 2.967824 5.687078 4.400834 2.366996 16 O 6.054363 3.574360 7.033367 5.511827 3.101835 17 O 4.523427 3.603705 5.357412 4.446895 3.213655 18 H 4.611222 3.741572 6.025741 4.960243 2.711699 19 H 4.942216 1.796594 5.561130 3.696718 1.085918 11 12 13 14 15 11 C 0.000000 12 H 2.684260 0.000000 13 H 4.600937 2.494653 0.000000 14 H 1.083972 2.486339 4.779228 0.000000 15 S 2.368090 4.401149 5.687137 2.968772 0.000000 16 O 3.102805 5.512175 7.033449 3.575287 1.425708 17 O 3.214341 4.446699 5.357241 3.604119 1.423928 18 H 1.085877 3.696861 5.561259 1.796532 2.479317 19 H 2.711710 4.960181 6.025634 3.741504 2.478904 16 17 18 19 16 O 0.000000 17 O 2.567537 0.000000 18 H 2.737605 3.677811 0.000000 19 H 2.737203 3.677712 2.184575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0054352 0.7012794 0.6547694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7249723607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400178642946E-02 A.U. after 22 cycles NFock= 21 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.66D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.24D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.66D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=6.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17911 -1.10952 -1.09179 -1.03169 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85898 -0.78217 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55498 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52194 -0.51226 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43516 -0.43167 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32949 -0.32939 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01625 0.02780 0.04677 Alpha virt. eigenvalues -- 0.08206 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20190 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21532 0.22060 0.28953 0.29292 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172151 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948882 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948768 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172156 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125520 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844519 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412721 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412708 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849774 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834101 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659199 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672995 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.644016 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824300 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824280 Mulliken charges: 1 1 C -0.125515 2 C -0.172151 3 C 0.051118 4 C 0.051232 5 C -0.172156 6 C -0.125520 7 H 0.165898 8 H 0.150224 9 H 0.155481 10 C -0.412721 11 C -0.412708 12 H 0.155485 13 H 0.150226 14 H 0.165899 15 S 1.340801 16 O -0.672995 17 O -0.644016 18 H 0.175700 19 H 0.175720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024709 2 C -0.016671 3 C 0.051118 4 C 0.051232 5 C -0.016672 6 C 0.024705 10 C -0.071103 11 C -0.071108 15 S 1.340801 16 O -0.672995 17 O -0.644016 APT charges: 1 1 C -0.125515 2 C -0.172151 3 C 0.051118 4 C 0.051232 5 C -0.172156 6 C -0.125520 7 H 0.165898 8 H 0.150224 9 H 0.155481 10 C -0.412721 11 C -0.412708 12 H 0.155485 13 H 0.150226 14 H 0.165899 15 S 1.340801 16 O -0.672995 17 O -0.644016 18 H 0.175700 19 H 0.175720 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024709 2 C -0.016671 3 C 0.051118 4 C 0.051232 5 C -0.016672 6 C 0.024705 10 C -0.071103 11 C -0.071108 15 S 1.340801 16 O -0.672995 17 O -0.644016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2199 Y= -0.0009 Z= -1.9530 Tot= 3.7659 N-N= 3.377249723607D+02 E-N=-6.035481862354D+02 KE=-3.434163889445D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.096 0.006 83.345 -27.249 -0.002 56.603 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012606 0.000030802 0.000005801 2 6 0.000027479 0.000002221 -0.000020355 3 6 -0.000070078 0.000066186 0.000025673 4 6 -0.000133082 -0.000076562 0.000033669 5 6 0.000034322 -0.000003591 -0.000032525 6 6 -0.000017905 -0.000030764 0.000007925 7 1 -0.000006153 -0.000005572 -0.000002330 8 1 0.000000144 0.000000098 0.000000432 9 1 0.000000454 0.000000667 0.000000408 10 6 0.000068843 -0.000013342 -0.000002243 11 6 0.000148615 -0.000000056 0.000048801 12 1 -0.000000142 -0.000000289 0.000000835 13 1 0.000001325 -0.000000434 0.000000447 14 1 -0.000019800 0.000024574 -0.000017675 15 16 -0.000019438 0.000022649 -0.000028564 16 8 0.000016356 -0.000003445 0.000000010 17 8 0.000002746 -0.000007011 0.000018474 18 1 -0.000015670 0.000004116 -0.000025158 19 1 -0.000005409 -0.000010249 -0.000013625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148615 RMS 0.000036256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896482 -0.723092 0.425759 2 6 0 -1.843634 -1.412978 -0.080712 3 6 0 -0.701456 -0.726957 -0.663740 4 6 0 -0.701598 0.727307 -0.663564 5 6 0 -1.843874 1.412840 -0.080032 6 6 0 -2.896569 0.722527 0.426151 7 1 0 0.573163 -2.454658 -0.758292 8 1 0 -3.762354 -1.232685 0.847184 9 1 0 -1.826087 -2.502591 -0.081012 10 6 0 0.454576 -1.403999 -0.998188 11 6 0 0.453935 1.404862 -0.998263 12 1 0 -1.826494 2.502455 -0.079777 13 1 0 -3.762480 1.231776 0.847923 14 1 0 0.572493 2.455360 -0.757805 15 16 0 1.758629 -0.000160 0.341443 16 8 0 3.080032 -0.000028 -0.198397 17 8 0 1.378552 -0.000084 1.715938 18 1 0 1.126013 1.095837 -1.794231 19 1 0 1.126150 -1.094711 -1.794544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356815 0.000000 3 C 2.450543 1.454344 0.000000 4 C 2.847420 2.494951 1.454264 0.000000 5 C 2.434341 2.825818 2.494907 1.454393 0.000000 6 C 1.445619 2.434330 2.847347 2.450591 1.356805 7 H 4.054472 2.717558 2.149080 3.429124 4.610818 8 H 1.089503 2.138921 3.450760 3.936007 3.396925 9 H 2.137565 1.089755 2.181110 3.469306 3.915472 10 C 3.704167 2.474593 1.380815 2.447688 3.749728 11 C 4.216790 3.749792 2.447751 1.380710 2.474497 12 H 3.435782 3.915471 3.469269 2.181135 1.089754 13 H 2.179377 3.396919 3.935940 3.450808 2.138909 14 H 4.851512 4.610874 3.429130 2.149036 2.717545 15 S 4.711667 3.892373 2.755113 2.755353 3.892588 16 O 6.052365 5.123745 3.878740 3.878933 5.123969 17 O 4.523630 3.950532 3.243092 3.243171 3.950430 18 H 4.941390 4.248424 2.817842 2.180455 3.443719 19 H 4.609709 3.443563 2.180391 2.817717 4.248342 6 7 8 9 10 6 C 0.000000 7 H 4.851438 0.000000 8 H 2.179383 4.781995 0.000000 9 H 3.435773 2.493472 2.494662 0.000000 10 C 4.216755 1.084204 4.606217 2.692496 0.000000 11 C 3.704107 3.868810 5.304660 4.616063 2.808860 12 H 2.137561 5.549028 4.307909 5.005047 4.615966 13 H 1.089508 5.913335 2.464462 4.307905 5.304620 14 H 4.054485 4.910018 5.913422 5.549100 3.868635 15 S 4.711722 2.939270 5.679449 4.392132 2.337933 16 O 6.052429 3.552898 7.030713 5.508775 3.082826 17 O 4.523536 3.577066 5.357514 4.445366 3.192364 18 H 4.609839 3.739630 6.024551 4.959708 2.708079 19 H 4.941266 1.796961 5.558348 3.692427 1.086671 11 12 13 14 15 11 C 0.000000 12 H 2.692338 0.000000 13 H 4.606139 2.494653 0.000000 14 H 1.084169 2.493407 4.781998 0.000000 15 S 2.339044 4.392450 5.679510 2.940212 0.000000 16 O 3.083810 5.509128 7.030796 3.553818 1.427422 17 O 3.193066 4.445179 5.357345 3.577477 1.426076 18 H 1.086624 3.692591 5.558491 1.796905 2.482442 19 H 2.708099 4.959651 6.024440 3.739568 2.482038 16 17 18 19 16 O 0.000000 17 O 2.561193 0.000000 18 H 2.750599 3.685934 0.000000 19 H 2.750212 3.685837 2.190549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0208967 0.7031322 0.6562226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0158843810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.082106 0.000008 -0.037852 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369004132955E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.45D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.64D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.59D-09 Max=3.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244765 0.000560013 0.000003128 2 6 0.000552425 0.000142537 -0.000515610 3 6 -0.001122359 0.001041487 0.000666349 4 6 -0.001185222 -0.001052230 0.000673885 5 6 0.000558862 -0.000143606 -0.000528002 6 6 -0.000250003 -0.000560203 0.000005100 7 1 0.000215545 0.000197550 0.000292886 8 1 0.000015206 -0.000004578 -0.000004005 9 1 0.000018792 0.000017389 -0.000015115 10 6 0.003636235 0.001999853 0.002783811 11 6 0.003714507 -0.002011917 0.002832137 12 1 0.000018138 -0.000017009 -0.000014778 13 1 0.000016359 0.000004226 -0.000003979 14 1 0.000202173 -0.000178839 0.000277612 15 16 -0.005063443 0.000023608 -0.005442928 16 8 -0.000652806 -0.000003926 0.000509040 17 8 0.000320769 -0.000007854 -0.001223420 18 1 -0.000380226 0.000216994 -0.000154021 19 1 -0.000370186 -0.000223494 -0.000142090 ------------------------------------------------------------------- Cartesian Forces: Max 0.005442928 RMS 0.001431724 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 = 0.000004916 at pt 44 Maximum DWI gradient std dev = 0.055038135 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.24430 # 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 -2.897115 -0.721445 0.425603 2 6 0 -1.842158 -1.412206 -0.082438 3 6 0 -0.704486 -0.723589 -0.661475 4 6 0 -0.704661 0.723932 -0.661292 5 6 0 -1.842415 1.412071 -0.081792 6 6 0 -2.897210 0.720884 0.425991 7 1 0 0.584805 -2.445181 -0.741826 8 1 0 -3.761683 -1.233139 0.847041 9 1 0 -1.825101 -2.501651 -0.081944 10 6 0 0.467687 -1.395190 -0.986057 11 6 0 0.467162 1.395974 -0.986001 12 1 0 -1.825530 2.501519 -0.080743 13 1 0 -3.761810 1.232230 0.847791 14 1 0 0.584065 2.445925 -0.741562 15 16 0 1.750714 -0.000108 0.332931 16 8 0 3.078076 -0.000040 -0.196779 17 8 0 1.379615 -0.000110 1.712236 18 1 0 1.114937 1.101300 -1.807581 19 1 0 1.115172 -1.100339 -1.807839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359481 0.000000 3 C 2.447317 1.450439 0.000000 4 C 2.842061 2.488384 1.447521 0.000000 5 C 2.433461 2.824277 2.488364 1.450461 0.000000 6 C 1.442329 2.433456 2.842027 2.447338 1.359477 7 H 4.056836 2.718820 2.152349 3.422351 4.604936 8 H 1.089458 2.140227 3.446986 3.930722 3.397567 9 H 2.139147 1.089579 2.180170 3.463440 3.913761 10 C 3.710607 2.480363 1.389385 2.443471 3.746329 11 C 4.218346 3.746366 2.443486 1.389333 2.480322 12 H 3.433974 3.913761 3.463424 2.180183 1.089579 13 H 2.177794 3.397563 3.930692 3.447007 2.140221 14 H 4.849033 4.605016 3.422367 2.152328 2.718815 15 S 4.704384 3.882690 2.745956 2.746194 3.882888 16 O 6.050677 5.120156 3.879078 3.879306 5.120402 17 O 4.523955 3.949012 3.240587 3.240692 3.948958 18 H 4.940250 4.247145 2.820298 2.183420 3.438147 19 H 4.607631 3.438033 2.183403 2.820342 4.247206 6 7 8 9 10 6 C 0.000000 7 H 4.848937 0.000000 8 H 2.177797 4.783879 0.000000 9 H 3.433970 2.499256 2.494491 0.000000 10 C 4.218315 1.084364 4.612383 2.701583 0.000000 11 C 3.710588 3.850706 5.306167 4.611211 2.791164 12 H 2.139145 5.542255 4.307800 5.003171 4.611158 13 H 1.089460 5.911286 2.465369 4.307798 5.306127 14 H 4.056873 4.891106 5.911404 5.542354 3.850647 15 S 4.704433 2.914246 5.671966 4.383639 2.309143 16 O 6.050754 3.534430 7.027973 5.505669 3.063256 17 O 4.523880 3.554226 5.357413 4.443759 3.171537 18 H 4.607699 3.740909 6.023126 4.960132 2.706714 19 H 4.940249 1.796182 5.554254 3.686135 1.086968 11 12 13 14 15 11 C 0.000000 12 H 2.701510 0.000000 13 H 4.612353 2.494484 0.000000 14 H 1.084349 2.499184 4.783903 0.000000 15 S 2.310007 4.383923 5.672007 2.915249 0.000000 16 O 3.064082 5.506052 7.028062 3.535480 1.429154 17 O 3.172082 4.443633 5.357255 3.554871 1.428355 18 H 1.086941 3.686317 5.554350 1.796173 2.489800 19 H 2.706827 4.960239 6.023139 3.740990 2.489441 16 17 18 19 16 O 0.000000 17 O 2.555212 0.000000 18 H 2.767950 3.697604 0.000000 19 H 2.767520 3.697481 2.201639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0361448 0.7048189 0.6576246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2878849964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000046 -0.000001 0.000036 Rot= 1.000000 0.000002 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.261078022220E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=7.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.89D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.46D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493675 0.001144977 -0.000033795 2 6 0.001067574 0.000390613 -0.001133875 3 6 -0.002140911 0.001997159 0.001464524 4 6 -0.002141593 -0.002000972 0.001466732 5 6 0.001065571 -0.000389885 -0.001139341 6 6 -0.000494885 -0.001144609 -0.000035857 7 1 0.000540120 0.000457361 0.000731266 8 1 0.000036448 -0.000017821 -0.000003551 9 1 0.000046299 0.000043287 -0.000039324 10 6 0.008080681 0.005012422 0.006761830 11 6 0.008095989 -0.005025115 0.006771758 12 1 0.000045956 -0.000043259 -0.000040288 13 1 0.000036325 0.000017833 -0.000003786 14 1 0.000541786 -0.000457606 0.000731822 15 16 -0.012026554 0.000025684 -0.012898776 16 8 -0.001579219 -0.000002366 0.001194433 17 8 0.000768385 -0.000006382 -0.002890542 18 1 -0.000725031 0.000396660 -0.000450826 19 1 -0.000723265 -0.000397980 -0.000452403 ------------------------------------------------------------------- Cartesian Forces: Max 0.012898776 RMS 0.003325279 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 = 0.000005707 at pt 69 Maximum DWI gradient std dev = 0.024725290 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.48858 # 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 -2.897882 -0.719560 0.425501 2 6 0 -1.840513 -1.411473 -0.084346 3 6 0 -0.707907 -0.720229 -0.658977 4 6 0 -0.708081 0.720567 -0.658792 5 6 0 -1.840772 1.411339 -0.083707 6 6 0 -2.897978 0.718999 0.425886 7 1 0 0.595660 -2.436165 -0.726782 8 1 0 -3.760926 -1.233605 0.847058 9 1 0 -1.824158 -2.500741 -0.082719 10 6 0 0.481230 -1.386428 -0.974102 11 6 0 0.480723 1.387195 -0.974031 12 1 0 -1.824592 2.500609 -0.081534 13 1 0 -3.761055 1.232697 0.847803 14 1 0 0.594953 2.436888 -0.726503 15 16 0 1.742956 -0.000094 0.324606 16 8 0 3.076042 -0.000042 -0.195265 17 8 0 1.380584 -0.000116 1.708562 18 1 0 1.102814 1.108082 -1.820867 19 1 0 1.103052 -1.107152 -1.821124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362614 0.000000 3 C 2.443785 1.445966 0.000000 4 C 2.836351 2.481529 1.440795 0.000000 5 C 2.432592 2.822812 2.481512 1.445987 0.000000 6 C 1.438559 2.432587 2.836321 2.443805 1.362609 7 H 4.059473 2.719863 2.155997 3.416038 4.599243 8 H 1.089402 2.141759 3.442763 3.925077 3.398388 9 H 2.140975 1.089392 2.179062 3.457501 3.912115 10 C 3.717795 2.486521 1.398990 2.439940 3.743260 11 C 4.220435 3.743289 2.439945 1.398936 2.486483 12 H 3.431985 3.912115 3.457487 2.179076 1.089392 13 H 2.175940 3.398385 3.925050 3.442784 2.141754 14 H 4.846667 4.599320 3.416049 2.155978 2.719871 15 S 4.697359 3.873045 2.737290 2.737518 3.873238 16 O 6.049035 5.116342 3.879686 3.879912 5.116591 17 O 4.524281 3.947394 3.238148 3.238251 3.947350 18 H 4.938827 4.245802 2.823370 2.186304 3.431383 19 H 4.604891 3.431266 2.186291 2.823433 4.245882 6 7 8 9 10 6 C 0.000000 7 H 4.846567 0.000000 8 H 2.175943 4.785703 0.000000 9 H 3.431981 2.504896 2.494230 0.000000 10 C 4.220408 1.084532 4.619076 2.711286 0.000000 11 C 3.717778 3.833069 5.308158 4.606838 2.773623 12 H 2.140973 5.535855 4.307670 5.001349 4.606793 13 H 1.089404 5.909385 2.466303 4.307668 5.308120 14 H 4.059522 4.873053 5.909509 5.535950 3.833013 15 S 4.697406 2.890699 5.664558 4.375322 2.280463 16 O 6.049113 3.517030 7.025115 5.502555 3.043304 17 O 4.524211 3.532894 5.357127 4.442092 3.150775 18 H 4.604957 3.743783 6.021402 4.961041 2.706651 19 H 4.938838 1.794800 5.549186 3.678682 1.087246 11 12 13 14 15 11 C 0.000000 12 H 2.711220 0.000000 13 H 4.619051 2.494225 0.000000 14 H 1.084516 2.504844 4.785742 0.000000 15 S 2.281285 4.375598 5.664596 2.891647 0.000000 16 O 3.044106 5.502944 7.025207 3.518045 1.430868 17 O 3.151300 4.441984 5.356976 3.533518 1.430611 18 H 1.087213 3.678874 5.549284 1.794793 2.498177 19 H 2.706774 4.961169 6.021429 3.743872 2.497841 16 17 18 19 16 O 0.000000 17 O 2.549339 0.000000 18 H 2.786422 3.709734 0.000000 19 H 2.786001 3.709614 2.215234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0512674 0.7064485 0.6589873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5519654444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000009 -0.000001 0.000015 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.566725503916E-03 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.80D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.91D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852519 0.001970678 -0.000061407 2 6 0.001737466 0.000676605 -0.001979410 3 6 -0.003463299 0.003043400 0.002557185 4 6 -0.003462003 -0.003047772 0.002559052 5 6 0.001736020 -0.000675986 -0.001984501 6 6 -0.000853248 -0.001970433 -0.000064335 7 1 0.000863522 0.000739816 0.001171252 8 1 0.000067051 -0.000036463 0.000007616 9 1 0.000078020 0.000073725 -0.000057475 10 6 0.013481614 0.008588327 0.011420227 11 6 0.013492967 -0.008599668 0.011427065 12 1 0.000077719 -0.000073734 -0.000058597 13 1 0.000066846 0.000036504 0.000007202 14 1 0.000866023 -0.000741392 0.001172776 15 16 -0.019976733 0.000026326 -0.021447817 16 8 -0.002734417 -0.000001899 0.001895746 17 8 0.001199370 -0.000006304 -0.004833690 18 1 -0.001162270 0.000668260 -0.000865628 19 1 -0.001162129 -0.000669989 -0.000865262 ------------------------------------------------------------------- Cartesian Forces: Max 0.021447817 RMS 0.005552948 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 = 0.000003278 at pt 70 Maximum DWI gradient std dev = 0.010884572 at pt 23 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.73291 # 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 -2.898753 -0.717517 0.425424 2 6 0 -1.838769 -1.410776 -0.086403 3 6 0 -0.711448 -0.717129 -0.656282 4 6 0 -0.711620 0.717463 -0.656095 5 6 0 -1.839029 1.410643 -0.085768 6 6 0 -2.898850 0.716956 0.425806 7 1 0 0.605973 -2.427426 -0.712697 8 1 0 -3.760086 -1.234103 0.847219 9 1 0 -1.823257 -2.499866 -0.083361 10 6 0 0.494989 -1.377622 -0.962239 11 6 0 0.494491 1.378379 -0.962164 12 1 0 -1.823694 2.499734 -0.082188 13 1 0 -3.760218 1.233196 0.847959 14 1 0 0.605295 2.428131 -0.712400 15 16 0 1.735303 -0.000086 0.316381 16 8 0 3.073906 -0.000043 -0.193852 17 8 0 1.381464 -0.000120 1.704837 18 1 0 1.089989 1.115805 -1.833587 19 1 0 1.090228 -1.114893 -1.833837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366068 0.000000 3 C 2.440162 1.441097 0.000000 4 C 2.830618 2.474755 1.434591 0.000000 5 C 2.431747 2.821419 2.474739 1.441118 0.000000 6 C 1.434472 2.431743 2.830590 2.440181 1.366064 7 H 4.062292 2.720769 2.159606 3.410217 4.593675 8 H 1.089343 2.143437 3.438309 3.919401 3.399354 9 H 2.142971 1.089205 2.177731 3.451806 3.910542 10 C 3.725430 2.492912 1.409025 2.437008 3.740356 11 C 4.222828 3.740380 2.437007 1.408969 2.492875 12 H 3.429887 3.910541 3.451794 2.177743 1.089205 13 H 2.173922 3.399351 3.919376 3.438329 2.143432 14 H 4.844388 4.593749 3.410223 2.159589 2.720785 15 S 4.690531 3.863454 2.728886 2.729106 3.863642 16 O 6.047390 5.112346 3.880330 3.880553 5.112596 17 O 4.524579 3.945680 3.235625 3.235727 3.945643 18 H 4.937030 4.244277 2.826813 2.188827 3.423587 19 H 4.601536 3.423462 2.188810 2.826882 4.244363 6 7 8 9 10 6 C 0.000000 7 H 4.844287 0.000000 8 H 2.173924 4.787466 0.000000 9 H 3.429883 2.510473 2.493881 0.000000 10 C 4.222803 1.084747 4.626056 2.721419 0.000000 11 C 3.725413 3.815601 5.310400 4.602721 2.756001 12 H 2.142969 5.529713 4.307546 4.999600 4.602680 13 H 1.089345 5.907574 2.467299 4.307543 5.310365 14 H 4.062347 4.855557 5.907701 5.529803 3.815540 15 S 4.690576 2.868164 5.657199 4.367156 2.251856 16 O 6.047468 3.500297 7.022121 5.499412 3.023071 17 O 4.524512 3.512502 5.356656 4.440340 3.129960 18 H 4.601606 3.747686 6.019304 4.962194 2.707480 19 H 4.937043 1.792819 5.543268 3.670247 1.087666 11 12 13 14 15 11 C 0.000000 12 H 2.721355 0.000000 13 H 4.626032 2.493877 0.000000 14 H 1.084731 2.510434 4.787515 0.000000 15 S 2.252656 4.367427 5.657236 2.869067 0.000000 16 O 3.023860 5.499803 7.022215 3.501280 1.432548 17 O 3.130476 4.440244 5.356511 3.513101 1.432834 18 H 1.087631 3.670451 5.543373 1.792817 2.506792 19 H 2.707604 4.962332 6.019333 3.747773 2.506462 16 17 18 19 16 O 0.000000 17 O 2.543498 0.000000 18 H 2.805311 3.721652 0.000000 19 H 2.804891 3.721525 2.230697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663941 0.7080518 0.6603218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8137200651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.252631037642E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.94D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.49D-09 Max=4.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001259753 0.002845532 -0.000103166 2 6 0.002415841 0.000912193 -0.002900865 3 6 -0.004677983 0.003728444 0.003791736 4 6 -0.004676804 -0.003733735 0.003793400 5 6 0.002414763 -0.000911454 -0.002905925 6 6 -0.001260310 -0.002845493 -0.000106636 7 1 0.001179038 0.001015927 0.001584070 8 1 0.000101545 -0.000058709 0.000025514 9 1 0.000104594 0.000099252 -0.000068403 10 6 0.018934499 0.012253758 0.016131157 11 6 0.018946948 -0.012266112 0.016135878 12 1 0.000104293 -0.000099281 -0.000069635 13 1 0.000101297 0.000058749 0.000024987 14 1 0.001182071 -0.001017878 0.001586027 15 16 -0.027854257 0.000028273 -0.030031062 16 8 -0.004059345 -0.000001435 0.002497724 17 8 0.001520634 -0.000006251 -0.006968558 18 1 -0.001608738 0.000980367 -0.001208646 19 1 -0.001608331 -0.000982145 -0.001207595 ------------------------------------------------------------------- Cartesian Forces: Max 0.030031062 RMS 0.007791061 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 = 0.000003038 at pt 13 Maximum DWI gradient std dev = 0.007460445 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 0.97726 # 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 -2.899686 -0.715418 0.425333 2 6 0 -1.837014 -1.410133 -0.088554 3 6 0 -0.714828 -0.714504 -0.653425 4 6 0 -0.715000 0.714834 -0.653237 5 6 0 -1.837275 1.410000 -0.087923 6 6 0 -2.899783 0.714858 0.425713 7 1 0 0.616151 -2.418749 -0.699030 8 1 0 -3.759186 -1.234645 0.847484 9 1 0 -1.822417 -2.499055 -0.083906 10 6 0 0.508780 -1.368676 -0.950337 11 6 0 0.508291 1.369424 -0.950259 12 1 0 -1.822856 2.498922 -0.082743 13 1 0 -3.759320 1.233738 0.848220 14 1 0 0.615498 2.419438 -0.698716 15 16 0 1.727690 -0.000079 0.308152 16 8 0 3.071619 -0.000043 -0.192532 17 8 0 1.382246 -0.000123 1.700950 18 1 0 1.076944 1.124113 -1.845118 19 1 0 1.077187 -1.123215 -1.845357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369664 0.000000 3 C 2.436662 1.436064 0.000000 4 C 2.825206 2.468455 1.429338 0.000000 5 C 2.430957 2.820133 2.468440 1.436084 0.000000 6 C 1.430276 2.430953 2.825180 2.436680 1.369660 7 H 4.065296 2.721765 2.162876 3.404908 4.588253 8 H 1.089288 2.145160 3.433859 3.914039 3.400423 9 H 2.145038 1.089029 2.176172 3.446679 3.909085 10 C 3.733209 2.499427 1.418913 2.434527 3.737482 11 C 4.225296 3.737503 2.434520 1.418855 2.499389 12 H 3.427781 3.909085 3.446666 2.176184 1.089029 13 H 2.171869 3.400421 3.914015 3.433879 2.145155 14 H 4.842244 4.588325 3.404910 2.162860 2.721787 15 S 4.683808 3.853926 2.720465 2.720681 3.854111 16 O 6.045659 5.108213 3.880729 3.880951 5.108464 17 O 4.524797 3.943867 3.232823 3.232925 3.943835 18 H 4.934816 4.242531 2.830387 2.190697 3.414987 19 H 4.597591 3.414856 2.190677 2.830460 4.242622 6 7 8 9 10 6 C 0.000000 7 H 4.842141 0.000000 8 H 2.171872 4.789298 0.000000 9 H 3.427778 2.516236 2.493450 0.000000 10 C 4.225273 1.085051 4.633105 2.731838 0.000000 11 C 3.733192 3.798026 5.312666 4.598684 2.738100 12 H 2.145037 5.523771 4.307461 4.997976 4.598647 13 H 1.089290 5.905877 2.468383 4.307458 5.312631 14 H 4.065358 4.838186 5.906007 5.523856 3.797961 15 S 4.683852 2.846032 5.649854 4.359112 2.223195 16 O 6.045738 3.483676 7.018958 5.496221 3.002593 17 O 4.524732 3.492357 5.356004 4.438495 3.108891 18 H 4.597665 3.752028 6.016810 4.963417 2.708771 19 H 4.934831 1.790259 5.536634 3.661058 1.088300 11 12 13 14 15 11 C 0.000000 12 H 2.731775 0.000000 13 H 4.633081 2.493446 0.000000 14 H 1.085033 2.516210 4.789356 0.000000 15 S 2.223976 4.359379 5.649891 2.846896 0.000000 16 O 3.003372 5.496614 7.019053 3.484629 1.434165 17 O 3.109400 4.438409 5.355863 3.492933 1.434998 18 H 1.088263 3.661272 5.536745 1.790262 2.514726 19 H 2.708891 4.963560 6.016842 3.752110 2.514396 16 17 18 19 16 O 0.000000 17 O 2.537569 0.000000 18 H 2.823737 3.732521 0.000000 19 H 2.823314 3.732384 2.247327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0816795 0.7096700 0.6616439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0798160083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.659211209722E-02 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=5.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=2.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.53D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.74D-06 Max=1.02D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.32D-07 Max=5.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.80D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.41D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001622241 0.003539915 -0.000190225 2 6 0.002927413 0.001035570 -0.003714656 3 6 -0.005350122 0.003804065 0.004971126 4 6 -0.005349434 -0.003810045 0.004972639 5 6 0.002926607 -0.001034760 -0.003719789 6 6 -0.001622723 -0.003540055 -0.000194064 7 1 0.001473697 0.001262848 0.001951621 8 1 0.000133066 -0.000081512 0.000043994 9 1 0.000119111 0.000112852 -0.000073881 10 6 0.023487007 0.015557784 0.020321922 11 6 0.023502289 -0.015572626 0.020326209 12 1 0.000118805 -0.000112904 -0.000075202 13 1 0.000132782 0.000081545 0.000043393 14 1 0.001477227 -0.001265166 0.001953902 15 16 -0.034671662 0.000031046 -0.037657367 16 8 -0.005436963 -0.000000833 0.002917664 17 8 0.001667625 -0.000006013 -0.009144980 18 1 -0.001956690 0.001258100 -0.001366975 19 1 -0.001955795 -0.001259810 -0.001365332 ------------------------------------------------------------------- Cartesian Forces: Max 0.037657367 RMS 0.009735270 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 = 0.000005137 at pt 27 Maximum DWI gradient std dev = 0.005899033 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.22160 # 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 -2.900644 -0.713355 0.425196 2 6 0 -1.835320 -1.409563 -0.090750 3 6 0 -0.717843 -0.712439 -0.650430 4 6 0 -0.718014 0.712766 -0.650242 5 6 0 -1.835582 1.409431 -0.090121 6 6 0 -2.900741 0.712795 0.425574 7 1 0 0.626488 -2.409988 -0.685376 8 1 0 -3.758248 -1.235236 0.847813 9 1 0 -1.821661 -2.498330 -0.084389 10 6 0 0.522465 -1.359541 -0.938304 11 6 0 0.521985 1.360280 -0.938223 12 1 0 -1.822102 2.498197 -0.083235 13 1 0 -3.758385 1.234329 0.848545 14 1 0 0.625859 2.410661 -0.685047 15 16 0 1.720072 -0.000072 0.299845 16 8 0 3.069146 -0.000044 -0.191297 17 8 0 1.382924 -0.000126 1.696815 18 1 0 1.064130 1.132703 -1.854998 19 1 0 1.064379 -1.131815 -1.855224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373251 0.000000 3 C 2.433432 1.431077 0.000000 4 C 2.820330 2.462861 1.425205 0.000000 5 C 2.430253 2.818995 2.462848 1.431096 0.000000 6 C 1.426150 2.430250 2.820305 2.433450 1.373248 7 H 4.068487 2.723037 2.165668 3.400075 4.583020 8 H 1.089243 2.146845 3.429594 3.909207 3.401563 9 H 2.147095 1.088871 2.174448 3.442290 3.907790 10 C 3.740904 2.505993 1.428277 2.432328 3.734569 11 C 4.227678 3.734586 2.432316 1.428218 2.505956 12 H 3.425758 3.907790 3.442278 2.174459 1.088871 13 H 2.169889 3.401561 3.909185 3.429613 2.146841 14 H 4.840282 4.583089 3.400071 2.165653 2.723066 15 S 4.677125 3.844483 2.711811 2.712023 3.844665 16 O 6.043779 5.103983 3.880669 3.880890 5.104234 17 O 4.524894 3.941954 3.229578 3.229680 3.941925 18 H 4.932205 4.240578 2.833894 2.191762 3.405833 19 H 4.593128 3.405697 2.191739 2.833970 4.240671 6 7 8 9 10 6 C 0.000000 7 H 4.840178 0.000000 8 H 2.169891 4.791307 0.000000 9 H 3.425755 2.522384 2.492946 0.000000 10 C 4.227656 1.085464 4.640062 2.742433 0.000000 11 C 3.740887 3.780181 5.314793 4.594625 2.719821 12 H 2.147093 5.518011 4.307439 4.996527 4.594592 13 H 1.089245 5.904326 2.469565 4.307436 5.314759 14 H 4.068555 4.820648 5.904457 5.518091 3.780112 15 S 4.677168 2.823877 5.642508 4.351184 2.194409 16 O 6.043858 3.466774 7.015608 5.492983 2.981918 17 O 4.524831 3.471954 5.355180 4.436562 3.087434 18 H 4.593205 3.756354 6.013955 4.964599 2.710167 19 H 4.932221 1.787181 5.529452 3.651362 1.089161 11 12 13 14 15 11 C 0.000000 12 H 2.742372 0.000000 13 H 4.640040 2.492943 0.000000 14 H 1.085444 2.522371 4.791373 0.000000 15 S 2.195173 4.351448 5.642544 2.824703 0.000000 16 O 2.982685 5.493377 7.015705 3.467699 1.435695 17 O 3.087936 4.436484 5.355044 3.472507 1.437079 18 H 1.089122 3.651582 5.529567 1.787189 2.521266 19 H 2.710280 4.964746 6.013988 3.756428 2.520932 16 17 18 19 16 O 0.000000 17 O 2.531464 0.000000 18 H 2.840969 3.741698 0.000000 19 H 2.840537 3.741547 2.264518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0972416 0.7113331 0.6629649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3551096043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114433566770E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.86D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.59D-06 Max=9.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.90D-08 Max=8.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.08D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001882185 0.003936972 -0.000337066 2 6 0.003192168 0.001029256 -0.004313588 3 6 -0.005337708 0.003350238 0.005981057 4 6 -0.005337525 -0.003356654 0.005982521 5 6 0.003191569 -0.001028450 -0.004318844 6 6 -0.001882650 -0.003937245 -0.000341125 7 1 0.001735445 0.001467666 0.002266282 8 1 0.000156899 -0.000102027 0.000057915 9 1 0.000119758 0.000112888 -0.000077192 10 6 0.026692408 0.018232219 0.023700552 11 6 0.026711630 -0.018250671 0.023705869 12 1 0.000119453 -0.000112972 -0.000078570 13 1 0.000156584 0.000102055 0.000057270 14 1 0.001739414 -0.001470357 0.002268808 15 16 -0.039946968 0.000034247 -0.043819105 16 8 -0.006758469 -0.000000062 0.003132222 17 8 0.001628607 -0.000005540 -0.011232196 18 1 -0.002149920 0.001458175 -0.001318421 19 1 -0.002148509 -0.001459739 -0.001316391 ------------------------------------------------------------------- Cartesian Forces: Max 0.043819105 RMS 0.011240755 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 = 0.000005482 at pt 28 Maximum DWI gradient std dev = 0.004682553 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 1.46594 # 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 -2.901601 -0.711389 0.424988 2 6 0 -1.833733 -1.409085 -0.092950 3 6 0 -0.720379 -0.710916 -0.647307 4 6 0 -0.720550 0.711240 -0.647117 5 6 0 -1.833994 1.408953 -0.092324 6 6 0 -2.901699 0.710828 0.425364 7 1 0 0.637146 -2.401076 -0.671483 8 1 0 -3.757296 -1.235870 0.848168 9 1 0 -1.821011 -2.497712 -0.084844 10 6 0 0.535947 -1.350223 -0.926097 11 6 0 0.535478 1.350952 -0.926014 12 1 0 -1.821454 2.497579 -0.083698 13 1 0 -3.757434 1.234963 0.848896 14 1 0 0.636541 2.401733 -0.671138 15 16 0 1.712432 -0.000065 0.291422 16 8 0 3.066469 -0.000043 -0.190147 17 8 0 1.383485 -0.000128 1.692377 18 1 0 1.051916 1.141349 -1.862951 19 1 0 1.052174 -1.140471 -1.863164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376729 0.000000 3 C 2.430545 1.426292 0.000000 4 C 2.816073 2.458059 1.422156 0.000000 5 C 2.429660 2.818038 2.458046 1.426309 0.000000 6 C 1.422218 2.429657 2.816050 2.430561 1.376725 7 H 4.071857 2.724699 2.167971 3.395650 4.578021 8 H 1.089209 2.148442 3.425623 3.904990 3.402750 9 H 2.149082 1.088732 2.172647 3.438683 3.906694 10 C 3.748370 2.512565 1.436938 2.430276 3.731602 11 C 4.229890 3.731616 2.430258 1.436879 2.512528 12 H 3.423880 3.906694 3.438671 2.172657 1.088732 13 H 2.168049 3.402748 3.904968 3.425640 2.148439 14 H 4.838540 4.578087 3.395641 2.167957 2.724735 15 S 4.670452 3.835148 2.702793 2.703001 3.835327 16 O 6.041710 5.099688 3.880019 3.880239 5.099939 17 O 4.524835 3.939930 3.225769 3.225871 3.939904 18 H 4.929260 4.238465 2.837201 2.192004 3.396352 19 H 4.588255 3.396214 2.191978 2.837279 4.238561 6 7 8 9 10 6 C 0.000000 7 H 4.838434 0.000000 8 H 2.168051 4.793554 0.000000 9 H 3.423877 2.529035 2.492380 0.000000 10 C 4.229869 1.085985 4.646831 2.753124 0.000000 11 C 3.748355 3.762026 5.316698 4.590515 2.701175 12 H 2.149081 5.512442 4.307494 4.995291 4.590485 13 H 1.089211 5.902937 2.470834 4.307491 5.316664 14 H 4.071930 4.802809 5.903071 5.512519 3.761953 15 S 4.670494 2.801478 5.635167 4.343390 2.165501 16 O 6.041789 3.449384 7.012071 5.489708 2.961105 17 O 4.524774 3.451001 5.354193 4.434551 3.065532 18 H 4.588334 3.760374 6.010812 4.965697 2.711429 19 H 4.929278 1.783670 5.521904 3.641389 1.090220 11 12 13 14 15 11 C 0.000000 12 H 2.753066 0.000000 13 H 4.646811 2.492379 0.000000 14 H 1.085963 2.529033 4.793628 0.000000 15 S 2.166246 4.343649 5.635203 2.802267 0.000000 16 O 2.961858 5.490103 7.012169 3.450280 1.437124 17 O 3.066024 4.434480 5.354061 3.451531 1.439056 18 H 1.090181 3.641614 5.522022 1.783682 2.525952 19 H 2.711534 4.965847 6.010848 3.760436 2.525610 16 17 18 19 16 O 0.000000 17 O 2.525140 0.000000 18 H 2.856479 3.748769 0.000000 19 H 2.856036 3.748603 2.281820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131482 0.7130583 0.6642905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6423710697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168612459472E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.19D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.99D-08 Max=7.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-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 -0.002027321 0.004040274 -0.000540584 2 6 0.003229128 0.000910486 -0.004678870 3 6 -0.004752110 0.002608407 0.006801149 4 6 -0.004752180 -0.002615105 0.006802641 5 6 0.003228692 -0.000909799 -0.004684229 6 6 -0.002027848 -0.004040581 -0.000544737 7 1 0.001954469 0.001623666 0.002526839 8 1 0.000171558 -0.000118255 0.000064355 9 1 0.000108657 0.000101610 -0.000081295 10 6 0.028559755 0.020176159 0.026215756 11 6 0.028583480 -0.020198973 0.026223268 12 1 0.000108357 -0.000101699 -0.000082700 13 1 0.000171243 0.000118270 0.000063674 14 1 0.001958813 -0.001626709 0.002529576 15 16 -0.043621826 0.000037724 -0.048414878 16 8 -0.007947180 0.000000822 0.003150767 17 8 0.001421813 -0.000004874 -0.013140015 18 1 -0.002184657 0.001573165 -0.001106446 19 1 -0.002182842 -0.001574586 -0.001104270 ------------------------------------------------------------------- Cartesian Forces: Max 0.048414878 RMS 0.012296957 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 = 0.000004980 at pt 29 Maximum DWI gradient std dev = 0.003782086 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 1.71028 # 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 -2.902539 -0.709558 0.424690 2 6 0 -1.832270 -1.408710 -0.095130 3 6 0 -0.722384 -0.709868 -0.644047 4 6 0 -0.722555 0.710188 -0.643857 5 6 0 -1.832532 1.408579 -0.094506 6 6 0 -2.902637 0.708997 0.425064 7 1 0 0.648191 -2.392005 -0.657195 8 1 0 -3.756349 -1.236538 0.848512 9 1 0 -1.820480 -2.497215 -0.085301 10 6 0 0.549164 -1.340764 -0.913701 11 6 0 0.548706 1.341482 -0.913614 12 1 0 -1.820925 2.497081 -0.084163 13 1 0 -3.756489 1.235632 0.849237 14 1 0 0.647611 2.392644 -0.656835 15 16 0 1.704771 -0.000059 0.282870 16 8 0 3.063582 -0.000043 -0.189095 17 8 0 1.383916 -0.000129 1.687603 18 1 0 1.040592 1.149905 -1.868859 19 1 0 1.040860 -1.149034 -1.869059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380037 0.000000 3 C 2.428019 1.421808 0.000000 4 C 2.812437 2.454037 1.420056 0.000000 5 C 2.429194 2.817289 2.454025 1.421824 0.000000 6 C 1.418555 2.429191 2.812415 2.428035 1.380034 7 H 4.075388 2.726807 2.169847 3.391567 4.573296 8 H 1.089186 2.149927 3.421997 3.901387 3.403969 9 H 2.150967 1.088613 2.170858 3.435820 3.905823 10 C 3.755525 2.519108 1.444845 2.428269 3.728598 11 C 4.231893 3.728608 2.428244 1.444785 2.519074 12 H 3.422185 3.905823 3.435808 2.170866 1.088613 13 H 2.166387 3.403967 3.901366 3.422013 2.149924 14 H 4.837036 4.573359 3.391552 2.169834 2.726849 15 S 4.663777 3.825944 2.693341 2.693545 3.826119 16 O 6.039433 5.095345 3.878707 3.878927 5.095596 17 O 4.524593 3.937778 3.221308 3.221410 3.937755 18 H 4.926079 4.236268 2.840247 2.191499 3.386751 19 H 4.583102 3.386611 2.191472 2.840327 4.236367 6 7 8 9 10 6 C 0.000000 7 H 4.836929 0.000000 8 H 2.166389 4.796064 0.000000 9 H 3.422182 2.536232 2.491767 0.000000 10 C 4.231872 1.086604 4.653354 2.763845 0.000000 11 C 3.755511 3.743604 5.318344 4.586365 2.682247 12 H 2.150966 5.507091 4.307628 4.994296 4.586339 13 H 1.089188 5.901719 2.472170 4.307625 5.318309 14 H 4.075467 4.784649 5.901856 5.507163 3.743529 15 S 4.663817 2.778757 5.627848 4.335751 2.136516 16 O 6.039512 3.431430 7.008353 5.486411 2.940219 17 O 4.524534 3.429350 5.353047 4.432470 3.043173 18 H 4.583180 3.763938 6.007484 4.966719 2.712427 19 H 4.926099 1.779826 5.514170 3.631344 1.091437 11 12 13 14 15 11 C 0.000000 12 H 2.763792 0.000000 13 H 4.653337 2.491766 0.000000 14 H 1.086581 2.536243 4.796147 0.000000 15 S 2.137239 4.336006 5.627883 2.779507 0.000000 16 O 2.940956 5.486807 7.008452 3.432295 1.438443 17 O 3.043654 4.432406 5.352918 3.429854 1.440911 18 H 1.091397 3.631570 5.514289 1.779842 2.528534 19 H 2.712520 4.966872 6.007522 3.763989 2.528185 16 17 18 19 16 O 0.000000 17 O 2.518585 0.000000 18 H 2.869926 3.753515 0.000000 19 H 2.869471 3.753335 2.298939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1294305 0.7148550 0.6656225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9429145905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000025 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.226434188386E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.56D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.12D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002069502 0.003911311 -0.000789693 2 6 0.003101395 0.000711920 -0.004839014 3 6 -0.003794343 0.001803039 0.007457099 4 6 -0.003794281 -0.001809931 0.007458733 5 6 0.003101118 -0.000711395 -0.004844459 6 6 -0.002070086 -0.003911588 -0.000793885 7 1 0.002123608 0.001728581 0.002734754 8 1 0.000177226 -0.000129193 0.000062226 9 1 0.000089570 0.000082577 -0.000088207 10 6 0.029294739 0.021379304 0.027926081 11 6 0.029323095 -0.021406893 0.027936667 12 1 0.000089283 -0.000082683 -0.000089614 13 1 0.000176904 0.000129209 0.000061524 14 1 0.002128249 -0.001731960 0.002737641 15 16 -0.045825436 0.000041242 -0.051525478 16 8 -0.008954767 0.000001807 0.002990950 17 8 0.001073647 -0.000004042 -0.014809739 18 1 -0.002086238 0.001615904 -0.000793817 19 1 -0.002084182 -0.001617208 -0.000791771 ------------------------------------------------------------------- Cartesian Forces: Max 0.051525478 RMS 0.012949013 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 = 0.000004347 at pt 67 Maximum DWI gradient std dev = 0.003162484 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 1.95462 # 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 -2.903447 -0.707883 0.424283 2 6 0 -1.830938 -1.408446 -0.097272 3 6 0 -0.723846 -0.709207 -0.640635 4 6 0 -0.724018 0.709524 -0.640444 5 6 0 -1.831200 1.408315 -0.096650 6 6 0 -2.903545 0.707322 0.424655 7 1 0 0.659631 -2.382798 -0.642409 8 1 0 -3.755424 -1.237228 0.848812 9 1 0 -1.820077 -2.496844 -0.085790 10 6 0 0.562073 -1.331229 -0.901113 11 6 0 0.561628 1.331934 -0.901020 12 1 0 -1.820523 2.496709 -0.084659 13 1 0 -3.755565 1.236322 0.849533 14 1 0 0.659075 2.383419 -0.642033 15 16 0 1.697100 -0.000052 0.274190 16 8 0 3.060488 -0.000042 -0.188155 17 8 0 1.384199 -0.000130 1.682474 18 1 0 1.030369 1.158289 -1.872715 19 1 0 1.030647 -1.157425 -1.872905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383142 0.000000 3 C 2.425842 1.417685 0.000000 4 C 2.809377 2.450736 1.418731 0.000000 5 C 2.428863 2.816761 2.450724 1.417700 0.000000 6 C 1.415205 2.428861 2.809356 2.425857 1.383140 7 H 4.079055 2.729371 2.171387 3.387764 4.568876 8 H 1.089172 2.151287 3.418731 3.898353 3.405207 9 H 2.152730 1.088512 2.169152 3.433625 3.905189 10 C 3.762321 2.525594 1.452015 2.426242 3.725589 11 C 4.233677 3.725596 2.426211 1.451957 2.525563 12 H 3.420695 3.905189 3.433614 2.169159 1.088512 13 H 2.164919 3.405205 3.898333 3.418747 2.151285 14 H 4.835777 4.568935 3.387744 2.171375 2.729421 15 S 4.657100 3.816885 2.683429 2.683629 3.817056 16 O 6.036939 5.090963 3.876705 3.876923 5.091213 17 O 4.524142 3.935474 3.216128 3.216230 3.935453 18 H 4.922774 4.234077 2.843032 2.190377 3.377202 19 H 4.577800 3.377063 2.190350 2.843116 4.234178 6 7 8 9 10 6 C 0.000000 7 H 4.835668 0.000000 8 H 2.164921 4.798831 0.000000 9 H 3.420692 2.543969 2.491120 0.000000 10 C 4.233658 1.087310 4.659598 2.774535 0.000000 11 C 3.762310 3.725013 5.319722 4.582211 2.663163 12 H 2.152729 5.501985 4.307841 4.993553 4.582190 13 H 1.089174 5.900667 2.473550 4.307838 5.319687 14 H 4.079141 4.766217 5.900806 5.502051 3.724935 15 S 4.657140 2.755717 5.620571 4.328290 2.107524 16 O 6.037018 3.412915 7.004469 5.483102 2.919323 17 O 4.524085 3.406932 5.351740 4.430318 3.020371 18 H 4.577877 3.767015 6.004084 4.967710 2.713119 19 H 4.922797 1.775757 5.506413 3.621388 1.092771 11 12 13 14 15 11 C 0.000000 12 H 2.774489 0.000000 13 H 4.659585 2.491120 0.000000 14 H 1.087286 2.543994 4.798922 0.000000 15 S 2.108222 4.328540 5.620605 2.756427 0.000000 16 O 2.920041 5.483497 7.004568 3.413748 1.439649 17 O 3.020838 4.430260 5.351614 3.407410 1.442627 18 H 1.092731 3.621615 5.506531 1.775775 2.528930 19 H 2.713199 4.967865 6.004125 3.767053 2.528575 16 17 18 19 16 O 0.000000 17 O 2.511812 0.000000 18 H 2.881121 3.755862 0.000000 19 H 2.880655 3.755669 2.315714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1460957 0.7167277 0.6669605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2571377406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000053 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.286174026760E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.51D-05 Max=1.09D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.46D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002027751 0.003622373 -0.001071989 2 6 0.002874958 0.000467989 -0.004835687 3 6 -0.002650826 0.001075370 0.007983396 4 6 -0.002650241 -0.001082465 0.007985301 5 6 0.002874879 -0.000467663 -0.004841202 6 6 -0.002028380 -0.003622552 -0.001076201 7 1 0.002238525 0.001782792 0.002892558 8 1 0.000175047 -0.000134513 0.000051334 9 1 0.000066312 0.000059241 -0.000099058 10 6 0.029128709 0.021870448 0.028916213 11 6 0.029161530 -0.021902913 0.028930499 12 1 0.000066047 -0.000059358 -0.000100447 13 1 0.000174729 0.000134536 0.000050615 14 1 0.002243381 -0.001786476 0.002895551 15 16 -0.046727046 0.000044671 -0.053276905 16 8 -0.009752042 0.000002860 0.002669970 17 8 0.000609811 -0.000003084 -0.016201623 18 1 -0.001889865 0.001606211 -0.000437006 19 1 -0.001887778 -0.001607467 -0.000435320 ------------------------------------------------------------------- Cartesian Forces: Max 0.053276905 RMS 0.013250239 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 = 0.000003755 at pt 67 Maximum DWI gradient std dev = 0.002663927 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 2.19896 # 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 -2.904313 -0.706372 0.423751 2 6 0 -1.829729 -1.408295 -0.099366 3 6 0 -0.724776 -0.708849 -0.637044 4 6 0 -0.724947 0.709163 -0.636852 5 6 0 -1.829991 1.408164 -0.098747 6 6 0 -2.904412 0.705811 0.424121 7 1 0 0.671435 -2.373502 -0.627042 8 1 0 -3.754534 -1.237926 0.849030 9 1 0 -1.819799 -2.496600 -0.086343 10 6 0 0.574648 -1.321694 -0.888335 11 6 0 0.574219 1.322384 -0.888235 12 1 0 -1.820246 2.496465 -0.085220 13 1 0 -3.754677 1.237020 0.849747 14 1 0 0.670905 2.374103 -0.626651 15 16 0 1.689436 -0.000044 0.265392 16 8 0 3.057192 -0.000041 -0.187352 17 8 0 1.384311 -0.000131 1.676977 18 1 0 1.021382 1.166485 -1.874591 19 1 0 1.021670 -1.165627 -1.874773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386029 0.000000 3 C 2.423979 1.413947 0.000000 4 C 2.806823 2.448074 1.418011 0.000000 5 C 2.428670 2.816460 2.448062 1.413960 0.000000 6 C 1.412184 2.428668 2.806803 2.423993 1.386027 7 H 4.082826 2.732378 2.172689 3.384199 4.564782 8 H 1.089168 2.152523 3.415812 3.895819 3.406456 9 H 2.154364 1.088428 2.167580 3.432008 3.904797 10 C 3.768735 2.531996 1.458503 2.424164 3.722616 11 C 4.235250 3.722619 2.424127 1.458446 2.531970 12 H 3.419418 3.904797 3.431996 2.167586 1.088428 13 H 2.163646 3.406455 3.895799 3.415827 2.152521 14 H 4.834756 4.564838 3.384173 2.172679 2.732435 15 S 4.650431 3.807984 2.673053 2.673250 3.808151 16 O 6.034227 5.086543 3.874005 3.874222 5.086792 17 O 4.523455 3.932985 3.210174 3.210276 3.932966 18 H 4.919457 4.231992 2.845605 2.188791 3.367842 19 H 4.572469 3.367705 2.188765 2.845691 4.232097 6 7 8 9 10 6 C 0.000000 7 H 4.834646 0.000000 8 H 2.163648 4.801825 0.000000 9 H 3.419415 2.552206 2.490458 0.000000 10 C 4.235231 1.088091 4.665541 2.785134 0.000000 11 C 3.768728 3.706380 5.320844 4.578099 2.644079 12 H 2.154364 5.497147 4.308128 4.993065 4.578084 13 H 1.089170 5.899767 2.474946 4.308125 5.320809 14 H 4.082917 4.747606 5.899907 5.497208 3.706301 15 S 4.650469 2.732411 5.613359 4.321023 2.078605 16 O 6.034306 3.393889 7.000433 5.479786 2.898477 17 O 4.523400 3.383724 5.350267 4.428089 2.997150 18 H 4.572544 3.769662 6.000724 4.968736 2.713542 19 H 4.919483 1.771569 5.498769 3.611636 1.094187 11 12 13 14 15 11 C 0.000000 12 H 2.785096 0.000000 13 H 4.665534 2.490459 0.000000 14 H 1.088066 2.552246 4.801926 0.000000 15 S 2.079274 4.321268 5.613392 2.733079 0.000000 16 O 2.899173 5.480180 7.000533 3.394688 1.440741 17 O 2.997600 4.428037 5.350145 3.384174 1.444186 18 H 1.094147 3.611862 5.498885 1.771589 2.527175 19 H 2.713609 4.968894 6.000768 3.769686 2.526816 16 17 18 19 16 O 0.000000 17 O 2.504846 0.000000 18 H 2.889996 3.755841 0.000000 19 H 2.889520 3.755638 2.332113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1631348 0.7186791 0.6683028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5848800582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000083 0.000000 0.000277 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346380425061E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=3.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=9.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.54D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.37D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.64D-09 Max=7.92D-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 -0.001920606 0.003236214 -0.001376316 2 6 0.002602117 0.000208324 -0.004707662 3 6 -0.001460322 0.000489343 0.008407582 4 6 -0.001458869 -0.000496711 0.008409911 5 6 0.002602322 -0.000208220 -0.004713234 6 6 -0.001921244 -0.003236235 -0.001380569 7 1 0.002297340 0.001788167 0.003003212 8 1 0.000166362 -0.000134384 0.000031877 9 1 0.000042046 0.000034435 -0.000114273 10 6 0.028255117 0.021691905 0.029263544 11 6 0.028292025 -0.021729081 0.029281937 12 1 0.000041813 -0.000034560 -0.000115626 13 1 0.000166055 0.000134425 0.000031138 14 1 0.002302329 -0.001792111 0.003006271 15 16 -0.046478990 0.000047868 -0.053788326 16 8 -0.010321617 0.000003957 0.002203377 17 8 0.000053538 -0.000002038 -0.017286597 18 1 -0.001630664 0.001563960 -0.000078701 19 1 -0.001628751 -0.001565257 -0.000077546 ------------------------------------------------------------------- Cartesian Forces: Max 0.053788326 RMS 0.013245758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003276 at pt 67 Maximum DWI gradient std dev = 0.002279425 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 2.44330 # 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 -2.905132 -0.705027 0.423073 2 6 0 -1.828631 -1.408257 -0.101408 3 6 0 -0.725192 -0.708717 -0.633239 4 6 0 -0.725362 0.709028 -0.633046 5 6 0 -1.828892 1.408126 -0.100791 6 6 0 -2.905231 0.704466 0.423441 7 1 0 0.683556 -2.364176 -0.611012 8 1 0 -3.753693 -1.238620 0.849127 9 1 0 -1.819642 -2.496482 -0.086996 10 6 0 0.586871 -1.312250 -0.875370 11 6 0 0.586459 1.312922 -0.875261 12 1 0 -1.820090 2.496346 -0.085879 13 1 0 -3.753837 1.237714 0.849840 14 1 0 0.683053 2.364755 -0.610604 15 16 0 1.681800 -0.000036 0.256488 16 8 0 3.053703 -0.000040 -0.186716 17 8 0 1.384227 -0.000132 1.671101 18 1 0 1.013708 1.174533 -1.874600 19 1 0 1.014005 -1.173683 -1.874776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388693 0.000000 3 C 2.422385 1.410595 0.000000 4 C 2.804699 2.445964 1.417745 0.000000 5 C 2.428609 2.816384 2.445952 1.410607 0.000000 6 C 1.409493 2.428607 2.804680 2.422399 1.388691 7 H 4.086660 2.735792 2.173847 3.380845 4.561029 8 H 1.089173 2.153638 3.413213 3.893707 3.407707 9 H 2.155869 1.088357 2.166173 3.430876 3.904644 10 C 3.774753 2.538284 1.464373 2.422032 3.719722 11 C 4.236626 3.719721 2.421988 1.464319 2.538265 12 H 3.418353 3.904644 3.430865 2.166178 1.088358 13 H 2.162561 3.407705 3.893688 3.413228 2.153637 14 H 4.833955 4.561081 3.380813 2.173837 2.735857 15 S 4.643781 3.799250 2.662227 2.662418 3.799411 16 O 6.031299 5.082080 3.870614 3.870829 5.082327 17 O 4.522505 3.930274 3.203392 3.203492 3.930258 18 H 4.916233 4.230119 2.848048 2.186896 3.358770 19 H 4.567207 3.358636 2.186873 2.848138 4.230227 6 7 8 9 10 6 C 0.000000 7 H 4.833844 0.000000 8 H 2.162563 4.805003 0.000000 9 H 3.418350 2.560878 2.489799 0.000000 10 C 4.236606 1.088936 4.671168 2.795576 0.000000 11 C 3.774751 3.687859 5.321729 4.574084 2.625172 12 H 2.155869 5.492602 4.308483 4.992828 4.574075 13 H 1.089175 5.898996 2.476333 4.308479 5.321693 14 H 4.086758 4.728931 5.899138 5.492656 3.687779 15 S 4.643818 2.708912 5.606236 4.313968 2.049848 16 O 6.031377 3.374428 6.996262 5.476464 2.877742 17 O 4.522450 3.359715 5.348618 4.425770 2.973540 18 H 4.567279 3.772017 5.997508 4.969884 2.713805 19 H 4.916264 1.767362 5.491339 3.602153 1.095653 11 12 13 14 15 11 C 0.000000 12 H 2.795549 0.000000 13 H 4.671167 2.489800 0.000000 14 H 1.088910 2.560933 4.805113 0.000000 15 S 2.050484 4.314205 5.606268 2.709535 0.000000 16 O 2.878412 5.476857 6.996362 3.375191 1.441717 17 O 2.973970 4.425723 5.348498 3.360136 1.445572 18 H 1.095615 3.602377 5.491452 1.767384 2.523389 19 H 2.713859 4.970046 5.997556 3.772029 2.523031 16 17 18 19 16 O 0.000000 17 O 2.497726 0.000000 18 H 2.896576 3.753547 0.000000 19 H 2.896093 3.753336 2.348216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1805275 0.7207109 0.6696467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9256432726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000113 0.000000 0.000328 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.405810954598E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.55D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.47D-05 Max=8.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.81D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001764519 0.002801752 -0.001692949 2 6 0.002319618 -0.000044204 -0.004486206 3 6 -0.000315792 0.000057833 0.008746889 4 6 -0.000313215 -0.000065584 0.008749795 5 6 0.002320238 0.000044062 -0.004491814 6 6 -0.001765120 -0.002801558 -0.001697285 7 1 0.002299986 0.001747328 0.003069632 8 1 0.000152360 -0.000129299 0.000004178 9 1 0.000019058 0.000010240 -0.000133724 10 6 0.026819730 0.020888654 0.029029570 11 6 0.026860173 -0.020930127 0.029052266 12 1 0.000018868 -0.000010371 -0.000135030 13 1 0.000152072 0.000129368 0.000003413 14 1 0.002305024 -0.001751476 0.003072719 15 16 -0.045203696 0.000050665 -0.053159852 16 8 -0.010652952 0.000005077 0.001605663 17 8 -0.000573921 -0.000000936 -0.018041437 18 1 -0.001339734 0.001506419 0.000251827 19 1 -0.001338178 -0.001507844 0.000252343 ------------------------------------------------------------------- Cartesian Forces: Max 0.053159852 RMS 0.012970367 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= -0.0000741005 Current lowest Hessian eigenvalue = 0.0004029973 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002918 at pt 67 Maximum DWI gradient std dev = 0.001990883 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 2.68764 # 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 -2.905897 -0.703842 0.422227 2 6 0 -1.827625 -1.408329 -0.103397 3 6 0 -0.725115 -0.708749 -0.629174 4 6 0 -0.725284 0.709057 -0.628980 5 6 0 -1.827886 1.408198 -0.102783 6 6 0 -2.905996 0.703281 0.422593 7 1 0 0.695933 -2.354886 -0.594218 8 1 0 -3.752912 -1.239296 0.849054 9 1 0 -1.819597 -2.496486 -0.087787 10 6 0 0.598727 -1.302997 -0.862218 11 6 0 0.598334 1.303649 -0.862097 12 1 0 -1.820046 2.496349 -0.086677 13 1 0 -3.753058 1.238390 0.849763 14 1 0 0.695457 2.355442 -0.593793 15 16 0 1.674215 -0.000027 0.247495 16 8 0 3.050028 -0.000038 -0.186285 17 8 0 1.383915 -0.000132 1.664834 18 1 0 1.007367 1.182532 -1.872872 19 1 0 1.007671 -1.181689 -1.873047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391134 0.000000 3 C 2.421008 1.407615 0.000000 4 C 2.802926 2.444323 1.417806 0.000000 5 C 2.428674 2.816527 2.444311 1.407627 0.000000 6 C 1.407124 2.428672 2.802907 2.421022 1.391132 7 H 4.090512 2.739566 2.174940 3.377693 4.557628 8 H 1.089186 2.154638 3.410893 3.891940 3.408950 9 H 2.157252 1.088299 2.164946 3.430148 3.904722 10 C 3.780367 2.544423 1.469693 2.419868 3.716957 11 C 4.237823 3.716951 2.419818 1.469642 2.544412 12 H 3.417497 3.904722 3.430136 2.164951 1.088299 13 H 2.161651 3.408948 3.891921 3.410908 2.154638 14 H 4.833350 4.557676 3.377654 2.174932 2.739640 15 S 4.637167 3.790689 2.650966 2.651151 3.790845 16 O 6.028157 5.077564 3.866540 3.866752 5.077810 17 O 4.521258 3.927296 3.195719 3.195818 3.927280 18 H 4.913199 4.228568 2.850478 2.184840 3.350045 19 H 4.562087 3.349915 2.184820 2.850571 4.228680 6 7 8 9 10 6 C 0.000000 7 H 4.833238 0.000000 8 H 2.161652 4.808305 0.000000 9 H 3.417494 2.569906 2.489158 0.000000 10 C 4.237803 1.089837 4.676459 2.805789 0.000000 11 C 3.780370 3.669627 5.322401 4.570227 2.606646 12 H 2.157252 5.488372 4.308899 4.992836 4.570225 13 H 1.089187 5.898325 2.477686 4.308895 5.322364 14 H 4.090617 4.710328 5.898469 5.488420 3.669548 15 S 4.637202 2.685308 5.599230 4.307139 2.021353 16 O 6.028235 3.354621 6.991973 5.473135 2.857178 17 O 4.521205 3.334891 5.346777 4.423342 2.949571 18 H 4.562155 3.774291 5.994530 4.971260 2.714085 19 H 4.913234 1.763228 5.484187 3.592950 1.097145 11 12 13 14 15 11 C 0.000000 12 H 2.805775 0.000000 13 H 4.676466 2.489160 0.000000 14 H 1.089811 2.569977 4.808425 0.000000 15 S 2.021951 4.307369 5.599259 2.685883 0.000000 16 O 2.857819 5.473527 6.992073 3.355347 1.442577 17 O 2.949977 4.423299 5.346660 3.335281 1.446763 18 H 1.097108 3.593171 5.484297 1.763250 2.517755 19 H 2.714127 4.971425 5.994583 3.774290 2.517401 16 17 18 19 16 O 0.000000 17 O 2.490497 0.000000 18 H 2.900950 3.749113 0.000000 19 H 2.900464 3.748898 2.364221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1982433 0.7228256 0.6709885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2786929272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000143 0.000000 0.000376 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.463375901762E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.19D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.59D-07 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.99D-09 Max=7.30D-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 -0.001574077 0.002355149 -0.002013244 2 6 0.002051037 -0.000273278 -0.004194747 3 6 0.000724397 -0.000233415 0.009009010 4 6 0.000728278 0.000225158 0.009012646 5 6 0.002052224 0.000272864 -0.004200368 6 6 -0.001574575 -0.002354686 -0.002017724 7 1 0.002247528 0.001663343 0.003094280 8 1 0.000133983 -0.000119897 -0.000031439 9 1 -0.000001221 -0.000011945 -0.000156828 10 6 0.024929043 0.019505429 0.028261406 11 6 0.024972302 -0.019550533 0.028288365 12 1 -0.000001353 0.000011810 -0.000158078 13 1 0.000133720 0.000120008 -0.000032239 14 1 0.002252527 -0.001667622 0.003097354 15 16 -0.042997303 0.000052843 -0.051475391 16 8 -0.010739214 0.000006209 0.000891048 17 8 -0.001252253 0.000000188 -0.018445823 18 1 -0.001043051 0.001447484 0.000535971 19 1 -0.001041991 -0.001449108 0.000535801 ------------------------------------------------------------------- Cartesian Forces: Max 0.051475391 RMS 0.012450995 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 = 0.000002658 at pt 67 Maximum DWI gradient std dev = 0.001784106 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 2.93198 # 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 -2.906605 -0.702810 0.421184 2 6 0 -1.826692 -1.408507 -0.105335 3 6 0 -0.724563 -0.708898 -0.624792 4 6 0 -0.724729 0.709201 -0.624595 5 6 0 -1.826952 1.408376 -0.104724 6 6 0 -2.906704 0.702249 0.421548 7 1 0 0.708497 -2.345711 -0.576529 8 1 0 -3.752208 -1.239943 0.848751 9 1 0 -1.819655 -2.496609 -0.088759 10 6 0 0.610195 -1.294056 -0.848875 11 6 0 0.609823 1.294686 -0.848740 12 1 0 -1.820105 2.496471 -0.087656 13 1 0 -3.752355 1.239038 0.849455 14 1 0 0.708050 2.346242 -0.576087 15 16 0 1.666713 -0.000017 0.238428 16 8 0 3.046177 -0.000035 -0.186109 17 8 0 1.383336 -0.000131 1.658162 18 1 0 1.002340 1.190639 -1.869539 19 1 0 1.002647 -1.189807 -1.869716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393357 0.000000 3 C 2.419795 1.404983 0.000000 4 C 2.801430 2.443081 1.418100 0.000000 5 C 2.428854 2.816883 2.443068 1.404994 0.000000 6 C 1.405059 2.428852 2.801411 2.419810 1.393356 7 H 4.094328 2.743640 2.176039 3.374750 4.554588 8 H 1.089206 2.155529 3.408808 3.890442 3.410178 9 H 2.158522 1.088251 2.163901 3.429753 3.905024 10 C 3.785565 2.550366 1.474517 2.417719 3.714375 11 C 4.238863 3.714365 2.417662 1.474470 2.550365 12 H 3.416840 3.905024 3.429740 2.163905 1.088251 13 H 2.160899 3.410176 3.890422 3.408823 2.155530 14 H 4.832908 4.554632 3.374705 2.176031 2.743723 15 S 4.630611 3.782314 2.639292 2.639469 3.782462 16 O 6.024808 5.072984 3.861788 3.861997 5.073227 17 O 4.519676 3.923994 3.187078 3.187173 3.923979 18 H 4.910438 4.227457 2.853039 2.182758 3.341687 19 H 4.557153 3.341561 2.182742 2.853136 4.227574 6 7 8 9 10 6 C 0.000000 7 H 4.832794 0.000000 8 H 2.160900 4.811656 0.000000 9 H 3.416838 2.579195 2.488552 0.000000 10 C 4.238843 1.090786 4.681391 2.815685 0.000000 11 C 3.785575 3.651893 5.322888 4.566602 2.588742 12 H 2.158522 5.484483 4.309370 4.993080 4.566608 13 H 1.089207 5.897717 2.478981 4.309365 5.322850 14 H 4.094440 4.691953 5.897863 5.484523 3.651816 15 S 4.630643 2.661693 5.592371 4.300556 1.993238 16 O 6.024885 3.334571 6.987585 5.469797 2.836857 17 O 4.519624 3.309229 5.344726 4.420779 2.925274 18 H 4.557217 3.776769 5.991874 4.972990 2.714635 19 H 4.910478 1.759253 5.477337 3.583983 1.098637 11 12 13 14 15 11 C 0.000000 12 H 2.815686 0.000000 13 H 4.681406 2.488555 0.000000 14 H 1.090761 2.579283 4.811786 0.000000 15 S 1.993793 4.300777 5.592398 2.662218 0.000000 16 O 2.837464 5.470186 6.987684 3.335257 1.443313 17 O 2.925651 4.420740 5.344612 3.309585 1.447738 18 H 1.098602 3.584201 5.477444 1.759274 2.510494 19 H 2.714665 4.973159 5.991930 3.776759 2.510150 16 17 18 19 16 O 0.000000 17 O 2.483219 0.000000 18 H 2.903259 3.742696 0.000000 19 H 2.902775 3.742483 2.380446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2162395 0.7250267 0.6723232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6430576485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000171 0.000000 0.000421 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518101626045E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.92D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.81D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362757 0.001922348 -0.002329175 2 6 0.001810095 -0.000468211 -0.003850139 3 6 0.001625180 -0.000410085 0.009193726 4 6 0.001630449 0.000401198 0.009198216 5 6 0.001812022 0.000467498 -0.003855732 6 6 -0.001363076 -0.001921563 -0.002333866 7 1 0.002141649 0.001539628 0.003078843 8 1 0.000111752 -0.000106973 -0.000074570 9 1 -0.000018055 -0.000031030 -0.000182615 10 6 0.022662762 0.017588712 0.026996884 11 6 0.022707918 -0.017636494 0.027027782 12 1 -0.000018112 0.000030889 -0.000183802 13 1 0.000111523 0.000107140 -0.000075417 14 1 0.002146518 -0.001543954 0.003081858 15 16 -0.039938986 0.000054126 -0.048810869 16 8 -0.010575366 0.000007333 0.000074280 17 8 -0.001960826 0.000001306 -0.018480504 18 1 -0.000761583 0.001397600 0.000762973 19 1 -0.000761107 -0.001399467 0.000762127 ------------------------------------------------------------------- Cartesian Forces: Max 0.048810869 RMS 0.011710355 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001651314 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 3.17631 # 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 -2.907252 -0.701919 0.419904 2 6 0 -1.825808 -1.408789 -0.107225 3 6 0 -0.723542 -0.709128 -0.620017 4 6 0 -0.723705 0.709426 -0.619818 5 6 0 -1.826067 1.408657 -0.106616 6 6 0 -2.907352 0.701358 0.420265 7 1 0 0.721165 -2.336745 -0.557771 8 1 0 -3.751599 -1.240549 0.848138 9 1 0 -1.819810 -2.496846 -0.089965 10 6 0 0.621244 -1.285578 -0.835337 11 6 0 0.620896 1.286183 -0.835186 12 1 0 -1.820260 2.496707 -0.088870 13 1 0 -3.751748 1.239645 0.848836 14 1 0 0.720746 2.337250 -0.557311 15 16 0 1.659334 -0.000007 0.229307 16 8 0 3.042158 -0.000032 -0.186254 17 8 0 1.382438 -0.000131 1.651066 18 1 0 0.998567 1.199085 -1.864719 19 1 0 0.998875 -1.198265 -1.864902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.418693 1.402666 0.000000 4 C 2.800142 2.442175 1.418554 0.000000 5 C 2.429139 2.817446 2.442162 1.402677 0.000000 6 C 1.403277 2.429137 2.800122 2.418709 1.395368 7 H 4.098038 2.747938 2.177198 3.372040 4.551919 8 H 1.089233 2.156315 3.406908 3.889144 3.411381 9 H 2.159690 1.088210 2.163029 3.429631 3.905544 10 C 3.790327 2.556051 1.478887 2.415653 3.712044 11 C 4.239767 3.712029 2.415590 1.478846 2.556060 12 H 3.416374 3.905543 3.429619 2.163033 1.088211 13 H 2.160284 3.411378 3.889123 3.406923 2.156317 14 H 4.832584 4.551958 3.371990 2.177190 2.748030 15 S 4.624145 3.774141 2.627223 2.627391 3.774281 16 O 6.021258 5.068326 3.856354 3.856557 5.068566 17 O 4.517711 3.920299 3.177365 3.177456 3.920285 18 H 4.908028 4.226924 2.855909 2.180771 3.333677 19 H 4.552420 3.333554 2.180760 2.856011 4.227045 6 7 8 9 10 6 C 0.000000 7 H 4.832469 0.000000 8 H 2.160285 4.814961 0.000000 9 H 3.416372 2.588634 2.487997 0.000000 10 C 4.239746 1.091778 4.685923 2.825154 0.000000 11 C 3.790344 3.634916 5.323220 4.563300 2.571761 12 H 2.159691 5.480964 4.309888 4.993554 4.563314 13 H 1.089234 5.897123 2.480194 4.309884 5.323181 14 H 4.098157 4.673994 5.897271 5.480996 3.634842 15 S 4.624175 2.638181 5.585705 4.294250 1.965653 16 O 6.021335 3.314402 6.983121 5.466450 2.816870 17 O 4.517660 3.282684 5.342441 4.418050 2.900688 18 H 4.552481 3.779835 5.989614 4.975229 2.715795 19 H 4.908071 1.755520 5.470775 3.575150 1.100105 11 12 13 14 15 11 C 0.000000 12 H 2.825172 0.000000 13 H 4.685949 2.488000 0.000000 14 H 1.091754 2.588740 4.815101 0.000000 15 S 1.966159 4.294460 5.585729 2.638651 0.000000 16 O 2.817440 5.466836 6.983221 3.315045 1.443915 17 O 2.901034 4.418014 5.342330 3.283004 1.448472 18 H 1.100073 3.575367 5.470879 1.755539 2.501874 19 H 2.715817 4.975403 5.989675 3.779816 2.501547 16 17 18 19 16 O 0.000000 17 O 2.475967 0.000000 18 H 2.903686 3.734464 0.000000 19 H 2.903209 3.734257 2.397349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2344552 0.7273190 0.6736435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0174180583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000195 0.000000 0.000465 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569116935408E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.60D-04 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.32D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.22D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=7.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001143805 0.001521329 -0.002632684 2 6 0.001603052 -0.000622266 -0.003464050 3 6 0.002365981 -0.000500111 0.009294066 4 6 0.002372632 0.000490487 0.009299508 5 6 0.001605892 0.000621220 -0.003469556 6 6 -0.001143866 -0.001520176 -0.002637654 7 1 0.001984445 0.001380173 0.003023989 8 1 0.000085938 -0.000091325 -0.000124846 9 1 -0.000031222 -0.000046432 -0.000209721 10 6 0.020086331 0.015192528 0.025271379 11 6 0.020132236 -0.015241717 0.025305552 12 1 -0.000031184 0.000046286 -0.000210839 13 1 0.000085748 0.000091568 -0.000125753 14 1 0.001989089 -0.001384442 0.003026900 15 16 -0.036103091 0.000054181 -0.045245219 16 8 -0.010157345 0.000008432 -0.000828335 17 8 -0.002677018 0.000002383 -0.018126647 18 1 -0.000511837 0.001363817 0.000927683 19 1 -0.000511973 -0.001365935 0.000926227 ------------------------------------------------------------------- Cartesian Forces: Max 0.045245219 RMS 0.010771051 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 = 0.000002319 at pt 29 Maximum DWI gradient std dev = 0.001593081 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 3.42064 # 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 -2.907839 -0.701158 0.418334 2 6 0 -1.824948 -1.409173 -0.109066 3 6 0 -0.722049 -0.709413 -0.614755 4 6 0 -0.722208 0.709706 -0.614553 5 6 0 -1.825205 1.409040 -0.108461 6 6 0 -2.907938 0.700598 0.418693 7 1 0 0.733822 -2.328107 -0.537715 8 1 0 -3.751118 -1.241100 0.847103 9 1 0 -1.820056 -2.497197 -0.091470 10 6 0 0.631825 -1.277757 -0.821597 11 6 0 0.631502 1.278335 -0.821425 12 1 0 -1.820505 2.497057 -0.090382 13 1 0 -3.751268 1.240199 0.847795 14 1 0 0.733434 2.328584 -0.537236 15 16 0 1.652136 0.000005 0.220152 16 8 0 3.037985 -0.000028 -0.186811 17 8 0 1.381152 -0.000130 1.643524 18 1 0 0.995955 1.208187 -1.858508 19 1 0 0.996260 -1.207382 -1.858702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397172 0.000000 3 C 2.417648 1.400632 0.000000 4 C 2.798995 2.441557 1.419119 0.000000 5 C 2.429515 2.818213 2.441543 1.400642 0.000000 6 C 1.401756 2.429513 2.798975 2.417663 1.397173 7 H 4.101547 2.752359 2.178455 3.369605 4.549632 8 H 1.089266 2.156999 3.405141 3.887979 3.412549 9 H 2.160770 1.088177 2.162317 3.429739 3.906277 10 C 3.794617 2.561387 1.482826 2.413769 3.710046 11 C 4.240558 3.710027 2.413702 1.482790 2.561408 12 H 3.416089 3.906277 3.429727 2.162322 1.088177 13 H 2.159786 3.412545 3.887957 3.405157 2.157001 14 H 4.832320 4.549667 3.369550 2.178449 2.752461 15 S 4.617821 3.766202 2.614785 2.614941 3.766333 16 O 6.017524 5.063580 3.850223 3.850420 5.063815 17 O 4.515304 3.916127 3.166443 3.166528 3.916112 18 H 4.906038 4.227128 2.859309 2.178989 3.325951 19 H 4.547873 3.325832 2.178982 2.859417 4.227254 6 7 8 9 10 6 C 0.000000 7 H 4.832204 0.000000 8 H 2.159787 4.818091 0.000000 9 H 3.416086 2.598080 2.487509 0.000000 10 C 4.240535 1.092807 4.690000 2.834049 0.000000 11 C 3.794643 3.619031 5.323430 4.560440 2.556092 12 H 2.160771 5.477856 4.310448 4.994254 4.560463 13 H 1.089267 5.896481 2.481299 4.310444 5.323390 14 H 4.101674 4.656691 5.896630 5.477881 3.618962 15 S 4.617849 2.614913 5.579298 4.288268 1.938802 16 O 6.017600 3.294275 6.978621 5.463103 2.797347 17 O 4.515254 3.255199 5.339896 4.415120 2.875873 18 H 4.547931 3.783991 5.987825 4.978173 2.718032 19 H 4.906086 1.752115 5.464442 3.566282 1.101523 11 12 13 14 15 11 C 0.000000 12 H 2.834087 0.000000 13 H 4.690035 2.487512 0.000000 14 H 1.092784 2.598205 4.818241 0.000000 15 S 1.939254 4.288466 5.579318 2.615326 0.000000 16 O 2.797875 5.463484 6.978720 3.294873 1.444367 17 O 2.876182 4.415085 5.339788 3.255481 1.448937 18 H 1.101493 3.566497 5.464543 1.752132 2.492210 19 H 2.718047 4.978352 5.987888 3.783967 2.491905 16 17 18 19 16 O 0.000000 17 O 2.468850 0.000000 18 H 2.902455 3.724599 0.000000 19 H 2.901993 3.724405 2.415569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2527987 0.7297080 0.6749383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3998097364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000214 0.000000 0.000509 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615661622521E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.36D-04 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.83D-05 Max=5.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.30D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.51D-07 Max=9.69D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.48D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000931183 0.001163963 -0.002915204 2 6 0.001430418 -0.000731425 -0.003044371 3 6 0.002934373 -0.000529090 0.009296934 4 6 0.002942279 0.000518667 0.009303354 5 6 0.001434327 0.000730026 -0.003049711 6 6 -0.000930889 -0.001162397 -0.002920511 7 1 0.001778553 0.001190047 0.002929199 8 1 0.000056531 -0.000073773 -0.000181749 9 1 -0.000040829 -0.000057744 -0.000236328 10 6 0.017263775 0.012388829 0.023126585 11 6 0.017308997 -0.012437790 0.023162963 12 1 -0.000040673 0.000057585 -0.000237371 13 1 0.000056384 0.000074111 -0.000182727 14 1 0.001782873 -0.001194140 0.002931958 15 16 -0.031574908 0.000052600 -0.040874941 16 8 -0.009482743 0.000009480 -0.001797110 17 8 -0.003373735 0.000003376 -0.017367117 18 1 -0.000306418 0.001349681 0.001029053 19 1 -0.000307131 -0.001352008 0.001027094 ------------------------------------------------------------------- Cartesian Forces: Max 0.040874941 RMS 0.009660555 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 = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001618530 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.66494 # 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 -2.908369 -0.700515 0.416402 2 6 0 -1.824083 -1.409659 -0.110858 3 6 0 -0.720065 -0.709739 -0.608882 4 6 0 -0.720219 0.710025 -0.608675 5 6 0 -1.824337 1.409525 -0.110256 6 6 0 -2.908468 0.699956 0.416757 7 1 0 0.746300 -2.319962 -0.516069 8 1 0 -3.750815 -1.241582 0.845487 9 1 0 -1.820392 -2.497660 -0.093352 10 6 0 0.641851 -1.270860 -0.807653 11 6 0 0.641557 1.271406 -0.807457 12 1 0 -1.820840 2.497520 -0.092271 13 1 0 -3.750966 1.240684 0.846172 14 1 0 0.745943 2.320409 -0.515569 15 16 0 1.645206 0.000017 0.211000 16 8 0 3.033682 -0.000024 -0.187910 17 8 0 1.379386 -0.000128 1.635518 18 1 0 0.994366 1.218381 -1.850984 19 1 0 0.994663 -1.217594 -1.851193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398773 0.000000 3 C 2.416602 1.398846 0.000000 4 C 2.797929 2.441188 1.419765 0.000000 5 C 2.429972 2.819185 2.441173 1.398856 0.000000 6 C 1.400471 2.429968 2.797907 2.416619 1.398775 7 H 4.104719 2.756758 2.179830 3.367503 4.547740 8 H 1.089305 2.157578 3.403453 3.886885 3.413669 9 H 2.161776 1.088148 2.161747 3.430042 3.907224 10 C 3.798376 2.566246 1.486332 2.412205 3.708492 11 C 4.241259 3.708469 2.412133 1.486303 2.566281 12 H 3.415976 3.907224 3.430029 2.161753 1.088148 13 H 2.159380 3.413664 3.886861 3.403470 2.157582 14 H 4.832033 4.547772 3.367445 2.179824 2.756869 15 S 4.611722 3.758556 2.602012 2.602156 3.758676 16 O 6.013639 5.058744 3.843376 3.843564 5.058973 17 O 4.512386 3.911371 3.154136 3.154213 3.911354 18 H 4.904542 4.228272 2.863519 2.177512 3.318397 19 H 4.543459 3.318281 2.177510 2.863632 4.228402 6 7 8 9 10 6 C 0.000000 7 H 4.831914 0.000000 8 H 2.159382 4.820869 0.000000 9 H 3.415973 2.607331 2.487103 0.000000 10 C 4.241233 1.093868 4.693532 2.842166 0.000000 11 C 3.798412 3.604692 5.323558 4.558180 2.542266 12 H 2.161777 5.475212 4.311041 4.995180 4.558212 13 H 1.089305 5.895702 2.482266 4.311036 5.323516 14 H 4.104853 4.640371 5.895853 5.475229 3.604630 15 S 4.611745 2.592097 5.573256 4.282685 1.912983 16 O 6.013713 3.274435 6.974151 5.459778 2.778482 17 O 4.512337 3.226725 5.337071 4.411943 2.850930 18 H 4.543514 3.789909 5.986578 4.982078 2.721971 19 H 4.904593 1.749130 5.458226 3.557122 1.102856 11 12 13 14 15 11 C 0.000000 12 H 2.842225 0.000000 13 H 4.693580 2.487106 0.000000 14 H 1.093847 2.607475 4.821030 0.000000 15 S 1.913374 4.282869 5.573273 2.592450 0.000000 16 O 2.778964 5.460152 6.974248 3.274984 1.444644 17 O 2.851196 4.411909 5.336965 3.226967 1.449107 18 H 1.102830 3.557337 5.458326 1.749146 2.481891 19 H 2.721983 4.982262 5.986644 3.789883 2.481617 16 17 18 19 16 O 0.000000 17 O 2.462028 0.000000 18 H 2.899851 3.713314 0.000000 19 H 2.899412 3.713138 2.435975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2711233 0.7321982 0.6761898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7870369245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000226 -0.000001 0.000552 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.657123449859E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.02D-07 Max=8.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.78D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.06D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740409 0.000857498 -0.003167095 2 6 0.001287755 -0.000793271 -0.002596771 3 6 0.003321448 -0.000517943 0.009183405 4 6 0.003330392 0.000506719 0.009190719 5 6 0.001292830 0.000791468 -0.002601821 6 6 -0.000739702 -0.000855454 -0.003172758 7 1 0.001527973 0.000976595 0.002792893 8 1 0.000023285 -0.000055224 -0.000244382 9 1 -0.000047146 -0.000064610 -0.000259975 10 6 0.014272462 0.009283454 0.020622475 11 6 0.014315307 -0.009330204 0.020659529 12 1 -0.000046847 0.000064450 -0.000260936 13 1 0.000023199 0.000055666 -0.000245446 14 1 0.001531859 -0.000980376 0.002795459 15 16 -0.026473065 0.000049018 -0.035834792 16 8 -0.008553835 0.000010433 -0.002805863 17 8 -0.004015651 0.000004224 -0.016191134 18 1 -0.000154332 0.001354605 0.001069399 19 1 -0.000155525 -0.001357047 0.001067093 ------------------------------------------------------------------- Cartesian Forces: Max 0.035834792 RMS 0.008417765 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 = 0.000001965 at pt 33 Maximum DWI gradient std dev = 0.001743344 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.90921 # 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 -2.908854 -0.699978 0.414005 2 6 0 -1.823184 -1.410248 -0.112584 3 6 0 -0.717561 -0.710098 -0.602247 4 6 0 -0.717708 0.710375 -0.602034 5 6 0 -1.823434 1.410113 -0.111986 6 6 0 -2.908952 0.699421 0.414356 7 1 0 0.758322 -2.312539 -0.492494 8 1 0 -3.750774 -1.241975 0.843058 9 1 0 -1.820823 -2.498237 -0.095701 10 6 0 0.651182 -1.265245 -0.793522 11 6 0 0.650918 1.265759 -0.793300 12 1 0 -1.821267 2.498095 -0.094628 13 1 0 -3.750925 1.241081 0.843733 14 1 0 0.757997 2.312954 -0.491973 15 16 0 1.638682 0.000030 0.201910 16 8 0 3.029303 -0.000018 -0.189735 17 8 0 1.377025 -0.000125 1.627051 18 1 0 0.993599 1.230243 -1.842206 19 1 0 0.993884 -1.229478 -1.842436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400164 0.000000 3 C 2.415499 1.397276 0.000000 4 C 2.796883 2.441041 1.420473 0.000000 5 C 2.430491 2.820360 2.441025 1.397287 0.000000 6 C 1.399400 2.430486 2.796859 2.415517 1.400167 7 H 4.107343 2.760911 2.181305 3.365809 4.546249 8 H 1.089347 2.158048 3.401791 3.885802 3.414721 9 H 2.162717 1.088123 2.161300 3.430514 3.908384 10 C 3.801514 2.570445 1.489373 2.411142 3.707527 11 C 4.241896 3.707501 2.411067 1.489352 2.570495 12 H 3.416024 3.908384 3.430502 2.161306 1.088123 13 H 2.159042 3.414714 3.885776 3.401808 2.158053 14 H 4.831599 4.546279 3.365750 2.181301 2.761032 15 S 4.605983 3.751306 2.588982 2.589110 3.751414 16 O 6.009671 5.053843 3.835801 3.835979 5.054064 17 O 4.508884 3.905907 3.140242 3.140309 3.905887 18 H 4.903609 4.230609 2.868883 2.176433 3.310844 19 H 4.539082 3.310731 2.176435 2.869002 4.230742 6 7 8 9 10 6 C 0.000000 7 H 4.831478 0.000000 8 H 2.159044 4.823044 0.000000 9 H 3.416021 2.616088 2.486800 0.000000 10 C 4.241868 1.094953 4.696398 2.849216 0.000000 11 C 3.801558 3.592525 5.323654 4.556733 2.531004 12 H 2.162718 5.473095 4.311656 4.996332 4.556774 13 H 1.089348 5.894661 2.483056 4.311650 5.323610 14 H 4.107485 4.625493 5.894814 5.473107 3.592471 15 S 4.606002 2.570059 5.567753 4.277626 1.888640 16 O 6.009743 3.255268 6.969832 5.456525 2.760583 17 O 4.508835 3.197268 5.333963 4.408477 2.826049 18 H 4.539135 3.798472 5.985949 4.987266 2.728452 19 H 4.903661 1.746670 5.451955 3.547310 1.104058 11 12 13 14 15 11 C 0.000000 12 H 2.849297 0.000000 13 H 4.696457 2.486802 0.000000 14 H 1.094934 2.616249 4.823214 0.000000 15 S 1.888966 4.277793 5.567765 2.570350 0.000000 16 O 2.761013 5.456889 6.969926 3.255767 1.444719 17 O 2.826269 4.408441 5.333859 3.197466 1.448962 18 H 1.104036 3.547527 5.452054 1.746683 2.471431 19 H 2.728465 4.987455 5.986016 3.798449 2.471195 16 17 18 19 16 O 0.000000 17 O 2.455755 0.000000 18 H 2.896255 3.700888 0.000000 19 H 2.895845 3.700736 2.459721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891863 0.7347873 0.6773682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1735977871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000225 -0.000001 0.000594 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693108820943E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.42D-05 Max=3.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.21D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.94D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.62D-07 Max=7.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.66D-09 Max=7.52D-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 -0.000590096 0.000605633 -0.003376845 2 6 0.001166125 -0.000806285 -0.002126983 3 6 0.003519442 -0.000482157 0.008929658 4 6 0.003529019 0.000470246 0.008937658 5 6 0.001172391 0.000804091 -0.002131616 6 6 -0.000588905 -0.000603084 -0.003382844 7 1 0.001240186 0.000750921 0.002613070 8 1 -0.000014020 -0.000036699 -0.000311104 9 1 -0.000050457 -0.000066740 -0.000277296 10 6 0.011221063 0.006040000 0.017854431 11 6 0.011259595 -0.006082298 0.017890218 12 1 -0.000049993 0.000066566 -0.000278160 13 1 -0.000014049 0.000037265 -0.000312248 14 1 0.001243532 -0.000754256 0.002615399 15 16 -0.020981927 0.000043105 -0.030326921 16 8 -0.007385735 0.000011236 -0.003816413 17 8 -0.004553629 0.000004858 -0.014606618 18 1 -0.000060516 0.001372737 0.001054539 19 1 -0.000062028 -0.001375138 0.001052073 ------------------------------------------------------------------- Cartesian Forces: Max 0.030326921 RMS 0.007101661 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 = 0.000001707 at pt 33 Maximum DWI gradient std dev = 0.001987048 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 4.15341 # 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 -2.909324 -0.699537 0.411011 2 6 0 -1.822223 -1.410935 -0.114212 3 6 0 -0.714508 -0.710483 -0.594692 4 6 0 -0.714646 0.710750 -0.594472 5 6 0 -1.822467 1.410798 -0.113617 6 6 0 -2.909421 0.698983 0.411356 7 1 0 0.769438 -2.306154 -0.466679 8 1 0 -3.751132 -1.242255 0.839486 9 1 0 -1.821353 -2.498921 -0.098605 10 6 0 0.659600 -1.261385 -0.779273 11 6 0 0.659366 1.261865 -0.779021 12 1 0 -1.821791 2.498777 -0.097540 13 1 0 -3.751283 1.241367 0.840149 14 1 0 0.769144 2.306537 -0.466135 15 16 0 1.632779 0.000042 0.192989 16 8 0 3.024951 -0.000010 -0.192536 17 8 0 1.373934 -0.000122 1.618190 18 1 0 0.993356 1.244482 -1.832249 19 1 0 0.993626 -1.243740 -1.832503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401333 0.000000 3 C 2.414286 1.395896 0.000000 4 C 2.795804 2.441091 1.421234 0.000000 5 C 2.431050 2.821732 2.441074 1.395907 0.000000 6 C 1.398520 2.431044 2.795778 2.414305 1.401337 7 H 4.109118 2.764482 2.182807 3.364602 4.545147 8 H 1.089391 2.158398 3.400108 3.884676 3.415676 9 H 2.163601 1.088099 2.160953 3.431133 3.909748 10 C 3.803902 2.573736 1.491889 2.410813 3.707332 11 C 4.242502 3.707306 2.410739 1.491877 2.573799 12 H 3.416221 3.909747 3.431121 2.160961 1.088098 13 H 2.158741 3.415667 3.884648 3.400126 2.158403 14 H 4.830838 4.545176 3.364545 2.182805 2.764610 15 S 4.600831 3.744632 2.575858 2.575967 3.744725 16 O 6.005767 5.048955 3.827539 3.827705 5.049166 17 O 4.504749 3.899619 3.124587 3.124641 3.899594 18 H 4.903299 4.234428 2.875802 2.175829 3.303062 19 H 4.534592 3.302951 2.175835 2.875925 4.234562 6 7 8 9 10 6 C 0.000000 7 H 4.830715 0.000000 8 H 2.158744 4.824262 0.000000 9 H 3.416218 2.623897 2.486618 0.000000 10 C 4.242470 1.096049 4.698436 2.854809 0.000000 11 C 3.803956 3.583355 5.323784 4.556363 2.523250 12 H 2.163602 5.471572 4.312272 4.997698 4.556411 13 H 1.089392 5.893185 2.483622 4.312267 5.323738 14 H 4.109266 4.612691 5.893341 5.471579 3.583311 15 S 4.600846 2.549326 5.563071 4.273274 1.866432 16 O 6.005835 3.237406 6.965885 5.453443 2.744124 17 O 4.504701 3.166998 5.330626 4.404684 2.801586 18 H 4.534645 3.810766 5.986000 4.994114 2.738525 19 H 4.903351 1.744838 5.445388 3.536381 1.105069 11 12 13 14 15 11 C 0.000000 12 H 2.854910 0.000000 13 H 4.698506 2.486620 0.000000 14 H 1.096033 2.624074 4.824440 0.000000 15 S 1.866690 4.273422 5.563077 2.549554 0.000000 16 O 2.744501 5.453795 6.965975 3.237852 1.444567 17 O 2.801756 4.404644 5.330525 3.167153 1.448515 18 H 1.105052 3.536598 5.445486 1.744849 2.461520 19 H 2.738541 4.994307 5.986066 3.810750 2.461327 16 17 18 19 16 O 0.000000 17 O 2.450426 0.000000 18 H 2.892196 3.687737 0.000000 19 H 2.891823 3.687615 2.488222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3065902 0.7374536 0.6784253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5499939330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000206 -0.000001 0.000633 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723547209315E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.28D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.56D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.18D-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 -0.000502429 0.000408942 -0.003531035 2 6 0.001052053 -0.000770250 -0.001644317 3 6 0.003522583 -0.000431543 0.008511126 4 6 0.003532247 0.000419214 0.008519394 5 6 0.001059377 0.000767699 -0.001648372 6 6 -0.000500756 -0.000405863 -0.003537263 7 1 0.000929862 0.000529975 0.002389348 8 1 -0.000055172 -0.000019447 -0.000378788 9 1 -0.000050914 -0.000063926 -0.000283768 10 6 0.008269100 0.002906216 0.014974644 11 6 0.008301423 -0.002941889 0.015006994 12 1 -0.000050270 0.000063741 -0.000284523 13 1 -0.000055139 0.000020139 -0.000380000 14 1 0.000932564 -0.000532747 0.002391411 15 16 -0.015393644 0.000034920 -0.024655893 16 8 -0.006022521 0.000011800 -0.004770738 17 8 -0.004918577 0.000005181 -0.012665165 18 1 -0.000024086 0.001391245 0.000994678 19 1 -0.000025701 -0.001393406 0.000992265 ------------------------------------------------------------------- Cartesian Forces: Max 0.024655893 RMS 0.005799749 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 = 0.000001348 at pt 33 Maximum DWI gradient std dev = 0.002361879 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 = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 4.39750 # 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 -2.909846 -0.699182 0.407274 2 6 0 -1.821190 -1.411703 -0.115669 3 6 0 -0.710919 -0.710888 -0.586113 4 6 0 -0.711047 0.711142 -0.585886 5 6 0 -1.821426 1.411563 -0.115078 6 6 0 -2.909941 0.698631 0.407613 7 1 0 0.778983 -2.301186 -0.438540 8 1 0 -3.752097 -1.242396 0.834358 9 1 0 -1.821983 -2.499692 -0.102088 10 6 0 0.666805 -1.259794 -0.765064 11 6 0 0.666601 1.260241 -0.764781 12 1 0 -1.822412 2.499545 -0.101032 13 1 0 -3.752248 1.241517 0.835005 14 1 0 0.778718 2.301537 -0.437972 15 16 0 1.627805 0.000054 0.184423 16 8 0 3.020821 -0.000001 -0.196615 17 8 0 1.370019 -0.000118 1.609125 18 1 0 0.993215 1.261785 -1.821251 19 1 0 0.993464 -1.261067 -1.821534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402258 0.000000 3 C 2.412931 1.394691 0.000000 4 C 2.794655 2.441310 1.422031 0.000000 5 C 2.431615 2.823266 2.441291 1.394701 0.000000 6 C 1.397813 2.431607 2.794626 2.412950 1.402263 7 H 4.109657 2.767007 2.184178 3.363930 4.544366 8 H 1.089436 2.158615 3.398383 3.883476 3.416492 9 H 2.164424 1.088074 2.160686 3.431864 3.911276 10 C 3.805403 2.575832 1.493801 2.411467 3.708089 11 C 4.243115 3.708064 2.411396 1.493796 2.575906 12 H 3.416539 3.911276 3.431852 2.160695 1.088073 13 H 2.158451 3.416481 3.883446 3.398401 2.158621 14 H 4.829519 4.544398 3.363877 2.184178 2.767141 15 S 4.596615 3.738808 2.562966 2.563055 3.738884 16 O 6.002195 5.044257 3.818763 3.818913 5.044455 17 O 4.500042 3.892468 3.107180 3.107217 3.892434 18 H 4.903631 4.239980 2.884628 2.175740 3.294793 19 H 4.529804 3.294684 2.175748 2.884752 4.240112 6 7 8 9 10 6 C 0.000000 7 H 4.829393 0.000000 8 H 2.158454 4.824106 0.000000 9 H 3.416536 2.630139 2.486577 0.000000 10 C 4.243078 1.097132 4.699484 2.858487 0.000000 11 C 3.805465 3.578103 5.324033 4.557335 2.520035 12 H 2.164423 5.470666 4.312860 4.999237 4.557387 13 H 1.089436 5.891071 2.483913 4.312854 5.323984 14 H 4.109809 4.602723 5.891229 5.470673 3.578071 15 S 4.596625 2.530669 5.559627 4.269878 1.847232 16 O 6.002259 3.221772 6.962677 5.450701 2.729763 17 O 4.499993 3.136426 5.327250 4.400568 2.778141 18 H 4.529857 3.827865 5.986750 5.002956 2.753260 19 H 4.903681 1.743709 5.438241 3.523837 1.105819 11 12 13 14 15 11 C 0.000000 12 H 2.858606 0.000000 13 H 4.699563 2.486577 0.000000 14 H 1.097119 2.630327 4.824289 0.000000 15 S 1.847423 4.270005 5.559628 2.530839 0.000000 16 O 2.730087 5.451035 6.962763 3.222166 1.444190 17 O 2.778260 4.400520 5.327151 3.136536 1.447836 18 H 1.105807 3.524054 5.438338 1.743718 2.453039 19 H 2.753282 5.003149 5.986812 3.827859 2.452892 16 17 18 19 16 O 0.000000 17 O 2.446599 0.000000 18 H 2.888380 3.674489 0.000000 19 H 2.888049 3.674399 2.522853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3227501 0.7401345 0.6792878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9012019662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000159 -0.000001 0.000661 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748793990287E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.17D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.95D-09 Max=6.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000500508 0.000264770 -0.003616441 2 6 0.000928709 -0.000688365 -0.001166685 3 6 0.003334229 -0.000371335 0.007914811 4 6 0.003343314 0.000359032 0.007922734 5 6 0.000936730 0.000685573 -0.001170032 6 6 -0.000498439 -0.000261176 -0.003622673 7 1 0.000623266 0.000336801 0.002127305 8 1 -0.000098688 -0.000004938 -0.000442037 9 1 -0.000048478 -0.000056335 -0.000274110 10 6 0.005631720 0.000215482 0.012203251 11 6 0.005656464 -0.000243064 0.012230236 12 1 -0.000047663 0.000056146 -0.000274739 13 1 -0.000098598 0.000005744 -0.000443280 14 1 0.000625261 -0.000338965 0.002129093 15 16 -0.010133021 0.000025217 -0.019241566 16 8 -0.004560631 0.000012025 -0.005585559 17 8 -0.005021833 0.000005101 -0.010498748 18 1 -0.000035175 0.001389772 0.000905308 19 1 -0.000036659 -0.001391485 0.000903135 ------------------------------------------------------------------- Cartesian Forces: Max 0.019241566 RMS 0.004624584 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 = 0.000000892 at pt 33 Maximum DWI gradient std dev = 0.002857616 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 = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 4.64143 # 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 -2.910541 -0.698902 0.402686 2 6 0 -1.820112 -1.412510 -0.116849 3 6 0 -0.706910 -0.711296 -0.576578 4 6 0 -0.707028 0.711535 -0.576340 5 6 0 -1.820338 1.412366 -0.116262 6 6 0 -2.910633 0.698356 0.403017 7 1 0 0.786223 -2.297915 -0.408494 8 1 0 -3.753932 -1.242385 0.827277 9 1 0 -1.822693 -2.500500 -0.106010 10 6 0 0.672511 -1.260792 -0.751149 11 6 0 0.672334 1.261209 -0.750835 12 1 0 -1.823109 2.500351 -0.104962 13 1 0 -3.754081 1.241519 0.827906 14 1 0 0.785982 2.298237 -0.407902 15 16 0 1.624102 0.000064 0.176462 16 8 0 3.017189 0.000011 -0.202225 17 8 0 1.365339 -0.000113 1.600213 18 1 0 0.992671 1.282438 -1.809471 19 1 0 0.992900 -1.281741 -1.809783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402921 0.000000 3 C 2.411451 1.393653 0.000000 4 C 2.793437 2.441649 1.422831 0.000000 5 C 2.432139 2.824876 2.441629 1.393663 0.000000 6 C 1.397258 2.432129 2.793406 2.411470 1.402927 7 H 4.108639 2.768028 2.185191 3.363742 4.543759 8 H 1.089477 2.158698 3.396646 3.882211 3.417127 9 H 2.165165 1.088047 2.160475 3.432650 3.912880 10 C 3.805958 2.576533 1.495066 2.413246 3.709872 11 C 4.243776 3.709851 2.413184 1.495068 2.576615 12 H 3.416933 3.912879 3.432637 2.160485 1.088047 13 H 2.158149 3.417114 3.882178 3.396663 2.158704 14 H 4.827439 4.543795 3.363698 2.185194 2.768163 15 S 4.593769 3.734167 2.550827 2.550896 3.734227 16 O 5.999365 5.040038 3.809858 3.809990 5.040219 17 O 4.495055 3.884619 3.088432 3.088451 3.884575 18 H 4.904529 4.247288 2.895441 2.176124 3.285857 19 H 4.524551 3.285751 2.176133 2.895563 4.247415 6 7 8 9 10 6 C 0.000000 7 H 4.827311 0.000000 8 H 2.158153 4.822269 0.000000 9 H 3.416928 2.634194 2.486677 0.000000 10 C 4.243734 1.098165 4.699485 2.859916 0.000000 11 C 3.806025 3.577364 5.324495 4.559760 2.522001 12 H 2.165164 5.470292 4.313376 5.000850 4.559810 13 H 1.089477 5.888178 2.483904 4.313370 5.324443 14 H 4.108792 4.596152 5.888335 5.470301 3.577343 15 S 4.593774 2.514940 5.557921 4.267669 1.831870 16 O 5.999423 3.209396 6.960711 5.448511 2.718172 17 O 4.495005 3.106473 5.324246 4.396212 2.756488 18 H 4.524603 3.850232 5.988105 5.013848 2.773187 19 H 4.904573 1.743254 5.430289 3.509384 1.106252 11 12 13 14 15 11 C 0.000000 12 H 2.860045 0.000000 13 H 4.699570 2.486675 0.000000 14 H 1.098156 2.634384 4.822452 0.000000 15 S 1.832002 4.267774 5.557917 2.515060 0.000000 16 O 2.718445 5.448821 6.960791 3.209740 1.443640 17 O 2.756559 4.396151 5.324149 3.106540 1.447074 18 H 1.106244 3.509597 5.430385 1.743262 2.446859 19 H 2.773216 5.014034 5.988161 3.850237 2.446755 16 17 18 19 16 O 0.000000 17 O 2.444871 0.000000 18 H 2.885574 3.661935 0.000000 19 H 2.885286 3.661878 2.564179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3370234 0.7427084 0.6798668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2085417935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000081 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769619527868E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.09D-05 Max=4.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.76D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597948 0.000166534 -0.003626711 2 6 0.000780386 -0.000571040 -0.000722989 3 6 0.002981410 -0.000305145 0.007160964 4 6 0.002989268 0.000293436 0.007167818 5 6 0.000788531 0.000568221 -0.000725567 6 6 -0.000595671 -0.000162507 -0.003632612 7 1 0.000357082 0.000193977 0.001843421 8 1 -0.000141068 0.000005491 -0.000493452 9 1 -0.000043205 -0.000045130 -0.000244481 10 6 0.003528040 -0.001700773 0.009786767 11 6 0.003544974 0.001681331 0.009807396 12 1 -0.000042267 0.000044947 -0.000244970 13 1 -0.000140932 -0.000004610 -0.000494656 14 1 0.000358381 -0.000195589 0.001844943 15 16 -0.005683859 0.000015592 -0.014536597 16 8 -0.003156969 0.000011828 -0.006165520 17 8 -0.004778841 0.000004575 -0.008332626 18 1 -0.000073073 0.001345659 0.000805346 19 1 -0.000074241 -0.001346797 0.000803528 ------------------------------------------------------------------- Cartesian Forces: Max 0.014536597 RMS 0.003675411 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 = 0.000000432 at pt 33 Maximum DWI gradient std dev = 0.003468410 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 = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 4.88527 # 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 -2.911596 -0.698684 0.397218 2 6 0 -1.819069 -1.413287 -0.117639 3 6 0 -0.702721 -0.711681 -0.566363 4 6 0 -0.702828 0.711902 -0.566116 5 6 0 -1.819283 1.413140 -0.117055 6 6 0 -2.911685 0.698145 0.397541 7 1 0 0.790769 -2.296270 -0.377466 8 1 0 -3.756878 -1.242241 0.818030 9 1 0 -1.823432 -2.501271 -0.109997 10 6 0 0.676641 -1.264177 -0.737744 11 6 0 0.676484 1.264570 -0.737403 12 1 0 -1.823831 2.501119 -0.108957 13 1 0 -3.757025 1.241392 0.818638 14 1 0 0.790546 2.296565 -0.376849 15 16 0 1.621878 0.000070 0.169316 16 8 0 3.014313 0.000024 -0.209446 17 8 0 1.360222 -0.000108 1.591864 18 1 0 0.991328 1.305928 -1.797220 19 1 0 0.991539 -1.305246 -1.797560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403336 0.000000 3 C 2.409934 1.392780 0.000000 4 C 2.792207 2.442039 1.423583 0.000000 5 C 2.432576 2.826427 2.442017 1.392789 0.000000 6 C 1.396829 2.432563 2.792174 2.409953 1.403342 7 H 4.106083 2.767385 2.185662 3.363855 4.543116 8 H 1.089513 2.158666 3.394983 3.880948 3.417558 9 H 2.165800 1.088019 2.160300 3.433406 3.914419 10 C 3.805701 2.575913 1.495748 2.416046 3.712534 11 C 4.244531 3.712521 2.415994 1.495755 2.575996 12 H 3.417336 3.914419 3.433393 2.160309 1.088019 13 H 2.157832 3.417544 3.880913 3.394999 2.158672 14 H 4.824578 4.543158 3.363823 2.185668 2.767515 15 S 4.592666 3.730957 2.539995 2.540044 3.731000 16 O 5.997719 5.036612 3.801349 3.801463 5.036773 17 O 4.490391 3.876515 3.069204 3.069204 3.876458 18 H 4.905797 4.255990 2.907844 2.176843 3.276275 19 H 4.518787 3.276175 2.176852 2.907959 4.256106 6 7 8 9 10 6 C 0.000000 7 H 4.824450 0.000000 8 H 2.157836 4.818846 0.000000 9 H 3.417331 2.635832 2.486887 0.000000 10 C 4.244485 1.099109 4.698617 2.859166 0.000000 11 C 3.805771 3.580809 5.325239 4.563417 2.528747 12 H 2.165799 5.470207 4.313782 5.002390 4.563461 13 H 1.089513 5.884568 2.483632 4.313776 5.325184 14 H 4.106232 4.592835 5.884722 5.470221 3.580797 15 S 4.592666 2.502577 5.558344 4.266718 1.820591 16 O 5.997771 3.200835 6.960457 5.447030 2.709615 17 O 4.490340 3.078132 5.322258 4.391788 2.737193 18 H 4.518836 3.877081 5.989838 5.026366 2.797670 19 H 4.905834 1.743302 5.421508 3.493194 1.106372 11 12 13 14 15 11 C 0.000000 12 H 2.859295 0.000000 13 H 4.698702 2.486883 0.000000 14 H 1.099102 2.636014 4.819022 0.000000 15 S 1.820678 4.266800 5.558335 2.502658 0.000000 16 O 2.709845 5.447312 6.960529 3.201135 1.443030 17 O 2.737224 4.391711 5.322163 3.078160 1.446412 18 H 1.106367 3.493398 5.421598 1.743309 2.443383 19 H 2.797704 5.026540 5.989885 3.877095 2.443313 16 17 18 19 16 O 0.000000 17 O 2.445553 0.000000 18 H 2.884247 3.650712 0.000000 19 H 2.883999 3.650685 2.611175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3490953 0.7450184 0.6800905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4580349655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000018 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786969156204E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000784058 0.000104031 -0.003570222 2 6 0.000600798 -0.000436737 -0.000345146 3 6 0.002522076 -0.000238693 0.006314986 4 6 0.002528298 0.000228091 0.006320233 5 6 0.000608403 0.000434140 -0.000347031 6 6 -0.000781828 -0.000099714 -0.003575422 7 1 0.000162719 0.000110055 0.001562776 8 1 -0.000177595 0.000011353 -0.000526558 9 1 -0.000035908 -0.000032690 -0.000196138 10 6 0.002062605 -0.002701107 0.007880242 11 6 0.002072862 0.002688315 0.007894839 12 1 -0.000034930 0.000032529 -0.000196494 13 1 -0.000177430 -0.000010455 -0.000527648 14 1 0.000163431 -0.000111264 0.001564050 15 16 -0.002366681 0.000007852 -0.010818777 16 8 -0.001977744 0.000011214 -0.006447794 17 8 -0.004159149 0.000003675 -0.006405524 18 1 -0.000112544 0.001247070 0.000710538 19 1 -0.000113325 -0.001247663 0.000709090 ------------------------------------------------------------------- Cartesian Forces: Max 0.010818777 RMS 0.002975302 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 = 0.000000104 at pt 32 Maximum DWI gradient std dev = 0.004219835 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 = 0.24390 NET REACTION COORDINATE UP TO THIS POINT = 5.12917 # 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 -2.913233 -0.698513 0.390898 2 6 0 -1.818180 -1.413970 -0.117974 3 6 0 -0.698631 -0.712020 -0.555814 4 6 0 -0.698728 0.712224 -0.555560 5 6 0 -1.818382 1.413818 -0.117393 6 6 0 -2.913318 0.697981 0.391212 7 1 0 0.792897 -2.295760 -0.346407 8 1 0 -3.761097 -1.242014 0.806633 9 1 0 -1.824146 -2.501937 -0.113540 10 6 0 0.679419 -1.269222 -0.724854 11 6 0 0.679276 1.269596 -0.724492 12 1 0 -1.824524 2.501782 -0.112506 13 1 0 -3.761240 1.241184 0.807220 14 1 0 0.792684 2.296033 -0.345765 15 16 0 1.621093 0.000074 0.163032 16 8 0 3.012287 0.000038 -0.218163 17 8 0 1.355239 -0.000104 1.584339 18 1 0 0.989078 1.331091 -1.784697 19 1 0 0.989276 -1.330416 -1.785063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403556 0.000000 3 C 2.408507 1.392059 0.000000 4 C 2.791056 2.442408 1.424244 0.000000 5 C 2.432900 2.827789 2.442385 1.392066 0.000000 6 C 1.396494 2.432887 2.791022 2.408524 1.403563 7 H 4.102464 2.765404 2.185575 3.364024 4.542268 8 H 1.089542 2.158563 3.393502 3.879783 3.417808 9 H 2.166312 1.087992 2.160137 3.434062 3.915762 10 C 3.804966 2.574346 1.496018 2.419521 3.715740 11 C 4.245430 3.715735 2.419480 1.496028 2.574425 12 H 3.417688 3.915761 3.434047 2.160146 1.087992 13 H 2.157513 3.417793 3.879748 3.393515 2.158567 14 H 4.821182 4.542315 3.364004 2.185583 2.765523 15 S 4.593480 3.729221 2.530798 2.530831 3.729249 16 O 5.997559 5.034170 3.793672 3.793768 5.034311 17 O 4.486862 3.868783 3.050486 3.050469 3.868713 18 H 4.907192 4.265445 2.921098 2.177719 3.266278 19 H 4.512614 3.266187 2.177727 2.921201 4.265547 6 7 8 9 10 6 C 0.000000 7 H 4.821058 0.000000 8 H 2.157518 4.814430 0.000000 9 H 3.417682 2.635460 2.487148 0.000000 10 C 4.245381 1.099945 4.697273 2.856769 0.000000 11 C 3.805033 3.587147 5.326298 4.567806 2.538819 12 H 2.166311 5.470102 4.314063 5.003719 4.567841 13 H 1.089543 5.880560 2.483198 4.314057 5.326241 14 H 4.102603 4.591793 5.880707 5.470123 3.587141 15 S 4.593476 2.493249 5.561023 4.266875 1.812789 16 O 5.997604 3.195752 6.962157 5.446275 2.703707 17 O 4.486809 3.051893 5.322036 4.387534 2.720251 18 H 4.512660 3.906560 5.991662 5.039752 2.825028 19 H 4.907220 1.743612 5.412092 3.475887 1.106254 11 12 13 14 15 11 C 0.000000 12 H 2.856891 0.000000 13 H 4.697354 2.487141 0.000000 14 H 1.099939 2.635625 4.814593 0.000000 15 S 1.812845 4.266936 5.561011 2.493304 0.000000 16 O 2.703902 5.446524 6.962221 3.196015 1.442473 17 O 2.720251 4.387438 5.321943 3.051888 1.445957 18 H 1.106252 3.476074 5.412175 1.743619 2.442273 19 H 2.825062 5.039907 5.991699 3.906579 2.442227 16 17 18 19 16 O 0.000000 17 O 2.448432 0.000000 18 H 2.884286 3.640956 0.000000 19 H 2.884070 3.640952 2.661507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3592555 0.7469324 0.6799318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6480319928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000116 0.000000 0.000626 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801634784839E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.72D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022002 0.000066053 -0.003468127 2 6 0.000397331 -0.000305315 -0.000052725 3 6 0.002026384 -0.000179690 0.005463553 4 6 0.002030895 0.000170500 0.005467039 5 6 0.000403886 0.000303147 -0.000054109 6 6 -0.001020028 -0.000061642 -0.003472364 7 1 0.000046502 0.000074242 0.001306114 8 1 -0.000204828 0.000013393 -0.000539682 9 1 -0.000028471 -0.000021494 -0.000136775 10 6 0.001160052 -0.002929935 0.006464394 11 6 0.001165512 0.002921613 0.006474192 12 1 -0.000027542 0.000021363 -0.000137022 13 1 -0.000204654 -0.000012537 -0.000540591 14 1 0.000046799 -0.000075202 0.001307151 15 16 -0.000169280 0.000002858 -0.008058740 16 8 -0.001110740 0.000010287 -0.006440976 17 8 -0.003215034 0.000002566 -0.004835190 18 1 -0.000137167 0.001102226 0.000627496 19 1 -0.000137614 -0.001102434 0.000626363 ------------------------------------------------------------------- Cartesian Forces: Max 0.008058740 RMS 0.002467503 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 = 0.000000055 at pt 73 Maximum DWI gradient std dev = 0.005041936 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.37322 # 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 -2.915668 -0.698373 0.383728 2 6 0 -1.817574 -1.414516 -0.117850 3 6 0 -0.694863 -0.712306 -0.545175 4 6 0 -0.694953 0.712492 -0.544915 5 6 0 -1.817763 1.414360 -0.117271 6 6 0 -2.915749 0.697850 0.384035 7 1 0 0.793323 -2.295746 -0.315933 8 1 0 -3.766673 -1.241765 0.793198 9 1 0 -1.824815 -2.502460 -0.116181 10 6 0 0.681219 -1.275053 -0.712316 11 6 0 0.681084 1.275413 -0.711937 12 1 0 -1.825171 2.502302 -0.115152 13 1 0 -3.766812 1.240955 0.793766 14 1 0 0.793114 2.295998 -0.315267 15 16 0 1.621540 0.000075 0.157533 16 8 0 3.011033 0.000054 -0.228184 17 8 0 1.351079 -0.000101 1.577720 18 1 0 0.986057 1.356637 -1.771952 19 1 0 0.986247 -1.355964 -1.772341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403657 0.000000 3 C 2.407287 1.391469 0.000000 4 C 2.790071 2.442710 1.424799 0.000000 5 C 2.433112 2.828877 2.442686 1.391474 0.000000 6 C 1.396223 2.433098 2.790037 2.407301 1.403662 7 H 4.098505 2.762714 2.185070 3.364059 4.541159 8 H 1.089564 2.158434 3.392283 3.878806 3.417924 9 H 2.166703 1.087970 2.159972 3.434578 3.916827 10 C 3.804138 2.572315 1.496069 2.423264 3.719131 11 C 4.246520 3.719133 2.423235 1.496079 2.572386 12 H 3.417950 3.916827 3.434563 2.159979 1.087969 13 H 2.157214 3.417909 3.878771 3.392295 2.158437 14 H 4.817667 4.541209 3.364049 2.185079 2.762819 15 S 4.596222 3.728862 2.523294 2.523314 3.728878 16 O 5.999002 5.032756 3.787031 3.787112 5.032876 17 O 4.485346 3.862109 3.033117 3.033087 3.862027 18 H 4.908511 4.275008 2.934450 2.178608 3.256180 19 H 4.506218 3.256099 2.178615 2.934539 4.275093 6 7 8 9 10 6 C 0.000000 7 H 4.817550 0.000000 8 H 2.157218 4.809846 0.000000 9 H 3.417944 2.633872 2.487395 0.000000 10 C 4.246470 1.100682 4.695894 2.853438 0.000000 11 C 3.804200 3.594801 5.327678 4.572393 2.550466 12 H 2.166702 5.469744 4.314228 5.004763 4.572419 13 H 1.089565 5.876608 2.482720 4.314223 5.327622 14 H 4.098630 4.591744 5.876744 5.469771 3.594798 15 S 4.596215 2.486143 5.565885 4.267900 1.807427 16 O 5.999040 3.193217 6.965819 5.446150 2.699688 17 O 4.485292 3.027705 5.324339 4.383766 2.705269 18 H 4.506259 3.936627 5.993340 5.053238 2.853340 19 H 4.908532 1.743999 5.402340 3.458235 1.106003 11 12 13 14 15 11 C 0.000000 12 H 2.853546 0.000000 13 H 4.695967 2.487388 0.000000 14 H 1.100677 2.634014 4.809990 0.000000 15 S 1.807463 4.267941 5.565871 2.486180 0.000000 16 O 2.699856 5.446366 6.965875 3.193447 1.442036 17 O 2.705246 4.383652 5.324248 3.027671 1.445711 18 H 1.106001 3.458402 5.402412 1.744006 2.442746 19 H 2.853371 5.053372 5.993369 3.936647 2.442714 16 17 18 19 16 O 0.000000 17 O 2.452904 0.000000 18 H 2.885145 3.632393 0.000000 19 H 2.884954 3.632406 2.712600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681616 0.7483678 0.6793949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7858465123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000196 0.000000 0.000596 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814143719696E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001265220 0.000043275 -0.003342541 2 6 0.000185768 -0.000190701 0.000152037 3 6 0.001550053 -0.000133222 0.004677128 4 6 0.001553061 0.000125521 0.004679105 5 6 0.000191031 0.000189050 0.000150926 6 6 -0.001263602 -0.000038974 -0.003345733 7 1 -0.000009414 0.000066600 0.001081440 8 1 -0.000221928 0.000013083 -0.000536282 9 1 -0.000023138 -0.000012765 -0.000077177 10 6 0.000643886 -0.002684365 0.005409859 11 6 0.000646373 0.002678646 0.005416252 12 1 -0.000022329 0.000012665 -0.000077360 13 1 -0.000221757 -0.000012307 -0.000536975 14 1 -0.000009361 -0.000067403 0.001082242 15 16 0.001153791 0.000000306 -0.006036057 16 8 -0.000542468 0.000009193 -0.006211572 17 8 -0.002055074 0.000001421 -0.003594061 18 1 -0.000144726 0.000932909 0.000554827 19 1 -0.000144944 -0.000932930 0.000553942 ------------------------------------------------------------------- Cartesian Forces: Max 0.006211572 RMS 0.002083388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005792735 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 5.61733 # 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 -2.919072 -0.698251 0.375684 2 6 0 -1.817372 -1.414907 -0.117307 3 6 0 -0.691574 -0.712543 -0.534567 4 6 0 -0.691658 0.712712 -0.534304 5 6 0 -1.817550 1.414748 -0.116732 6 6 0 -2.919150 0.697739 0.375984 7 1 0 0.792775 -2.295717 -0.286445 8 1 0 -3.773640 -1.241540 0.777846 9 1 0 -1.825483 -2.502832 -0.117641 10 6 0 0.682352 -1.280958 -0.699974 11 6 0 0.682221 1.281305 -0.699582 12 1 0 -1.825818 2.502672 -0.116617 13 1 0 -3.773775 1.240753 0.778397 14 1 0 0.792565 2.295949 -0.285758 15 16 0 1.622984 0.000075 0.152728 16 8 0 3.010390 0.000069 -0.239313 17 8 0 1.348469 -0.000100 1.572040 18 1 0 0.982475 1.381456 -1.759012 19 1 0 0.982660 -1.380782 -1.759421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403702 0.000000 3 C 2.406347 1.390986 0.000000 4 C 2.789313 2.442925 1.425254 0.000000 5 C 2.433226 2.829655 2.442902 1.390990 0.000000 6 C 1.395989 2.433212 2.789281 2.406360 1.403707 7 H 4.094889 2.759946 2.184330 3.363869 4.539840 8 H 1.089580 2.158318 3.391370 3.878073 3.417956 9 H 2.166984 1.087955 2.159795 3.434951 3.917588 10 C 3.803530 2.570226 1.496038 2.426946 3.722434 11 C 4.247841 3.722442 2.426927 1.496048 2.570287 12 H 3.418109 3.917588 3.434937 2.159801 1.087955 13 H 2.156949 3.417942 3.878040 3.391380 2.158320 14 H 4.814456 4.539890 3.363866 2.184338 2.760034 15 S 4.600830 3.729765 2.517415 2.517426 3.729770 16 O 6.002032 5.032329 3.781472 3.781539 5.032429 17 O 4.486713 3.857218 3.017805 3.017765 3.857126 18 H 4.909601 4.284155 2.947293 2.179415 3.246280 19 H 4.499782 3.246210 2.179420 2.947366 4.284226 6 7 8 9 10 6 C 0.000000 7 H 4.814350 0.000000 8 H 2.156954 4.805845 0.000000 9 H 3.418102 2.631856 2.487582 0.000000 10 C 4.247792 1.101333 4.694823 2.849794 0.000000 11 C 3.803586 3.602498 5.329375 4.576782 2.562264 12 H 2.166982 5.469040 4.314301 5.005504 4.576798 13 H 1.089580 5.873149 2.482293 4.314296 5.329322 14 H 4.094998 4.591665 5.873271 5.469071 3.602497 15 S 4.600821 2.480480 5.572784 4.269610 1.803590 16 O 6.002064 3.192283 6.971317 5.446558 2.696850 17 O 4.486658 3.005432 5.329908 4.380943 2.691906 18 H 4.499817 3.965607 5.994697 5.066204 2.880987 19 H 4.909615 1.744368 5.392541 3.440946 1.105702 11 12 13 14 15 11 C 0.000000 12 H 2.849885 0.000000 13 H 4.694887 2.487574 0.000000 14 H 1.101330 2.631972 4.805968 0.000000 15 S 1.803613 4.269634 5.572769 2.480504 0.000000 16 O 2.696996 5.446740 6.971364 3.192486 1.441732 17 O 2.691868 4.380813 5.329819 3.005375 1.445615 18 H 1.105701 3.441090 5.392602 1.744374 2.444017 19 H 2.881012 5.066317 5.994717 3.965624 2.443992 16 17 18 19 16 O 0.000000 17 O 2.458247 0.000000 18 H 2.886201 3.624715 0.000000 19 H 2.886030 3.624739 2.762238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3764133 0.7492705 0.6784917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8794165936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000258 0.000000 0.000565 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824865220429E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001474555 0.000029182 -0.003208370 2 6 -0.000017665 -0.000099721 0.000277496 3 6 0.001126144 -0.000099311 0.003995721 4 6 0.001128005 0.000093028 0.003996605 5 6 -0.000013680 0.000098546 0.000276481 6 6 -0.001473301 -0.000025156 -0.003210614 7 1 -0.000029853 0.000069238 0.000888591 8 1 -0.000229856 0.000011861 -0.000522073 9 1 -0.000021461 -0.000006473 -0.000026743 10 6 0.000347110 -0.002235772 0.004588894 11 6 0.000347976 0.002231482 0.004592999 12 1 -0.000020803 0.000006398 -0.000026899 13 1 -0.000229699 -0.000011184 -0.000522563 14 1 -0.000029914 -0.000069918 0.000889168 15 16 0.001884621 -0.000000649 -0.004521403 16 8 -0.000207015 0.000008058 -0.005845146 17 8 -0.000804148 0.000000376 -0.002598323 18 1 -0.000140910 0.000761818 0.000488430 19 1 -0.000140996 -0.000761802 0.000487749 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845146 RMS 0.001784518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006361517 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 5.86144 # 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 -2.923529 -0.698140 0.366761 2 6 0 -1.817680 -1.415147 -0.116429 3 6 0 -0.688873 -0.712735 -0.524057 4 6 0 -0.688953 0.712888 -0.523793 5 6 0 -1.817847 1.414985 -0.115856 6 6 0 -2.923604 0.697638 0.367056 7 1 0 0.791760 -2.295396 -0.258363 8 1 0 -3.781957 -1.241368 0.760727 9 1 0 -1.826254 -2.503063 -0.117870 10 6 0 0.683000 -1.286461 -0.687802 11 6 0 0.682870 1.286797 -0.687401 12 1 0 -1.826569 2.502900 -0.116852 13 1 0 -3.782088 1.240602 0.761265 14 1 0 0.791547 2.295610 -0.257658 15 16 0 1.625214 0.000074 0.148586 16 8 0 3.010179 0.000085 -0.251335 17 8 0 1.348106 -0.000100 1.567387 18 1 0 0.978497 1.404649 -1.746006 19 1 0 0.978680 -1.403974 -1.746432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403736 0.000000 3 C 2.405714 1.390593 0.000000 4 C 2.788802 2.443052 1.425623 0.000000 5 C 2.433259 2.830132 2.443031 1.390596 0.000000 6 C 1.395778 2.433246 2.788773 2.405724 1.403741 7 H 4.092112 2.757564 2.183503 3.363441 4.538423 8 H 1.089589 2.158237 3.390765 3.877600 3.417943 9 H 2.167171 1.087950 2.159606 3.435195 3.918057 10 C 3.803324 2.568351 1.495998 2.430339 3.725476 11 C 4.249394 3.725487 2.430326 1.496007 2.568401 12 H 3.418166 3.918057 3.435182 2.159610 1.087950 13 H 2.156728 3.417931 3.877571 3.390773 2.158238 14 H 4.811884 4.538472 3.363443 2.183510 2.757635 15 S 4.607186 3.731836 2.513075 2.513078 3.731832 16 O 6.006534 5.032822 3.776967 3.777022 5.032905 17 O 4.491729 3.854840 3.005208 3.005161 3.854742 18 H 4.910328 4.292479 2.959154 2.180075 3.236826 19 H 4.493442 3.236767 2.180079 2.959214 4.292536 6 7 8 9 10 6 C 0.000000 7 H 4.811791 0.000000 8 H 2.156732 4.802957 0.000000 9 H 3.418160 2.629992 2.487686 0.000000 10 C 4.249349 1.101906 4.694263 2.846278 0.000000 11 C 3.803372 3.609437 5.331357 4.580732 2.573258 12 H 2.167169 5.468027 4.314306 5.005963 4.580739 13 H 1.089589 5.870520 2.481971 4.314301 5.331309 14 H 4.092203 4.591006 5.870627 5.468060 3.609437 15 S 4.607175 2.475770 5.581522 4.271922 1.800690 16 O 6.006560 3.192283 6.978437 5.447444 2.694711 17 O 4.491674 2.985175 5.339381 4.379666 2.680106 18 H 4.493472 3.992278 5.995585 5.078155 2.906748 19 H 4.910338 1.744684 5.382931 3.424596 1.105411 11 12 13 14 15 11 C 0.000000 12 H 2.846351 0.000000 13 H 4.694317 2.487678 0.000000 14 H 1.101904 2.630081 4.803060 0.000000 15 S 1.800706 4.271931 5.581505 2.475786 0.000000 16 O 2.694837 5.447595 6.978476 3.192459 1.441550 17 O 2.680057 4.379524 5.339295 2.985101 1.445608 18 H 1.105409 3.424718 5.382982 1.744690 2.445517 19 H 2.906767 5.078249 5.995601 3.992290 2.445495 16 17 18 19 16 O 0.000000 17 O 2.463785 0.000000 18 H 2.886965 3.617803 0.000000 19 H 2.886812 3.617835 2.808622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3843364 0.7496035 0.6772371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9334059460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000307 0.000000 0.000526 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834127258501E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.80D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626553 0.000019589 -0.003073155 2 6 -0.000200550 -0.000033923 0.000336134 3 6 0.000769765 -0.000074844 0.003433420 4 6 0.000770853 0.000069817 0.003433629 5 6 -0.000197663 0.000033129 0.000335115 6 6 -0.001625617 -0.000015958 -0.003074661 7 1 -0.000033934 0.000071071 0.000726211 8 1 -0.000230304 0.000010652 -0.000502187 9 1 -0.000023682 -0.000002060 0.000009213 10 6 0.000160086 -0.001757893 0.003925291 11 6 0.000160172 0.001754449 0.003927864 12 1 -0.000023175 0.000002007 0.000009058 13 1 -0.000230166 -0.000010076 -0.000502510 14 1 -0.000034032 -0.000071629 0.000726586 15 16 0.002244049 -0.000000800 -0.003356032 16 8 -0.000033993 0.000006972 -0.005421171 17 8 0.000418674 -0.000000479 -0.001783878 18 1 -0.000131955 0.000605561 0.000425790 19 1 -0.000131977 -0.000605584 0.000425284 ------------------------------------------------------------------- Cartesian Forces: Max 0.005421171 RMS 0.001556996 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 = 0.000000088 at pt 46 Maximum DWI gradient std dev = 0.006621088 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.10548 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928995 -0.698037 0.357039 2 6 0 -1.818563 -1.415256 -0.115335 3 6 0 -0.686826 -0.712887 -0.513718 4 6 0 -0.686903 0.713025 -0.513454 5 6 0 -1.818723 1.415092 -0.114766 6 6 0 -2.929067 0.697546 0.357329 7 1 0 0.790557 -2.294717 -0.232165 8 1 0 -3.791461 -1.241256 0.742110 9 1 0 -1.827260 -2.503175 -0.117058 10 6 0 0.683238 -1.291286 -0.675897 11 6 0 0.683107 1.291612 -0.675489 12 1 0 -1.827558 2.503010 -0.116045 13 1 0 -3.791588 1.240511 0.742638 14 1 0 0.790341 2.294913 -0.231447 15 16 0 1.628036 0.000073 0.145118 16 8 0 3.010227 0.000101 -0.263995 17 8 0 1.350518 -0.000102 1.563876 18 1 0 0.974238 1.425525 -1.733171 19 1 0 0.974419 -1.424851 -1.733610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403780 0.000000 3 C 2.405361 1.390274 0.000000 4 C 2.788518 2.443100 1.425913 0.000000 5 C 2.433232 2.830348 2.443082 1.390276 0.000000 6 C 1.395584 2.433221 2.788493 2.405370 1.403784 7 H 4.090429 2.755832 2.182686 3.362815 4.537048 8 H 1.089593 2.158197 3.390433 3.877362 3.417911 9 H 2.167282 1.087955 2.159412 3.435329 3.918277 10 C 3.803568 2.566828 1.495969 2.433298 3.728158 11 C 4.251129 3.728171 2.433291 1.495977 2.566869 12 H 3.418139 3.918276 3.435318 2.159415 1.087955 13 H 2.156553 3.417900 3.877337 3.390439 2.158197 14 H 4.810148 4.537093 3.362820 2.182692 2.755887 15 S 4.615062 3.734975 2.510172 2.510171 3.734965 16 O 6.012275 5.034139 3.773449 3.773495 5.034206 17 O 4.500867 3.855579 2.995869 2.995819 3.855477 18 H 4.910572 4.299670 2.969681 2.180540 3.227999 19 H 4.487284 3.227949 2.180542 2.969729 4.299718 6 7 8 9 10 6 C 0.000000 7 H 4.810067 0.000000 8 H 2.156556 4.801445 0.000000 9 H 3.418134 2.628624 2.487709 0.000000 10 C 4.251089 1.102401 4.694270 2.843162 0.000000 11 C 3.803608 3.615223 5.333551 4.584124 2.582898 12 H 2.167281 5.466826 4.314264 5.006185 4.584126 13 H 1.089594 5.868912 2.481767 4.314260 5.333507 14 H 4.090505 4.589629 5.869004 5.466860 3.615222 15 S 4.615050 2.471795 5.591801 4.274816 1.798421 16 O 6.012295 3.192826 6.986858 5.448785 2.692996 17 O 4.500813 2.967250 5.353103 4.380546 2.670019 18 H 4.487308 4.015838 5.995883 5.088702 2.929773 19 H 4.910581 1.744939 5.373687 3.409608 1.105162 11 12 13 14 15 11 C 0.000000 12 H 2.843221 0.000000 13 H 4.694315 2.487701 0.000000 14 H 1.102400 2.628691 4.801529 0.000000 15 S 1.798432 4.274813 5.591783 2.471806 0.000000 16 O 2.693105 5.448909 6.986889 3.192979 1.441467 17 O 2.669965 4.380396 5.353019 2.967166 1.445645 18 H 1.105161 3.409711 5.373728 1.744944 2.446903 19 H 2.929787 5.088780 5.995897 4.015846 2.446884 16 17 18 19 16 O 0.000000 17 O 2.468956 0.000000 18 H 2.887138 3.611719 0.000000 19 H 2.887001 3.611755 2.850376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919897 0.7493593 0.6756625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9502867522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000347 0.000000 0.000473 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842256186164E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001714999 0.000012275 -0.002940316 2 6 -0.000354959 0.000008916 0.000342424 3 6 0.000484254 -0.000056519 0.002986389 4 6 0.000484862 0.000052553 0.002986237 5 6 -0.000352929 -0.000009430 0.000341367 6 6 -0.001714315 -0.000009097 -0.002941323 7 1 -0.000032347 0.000068069 0.000593890 8 1 -0.000225245 0.000009809 -0.000479924 9 1 -0.000028822 0.000000979 0.000029989 10 6 0.000027936 -0.001335671 0.003388084 11 6 0.000027701 0.001332810 0.003389631 12 1 -0.000028448 -0.000001019 0.000029826 13 1 -0.000225132 -0.000009323 -0.000480133 14 1 -0.000032441 -0.000068508 0.000594104 15 16 0.002381954 -0.000000658 -0.002448990 16 8 0.000032711 0.000005986 -0.005002526 17 8 0.001513622 -0.000001097 -0.001123251 18 1 -0.000121701 0.000473532 0.000367438 19 1 -0.000121700 -0.000473608 0.000367084 ------------------------------------------------------------------- Cartesian Forces: Max 0.005002526 RMS 0.001394131 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 = 0.000000068 at pt 46 Maximum DWI gradient std dev = 0.006460435 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 6.34950 # 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 -2.935292 -0.697943 0.346696 2 6 0 -1.820031 -1.415266 -0.114172 3 6 0 -0.685442 -0.713001 -0.503638 4 6 0 -0.685518 0.713127 -0.503375 5 6 0 -1.820185 1.415101 -0.113607 6 6 0 -2.935362 0.697463 0.346984 7 1 0 0.789289 -2.293738 -0.208221 8 1 0 -3.801852 -1.241196 0.722415 9 1 0 -1.828615 -2.503198 -0.115556 10 6 0 0.683099 -1.295322 -0.664399 11 6 0 0.682968 1.295639 -0.663987 12 1 0 -1.828900 2.503031 -0.114551 13 1 0 -3.801975 1.240470 0.722936 14 1 0 0.789070 2.293919 -0.207496 15 16 0 1.631261 0.000072 0.142337 16 8 0 3.010376 0.000116 -0.277009 17 8 0 1.355897 -0.000105 1.561562 18 1 0 0.969790 1.443695 -1.720766 19 1 0 0.969971 -1.443024 -1.721216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403837 0.000000 3 C 2.405228 1.390019 0.000000 4 C 2.788409 2.443084 1.426128 0.000000 5 C 2.433166 2.830367 2.443069 1.390020 0.000000 6 C 1.395406 2.433157 2.788388 2.405235 1.403840 7 H 4.089866 2.754834 2.181933 3.362054 4.535834 8 H 1.089594 2.158192 3.390310 3.877303 3.417872 9 H 2.167338 1.087966 2.159225 3.435377 3.918308 10 C 3.804199 2.565697 1.495944 2.435757 3.730442 11 C 4.252958 3.730457 2.435753 1.495951 2.565729 12 H 3.418054 3.918308 3.435367 2.159228 1.087966 13 H 2.156419 3.417863 3.877282 3.390315 2.158192 14 H 4.809287 4.535876 3.362061 2.181938 2.754877 15 S 4.624111 3.739037 2.508560 2.508556 3.739023 16 O 6.018909 5.036136 3.770805 3.770843 5.036190 17 O 4.514110 3.859701 2.990040 2.989990 3.859598 18 H 4.910263 4.305567 2.978680 2.180783 3.219898 19 H 4.481349 3.219856 2.180785 2.978719 4.305608 6 7 8 9 10 6 C 0.000000 7 H 4.809217 0.000000 8 H 2.156421 4.801302 0.000000 9 H 3.418049 2.627904 2.487671 0.000000 10 C 4.252923 1.102818 4.694781 2.840581 0.000000 11 C 3.804233 3.619758 5.335846 4.586936 2.590961 12 H 2.167337 5.465591 4.314197 5.006229 4.586934 13 H 1.089594 5.868338 2.481666 4.314194 5.335807 14 H 4.089928 4.587657 5.868418 5.465625 3.619758 15 S 4.624098 2.468476 5.603209 4.278272 1.796631 16 O 6.018926 3.193701 6.996153 5.450549 2.691552 17 O 4.514057 2.951937 5.370926 4.383984 2.661794 18 H 4.481369 4.035936 5.995527 5.097620 2.949630 19 H 4.910271 1.745140 5.364920 3.396203 1.104976 11 12 13 14 15 11 C 0.000000 12 H 2.840626 0.000000 13 H 4.694818 2.487664 0.000000 14 H 1.102817 2.627951 4.801370 0.000000 15 S 1.796639 4.278260 5.603190 2.468482 0.000000 16 O 2.691646 5.450648 6.996178 3.193833 1.441461 17 O 2.661739 4.383832 5.370845 2.951848 1.445693 18 H 1.104975 3.396290 5.364954 1.745145 2.448008 19 H 2.949640 5.097686 5.995539 4.035941 2.447991 16 17 18 19 16 O 0.000000 17 O 2.473387 0.000000 18 H 2.886580 3.606566 0.000000 19 H 2.886458 3.606603 2.886719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992851 0.7485793 0.6738244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9331118195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000379 0.000000 0.000408 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849559683760E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001747325 0.000006410 -0.002811990 2 6 -0.000477195 0.000033618 0.000312344 3 6 0.000265462 -0.000042187 0.002639488 4 6 0.000265787 0.000039070 0.002639160 5 6 -0.000475790 -0.000033940 0.000311261 6 6 -0.001746842 -0.000003677 -0.002812708 7 1 -0.000029756 0.000061161 0.000490664 8 1 -0.000216782 0.000009244 -0.000457005 9 1 -0.000035295 0.000002946 0.000038308 10 6 -0.000070725 -0.000997780 0.002965740 11 6 -0.000071053 0.000995372 0.002966613 12 1 -0.000035026 -0.000002975 0.000038139 13 1 -0.000216695 -0.000008833 -0.000457143 14 1 -0.000029833 -0.000061496 0.000490766 15 16 0.002395497 -0.000000476 -0.001748227 16 8 0.000034028 0.000005132 -0.004630047 17 8 0.002415256 -0.000001475 -0.000607182 18 1 -0.000111859 0.000368964 0.000316027 19 1 -0.000111852 -0.000369079 0.000315792 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630047 RMS 0.001285438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005913340 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.59354 # 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 -2.942165 -0.697860 0.335968 2 6 0 -1.822028 -1.415212 -0.113077 3 6 0 -0.684669 -0.713080 -0.493894 4 6 0 -0.684743 0.713195 -0.493632 5 6 0 -1.822177 1.415046 -0.112515 6 6 0 -2.942233 0.697390 0.336253 7 1 0 0.787996 -2.292562 -0.186613 8 1 0 -3.812761 -1.241175 0.702134 9 1 0 -1.830373 -2.503160 -0.113759 10 6 0 0.682625 -1.298589 -0.653395 11 6 0 0.682492 1.298896 -0.652980 12 1 0 -1.830648 2.502993 -0.112761 13 1 0 -3.812881 1.240466 0.702650 14 1 0 0.787773 2.292730 -0.185884 15 16 0 1.634721 0.000072 0.140210 16 8 0 3.010495 0.000130 -0.290132 17 8 0 1.364048 -0.000110 1.560379 18 1 0 0.965250 1.459153 -1.708952 19 1 0 0.965432 -1.458487 -1.709409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403902 0.000000 3 C 2.405242 1.389820 0.000000 4 C 2.788416 2.443022 1.426274 0.000000 5 C 2.433080 2.830258 2.443009 1.389821 0.000000 6 C 1.395250 2.433073 2.788398 2.405248 1.403905 7 H 4.090264 2.754519 2.181267 3.361219 4.534849 8 H 1.089590 2.158211 3.390329 3.877359 3.417834 9 H 2.167359 1.087980 2.159058 3.435362 3.918215 10 C 3.805103 2.564923 1.495912 2.437722 3.732345 11 C 4.254784 3.732359 2.437721 1.495918 2.564948 12 H 3.417936 3.918215 3.435354 2.159060 1.087980 13 H 2.156319 3.417826 3.877341 3.390333 2.158211 14 H 4.809199 4.534887 3.361227 2.181272 2.754551 15 S 4.633931 3.743835 2.508036 2.508030 3.743818 16 O 6.026055 5.038632 3.768875 3.768906 5.038675 17 O 4.530950 3.867047 2.987575 2.987526 3.866946 18 H 4.909408 4.310187 2.986167 2.180810 3.212523 19 H 4.475648 3.212488 2.180811 2.986200 4.310223 6 7 8 9 10 6 C 0.000000 7 H 4.809138 0.000000 8 H 2.156321 4.802317 0.000000 9 H 3.417933 2.627835 2.487599 0.000000 10 C 4.254753 1.103164 4.695662 2.838549 0.000000 11 C 3.805131 3.623148 5.338126 4.589214 2.597485 12 H 2.167358 5.464439 4.314119 5.006153 4.589210 13 H 1.089591 5.868658 2.481642 4.314117 5.338093 14 H 4.090316 4.585293 5.868729 5.464473 3.623147 15 S 4.633918 2.465751 5.615293 4.282237 1.795221 16 O 6.026068 3.194786 7.005872 5.452667 2.690280 17 O 4.530899 2.939244 5.392233 4.390026 2.655406 18 H 4.475664 4.052690 5.994539 5.104907 2.966348 19 H 4.909418 1.745300 5.356667 3.384371 1.104859 11 12 13 14 15 11 C 0.000000 12 H 2.838583 0.000000 13 H 4.695692 2.487593 0.000000 14 H 1.103163 2.627867 4.802372 0.000000 15 S 1.795226 4.282218 5.615273 2.465754 0.000000 16 O 2.690362 5.452746 7.005891 3.194898 1.441508 17 O 2.655352 4.389875 5.392154 2.939157 1.445733 18 H 1.104858 3.384446 5.356696 1.745304 2.448777 19 H 2.966355 5.104965 5.994552 4.052694 2.448762 16 17 18 19 16 O 0.000000 17 O 2.476929 0.000000 18 H 2.885276 3.602362 0.000000 19 H 2.885168 3.602398 2.917640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4061198 0.7473525 0.6717972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8869559771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000401 0.000000 0.000340 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856291713151E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001737758 0.000001984 -0.002690004 2 6 -0.000567415 0.000046010 0.000261394 3 6 0.000104303 -0.000030892 0.002372518 4 6 0.000104466 0.000028431 0.002372127 5 6 -0.000566454 -0.000046199 0.000260306 6 6 -0.001737428 0.000000349 -0.002690566 7 1 -0.000027765 0.000053169 0.000413512 8 1 -0.000206718 0.000008753 -0.000434383 9 1 -0.000041633 0.000004050 0.000038286 10 6 -0.000143607 -0.000743985 0.002646093 11 6 -0.000143933 0.000741944 0.002646548 12 1 -0.000041444 -0.000004071 0.000038115 13 1 -0.000206656 -0.000008406 -0.000434484 14 1 -0.000027823 -0.000053421 0.000413540 15 16 0.002345041 -0.000000325 -0.001215660 16 8 -0.000001280 0.000004400 -0.004321010 17 8 0.003102154 -0.000001652 -0.000224448 18 1 -0.000103026 0.000290461 0.000274132 19 1 -0.000103023 -0.000290600 0.000273982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321010 RMS 0.001215460 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.005202093 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 6.83766 # 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 -2.949361 -0.697788 0.325066 2 6 0 -1.824457 -1.415121 -0.112146 3 6 0 -0.684407 -0.713126 -0.484523 4 6 0 -0.684481 0.713232 -0.484262 5 6 0 -1.824604 1.414954 -0.111589 6 6 0 -2.949428 0.697327 0.325349 7 1 0 0.786677 -2.291274 -0.167102 8 1 0 -3.823857 -1.241179 0.681687 9 1 0 -1.832524 -2.503086 -0.111981 10 6 0 0.681871 -1.301193 -0.642872 11 6 0 0.681737 1.301493 -0.642456 12 1 0 -1.832790 2.502918 -0.110992 13 1 0 -3.823975 1.240486 0.682199 14 1 0 0.786452 2.291431 -0.166371 15 16 0 1.638287 0.000071 0.138662 16 8 0 3.010489 0.000143 -0.303211 17 8 0 1.374514 -0.000115 1.560151 18 1 0 0.960706 1.472228 -1.697737 19 1 0 0.960887 -1.471569 -1.698200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 C 2.405345 1.389668 0.000000 4 C 2.788489 2.442929 1.426358 0.000000 5 C 2.432988 2.830075 2.442919 1.389669 0.000000 6 C 1.395116 2.432982 2.788475 2.405350 1.403971 7 H 4.091382 2.754757 2.180687 3.360350 4.534092 8 H 1.089585 2.158245 3.390432 3.877479 3.417798 9 H 2.167357 1.087995 2.158916 3.435302 3.918049 10 C 3.806159 2.564436 1.495865 2.439259 3.733916 11 C 4.256536 3.733930 2.439258 1.495870 2.564456 12 H 3.417807 3.918049 3.435295 2.158917 1.087995 13 H 2.156247 3.417792 3.877464 3.390435 2.158245 14 H 4.809703 4.534128 3.360359 2.180690 2.754782 15 S 4.644165 3.749170 2.508369 2.508363 3.749150 16 O 6.033379 5.041447 3.767477 3.767503 5.041481 17 O 4.550613 3.877143 2.988015 2.987968 3.877046 18 H 4.908088 4.313702 2.992333 2.180651 3.205791 19 H 4.470166 3.205760 2.180652 2.992363 4.313735 6 7 8 9 10 6 C 0.000000 7 H 4.809649 0.000000 8 H 2.156249 4.804182 0.000000 9 H 3.417804 2.628329 2.487514 0.000000 10 C 4.256509 1.103450 4.696769 2.837001 0.000000 11 C 3.806182 3.625596 5.340310 4.591049 2.602686 12 H 2.167357 5.463427 4.314042 5.006005 4.591044 13 H 1.089585 5.869647 2.481666 4.314040 5.340280 14 H 4.091425 4.582705 5.869709 5.463460 3.625595 15 S 4.644152 2.463533 5.627663 4.286624 1.794106 16 O 6.033388 3.196006 7.015639 5.455043 2.689109 17 O 4.550565 2.928884 5.416180 4.398407 2.650636 18 H 4.470179 4.066581 5.993019 5.110761 2.980328 19 H 4.908098 1.745431 5.348899 3.373909 1.104805 11 12 13 14 15 11 C 0.000000 12 H 2.837027 0.000000 13 H 4.696794 2.487509 0.000000 14 H 1.103449 2.628350 4.804226 0.000000 15 S 1.794110 4.286601 5.627643 2.463534 0.000000 16 O 2.689179 5.455107 7.015653 3.196102 1.441593 17 O 2.650585 4.398261 5.416104 2.928802 1.445755 18 H 1.104804 3.373974 5.348922 1.745434 2.449229 19 H 2.980334 5.110813 5.993033 4.066583 2.449216 16 17 18 19 16 O 0.000000 17 O 2.479623 0.000000 18 H 2.883288 3.599009 0.000000 19 H 2.883193 3.599044 2.943797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124499 0.7457892 0.6696534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8182257304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000413 0.000000 0.000278 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862632314275E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001700459 -0.000001288 -0.002575830 2 6 -0.000629221 0.000051230 0.000202343 3 6 -0.000010571 -0.000022007 0.002165325 4 6 -0.000010495 0.000020039 0.002164920 5 6 -0.000628576 -0.000051337 0.000201275 6 6 -0.001700251 0.000003287 -0.002576324 7 1 -0.000026682 0.000046263 0.000357708 8 1 -0.000196200 0.000008226 -0.000412719 9 1 -0.000046939 0.000004546 0.000033690 10 6 -0.000195371 -0.000561534 0.002411398 11 6 -0.000195655 0.000559789 0.002411610 12 1 -0.000046808 -0.000004560 0.000033522 13 1 -0.000196157 -0.000007930 -0.000412803 14 1 -0.000026726 -0.000046457 0.000357697 15 16 0.002265661 -0.000000228 -0.000818186 16 8 -0.000054937 0.000003785 -0.004073892 17 8 0.003590027 -0.000001679 0.000045449 18 1 -0.000095321 0.000233868 0.000242456 19 1 -0.000095319 -0.000234012 0.000242360 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073892 RMS 0.001168812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004565912 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.08186 # 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 -2.956690 -0.697728 0.314134 2 6 0 -1.827216 -1.415010 -0.111427 3 6 0 -0.684548 -0.713146 -0.475515 4 6 0 -0.684621 0.713244 -0.475256 5 6 0 -1.827360 1.414843 -0.110875 6 6 0 -2.956757 0.697275 0.314415 7 1 0 0.785318 -2.289922 -0.149263 8 1 0 -3.834904 -1.241199 0.661351 9 1 0 -1.835012 -2.502991 -0.110418 10 6 0 0.680900 -1.303278 -0.632749 11 6 0 0.680765 1.303570 -0.632332 12 1 0 -1.835273 2.502823 -0.109437 13 1 0 -3.835021 1.240521 0.661858 14 1 0 0.785091 2.290071 -0.148533 15 16 0 1.641875 0.000071 0.137589 16 8 0 3.010303 0.000154 -0.316183 17 8 0 1.386771 -0.000120 1.560661 18 1 0 0.956222 1.483415 -1.687022 19 1 0 0.956403 -1.482763 -1.687489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404032 0.000000 3 C 2.405497 1.389555 0.000000 4 C 2.788598 2.442818 1.426390 0.000000 5 C 2.432894 2.829853 2.442809 1.389556 0.000000 6 C 1.395004 2.432890 2.788586 2.405501 1.404034 7 H 4.092975 2.755402 2.180177 3.359464 4.533524 8 H 1.089578 2.158288 3.390583 3.877629 3.417766 9 H 2.167344 1.088010 2.158799 3.435211 3.917841 10 C 3.807275 2.564158 1.495803 2.440453 3.735224 11 C 4.258177 3.735236 2.440454 1.495807 2.564174 12 H 3.417677 3.917842 3.435205 2.158800 1.088010 13 H 2.156197 3.417761 3.877617 3.390585 2.158288 14 H 4.810606 4.533558 3.359474 2.180180 2.755421 15 S 4.654556 3.754870 2.509345 2.509338 3.754850 16 O 6.040641 5.044423 3.766445 3.766466 5.044450 17 O 4.572324 3.889410 2.990783 2.990738 3.889318 18 H 4.906413 4.316351 2.997458 2.180345 3.199573 19 H 4.464871 3.199546 2.180346 2.997484 4.316383 6 7 8 9 10 6 C 0.000000 7 H 4.810558 0.000000 8 H 2.156198 4.806596 0.000000 9 H 3.417675 2.629266 2.487431 0.000000 10 C 4.258154 1.103689 4.697982 2.835835 0.000000 11 C 3.807294 3.627323 5.342353 4.592542 2.606848 12 H 2.167343 5.462554 4.313970 5.005814 4.592536 13 H 1.089578 5.871071 2.481720 4.313969 5.342327 14 H 4.093011 4.579993 5.871127 5.462585 3.627323 15 S 4.654543 2.461715 5.640052 4.291337 1.793212 16 O 6.040648 3.197322 7.025197 5.457578 2.687986 17 O 4.572278 2.920407 5.441960 4.408714 2.647172 18 H 4.464881 4.078233 5.991099 5.115477 2.992148 19 H 4.906424 1.745542 5.341537 3.364524 1.104805 11 12 13 14 15 11 C 0.000000 12 H 2.835855 0.000000 13 H 4.698003 2.487427 0.000000 14 H 1.103689 2.629278 4.806633 0.000000 15 S 1.793215 4.291310 5.640032 2.461715 0.000000 16 O 2.688046 5.457628 7.025207 3.197404 1.441702 17 O 2.647126 4.408574 5.441888 2.920332 1.445757 18 H 1.104804 3.364582 5.341558 1.745545 2.449415 19 H 2.992153 5.115525 5.991114 4.078235 2.449403 16 17 18 19 16 O 0.000000 17 O 2.481612 0.000000 18 H 2.880714 3.596345 0.000000 19 H 2.880630 3.596377 2.966177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182938 0.7439934 0.6674505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7331768517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000419 0.000000 0.000230 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868693274684E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001646410 -0.000003670 -0.002470123 2 6 -0.000667748 0.000052832 0.000143638 3 6 -0.000090448 -0.000015139 0.002001296 4 6 -0.000090421 0.000013535 0.002000908 5 6 -0.000667325 -0.000052884 0.000142604 6 6 -0.001646296 0.000005396 -0.002470591 7 1 -0.000026360 0.000041214 0.000318202 8 1 -0.000185748 0.000007670 -0.000392469 9 1 -0.000050883 0.000004685 0.000027176 10 6 -0.000230494 -0.000434222 0.002241675 11 6 -0.000230732 0.000432718 0.002241765 12 1 -0.000050793 -0.000004693 0.000027014 13 1 -0.000185720 -0.000007415 -0.000392547 14 1 -0.000026392 -0.000041371 0.000318172 15 16 0.002175390 -0.000000165 -0.000525634 16 8 -0.000116371 0.000003265 -0.003877549 17 8 0.003913963 -0.000001613 0.000226929 18 1 -0.000088607 0.000194208 0.000219799 19 1 -0.000088607 -0.000194348 0.000219734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003913963 RMS 0.001134233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004105008 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.32614 # 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 -2.964024 -0.697679 0.303250 2 6 0 -1.830211 -1.414888 -0.110934 3 6 0 -0.684990 -0.713144 -0.466835 4 6 0 -0.685063 0.713235 -0.466578 5 6 0 -1.830354 1.414720 -0.110386 6 6 0 -2.964090 0.697233 0.303529 7 1 0 0.783904 -2.288528 -0.132637 8 1 0 -3.845763 -1.241229 0.641265 9 1 0 -1.837771 -2.502884 -0.109159 10 6 0 0.679768 -1.304980 -0.622912 11 6 0 0.679632 1.305266 -0.622495 12 1 0 -1.838028 2.502715 -0.108186 13 1 0 -3.845879 1.240563 0.641769 14 1 0 0.783675 2.288668 -0.131909 15 16 0 1.645438 0.000071 0.136890 16 8 0 3.009906 0.000165 -0.329046 17 8 0 1.400353 -0.000126 1.561707 18 1 0 0.951838 1.493217 -1.676658 19 1 0 0.952020 -1.492572 -1.677128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405674 1.389476 0.000000 4 C 2.788723 2.442694 1.426379 0.000000 5 C 2.432804 2.829608 2.442687 1.389477 0.000000 6 C 1.394912 2.432800 2.788713 2.405677 1.404091 7 H 4.094846 2.756323 2.179719 3.358566 4.533088 8 H 1.089571 2.158335 3.390759 3.877792 3.417736 9 H 2.167324 1.088024 2.158705 3.435099 3.917611 10 C 3.808387 2.564020 1.495726 2.441393 3.736331 11 C 4.259698 3.736342 2.441393 1.495729 2.564033 12 H 3.417553 3.917611 3.435094 2.158706 1.088024 13 H 2.156164 3.417732 3.877782 3.390761 2.158335 14 H 4.811744 4.533120 3.358575 2.179722 2.756338 15 S 4.664941 3.760806 2.510787 2.510780 3.760786 16 O 6.047695 5.047443 3.765640 3.765658 5.047464 17 O 4.595441 3.903309 2.995335 2.995294 3.903223 18 H 4.904491 4.318375 3.001816 2.179934 3.193738 19 H 4.459725 3.193714 2.179935 3.001842 4.318406 6 7 8 9 10 6 C 0.000000 7 H 4.811701 0.000000 8 H 2.156165 4.809322 0.000000 9 H 3.417551 2.630529 2.487356 0.000000 10 C 4.259678 1.103893 4.699217 2.834947 0.000000 11 C 3.808404 3.628524 5.344243 4.593783 2.610246 12 H 2.167323 5.461789 4.313907 5.005599 4.593777 13 H 1.089571 5.872740 2.481792 4.313905 5.344220 14 H 4.094877 4.577196 5.872791 5.461820 3.628524 15 S 4.664928 2.460197 5.652301 4.296286 1.792477 16 O 6.047700 3.198714 7.034398 5.460181 2.686875 17 O 4.595398 2.913348 5.468938 4.420525 2.644701 18 H 4.459734 4.088251 5.988901 5.119355 3.002384 19 H 4.904504 1.745640 5.334495 3.355919 1.104845 11 12 13 14 15 11 C 0.000000 12 H 2.834963 0.000000 13 H 4.699234 2.487353 0.000000 14 H 1.103893 2.630534 4.809353 0.000000 15 S 1.792479 4.296258 5.652281 2.460197 0.000000 16 O 2.686927 5.460220 7.034405 3.198783 1.441828 17 O 2.644660 4.420392 5.468870 2.913281 1.445742 18 H 1.104844 3.355971 5.334513 1.745643 2.449392 19 H 3.002389 5.119400 5.988918 4.088253 2.449382 16 17 18 19 16 O 0.000000 17 O 2.483064 0.000000 18 H 2.877656 3.594195 0.000000 19 H 2.877582 3.594224 2.985789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4237033 0.7420482 0.6652279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6369916825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000419 0.000000 0.000195 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874537837286E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583042 -0.000005430 -0.002372761 2 6 -0.000688240 0.000052824 0.000089860 3 6 -0.000144889 -0.000009908 0.001868130 4 6 -0.000144892 0.000008578 0.001867770 5 6 -0.000687974 -0.000052843 0.000088865 6 6 -0.001582996 0.000006935 -0.002373221 7 1 -0.000026540 0.000037895 0.000290541 8 1 -0.000175558 0.000007130 -0.000373840 9 1 -0.000053482 0.000004653 0.000020312 10 6 -0.000253142 -0.000347078 0.002118842 11 6 -0.000253340 0.000345764 0.002118885 12 1 -0.000053423 -0.000004657 0.000020157 13 1 -0.000175542 -0.000006910 -0.000373917 14 1 -0.000026564 -0.000038027 0.000290506 15 16 0.002082562 -0.000000128 -0.000312304 16 8 -0.000179975 0.000002826 -0.003718722 17 8 0.004112423 -0.000001495 0.000342720 18 1 -0.000082692 0.000166929 0.000204113 19 1 -0.000082694 -0.000167058 0.000204063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004112423 RMS 0.001105091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003807248 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 7.57046 # 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 -2.971287 -0.697638 0.292447 2 6 0 -1.833371 -1.414760 -0.110656 3 6 0 -0.685654 -0.713124 -0.458438 4 6 0 -0.685727 0.713209 -0.458183 5 6 0 -1.833512 1.414592 -0.110113 6 6 0 -2.971352 0.697199 0.292724 7 1 0 0.782422 -2.287094 -0.116824 8 1 0 -3.856362 -1.241264 0.621480 9 1 0 -1.840735 -2.502769 -0.108227 10 6 0 0.678519 -1.306413 -0.613257 11 6 0 0.678382 1.306694 -0.612840 12 1 0 -1.840990 2.502599 -0.107263 13 1 0 -3.856477 1.240610 0.621980 14 1 0 0.782192 2.287228 -0.116098 15 16 0 1.648953 0.000070 0.136480 16 8 0 3.009280 0.000174 -0.341824 17 8 0 1.414894 -0.000131 1.563120 18 1 0 0.947577 1.502063 -1.666499 19 1 0 0.947758 -1.501424 -1.666972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405865 1.389424 0.000000 4 C 2.788856 2.442562 1.426333 0.000000 5 C 2.432715 2.829352 2.442557 1.389425 0.000000 6 C 1.394837 2.432712 2.788848 2.405868 1.404140 7 H 4.096853 2.757423 2.179296 3.357650 4.532730 8 H 1.089564 2.158383 3.390951 3.877959 3.417707 9 H 2.167298 1.088037 2.158632 3.434971 3.917368 10 C 3.809460 2.563969 1.495636 2.442149 3.737288 11 C 4.261100 3.737298 2.442150 1.495639 2.563979 12 H 3.417435 3.917368 3.434967 2.158632 1.088037 13 H 2.156144 3.417704 3.877950 3.390952 2.158383 14 H 4.812997 4.532760 3.357659 2.179299 2.757434 15 S 4.675226 3.766882 2.512561 2.512553 3.766861 16 O 6.054454 5.050420 3.764960 3.764975 5.050436 17 O 4.619492 3.918408 3.001226 3.001188 3.918327 18 H 4.902412 4.319973 3.005645 2.179449 3.188173 19 H 4.454695 3.188151 2.179451 3.005669 4.320003 6 7 8 9 10 6 C 0.000000 7 H 4.812958 0.000000 8 H 2.156145 4.812190 0.000000 9 H 3.417433 2.632023 2.487291 0.000000 10 C 4.261083 1.104073 4.700421 2.834248 0.000000 11 C 3.809474 3.629348 5.345983 4.594844 2.613107 12 H 2.167298 5.461094 4.313851 5.005368 4.594837 13 H 1.089564 5.874514 2.481874 4.313850 5.345963 14 H 4.096880 4.574322 5.874561 5.461124 3.629348 15 S 4.675214 2.458894 5.664330 4.301396 1.791856 16 O 6.054458 3.200174 7.043164 5.462777 2.685757 17 O 4.619451 2.907307 5.496657 4.433477 2.642960 18 H 4.454702 4.097131 5.986528 5.122652 3.011519 19 H 4.902426 1.745730 5.327688 3.347846 1.104914 11 12 13 14 15 11 C 0.000000 12 H 2.834261 0.000000 13 H 4.700436 2.487288 0.000000 14 H 1.104072 2.632024 4.812216 0.000000 15 S 1.791857 4.301368 5.664310 2.458894 0.000000 16 O 2.685801 5.462808 7.043168 3.200232 1.441965 17 O 2.642922 4.433352 5.496593 2.907248 1.445713 18 H 1.104913 3.347894 5.327704 1.745732 2.449213 19 H 3.011525 5.122695 5.986545 4.097133 2.449204 16 17 18 19 16 O 0.000000 17 O 2.484125 0.000000 18 H 2.874205 3.592410 0.000000 19 H 2.874141 3.592435 3.003486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287392 0.7400142 0.6630107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5335824809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000417 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880200185303E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001515111 -0.000006740 -0.002283110 2 6 -0.000695225 0.000052181 0.000042912 3 6 -0.000181237 -0.000005981 0.001757196 4 6 -0.000181258 0.000004856 0.001756868 5 6 -0.000695074 -0.000052177 0.000041961 6 6 -0.001515117 0.000008062 -0.002283567 7 1 -0.000026983 0.000035892 0.000271197 8 1 -0.000165707 0.000006644 -0.000356831 9 1 -0.000054918 0.000004551 0.000013903 10 6 -0.000266783 -0.000288095 0.002028459 11 6 -0.000266947 0.000286939 0.002028500 12 1 -0.000054880 -0.000004553 0.000013757 13 1 -0.000165699 -0.000006450 -0.000356907 14 1 -0.000027002 -0.000036007 0.000271164 15 16 0.001990671 -0.000000110 -0.000157604 16 8 -0.000242807 0.000002455 -0.003585891 17 8 0.004218921 -0.000001350 0.000411245 18 1 -0.000077420 0.000148382 0.000193395 19 1 -0.000077423 -0.000148499 0.000193353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004218921 RMS 0.001078035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003626347 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 7.81480 # 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 -2.978434 -0.697606 0.281733 2 6 0 -1.836638 -1.414627 -0.110575 3 6 0 -0.686479 -0.713090 -0.450279 4 6 0 -0.686553 0.713170 -0.450025 5 6 0 -1.836779 1.414460 -0.110036 6 6 0 -2.978500 0.697172 0.282007 7 1 0 0.780866 -2.285617 -0.101509 8 1 0 -3.866669 -1.241304 0.601994 9 1 0 -1.843847 -2.502648 -0.107611 10 6 0 0.677184 -1.307664 -0.603696 11 6 0 0.677047 1.307939 -0.603278 12 1 0 -1.844100 2.502479 -0.106654 13 1 0 -3.866785 1.240659 0.602490 14 1 0 0.780635 2.285744 -0.100784 15 16 0 1.652408 0.000070 0.136289 16 8 0 3.008419 0.000182 -0.354542 17 8 0 1.430125 -0.000135 1.564772 18 1 0 0.943443 1.510284 -1.656427 19 1 0 0.943624 -1.509651 -1.656903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406063 1.389395 0.000000 4 C 2.788992 2.442426 1.426260 0.000000 5 C 2.432628 2.829087 2.442421 1.389396 0.000000 6 C 1.394778 2.432625 2.788986 2.406065 1.404182 7 H 4.098901 2.758629 2.178895 3.356711 4.532406 8 H 1.089558 2.158431 3.391150 3.878125 3.417677 9 H 2.167269 1.088049 2.158574 3.434831 3.917115 10 C 3.810473 2.563964 1.495538 2.442778 3.738137 11 C 4.262393 3.738146 2.442779 1.495540 2.563973 12 H 3.417323 3.917115 3.434828 2.158574 1.088049 13 H 2.156136 3.417675 3.878118 3.391151 2.158430 14 H 4.814280 4.532434 3.356721 2.178898 2.758637 15 S 4.685361 3.773030 2.514568 2.514561 3.773010 16 O 6.060872 5.053294 3.764332 3.764344 5.053307 17 O 4.644141 3.934376 3.008114 3.008079 3.934301 18 H 4.900241 4.321298 3.009124 2.178918 3.182789 19 H 4.449749 3.182769 2.178919 3.009147 4.321327 6 7 8 9 10 6 C 0.000000 7 H 4.814244 0.000000 8 H 2.156136 4.815090 0.000000 9 H 3.417322 2.633677 2.487235 0.000000 10 C 4.262378 1.104235 4.701563 2.833670 0.000000 11 C 3.810484 3.629903 5.347586 4.595777 2.615602 12 H 2.167269 5.460433 4.313801 5.005127 4.595771 13 H 1.089558 5.876299 2.481963 4.313800 5.347568 14 H 4.098925 4.571361 5.876342 5.460462 3.629903 15 S 4.685349 2.457743 5.676100 4.306610 1.791314 16 O 6.060874 3.201702 7.051460 5.465310 2.684621 17 O 4.644104 2.901974 5.524805 4.447283 2.641742 18 H 4.449755 4.105248 5.984052 5.125567 3.019928 19 H 4.900255 1.745813 5.321048 3.340112 1.105004 11 12 13 14 15 11 C 0.000000 12 H 2.833680 0.000000 13 H 4.701575 2.487233 0.000000 14 H 1.104235 2.633675 4.815112 0.000000 15 S 1.791315 4.306581 5.676081 2.457742 0.000000 16 O 2.684659 5.465334 7.051462 3.201751 1.442110 17 O 2.641709 4.447167 5.524745 2.901923 1.445674 18 H 1.105004 3.340156 5.321062 1.745815 2.448919 19 H 3.019934 5.125608 5.984070 4.105252 2.448912 16 17 18 19 16 O 0.000000 17 O 2.484910 0.000000 18 H 2.870442 3.590870 0.000000 19 H 2.870386 3.590892 3.019935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334573 0.7379342 0.6608147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4257667982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885698695845E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001445534 -0.000007771 -0.002200277 2 6 -0.000692376 0.000051322 0.000003191 3 6 -0.000204879 -0.000003055 0.001662552 4 6 -0.000204910 0.000002087 0.001662256 5 6 -0.000692307 -0.000051303 0.000002286 6 6 -0.001445577 0.000008946 -0.002200730 7 1 -0.000027534 0.000034825 0.000257517 8 1 -0.000156245 0.000006221 -0.000341337 9 1 -0.000055414 0.000004438 0.000008274 10 6 -0.000274011 -0.000248436 0.001959831 11 6 -0.000274149 0.000247406 0.001959889 12 1 -0.000055391 -0.000004438 0.000008136 13 1 -0.000156244 -0.000006050 -0.000341413 14 1 -0.000027550 -0.000034930 0.000257491 15 16 0.001901168 -0.000000096 -0.000045840 16 8 -0.000303414 0.000002138 -0.003470276 17 8 0.004259698 -0.000001200 0.000446372 18 1 -0.000072663 0.000135812 0.000186058 19 1 -0.000072667 -0.000135915 0.000186017 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259698 RMS 0.001051577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003526797 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.05916 # 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 -2.985443 -0.697579 0.271103 2 6 0 -1.839972 -1.414492 -0.110667 3 6 0 -0.687422 -0.713045 -0.442319 4 6 0 -0.687496 0.713121 -0.442067 5 6 0 -1.840113 1.414324 -0.110132 6 6 0 -2.985509 0.697151 0.271375 7 1 0 0.779233 -2.284089 -0.086459 8 1 0 -3.876676 -1.241345 0.582784 9 1 0 -1.847060 -2.502524 -0.107279 10 6 0 0.675788 -1.308794 -0.594164 11 6 0 0.675650 1.309064 -0.593746 12 1 0 -1.847312 2.502355 -0.106331 13 1 0 -3.876792 1.240710 0.583276 14 1 0 0.779001 2.284210 -0.085736 15 16 0 1.655798 0.000070 0.136263 16 8 0 3.007320 0.000189 -0.367225 17 8 0 1.445854 -0.000139 1.566568 18 1 0 0.939438 1.518122 -1.646350 19 1 0 0.939619 -1.517495 -1.646829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406265 1.389385 0.000000 4 C 2.789130 2.442286 1.426165 0.000000 5 C 2.432542 2.828816 2.442282 1.389386 0.000000 6 C 1.394731 2.432540 2.789125 2.406267 1.404214 7 H 4.100933 2.759894 2.178507 3.355744 4.532085 8 H 1.089552 2.158476 3.391354 3.878289 3.417646 9 H 2.167237 1.088061 2.158529 3.434682 3.916856 10 C 3.811415 2.563979 1.495432 2.443320 3.738906 11 C 4.263588 3.738913 2.443321 1.495434 2.563986 12 H 3.417217 3.916856 3.434680 2.158529 1.088061 13 H 2.156136 3.417644 3.878284 3.391355 2.158476 14 H 4.815541 4.532111 3.355754 2.178510 2.759901 15 S 4.695319 3.779202 2.516738 2.516731 3.779182 16 O 6.066922 5.056024 3.763703 3.763713 5.056033 17 O 4.669159 3.950969 3.015746 3.015714 3.950899 18 H 4.898025 4.322461 3.012386 2.178357 3.177521 19 H 4.444866 3.177503 2.178359 3.012408 4.322489 6 7 8 9 10 6 C 0.000000 7 H 4.815509 0.000000 8 H 2.156136 4.817955 0.000000 9 H 3.417217 2.635443 2.487188 0.000000 10 C 4.263575 1.104385 4.702626 2.833163 0.000000 11 C 3.811425 3.630264 5.349064 4.596620 2.617858 12 H 2.167236 5.459778 4.313755 5.004879 4.596615 13 H 1.089552 5.878037 2.482055 4.313755 5.349049 14 H 4.100954 4.568299 5.878077 5.459806 3.630265 15 S 4.695307 2.456696 5.687598 4.311879 1.790829 16 O 6.066924 3.203300 7.059272 5.467737 2.683464 17 O 4.669124 2.897121 5.553175 4.461723 2.640897 18 H 4.444871 4.112875 5.981527 5.128246 3.027881 19 H 4.898040 1.745893 5.314521 3.332578 1.105109 11 12 13 14 15 11 C 0.000000 12 H 2.833170 0.000000 13 H 4.702636 2.487186 0.000000 14 H 1.104385 2.635437 4.817975 0.000000 15 S 1.790829 4.311851 5.687580 2.456695 0.000000 16 O 2.683495 5.467755 7.059273 3.203340 1.442259 17 O 2.640868 4.461615 5.553119 2.897076 1.445630 18 H 1.105108 3.332619 5.314533 1.745895 2.448544 19 H 3.027887 5.128285 5.981545 4.112879 2.448537 16 17 18 19 16 O 0.000000 17 O 2.485504 0.000000 18 H 2.866429 3.589487 0.000000 19 H 2.866381 3.589506 3.035618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4379045 0.7358375 0.6586494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3155315462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891043601262E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376143 -0.000008584 -0.002123336 2 6 -0.000682468 0.000050405 -0.000029725 3 6 -0.000219627 -0.000000909 0.001580090 4 6 -0.000219665 0.000000066 0.001579825 5 6 -0.000682456 -0.000050377 -0.000030583 6 6 -0.001376214 0.000009635 -0.002123780 7 1 -0.000028076 0.000034392 0.000247599 8 1 -0.000147191 0.000005865 -0.000327180 9 1 -0.000055180 0.000004326 0.000003520 10 6 -0.000276753 -0.000221755 0.001905362 11 6 -0.000276870 0.000220829 0.001905450 12 1 -0.000055169 -0.000004325 0.000003389 13 1 -0.000147194 -0.000005712 -0.000327255 14 1 -0.000028089 -0.000034490 0.000247580 15 16 0.001814552 -0.000000085 0.000034718 16 8 -0.000360938 0.000001866 -0.003365732 17 8 0.004254190 -0.000001054 0.000458205 18 1 -0.000068353 0.000127254 0.000180947 19 1 -0.000068357 -0.000127346 0.000180905 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254190 RMS 0.001025161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483017 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.30352 # 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 -2.992301 -0.697559 0.260546 2 6 0 -1.843341 -1.414354 -0.110911 3 6 0 -0.688450 -0.712991 -0.434525 4 6 0 -0.688524 0.713063 -0.434274 5 6 0 -1.843482 1.414187 -0.110380 6 6 0 -2.992367 0.697136 0.260816 7 1 0 0.777524 -2.282504 -0.071513 8 1 0 -3.886386 -1.241388 0.563818 9 1 0 -1.850337 -2.502397 -0.107198 10 6 0 0.674347 -1.309847 -0.584616 11 6 0 0.674209 1.310113 -0.584198 12 1 0 -1.850589 2.502228 -0.106257 13 1 0 -3.886502 1.240761 0.564305 14 1 0 0.777291 2.282619 -0.070790 15 16 0 1.659121 0.000070 0.136364 16 8 0 3.005981 0.000196 -0.379887 17 8 0 1.461943 -0.000143 1.568437 18 1 0 0.935556 1.525749 -1.636204 19 1 0 0.935737 -1.525127 -1.636685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404239 0.000000 3 C 2.406468 1.389391 0.000000 4 C 2.789268 2.442144 1.426054 0.000000 5 C 2.432456 2.828541 2.442141 1.389391 0.000000 6 C 1.394694 2.432454 2.789263 2.406470 1.404239 7 H 4.102913 2.761189 2.178125 3.354745 4.531744 8 H 1.089546 2.158520 3.391560 3.878451 3.417612 9 H 2.167201 1.088072 2.158495 3.434526 3.916591 10 C 3.812283 2.563995 1.495320 2.443805 3.739615 11 C 4.264695 3.739622 2.443806 1.495321 2.564001 12 H 3.417116 3.916591 3.434524 2.158495 1.088072 13 H 2.156142 3.417611 3.878446 3.391561 2.158520 14 H 4.816748 4.531769 3.354754 2.178128 2.761194 15 S 4.705085 3.785363 2.519019 2.519012 3.785344 16 O 6.072595 5.058579 3.763037 3.763045 5.058586 17 O 4.694385 3.968009 3.023937 3.023908 3.967945 18 H 4.895796 4.323539 3.015524 2.177781 3.172323 19 H 4.440026 3.172306 2.177783 3.015545 4.323567 6 7 8 9 10 6 C 0.000000 7 H 4.816718 0.000000 8 H 2.156143 4.820749 0.000000 9 H 3.417115 2.637286 2.487147 0.000000 10 C 4.264684 1.104528 4.703602 2.832690 0.000000 11 C 3.812292 3.630484 5.350431 4.597400 2.619959 12 H 2.167200 5.459106 4.313714 5.004625 4.597395 13 H 1.089546 5.879694 2.482149 4.313713 5.350418 14 H 4.102931 4.565123 5.879730 5.459133 3.630485 15 S 4.705075 2.455722 5.698822 4.317170 1.790383 16 O 6.072595 3.204971 7.066600 5.470024 2.682283 17 O 4.694353 2.892583 5.581627 4.476631 2.640316 18 H 4.440030 4.120197 5.978985 5.130792 3.035568 19 H 4.895811 1.745971 5.308068 3.325146 1.105224 11 12 13 14 15 11 C 0.000000 12 H 2.832696 0.000000 13 H 4.703610 2.487146 0.000000 14 H 1.104528 2.637279 4.820766 0.000000 15 S 1.790383 4.317143 5.698805 2.455721 0.000000 16 O 2.682310 5.470038 7.066600 3.205004 1.442411 17 O 2.640290 4.476530 5.581576 2.892545 1.445584 18 H 1.105223 3.325184 5.308079 1.745972 2.448110 19 H 3.035574 5.130829 5.979004 4.120201 2.448104 16 17 18 19 16 O 0.000000 17 O 2.485965 0.000000 18 H 2.862220 3.588197 0.000000 19 H 2.862178 3.588213 3.050876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421182 0.7337438 0.6565206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2042642079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896241037790E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308029 -0.000009229 -0.002051400 2 6 -0.000667602 0.000049481 -0.000056581 3 6 -0.000228163 0.000000639 0.001506927 4 6 -0.000228202 -0.000001383 0.001506691 5 6 -0.000667635 -0.000049450 -0.000057393 6 6 -0.001308114 0.000010178 -0.002051833 7 1 -0.000028544 0.000034385 0.000240106 8 1 -0.000138552 0.000005569 -0.000314179 9 1 -0.000054401 0.000004222 -0.000000396 10 6 -0.000276366 -0.000203656 0.001859837 11 6 -0.000276467 0.000202816 0.001859955 12 1 -0.000054399 -0.000004220 -0.000000520 13 1 -0.000138558 -0.000005431 -0.000314254 14 1 -0.000028556 -0.000034478 0.000240095 15 16 0.001731007 -0.000000078 0.000092620 16 8 -0.000414950 0.000001634 -0.003268104 17 8 0.004216402 -0.000000918 0.000453951 18 1 -0.000064434 0.000121328 0.000177262 19 1 -0.000064438 -0.000121408 0.000177217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216402 RMS 0.000998647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479620 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 8.54789 # 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 -2.999002 -0.697542 0.250052 2 6 0 -1.846722 -1.414215 -0.111285 3 6 0 -0.689541 -0.712930 -0.426870 4 6 0 -0.689615 0.712998 -0.426620 5 6 0 -1.846864 1.414048 -0.110759 6 6 0 -2.999069 0.697124 0.250320 7 1 0 0.775742 -2.280854 -0.056559 8 1 0 -3.895805 -1.241431 0.545062 9 1 0 -1.853650 -2.502268 -0.107332 10 6 0 0.672874 -1.310853 -0.575020 11 6 0 0.672734 1.311114 -0.574602 12 1 0 -1.853902 2.502099 -0.106399 13 1 0 -3.895922 1.240813 0.545546 14 1 0 0.775509 2.280963 -0.055837 15 16 0 1.662375 0.000070 0.136561 16 8 0 3.004405 0.000202 -0.392540 17 8 0 1.478294 -0.000147 1.570329 18 1 0 0.931789 1.533281 -1.625944 19 1 0 0.931970 -1.532664 -1.626428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406672 1.389411 0.000000 4 C 2.789405 2.442001 1.425928 0.000000 5 C 2.432369 2.828262 2.441998 1.389411 0.000000 6 C 1.394667 2.432368 2.789401 2.406674 1.404256 7 H 4.104825 2.762495 2.177745 3.353710 4.531368 8 H 1.089541 2.158561 3.391768 3.878610 3.417576 9 H 2.167162 1.088083 2.158468 3.434365 3.916323 10 C 3.813078 2.564000 1.495204 2.444253 3.740280 11 C 4.265725 3.740286 2.444253 1.495205 2.564005 12 H 3.417019 3.916323 3.434363 2.158469 1.088083 13 H 2.156155 3.417575 3.878606 3.391769 2.158561 14 H 4.817883 4.531392 3.353719 2.177747 2.762499 15 S 4.714656 3.791490 2.521375 2.521369 3.791472 16 O 6.077884 5.060940 3.762310 3.762317 5.060946 17 O 4.719711 3.985367 3.032552 3.032525 3.985307 18 H 4.893573 4.324587 3.018601 2.177199 3.167162 19 H 4.435217 3.167146 2.177200 3.018621 4.324613 6 7 8 9 10 6 C 0.000000 7 H 4.817856 0.000000 8 H 2.156155 4.823453 0.000000 9 H 3.417018 2.639187 2.487112 0.000000 10 C 4.265715 1.104666 4.704490 2.832230 0.000000 11 C 3.813086 3.630595 5.351699 4.598135 2.621967 12 H 2.167162 5.458402 4.313674 5.004367 4.598130 13 H 1.089541 5.881251 2.482244 4.313674 5.351687 14 H 4.104841 4.561818 5.881285 5.458428 3.630596 15 S 4.714647 2.454797 5.709778 4.322454 1.789966 16 O 6.077884 3.206718 7.073447 5.472148 2.681083 17 O 4.719681 2.888247 5.610071 4.491882 2.639919 18 H 4.435220 4.127342 5.976451 5.133275 3.043119 19 H 4.893588 1.746048 5.301659 3.317750 1.105346 11 12 13 14 15 11 C 0.000000 12 H 2.832234 0.000000 13 H 4.704497 2.487111 0.000000 14 H 1.104666 2.639178 4.823468 0.000000 15 S 1.789966 4.322428 5.709762 2.454796 0.000000 16 O 2.681106 5.472158 7.073446 3.206746 1.442565 17 O 2.639897 4.491790 5.610023 2.888215 1.445536 18 H 1.105345 3.317786 5.301670 1.746049 2.447635 19 H 3.043126 5.133311 5.976469 4.127346 2.447631 16 17 18 19 16 O 0.000000 17 O 2.486337 0.000000 18 H 2.857858 3.586952 0.000000 19 H 2.857822 3.586967 3.065945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461277 0.7316666 0.6544316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0929296762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901295094667E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001241813 -0.000009758 -0.001983688 2 6 -0.000649354 0.000048565 -0.000078216 3 6 -0.000232354 0.000001739 0.001441000 4 6 -0.000232398 -0.000002404 0.001440790 5 6 -0.000649416 -0.000048531 -0.000078982 6 6 -0.001241911 0.000010621 -0.001984108 7 1 -0.000028902 0.000034661 0.000234127 8 1 -0.000130322 0.000005323 -0.000302162 9 1 -0.000053225 0.000004126 -0.000003564 10 6 -0.000273805 -0.000191140 0.001819750 11 6 -0.000273891 0.000190369 0.001819895 12 1 -0.000053228 -0.000004124 -0.000003680 13 1 -0.000130330 -0.000005199 -0.000302236 14 1 -0.000028913 -0.000034751 0.000234123 15 16 0.001650574 -0.000000070 0.000134070 16 8 -0.000465248 0.000001436 -0.003174702 17 8 0.004156261 -0.000000793 0.000438704 18 1 -0.000060861 0.000117084 0.000174463 19 1 -0.000060864 -0.000117154 0.000174415 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156261 RMS 0.000972064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003507204 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 8.79226 # 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 -3.005545 -0.697530 0.239611 2 6 0 -1.850099 -1.414074 -0.111773 3 6 0 -0.690677 -0.712863 -0.419333 4 6 0 -0.690752 0.712929 -0.419084 5 6 0 -1.850241 1.413907 -0.111250 6 6 0 -3.005613 0.697117 0.239876 7 1 0 0.773894 -2.279135 -0.041526 8 1 0 -3.904943 -1.241475 0.526488 9 1 0 -1.856976 -2.502138 -0.107650 10 6 0 0.671376 -1.311831 -0.565358 11 6 0 0.671236 1.312089 -0.564939 12 1 0 -1.857229 2.501969 -0.106724 13 1 0 -3.905061 1.240864 0.526966 14 1 0 0.773660 2.279238 -0.040804 15 16 0 1.665563 0.000070 0.136833 16 8 0 3.002594 0.000208 -0.405188 17 8 0 1.494838 -0.000150 1.572204 18 1 0 0.928130 1.540797 -1.615541 19 1 0 0.928311 -1.540183 -1.616029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406877 1.389442 0.000000 4 C 2.789541 2.441857 1.425792 0.000000 5 C 2.432282 2.827981 2.441855 1.389442 0.000000 6 C 1.394647 2.432282 2.789538 2.406877 1.404266 7 H 4.106661 2.763802 2.177364 3.352638 4.530949 8 H 1.089537 2.158599 3.391977 3.878766 3.417537 9 H 2.167120 1.088093 2.158449 3.434199 3.916052 10 C 3.813803 2.563987 1.495084 2.444676 3.740911 11 C 4.266684 3.740917 2.444676 1.495085 2.563991 12 H 3.416924 3.916052 3.434197 2.158449 1.088093 13 H 2.156172 3.417536 3.878762 3.391978 2.158599 14 H 4.818939 4.530971 3.352647 2.177366 2.763805 15 S 4.724030 3.797563 2.523779 2.523773 3.797546 16 O 6.082790 5.063093 3.761505 3.761511 5.063097 17 O 4.745060 4.002945 3.041490 3.041466 4.002890 18 H 4.891370 4.325637 3.021661 2.176615 3.162015 19 H 4.430427 3.162001 2.176617 3.021680 4.325663 6 7 8 9 10 6 C 0.000000 7 H 4.818913 0.000000 8 H 2.156172 4.826064 0.000000 9 H 3.416924 2.641132 2.487081 0.000000 10 C 4.266675 1.104801 4.705292 2.831764 0.000000 11 C 3.813809 3.630618 5.352879 4.598837 2.623921 12 H 2.167120 5.457656 4.313636 5.004106 4.598832 13 H 1.089537 5.882703 2.482339 4.313636 5.352869 14 H 4.106676 4.558373 5.882734 5.457680 3.630620 15 S 4.724021 2.453907 5.720472 4.327712 1.789571 16 O 6.082790 3.208544 7.079820 5.474092 2.679865 17 O 4.745033 2.884036 5.638444 4.507385 2.639654 18 H 4.430429 4.134391 5.973937 5.135745 3.050622 19 H 4.891385 1.746125 5.295275 3.310345 1.105472 11 12 13 14 15 11 C 0.000000 12 H 2.831768 0.000000 13 H 4.705298 2.487080 0.000000 14 H 1.104801 2.641123 4.826076 0.000000 15 S 1.789571 4.327687 5.720457 2.453906 0.000000 16 O 2.679885 5.474099 7.079819 3.208567 1.442719 17 O 2.639635 4.507300 5.638400 2.884008 1.445489 18 H 1.105472 3.310379 5.295285 1.746126 2.447133 19 H 3.050628 5.135778 5.973955 4.134396 2.447129 16 17 18 19 16 O 0.000000 17 O 2.486645 0.000000 18 H 2.853379 3.585721 0.000000 19 H 2.853347 3.585734 3.080980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499562 0.7296148 0.6523845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9821969062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906208830887E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001177845 -0.000010177 -0.001919520 2 6 -0.000628844 0.000047659 -0.000095454 3 6 -0.000233521 0.000002477 0.001380803 4 6 -0.000233567 -0.000003077 0.001380619 5 6 -0.000628925 -0.000047623 -0.000096177 6 6 -0.001177948 0.000010964 -0.001919922 7 1 -0.000029139 0.000035120 0.000229050 8 1 -0.000122489 0.000005121 -0.000290978 9 1 -0.000051768 0.000004036 -0.000006090 10 6 -0.000269737 -0.000182182 0.001782804 11 6 -0.000269814 0.000181471 0.001782974 12 1 -0.000051775 -0.000004034 -0.000006198 13 1 -0.000122499 -0.000005006 -0.000291048 14 1 -0.000029149 -0.000035207 0.000229051 15 16 0.001573231 -0.000000065 0.000163539 16 8 -0.000511770 0.000001266 -0.003083839 17 8 0.004080750 -0.000000680 0.000416055 18 1 -0.000057593 0.000113882 0.000172191 19 1 -0.000057596 -0.000113945 0.000172140 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080750 RMS 0.000945495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003557374 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 9.03663 # 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 -3.011930 -0.697521 0.229213 2 6 0 -1.853459 -1.413932 -0.112357 3 6 0 -0.691848 -0.712792 -0.411896 4 6 0 -0.691923 0.712854 -0.411648 5 6 0 -1.853602 1.413766 -0.111838 6 6 0 -3.011998 0.697112 0.229476 7 1 0 0.771982 -2.277341 -0.026366 8 1 0 -3.913811 -1.241518 0.508067 9 1 0 -1.860299 -2.502006 -0.108125 10 6 0 0.669860 -1.312796 -0.555616 11 6 0 0.669720 1.313050 -0.555196 12 1 0 -1.860552 2.501837 -0.107205 13 1 0 -3.913930 1.240915 0.508541 14 1 0 0.771748 2.277438 -0.025644 15 16 0 1.668683 0.000070 0.137162 16 8 0 3.000549 0.000212 -0.417831 17 8 0 1.511525 -0.000152 1.574037 18 1 0 0.924570 1.548346 -1.604977 19 1 0 0.924751 -1.547736 -1.605468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407080 1.389482 0.000000 4 C 2.789677 2.441713 1.425647 0.000000 5 C 2.432195 2.827698 2.441712 1.389482 0.000000 6 C 1.394633 2.432194 2.789675 2.407081 1.404269 7 H 4.108424 2.765106 2.176980 3.351526 4.530482 8 H 1.089532 2.158634 3.392186 3.878919 3.417495 9 H 2.167076 1.088104 2.158435 3.434030 3.915779 10 C 3.814460 2.563952 1.494962 2.445085 3.741516 11 C 4.267581 3.741520 2.445085 1.494962 2.563955 12 H 3.416832 3.915779 3.434028 2.158435 1.088104 13 H 2.156192 3.417495 3.878916 3.392186 2.158634 14 H 4.819913 4.530502 3.351535 2.176983 2.765108 15 S 4.733207 3.803571 2.526212 2.526206 3.803555 16 O 6.087315 5.065029 3.760613 3.760617 5.065031 17 O 4.770380 4.020674 3.050678 3.050657 4.020624 18 H 4.889193 4.326714 3.024731 2.176036 3.156868 19 H 4.425650 3.156855 2.176037 3.024749 4.326738 6 7 8 9 10 6 C 0.000000 7 H 4.819889 0.000000 8 H 2.156192 4.828582 0.000000 9 H 3.416832 2.643116 2.487053 0.000000 10 C 4.267573 1.104935 4.706011 2.831285 0.000000 11 C 3.814465 3.630568 5.353980 4.599514 2.625846 12 H 2.167075 5.456860 4.313599 5.003844 4.599510 13 H 1.089532 5.884049 2.482434 4.313599 5.353971 14 H 4.108437 4.554779 5.884077 5.456882 3.630570 15 S 4.733199 2.453041 5.730912 4.332928 1.789191 16 O 6.087314 3.210452 7.085729 5.475843 2.678635 17 O 4.770354 2.879896 5.666706 4.523067 2.639480 18 H 4.425652 4.141398 5.971451 5.138231 3.058132 19 H 4.889208 1.746203 5.288901 3.302903 1.105601 11 12 13 14 15 11 C 0.000000 12 H 2.831288 0.000000 13 H 4.706017 2.487052 0.000000 14 H 1.104935 2.643106 4.828593 0.000000 15 S 1.789191 4.332905 5.730898 2.453041 0.000000 16 O 2.678651 5.475849 7.085727 3.210471 1.442873 17 O 2.639463 4.522989 5.666665 2.879873 1.445444 18 H 1.105601 3.302934 5.288909 1.746203 2.446613 19 H 3.058138 5.138263 5.971469 4.141403 2.446609 16 17 18 19 16 O 0.000000 17 O 2.486911 0.000000 18 H 2.848811 3.584480 0.000000 19 H 2.848783 3.584490 3.096082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536216 0.7275943 0.6503803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8725281606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910984777387E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001116270 -0.000010515 -0.001858332 2 6 -0.000606912 0.000046758 -0.000109036 3 6 -0.000232574 0.000002946 0.001325216 4 6 -0.000232616 -0.000003492 0.001325048 5 6 -0.000607006 -0.000046724 -0.000109710 6 6 -0.001116376 0.000011240 -0.001858717 7 1 -0.000029253 0.000035693 0.000224477 8 1 -0.000115034 0.000004952 -0.000280492 9 1 -0.000050118 0.000003953 -0.000008079 10 6 -0.000264627 -0.000175441 0.001747529 11 6 -0.000264694 0.000174779 0.001747717 12 1 -0.000050129 -0.000003950 -0.000008180 13 1 -0.000115044 -0.000004848 -0.000280560 14 1 -0.000029263 -0.000035778 0.000224483 15 16 0.001498907 -0.000000058 0.000184247 16 8 -0.000554562 0.000001121 -0.002994504 17 8 0.003994763 -0.000000581 0.000388524 18 1 -0.000054595 0.000111299 0.000170210 19 1 -0.000054597 -0.000111355 0.000170157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994763 RMS 0.000919029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003629773 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 9.28100 # 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 -3.018159 -0.697515 0.218851 2 6 0 -1.856793 -1.413790 -0.113025 3 6 0 -0.693044 -0.712718 -0.404545 4 6 0 -0.693119 0.712777 -0.404298 5 6 0 -1.856936 1.413623 -0.112510 6 6 0 -3.018227 0.697110 0.219112 7 1 0 0.770014 -2.275468 -0.011053 8 1 0 -3.922418 -1.241562 0.489776 9 1 0 -1.863605 -2.501874 -0.108731 10 6 0 0.668332 -1.313755 -0.545789 11 6 0 0.668191 1.314005 -0.545367 12 1 0 -1.863860 2.501705 -0.107818 13 1 0 -3.922538 1.240965 0.490247 14 1 0 0.769779 2.275560 -0.010329 15 16 0 1.671739 0.000069 0.137537 16 8 0 2.998274 0.000217 -0.430469 17 8 0 1.528318 -0.000155 1.575804 18 1 0 0.921102 1.555961 -1.594242 19 1 0 0.921282 -1.555355 -1.594736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407283 1.389531 0.000000 4 C 2.789812 2.441570 1.425495 0.000000 5 C 2.432107 2.827413 2.441569 1.389531 0.000000 6 C 1.394625 2.432107 2.789810 2.407284 1.404266 7 H 4.110115 2.766406 2.176594 3.350374 4.529962 8 H 1.089528 2.158666 3.392395 3.879070 3.417451 9 H 2.167029 1.088114 2.158425 3.433858 3.915505 10 C 3.815054 2.563893 1.494837 2.445485 3.742098 11 C 4.268421 3.742102 2.445485 1.494838 2.563895 12 H 3.416743 3.915505 3.433857 2.158425 1.088114 13 H 2.156216 3.417450 3.879067 3.392395 2.158666 14 H 4.820806 4.529981 3.350383 2.176597 2.766407 15 S 4.742191 3.809503 2.528659 2.528653 3.809489 16 O 6.091461 5.066740 3.759624 3.759628 5.066742 17 O 4.795632 4.038501 3.060062 3.060043 4.038455 18 H 4.887048 4.327831 3.027830 2.175462 3.151712 19 H 4.420880 3.151700 2.175463 3.027846 4.327854 6 7 8 9 10 6 C 0.000000 7 H 4.820785 0.000000 8 H 2.156216 4.831016 0.000000 9 H 3.416743 2.645138 2.487028 0.000000 10 C 4.268415 1.105067 4.706654 2.830786 0.000000 11 C 3.815058 3.630451 5.355010 4.600171 2.627760 12 H 2.167029 5.456009 4.313563 5.003579 4.600168 13 H 1.089528 5.885291 2.482527 4.313563 5.355002 14 H 4.110126 4.551028 5.885317 5.456031 3.630453 15 S 4.742183 2.452194 5.741107 4.338090 1.788824 16 O 6.091461 3.212443 7.091180 5.477394 2.677396 17 O 4.795609 2.875794 5.694829 4.538877 2.639371 18 H 4.420882 4.148393 5.968999 5.140755 3.065684 19 H 4.887062 1.746281 5.282527 3.295407 1.105733 11 12 13 14 15 11 C 0.000000 12 H 2.830788 0.000000 13 H 4.706658 2.487027 0.000000 14 H 1.105067 2.645127 4.831025 0.000000 15 S 1.788824 4.338068 5.741094 2.452193 0.000000 16 O 2.677410 5.477398 7.091178 3.212459 1.443026 17 O 2.639356 4.538806 5.694792 2.875774 1.445401 18 H 1.105732 3.295436 5.282534 1.746281 2.446081 19 H 3.065690 5.140785 5.969016 4.148398 2.446078 16 17 18 19 16 O 0.000000 17 O 2.487147 0.000000 18 H 2.844178 3.583211 0.000000 19 H 2.844154 3.583220 3.111316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571384 0.7256088 0.6484194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7642421347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000375 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915625187786E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057125 -0.000010787 -0.001799658 2 6 -0.000584155 0.000045865 -0.000119606 3 6 -0.000230139 0.000003207 0.001273380 4 6 -0.000230181 -0.000003707 0.001273233 5 6 -0.000584254 -0.000045832 -0.000120232 6 6 -0.001057230 0.000011458 -0.001800023 7 1 -0.000029253 0.000036332 0.000220155 8 1 -0.000107937 0.000004812 -0.000270595 9 1 -0.000048343 0.000003873 -0.000009625 10 6 -0.000258800 -0.000170037 0.001713014 11 6 -0.000258860 0.000169415 0.001713214 12 1 -0.000048356 -0.000003870 -0.000009719 13 1 -0.000107946 -0.000004715 -0.000270660 14 1 -0.000029261 -0.000036415 0.000220163 15 16 0.001427504 -0.000000052 0.000198512 16 8 -0.000593717 0.000000996 -0.002906130 17 8 0.003901720 -0.000000492 0.000357892 18 1 -0.000051833 0.000109060 0.000168370 19 1 -0.000051834 -0.000109111 0.000168315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901720 RMS 0.000892741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003719367 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 9.52537 # 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 -3.024233 -0.697512 0.208518 2 6 0 -1.860093 -1.413647 -0.113766 3 6 0 -0.694259 -0.712641 -0.397269 4 6 0 -0.694334 0.712697 -0.397023 5 6 0 -1.860237 1.413481 -0.113254 6 6 0 -3.024302 0.697110 0.208777 7 1 0 0.767994 -2.273513 0.004431 8 1 0 -3.930773 -1.241604 0.471598 9 1 0 -1.866885 -2.501741 -0.109450 10 6 0 0.666793 -1.314712 -0.535871 11 6 0 0.666652 1.314959 -0.535449 12 1 0 -1.867140 2.501573 -0.108543 13 1 0 -3.930895 1.241015 0.472064 14 1 0 0.767759 2.273599 0.005155 15 16 0 1.674729 0.000069 0.137947 16 8 0 2.995770 0.000221 -0.443098 17 8 0 1.545191 -0.000157 1.577491 18 1 0 0.917719 1.563661 -1.583327 19 1 0 0.917899 -1.563058 -1.583825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407485 1.389587 0.000000 4 C 2.789946 2.441427 1.425338 0.000000 5 C 2.432019 2.827128 2.441426 1.389587 0.000000 6 C 1.394622 2.432018 2.789944 2.407485 1.404257 7 H 4.111741 2.767704 2.176205 3.349182 4.529390 8 H 1.089524 2.158695 3.392603 3.879218 3.417404 9 H 2.166980 1.088124 2.158419 3.433684 3.915230 10 C 3.815589 2.563808 1.494712 2.445881 3.742663 11 C 4.269210 3.742666 2.445881 1.494712 2.563810 12 H 3.416655 3.915230 3.433683 2.158419 1.088124 13 H 2.156242 3.417403 3.879216 3.392603 2.158695 14 H 4.821624 4.529407 3.349189 2.176207 2.767704 15 S 4.750983 3.815353 2.531110 2.531105 3.815340 16 O 6.095233 5.068224 3.758536 3.758539 5.068225 17 O 4.820791 4.056386 3.069601 3.069583 4.056345 18 H 4.884935 4.328997 3.030967 2.174896 3.146539 19 H 4.416114 3.146528 2.174897 3.030982 4.329018 6 7 8 9 10 6 C 0.000000 7 H 4.821604 0.000000 8 H 2.156242 4.833373 0.000000 9 H 3.416655 2.647196 2.487005 0.000000 10 C 4.269205 1.105199 4.707223 2.830264 0.000000 11 C 3.815593 3.630271 5.355976 4.600814 2.629671 12 H 2.166979 5.455102 4.313528 5.003314 4.600811 13 H 1.089524 5.886437 2.482619 4.313527 5.355969 14 H 4.111752 4.547112 5.886461 5.455122 3.630273 15 S 4.750976 2.451361 5.751063 4.343189 1.788468 16 O 6.095233 3.214519 7.096182 5.478736 2.676153 17 O 4.820770 2.871707 5.722794 4.554773 2.639307 18 H 4.416115 4.155394 5.966582 5.143329 3.073299 19 H 4.884949 1.746360 5.276146 3.287846 1.105865 11 12 13 14 15 11 C 0.000000 12 H 2.830266 0.000000 13 H 4.707227 2.487005 0.000000 14 H 1.105199 2.647186 4.833381 0.000000 15 S 1.788468 4.343169 5.751052 2.451360 0.000000 16 O 2.676164 5.478739 7.096180 3.214532 1.443178 17 O 2.639294 4.554708 5.722761 2.871691 1.445361 18 H 1.105865 3.287872 5.276152 1.746361 2.445541 19 H 3.073304 5.143357 5.966599 4.155399 2.445539 16 17 18 19 16 O 0.000000 17 O 2.487361 0.000000 18 H 2.839501 3.581902 0.000000 19 H 2.839480 3.581910 3.126719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605179 0.7236608 0.6465018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6575577080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920132165812E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001000365 -0.000011020 -0.001743119 2 6 -0.000561014 0.000044980 -0.000127705 3 6 -0.000226652 0.000003319 0.001224641 4 6 -0.000226693 -0.000003782 0.001224512 5 6 -0.000561116 -0.000044947 -0.000128288 6 6 -0.001000468 0.000011645 -0.001743462 7 1 -0.000029148 0.000037004 0.000215924 8 1 -0.000101174 0.000004694 -0.000261194 9 1 -0.000046492 0.000003796 -0.000010811 10 6 -0.000252486 -0.000165402 0.001678714 11 6 -0.000252540 0.000164815 0.001678922 12 1 -0.000046505 -0.000003793 -0.000010899 13 1 -0.000101184 -0.000004604 -0.000261256 14 1 -0.000029156 -0.000037086 0.000215936 15 16 0.001358916 -0.000000047 0.000207999 16 8 -0.000629379 0.000000890 -0.002818433 17 8 0.003804010 -0.000000413 0.000325421 18 1 -0.000049276 0.000106989 0.000166576 19 1 -0.000049277 -0.000107037 0.000166521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804010 RMS 0.000866692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003824360 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 9.76974 # 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 -3.030155 -0.697511 0.198208 2 6 0 -1.863355 -1.413504 -0.114571 3 6 0 -0.695489 -0.712561 -0.390059 4 6 0 -0.695564 0.712615 -0.389814 5 6 0 -1.863499 1.413338 -0.114063 6 6 0 -3.030224 0.697113 0.198465 7 1 0 0.765927 -2.271472 0.020092 8 1 0 -3.938884 -1.241647 0.453515 9 1 0 -1.870131 -2.501608 -0.110264 10 6 0 0.665247 -1.315672 -0.525863 11 6 0 0.665106 1.315915 -0.525439 12 1 0 -1.870387 2.501440 -0.109363 13 1 0 -3.939007 1.241064 0.453977 14 1 0 0.765691 2.271553 0.020818 15 16 0 1.677656 0.000069 0.138387 16 8 0 2.993041 0.000225 -0.455716 17 8 0 1.562123 -0.000158 1.579086 18 1 0 0.914413 1.571457 -1.572232 19 1 0 0.914593 -1.570857 -1.572734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.407686 1.389650 0.000000 4 C 2.790078 2.441286 1.425176 0.000000 5 C 2.431929 2.826842 2.441285 1.389649 0.000000 6 C 1.394624 2.431929 2.790077 2.407686 1.404243 7 H 4.113310 2.769001 2.175813 3.347948 4.528765 8 H 1.089521 2.158722 3.392811 3.879364 3.417354 9 H 2.166928 1.088134 2.158416 3.433509 3.914954 10 C 3.816070 2.563700 1.494585 2.446275 3.743211 11 C 4.269953 3.743214 2.446275 1.494586 2.563701 12 H 3.416570 3.914954 3.433509 2.158416 1.088134 13 H 2.156270 3.417354 3.879363 3.392811 2.158722 14 H 4.822370 4.528781 3.347955 2.175815 2.769001 15 S 4.759588 3.821117 2.533557 2.533553 3.821105 16 O 6.098635 5.069477 3.757343 3.757346 5.069478 17 O 4.845837 4.074300 3.079263 3.079247 4.074262 18 H 4.882857 4.330215 3.034149 2.174339 3.141346 19 H 4.411349 3.141336 2.174340 3.034163 4.330235 6 7 8 9 10 6 C 0.000000 7 H 4.822352 0.000000 8 H 2.156270 4.835664 0.000000 9 H 3.416570 2.649294 2.486984 0.000000 10 C 4.269948 1.105331 4.707726 2.829718 0.000000 11 C 3.816073 3.630030 5.356883 4.601443 2.631587 12 H 2.166928 5.454136 4.313492 5.003049 4.601440 13 H 1.089521 5.887493 2.482710 4.313492 5.356877 14 H 4.113319 4.543025 5.887515 5.454155 3.630031 15 S 4.759581 2.450539 5.760789 4.348219 1.788120 16 O 6.098634 3.216681 7.100742 5.479868 2.674908 17 O 4.845818 2.867622 5.750590 4.570724 2.639275 18 H 4.411350 4.162409 5.964201 5.145960 3.080988 19 H 4.882870 1.746441 5.269754 3.280214 1.105998 11 12 13 14 15 11 C 0.000000 12 H 2.829720 0.000000 13 H 4.707729 2.486984 0.000000 14 H 1.105331 2.649284 4.835672 0.000000 15 S 1.788120 4.348200 5.760778 2.450539 0.000000 16 O 2.674918 5.479870 7.100741 3.216692 1.443329 17 O 2.639264 4.570665 5.750559 2.867608 1.445324 18 H 1.105998 3.280238 5.269760 1.746442 2.444998 19 H 3.080994 5.145986 5.964217 4.162414 2.444996 16 17 18 19 16 O 0.000000 17 O 2.487559 0.000000 18 H 2.834797 3.580546 0.000000 19 H 2.834779 3.580552 3.142314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637696 0.7217518 0.6446272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5526249800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924507732632E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945968 -0.000011144 -0.001688404 2 6 -0.000537706 0.000044100 -0.000133808 3 6 -0.000222463 0.000003244 0.001178496 4 6 -0.000222502 -0.000003674 0.001178379 5 6 -0.000537806 -0.000044069 -0.000134348 6 6 -0.000946067 0.000011728 -0.001688725 7 1 -0.000028952 0.000037687 0.000211694 8 1 -0.000094727 0.000004594 -0.000252210 9 1 -0.000044600 0.000003721 -0.000011703 10 6 -0.000245839 -0.000161178 0.001644325 11 6 -0.000245885 0.000160619 0.001644537 12 1 -0.000044614 -0.000003718 -0.000011784 13 1 -0.000094735 -0.000004510 -0.000252268 14 1 -0.000028959 -0.000037767 0.000211707 15 16 0.001293011 -0.000000041 0.000213937 16 8 -0.000661705 0.000000799 -0.002731310 17 8 0.003703315 -0.000000345 0.000291993 18 1 -0.000046899 0.000104981 0.000164773 19 1 -0.000046899 -0.000105025 0.000164717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703315 RMS 0.000840927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003943075 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 10.01411 # 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 -3.035926 -0.697512 0.187918 2 6 0 -1.866573 -1.413361 -0.115432 3 6 0 -0.696729 -0.712480 -0.382907 4 6 0 -0.696804 0.712531 -0.382663 5 6 0 -1.866719 1.413196 -0.114927 6 6 0 -3.035997 0.697117 0.188173 7 1 0 0.763818 -2.269343 0.035934 8 1 0 -3.946758 -1.241688 0.435515 9 1 0 -1.873336 -2.501476 -0.111159 10 6 0 0.663695 -1.316634 -0.515764 11 6 0 0.663554 1.316874 -0.515339 12 1 0 -1.873594 2.501308 -0.110264 13 1 0 -3.946882 1.241111 0.435974 14 1 0 0.763581 2.269418 0.036661 15 16 0 1.680520 0.000069 0.138850 16 8 0 2.990090 0.000229 -0.468319 17 8 0 1.579100 -0.000160 1.580577 18 1 0 0.911180 1.579354 -1.560954 19 1 0 0.911360 -1.578757 -1.561460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407885 1.389717 0.000000 4 C 2.790210 2.441145 1.425011 0.000000 5 C 2.431840 2.826557 2.441144 1.389717 0.000000 6 C 1.394628 2.431840 2.790209 2.407885 1.404225 7 H 4.114828 2.770302 2.175419 3.346672 4.528087 8 H 1.089517 2.158746 3.393017 3.879509 3.417303 9 H 2.166876 1.088144 2.158416 3.433334 3.914679 10 C 3.816501 2.563568 1.494458 2.446668 3.743746 11 C 4.270652 3.743748 2.446668 1.494459 2.563569 12 H 3.416486 3.914679 3.433333 2.158416 1.088144 13 H 2.156300 3.417303 3.879508 3.393018 2.158746 14 H 4.823050 4.528102 3.346679 2.175421 2.770302 15 S 4.768007 3.826789 2.535995 2.535990 3.826778 16 O 6.101669 5.070497 3.756046 3.756048 5.070498 17 O 4.870756 4.092218 3.089024 3.089009 4.092184 18 H 4.880812 4.331489 3.037379 2.173791 3.136132 19 H 4.406585 3.136123 2.173792 3.037392 4.331508 6 7 8 9 10 6 C 0.000000 7 H 4.823033 0.000000 8 H 2.156300 4.837899 0.000000 9 H 3.416486 2.651434 2.486965 0.000000 10 C 4.270648 1.105463 4.708166 2.829148 0.000000 11 C 3.816503 3.629725 5.357736 4.602061 2.633508 12 H 2.166876 5.453111 4.313456 5.002784 4.602059 13 H 1.089517 5.888465 2.482800 4.313456 5.357731 14 H 4.114836 4.538761 5.888484 5.453129 3.629727 15 S 4.768001 2.449728 5.770289 4.353174 1.787781 16 O 6.101668 3.218930 7.104867 5.480785 2.673666 17 O 4.870739 2.863530 5.778206 4.586706 2.639265 18 H 4.406585 4.169441 5.961857 5.148651 3.088757 19 H 4.880824 1.746523 5.263349 3.272509 1.106131 11 12 13 14 15 11 C 0.000000 12 H 2.829149 0.000000 13 H 4.708168 2.486965 0.000000 14 H 1.105463 2.651424 4.837905 0.000000 15 S 1.787780 4.353157 5.770279 2.449727 0.000000 16 O 2.673675 5.480786 7.104865 3.218939 1.443477 17 O 2.639255 4.586652 5.778178 2.863518 1.445290 18 H 1.106131 3.272532 5.263354 1.746524 2.444455 19 H 3.088763 5.148676 5.961872 4.169446 2.444453 16 17 18 19 16 O 0.000000 17 O 2.487744 0.000000 18 H 2.830080 3.579134 0.000000 19 H 2.830065 3.579140 3.158111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669010 0.7198825 0.6427954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4495467068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928753863593E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.12D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893774 -0.000011286 -0.001635277 2 6 -0.000514571 0.000043228 -0.000138262 3 6 -0.000217719 0.000003124 0.001134532 4 6 -0.000217755 -0.000003527 0.001134428 5 6 -0.000514668 -0.000043198 -0.000138758 6 6 -0.000893866 0.000011834 -0.001635574 7 1 -0.000028678 0.000038366 0.000207412 8 1 -0.000088575 0.000004508 -0.000243585 9 1 -0.000042695 0.000003648 -0.000012361 10 6 -0.000238973 -0.000157147 0.001609692 11 6 -0.000239016 0.000156610 0.001609903 12 1 -0.000042708 -0.000003645 -0.000012435 13 1 -0.000088583 -0.000004429 -0.000243639 14 1 -0.000028684 -0.000038444 0.000207424 15 16 0.001229669 -0.000000037 0.000217205 16 8 -0.000690862 0.000000721 -0.002644758 17 8 0.003600813 -0.000000284 0.000258252 18 1 -0.000044678 0.000102970 0.000162928 19 1 -0.000044678 -0.000103012 0.000162872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600813 RMS 0.000815481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004075191 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 10.25848 # 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 -3.041550 -0.697514 0.177644 2 6 0 -1.869746 -1.413219 -0.116343 3 6 0 -0.697977 -0.712397 -0.375808 4 6 0 -0.698053 0.712445 -0.375564 5 6 0 -1.869892 1.413053 -0.115840 6 6 0 -3.041621 0.697123 0.177897 7 1 0 0.761669 -2.267123 0.051956 8 1 0 -3.954401 -1.241729 0.417588 9 1 0 -1.876497 -2.501343 -0.112125 10 6 0 0.662139 -1.317600 -0.505575 11 6 0 0.661997 1.317836 -0.505148 12 1 0 -1.876756 2.501175 -0.111235 13 1 0 -3.954526 1.241158 0.418043 14 1 0 0.761432 2.267192 0.052684 15 16 0 1.683322 0.000069 0.139332 16 8 0 2.986917 0.000232 -0.480902 17 8 0 1.596110 -0.000161 1.581959 18 1 0 0.908015 1.587354 -1.549493 19 1 0 0.908195 -1.586759 -1.550003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408083 1.389790 0.000000 4 C 2.790342 2.441006 1.424843 0.000000 5 C 2.431750 2.826272 2.441005 1.389790 0.000000 6 C 1.394637 2.431750 2.790341 2.408084 1.404203 7 H 4.116303 2.771610 2.175022 3.345353 4.527358 8 H 1.089514 2.158767 3.393223 3.879651 3.417249 9 H 2.166821 1.088154 2.158418 3.433157 3.914404 10 C 3.816884 2.563413 1.494331 2.447061 3.744268 11 C 4.271312 3.744270 2.447061 1.494331 2.563414 12 H 3.416403 3.914404 3.433157 2.158418 1.088154 13 H 2.156332 3.417249 3.879650 3.393224 2.158767 14 H 4.823668 4.527372 3.345360 2.175024 2.771610 15 S 4.776244 3.832368 2.538418 2.538414 3.832358 16 O 6.104339 5.071284 3.754641 3.754643 5.071285 17 O 4.895538 4.110124 3.098865 3.098852 4.110093 18 H 4.878800 4.332818 3.040658 2.173253 3.130896 19 H 4.401819 3.130888 2.173254 3.040671 4.332836 6 7 8 9 10 6 C 0.000000 7 H 4.823653 0.000000 8 H 2.156332 4.840086 0.000000 9 H 3.416403 2.653621 2.486947 0.000000 10 C 4.271309 1.105595 4.708548 2.828555 0.000000 11 C 3.816887 3.629357 5.358540 4.602668 2.635437 12 H 2.166821 5.452026 4.313421 5.002519 4.602666 13 H 1.089514 5.889359 2.482888 4.313421 5.358536 14 H 4.116310 4.534316 5.889377 5.452042 3.629359 15 S 4.776239 2.448926 5.779568 4.358051 1.787449 16 O 6.104338 3.221268 7.108562 5.481485 2.672430 17 O 4.895522 2.859426 5.805637 4.602698 2.639269 18 H 4.401819 4.176488 5.959548 5.151406 3.096608 19 H 4.878812 1.746607 5.256929 3.264731 1.106264 11 12 13 14 15 11 C 0.000000 12 H 2.828556 0.000000 13 H 4.708550 2.486947 0.000000 14 H 1.105595 2.653611 4.840092 0.000000 15 S 1.787448 4.358036 5.779560 2.448926 0.000000 16 O 2.672437 5.481486 7.108560 3.221274 1.443624 17 O 2.639261 4.602650 5.805612 2.859416 1.445260 18 H 1.106264 3.264752 5.256934 1.746608 2.443912 19 H 3.096613 5.151428 5.959562 4.176492 2.443911 16 17 18 19 16 O 0.000000 17 O 2.487919 0.000000 18 H 2.825363 3.577662 0.000000 19 H 2.825350 3.577667 3.174113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699185 0.7180534 0.6410059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3483937104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932872509604E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843709 -0.000011423 -0.001583534 2 6 -0.000491719 0.000042364 -0.000141384 3 6 -0.000212592 0.000002944 0.001092437 4 6 -0.000212624 -0.000003324 0.001092346 5 6 -0.000491810 -0.000042336 -0.000141839 6 6 -0.000843795 0.000011940 -0.001583810 7 1 -0.000028336 0.000039029 0.000203051 8 1 -0.000082702 0.000004434 -0.000235268 9 1 -0.000040794 0.000003577 -0.000012830 10 6 -0.000231972 -0.000153180 0.001574755 11 6 -0.000232011 0.000152663 0.001574962 12 1 -0.000040807 -0.000003574 -0.000012898 13 1 -0.000082710 -0.000004359 -0.000235318 14 1 -0.000028342 -0.000039106 0.000203063 15 16 0.001168774 -0.000000030 0.000218451 16 8 -0.000717010 0.000000654 -0.002558839 17 8 0.003497345 -0.000000232 0.000224664 18 1 -0.000042595 0.000100920 0.000161023 19 1 -0.000042592 -0.000100961 0.000160968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497345 RMS 0.000790379 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004219848 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 10.50285 # 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 -3.047027 -0.697518 0.167384 2 6 0 -1.872870 -1.413077 -0.117298 3 6 0 -0.699231 -0.712313 -0.368757 4 6 0 -0.699307 0.712359 -0.368513 5 6 0 -1.873017 1.412911 -0.116798 6 6 0 -3.047099 0.697130 0.167635 7 1 0 0.759485 -2.264810 0.068156 8 1 0 -3.961817 -1.241770 0.399725 9 1 0 -1.879610 -2.501211 -0.113151 10 6 0 0.660580 -1.318569 -0.495297 11 6 0 0.660438 1.318802 -0.494869 12 1 0 -1.879870 2.501043 -0.112266 13 1 0 -3.961943 1.241204 0.400177 14 1 0 0.759247 2.264873 0.068886 15 16 0 1.686063 0.000069 0.139831 16 8 0 2.983526 0.000235 -0.493461 17 8 0 1.613143 -0.000162 1.583224 18 1 0 0.904914 1.595456 -1.537849 19 1 0 0.905095 -1.594864 -1.538363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.408280 1.389867 0.000000 4 C 2.790472 2.440868 1.424672 0.000000 5 C 2.431660 2.825988 2.440868 1.389867 0.000000 6 C 1.394648 2.431660 2.790471 2.408280 1.404177 7 H 4.117740 2.772929 2.174624 3.343993 4.526578 8 H 1.089510 2.158787 3.393429 3.879792 3.417194 9 H 2.166765 1.088163 2.158422 3.432981 3.914129 10 C 3.817225 2.563237 1.494204 2.447455 3.744778 11 C 4.271935 3.744780 2.447455 1.494204 2.563238 12 H 3.416322 3.914130 3.432981 2.158422 1.088163 13 H 2.156364 3.417194 3.879791 3.393429 2.158787 14 H 4.824229 4.526590 3.343999 2.174626 2.772928 15 S 4.784301 3.837851 2.540823 2.540819 3.837842 16 O 6.106648 5.071837 3.753128 3.753130 5.071837 17 O 4.920173 4.128001 3.108772 3.108760 4.127973 18 H 4.876822 4.334204 3.043987 2.172725 3.125638 19 H 4.397053 3.125630 2.172726 3.043999 4.334220 6 7 8 9 10 6 C 0.000000 7 H 4.824216 0.000000 8 H 2.156364 4.842235 0.000000 9 H 3.416322 2.655858 2.486930 0.000000 10 C 4.271932 1.105727 4.708877 2.827940 0.000000 11 C 3.817227 3.628923 5.359298 4.603266 2.637372 12 H 2.166765 5.450881 4.313385 5.002255 4.603264 13 H 1.089510 5.890183 2.482974 4.313385 5.359294 14 H 4.117747 4.529682 5.890199 5.450895 3.628925 15 S 4.784296 2.448134 5.788632 4.362846 1.787123 16 O 6.106647 3.223693 7.111831 5.481966 2.671203 17 O 4.920159 2.855309 5.832876 4.618686 2.639284 18 H 4.397053 4.183546 5.957275 5.154224 3.104539 19 H 4.876833 1.746693 5.250495 3.256881 1.106397 11 12 13 14 15 11 C 0.000000 12 H 2.827940 0.000000 13 H 4.708879 2.486930 0.000000 14 H 1.105727 2.655849 4.842240 0.000000 15 S 1.787123 4.362832 5.788624 2.448133 0.000000 16 O 2.671209 5.481967 7.111830 3.223699 1.443768 17 O 2.639277 4.618642 5.832853 2.855300 1.445234 18 H 1.106397 3.256900 5.250499 1.746693 2.443372 19 H 3.104543 5.154245 5.957288 4.183550 2.443370 16 17 18 19 16 O 0.000000 17 O 2.488085 0.000000 18 H 2.820656 3.576127 0.000000 19 H 2.820645 3.576131 3.190320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728273 0.7162647 0.6392582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2492143366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936865609297E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795666 -0.000011561 -0.001533031 2 6 -0.000469279 0.000041508 -0.000143414 3 6 -0.000207173 0.000002745 0.001051962 4 6 -0.000207205 -0.000003105 0.001051880 5 6 -0.000469364 -0.000041480 -0.000143830 6 6 -0.000795744 0.000012051 -0.001533283 7 1 -0.000027939 0.000039669 0.000198600 8 1 -0.000077093 0.000004369 -0.000227220 9 1 -0.000038913 0.000003506 -0.000013148 10 6 -0.000224894 -0.000149210 0.001539506 11 6 -0.000224929 0.000148711 0.001539706 12 1 -0.000038925 -0.000003504 -0.000013209 13 1 -0.000077099 -0.000004298 -0.000227265 14 1 -0.000027943 -0.000039745 0.000198612 15 16 0.001110212 -0.000000029 0.000218159 16 8 -0.000740304 0.000000597 -0.002473639 17 8 0.003393514 -0.000000186 0.000191564 18 1 -0.000040630 0.000098811 0.000159051 19 1 -0.000040627 -0.000098850 0.000158996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393514 RMS 0.000765639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004376539 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 10.74722 # 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 -3.052360 -0.697523 0.157135 2 6 0 -1.875944 -1.412935 -0.118294 3 6 0 -0.700489 -0.712228 -0.361750 4 6 0 -0.700565 0.712272 -0.361507 5 6 0 -1.876091 1.412770 -0.117797 6 6 0 -3.052432 0.697139 0.157385 7 1 0 0.757268 -2.262400 0.084532 8 1 0 -3.969012 -1.241809 0.381921 9 1 0 -1.882672 -2.501079 -0.114231 10 6 0 0.659019 -1.319542 -0.484932 11 6 0 0.658878 1.319771 -0.484502 12 1 0 -1.882932 2.500912 -0.113351 13 1 0 -3.969139 1.241250 0.382369 14 1 0 0.757030 2.262457 0.085263 15 16 0 1.688744 0.000069 0.140343 16 8 0 2.979916 0.000238 -0.505993 17 8 0 1.630193 -0.000163 1.584367 18 1 0 0.901874 1.603659 -1.526024 19 1 0 0.902055 -1.603069 -1.526542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408476 1.389947 0.000000 4 C 2.790601 2.440732 1.424500 0.000000 5 C 2.431570 2.825705 2.440731 1.389947 0.000000 6 C 1.394662 2.431570 2.790600 2.408476 1.404148 7 H 4.119147 2.774262 2.174225 3.342589 4.525747 8 H 1.089507 2.158804 3.393633 3.879931 3.417137 9 H 2.166708 1.088173 2.158427 3.432805 3.913856 10 C 3.817525 2.563042 1.494077 2.447850 3.745277 11 C 4.272524 3.745278 2.447850 1.494077 2.563042 12 H 3.416243 3.913856 3.432804 2.158427 1.088173 13 H 2.156398 3.417137 3.879930 3.393633 2.158804 14 H 4.824739 4.525759 3.342594 2.174226 2.774262 15 S 4.792179 3.843237 2.543206 2.543203 3.843229 16 O 6.108598 5.072154 3.751506 3.751508 5.072154 17 O 4.944654 4.145838 3.118731 3.118721 4.145813 18 H 4.874878 4.335644 3.047365 2.172206 3.120358 19 H 4.392286 3.120351 2.172208 3.047376 4.335659 6 7 8 9 10 6 C 0.000000 7 H 4.824727 0.000000 8 H 2.156398 4.844354 0.000000 9 H 3.416243 2.658149 2.486915 0.000000 10 C 4.272521 1.105859 4.709156 2.827303 0.000000 11 C 3.817526 3.628420 5.360013 4.603854 2.639313 12 H 2.166708 5.449675 4.313349 5.001992 4.603852 13 H 1.089507 5.890941 2.483059 4.313349 5.360010 14 H 4.119153 4.524857 5.890956 5.449688 3.628421 15 S 4.792175 2.447351 5.797484 4.367557 1.786805 16 O 6.108598 3.226208 7.114680 5.482228 2.669986 17 O 4.944642 2.851178 5.859919 4.634656 2.639306 18 H 4.392286 4.190610 5.955037 5.157105 3.112547 19 H 4.874888 1.746780 5.244047 3.248961 1.106529 11 12 13 14 15 11 C 0.000000 12 H 2.827303 0.000000 13 H 4.709157 2.486914 0.000000 14 H 1.105859 2.658140 4.844358 0.000000 15 S 1.786804 4.367545 5.797477 2.447351 0.000000 16 O 2.669991 5.482229 7.114679 3.226212 1.443910 17 O 2.639299 4.634617 5.859899 2.851171 1.445211 18 H 1.106529 3.248978 5.244051 1.746780 2.442835 19 H 3.112552 5.157124 5.955049 4.190614 2.442834 16 17 18 19 16 O 0.000000 17 O 2.488244 0.000000 18 H 2.815969 3.574524 0.000000 19 H 2.815959 3.574528 3.206728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756317 0.7145165 0.6375520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1520421154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940735096747E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.02D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749630 -0.000011586 -0.001483622 2 6 -0.000447180 0.000040659 -0.000144589 3 6 -0.000201611 0.000002410 0.001012929 4 6 -0.000201639 -0.000002752 0.001012857 5 6 -0.000447257 -0.000040632 -0.000144967 6 6 -0.000749701 0.000012052 -0.001483851 7 1 -0.000027495 0.000040284 0.000194060 8 1 -0.000071734 0.000004311 -0.000219408 9 1 -0.000037061 0.000003437 -0.000013345 10 6 -0.000217775 -0.000145186 0.001503967 11 6 -0.000217807 0.000144702 0.001504159 12 1 -0.000037072 -0.000003434 -0.000013401 13 1 -0.000071739 -0.000004243 -0.000219450 14 1 -0.000027499 -0.000040358 0.000194070 15 16 0.001053881 -0.000000025 0.000216679 16 8 -0.000760899 0.000000547 -0.002389250 17 8 0.003289757 -0.000000145 0.000159190 18 1 -0.000038771 0.000096637 0.000157012 19 1 -0.000038768 -0.000096676 0.000156959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289757 RMS 0.000741274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004545560 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 10.99159 # 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 -3.057549 -0.697530 0.146897 2 6 0 -1.878965 -1.412794 -0.119327 3 6 0 -0.701749 -0.712143 -0.354783 4 6 0 -0.701825 0.712184 -0.354541 5 6 0 -1.879112 1.412629 -0.118832 6 6 0 -3.057621 0.697149 0.147145 7 1 0 0.755020 -2.259891 0.101079 8 1 0 -3.975988 -1.241848 0.364169 9 1 0 -1.885680 -2.500948 -0.115358 10 6 0 0.657458 -1.320516 -0.474481 11 6 0 0.657316 1.320742 -0.474050 12 1 0 -1.885942 2.500781 -0.114482 13 1 0 -3.976116 1.241294 0.364614 14 1 0 0.754782 2.259943 0.101811 15 16 0 1.691364 0.000069 0.140866 16 8 0 2.976091 0.000241 -0.518493 17 8 0 1.647252 -0.000164 1.585384 18 1 0 0.898892 1.611959 -1.514017 19 1 0 0.899073 -1.611373 -1.514539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408669 1.390031 0.000000 4 C 2.790729 2.440597 1.424327 0.000000 5 C 2.431480 2.825423 2.440597 1.390031 0.000000 6 C 1.394679 2.431480 2.790729 2.408670 1.404115 7 H 4.120529 2.775613 2.173825 3.341141 4.524867 8 H 1.089504 2.158819 3.393835 3.880068 3.417079 9 H 2.166650 1.088182 2.158435 3.432629 3.913585 10 C 3.817787 2.562828 1.493951 2.448245 3.745765 11 C 4.273081 3.745766 2.448245 1.493951 2.562829 12 H 3.416165 3.913585 3.432629 2.158435 1.088182 13 H 2.156433 3.417078 3.880067 3.393835 2.158819 14 H 4.825199 4.524878 3.341146 2.173826 2.775612 15 S 4.799881 3.848523 2.545566 2.545563 3.848516 16 O 6.110192 5.072235 3.749774 3.749775 5.072236 17 O 4.968976 4.163625 3.128734 3.128724 4.163602 18 H 4.872966 4.337140 3.050791 2.171699 3.115057 19 H 4.387520 3.115051 2.171700 3.050801 4.337153 6 7 8 9 10 6 C 0.000000 7 H 4.825189 0.000000 8 H 2.156433 4.846449 0.000000 9 H 3.416164 2.660498 2.486900 0.000000 10 C 4.273078 1.105990 4.709389 2.826648 0.000000 11 C 3.817788 3.627845 5.360689 4.604433 2.641258 12 H 2.166650 5.448408 4.313314 5.001730 4.604432 13 H 1.089504 5.891638 2.483142 4.313314 5.360686 14 H 4.120534 4.519834 5.891651 5.448421 3.627846 15 S 4.799877 2.446578 5.806126 4.372182 1.786493 16 O 6.110192 3.228811 7.117112 5.482270 2.668782 17 O 4.968965 2.847035 5.886763 4.650597 2.639331 18 H 4.387520 4.197674 5.952836 5.160048 3.120631 19 H 4.872976 1.746869 5.237586 3.240972 1.106660 11 12 13 14 15 11 C 0.000000 12 H 2.826648 0.000000 13 H 4.709390 2.486900 0.000000 14 H 1.105990 2.660490 4.846453 0.000000 15 S 1.786493 4.372171 5.806120 2.446577 0.000000 16 O 2.668786 5.482271 7.117111 3.228815 1.444050 17 O 2.639325 4.650562 5.886745 2.847029 1.445191 18 H 1.106660 3.240987 5.237590 1.746869 2.442302 19 H 3.120635 5.160066 5.952847 4.197677 2.442301 16 17 18 19 16 O 0.000000 17 O 2.488396 0.000000 18 H 2.811309 3.572852 0.000000 19 H 2.811301 3.572855 3.223332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783356 0.7128086 0.6358869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0569006959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944482905899E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705450 -0.000011626 -0.001435238 2 6 -0.000425609 0.000039817 -0.000145032 3 6 -0.000195890 0.000002069 0.000975168 4 6 -0.000195916 -0.000002396 0.000975103 5 6 -0.000425679 -0.000039792 -0.000145376 6 6 -0.000705515 0.000012071 -0.001435447 7 1 -0.000027012 0.000040868 0.000189432 8 1 -0.000066612 0.000004258 -0.000211807 9 1 -0.000035245 0.000003369 -0.000013445 10 6 -0.000210651 -0.000141100 0.001468182 11 6 -0.000210680 0.000140629 0.001468366 12 1 -0.000035255 -0.000003367 -0.000013495 13 1 -0.000066617 -0.000004193 -0.000211846 14 1 -0.000027016 -0.000040941 0.000189441 15 16 0.000999693 -0.000000021 0.000214272 16 8 -0.000778936 0.000000503 -0.002305765 17 8 0.003186398 -0.000000110 0.000127722 18 1 -0.000037005 0.000094394 0.000154908 19 1 -0.000037002 -0.000094433 0.000154857 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186398 RMS 0.000717294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004727371 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 11.23596 # 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 -3.062596 -0.697538 0.136667 2 6 0 -1.881932 -1.412654 -0.120394 3 6 0 -0.703011 -0.712057 -0.347856 4 6 0 -0.703087 0.712096 -0.347614 5 6 0 -1.882080 1.412489 -0.119902 6 6 0 -3.062668 0.697160 0.136914 7 1 0 0.752745 -2.257282 0.117794 8 1 0 -3.982749 -1.241886 0.346466 9 1 0 -1.888632 -2.500818 -0.116527 10 6 0 0.655896 -1.321491 -0.463946 11 6 0 0.655753 1.321714 -0.463514 12 1 0 -1.888895 2.500652 -0.115656 13 1 0 -3.982878 1.241337 0.346908 14 1 0 0.752506 2.257327 0.118527 15 16 0 1.693924 0.000069 0.141399 16 8 0 2.972051 0.000243 -0.530959 17 8 0 1.664316 -0.000164 1.586271 18 1 0 0.895966 1.620355 -1.501828 19 1 0 0.896147 -1.619772 -1.502355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404079 0.000000 3 C 2.408862 1.390119 0.000000 4 C 2.790856 2.440464 1.424153 0.000000 5 C 2.431391 2.825144 2.440464 1.390118 0.000000 6 C 1.394698 2.431391 2.790856 2.408862 1.404080 7 H 4.121890 2.776986 2.173425 3.339649 4.523939 8 H 1.089501 2.158832 3.394037 3.880203 3.417019 9 H 2.166591 1.088192 2.158443 3.432453 3.913315 10 C 3.818014 2.562597 1.493825 2.448641 3.746243 11 C 4.273607 3.746244 2.448641 1.493825 2.562598 12 H 3.416088 3.913315 3.432453 2.158443 1.088192 13 H 2.156469 3.417019 3.880203 3.394037 2.158832 14 H 4.825615 4.523948 3.339654 2.173426 2.776985 15 S 4.807407 3.853708 2.547900 2.547897 3.853702 16 O 6.111431 5.072080 3.747930 3.747931 5.072080 17 O 4.993133 4.181352 3.138770 3.138762 4.181333 18 H 4.871089 4.338689 3.054263 2.171201 3.109738 19 H 4.382756 3.109732 2.171202 3.054272 4.338701 6 7 8 9 10 6 C 0.000000 7 H 4.825605 0.000000 8 H 2.156469 4.848528 0.000000 9 H 3.416088 2.662910 2.486886 0.000000 10 C 4.273605 1.106121 4.709579 2.825975 0.000000 11 C 3.818015 3.627195 5.361326 4.605003 2.643206 12 H 2.166591 5.447081 4.313278 5.001470 4.605002 13 H 1.089501 5.892279 2.483223 4.313278 5.361324 14 H 4.121895 4.514609 5.892291 5.447092 3.627196 15 S 4.807404 2.445814 5.814562 4.376720 1.786188 16 O 6.111431 3.231505 7.119130 5.482090 2.667593 17 O 4.993123 2.842880 5.913403 4.666502 2.639357 18 H 4.382756 4.204731 5.950670 5.163053 3.128785 19 H 4.871097 1.746959 5.231115 3.232917 1.106791 11 12 13 14 15 11 C 0.000000 12 H 2.825975 0.000000 13 H 4.709580 2.486886 0.000000 14 H 1.106121 2.662902 4.848531 0.000000 15 S 1.786188 4.376710 5.814556 2.445814 0.000000 16 O 2.667596 5.482091 7.119129 3.231507 1.444186 17 O 2.639353 4.666470 5.913387 2.842875 1.445176 18 H 1.106791 3.232932 5.231118 1.746959 2.441775 19 H 3.128789 5.163069 5.950680 4.204734 2.441774 16 17 18 19 16 O 0.000000 17 O 2.488541 0.000000 18 H 2.806685 3.571107 0.000000 19 H 2.806677 3.571110 3.240127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809422 0.7111411 0.6342623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9638080077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948110973118E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663088 -0.000011621 -0.001387794 2 6 -0.000404533 0.000038983 -0.000144890 3 6 -0.000190087 0.000001681 0.000938566 4 6 -0.000190110 -0.000001994 0.000938509 5 6 -0.000404595 -0.000038957 -0.000145199 6 6 -0.000663146 0.000012046 -0.001387984 7 1 -0.000026498 0.000041421 0.000184724 8 1 -0.000061720 0.000004210 -0.000204401 9 1 -0.000033470 0.000003302 -0.000013467 10 6 -0.000203544 -0.000136954 0.001432188 11 6 -0.000203571 0.000136495 0.001432360 12 1 -0.000033480 -0.000003299 -0.000013514 13 1 -0.000061725 -0.000004148 -0.000204436 14 1 -0.000026501 -0.000041492 0.000184731 15 16 0.000947549 -0.000000017 0.000211180 16 8 -0.000794507 0.000000464 -0.002223299 17 8 0.003083679 -0.000000079 0.000097299 18 1 -0.000035328 0.000092087 0.000152739 19 1 -0.000035323 -0.000092126 0.000152689 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083679 RMS 0.000693707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004921173 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 11.48033 # 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 -3.067501 -0.697547 0.126447 2 6 0 -1.884843 -1.412515 -0.121493 3 6 0 -0.704272 -0.711971 -0.340966 4 6 0 -0.704348 0.712007 -0.340725 5 6 0 -1.884992 1.412351 -0.121003 6 6 0 -3.067574 0.697172 0.126692 7 1 0 0.750443 -2.254569 0.134673 8 1 0 -3.989298 -1.241923 0.328810 9 1 0 -1.891528 -2.500689 -0.117735 10 6 0 0.654334 -1.322467 -0.453328 11 6 0 0.654191 1.322687 -0.452895 12 1 0 -1.891792 2.500523 -0.116867 13 1 0 -3.989427 1.241380 0.329249 14 1 0 0.750204 2.254608 0.135407 15 16 0 1.696425 0.000069 0.141941 16 8 0 2.967797 0.000246 -0.543387 17 8 0 1.681379 -0.000165 1.587026 18 1 0 0.893093 1.628843 -1.489459 19 1 0 0.893275 -1.628262 -1.489990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404041 0.000000 3 C 2.409052 1.390208 0.000000 4 C 2.790982 2.440334 1.423979 0.000000 5 C 2.431301 2.824866 2.440333 1.390208 0.000000 6 C 1.394719 2.431301 2.790982 2.409052 1.404041 7 H 4.123236 2.778382 2.173024 3.338112 4.522962 8 H 1.089498 2.158843 3.394237 3.880337 3.416958 9 H 2.166531 1.088201 2.158453 3.432279 3.913047 10 C 3.818208 2.562351 1.493700 2.449037 3.746711 11 C 4.274105 3.746712 2.449037 1.493700 2.562351 12 H 3.416013 3.913047 3.432279 2.158453 1.088201 13 H 2.156505 3.416958 3.880337 3.394237 2.158843 14 H 4.825989 4.522971 3.338117 2.173025 2.778381 15 S 4.814758 3.858792 2.550205 2.550203 3.858786 16 O 6.112316 5.071687 3.745974 3.745975 5.071687 17 O 5.017120 4.199014 3.148834 3.148826 4.198996 18 H 4.869245 4.340291 3.057781 2.170714 3.104400 19 H 4.377995 3.104395 2.170715 3.057789 4.340302 6 7 8 9 10 6 C 0.000000 7 H 4.825980 0.000000 8 H 2.156505 4.850596 0.000000 9 H 3.416012 2.665388 2.486872 0.000000 10 C 4.274103 1.106252 4.709728 2.825286 0.000000 11 C 3.818209 3.626466 5.361928 4.605564 2.645154 12 H 2.166531 5.445693 4.313242 5.001212 4.605563 13 H 1.089498 5.892867 2.483303 4.313242 5.361926 14 H 4.123240 4.509177 5.892878 5.445703 3.626468 15 S 4.814755 2.445062 5.822792 4.381168 1.785890 16 O 6.112316 3.234287 7.120736 5.481687 2.666420 17 O 5.017111 2.838716 5.939836 4.682360 2.639384 18 H 4.377995 4.211774 5.948541 5.166118 3.137006 19 H 4.869253 1.747051 5.224635 3.224800 1.106920 11 12 13 14 15 11 C 0.000000 12 H 2.825286 0.000000 13 H 4.709729 2.486872 0.000000 14 H 1.106252 2.665381 4.850599 0.000000 15 S 1.785889 4.381159 5.822788 2.445061 0.000000 16 O 2.666423 5.481688 7.120736 3.234290 1.444320 17 O 2.639380 4.682333 5.939822 2.838712 1.445163 18 H 1.106920 3.224813 5.224637 1.747052 2.441253 19 H 3.137010 5.166133 5.948551 4.211777 2.441252 16 17 18 19 16 O 0.000000 17 O 2.488680 0.000000 18 H 2.802102 3.569289 0.000000 19 H 2.802095 3.569291 3.257105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834544 0.7095137 0.6326781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8727757311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951621238216E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622454 -0.000011623 -0.001341255 2 6 -0.000384030 0.000038156 -0.000144249 3 6 -0.000184205 0.000001285 0.000903020 4 6 -0.000184224 -0.000001585 0.000902971 5 6 -0.000384086 -0.000038132 -0.000144528 6 6 -0.000622505 0.000012031 -0.001341426 7 1 -0.000025959 0.000041941 0.000179943 8 1 -0.000057047 0.000004165 -0.000197167 9 1 -0.000031739 0.000003236 -0.000013425 10 6 -0.000196467 -0.000132733 0.001396043 11 6 -0.000196492 0.000132284 0.001396205 12 1 -0.000031747 -0.000003233 -0.000013466 13 1 -0.000057050 -0.000004106 -0.000197199 14 1 -0.000025960 -0.000042010 0.000179946 15 16 0.000897389 -0.000000016 0.000207515 16 8 -0.000807766 0.000000430 -0.002141904 17 8 0.002981792 -0.000000050 0.000067998 18 1 -0.000033727 0.000089717 0.000150513 19 1 -0.000033723 -0.000089757 0.000150465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981792 RMS 0.000670518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005129631 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 11.72470 # 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 -3.072265 -0.697557 0.116234 2 6 0 -1.887698 -1.412377 -0.122623 3 6 0 -0.705532 -0.711885 -0.334111 4 6 0 -0.705608 0.711919 -0.333870 5 6 0 -1.887848 1.412213 -0.122135 6 6 0 -3.072338 0.697185 0.116478 7 1 0 0.748116 -2.251750 0.151710 8 1 0 -3.995637 -1.241959 0.311199 9 1 0 -1.894365 -2.500561 -0.118978 10 6 0 0.652773 -1.323443 -0.442628 11 6 0 0.652630 1.323659 -0.442194 12 1 0 -1.894630 2.500395 -0.118113 13 1 0 -3.995766 1.241422 0.311635 14 1 0 0.747876 2.251783 0.152446 15 16 0 1.698867 0.000069 0.142490 16 8 0 2.963330 0.000248 -0.555774 17 8 0 1.698438 -0.000165 1.587644 18 1 0 0.890273 1.637419 -1.476909 19 1 0 0.890455 -1.636842 -1.477444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.409240 1.390300 0.000000 4 C 2.791107 2.440205 1.423804 0.000000 5 C 2.431212 2.824591 2.440204 1.390300 0.000000 6 C 1.394741 2.431212 2.791107 2.409241 1.404001 7 H 4.124570 2.779806 2.172625 3.336530 4.521937 8 H 1.089495 2.158853 3.394435 3.880469 3.416896 9 H 2.166471 1.088210 2.158464 3.432106 3.912781 10 C 3.818372 2.562090 1.493577 2.449434 3.747170 11 C 4.274575 3.747171 2.449434 1.493577 2.562091 12 H 3.415939 3.912781 3.432106 2.158464 1.088210 13 H 2.156542 3.416896 3.880469 3.394435 2.158853 14 H 4.826323 4.521945 3.336534 2.172626 2.779805 15 S 4.821936 3.863773 2.552481 2.552479 3.863768 16 O 6.112849 5.071056 3.743904 3.743905 5.071056 17 O 5.040933 4.216602 3.158918 3.158911 4.216586 18 H 4.867436 4.341944 3.061342 2.170237 3.099047 19 H 4.373239 3.099042 2.170238 3.061349 4.341955 6 7 8 9 10 6 C 0.000000 7 H 4.826315 0.000000 8 H 2.156542 4.852659 0.000000 9 H 3.415939 2.667936 2.486860 0.000000 10 C 4.274574 1.106383 4.709841 2.824583 0.000000 11 C 3.818373 3.625657 5.362497 4.606116 2.647102 12 H 2.166471 5.444243 4.313206 5.000956 4.606116 13 H 1.089495 5.893406 2.483381 4.313206 5.362496 14 H 4.124574 4.503533 5.893416 5.444252 3.625658 15 S 4.821934 2.444320 5.830820 4.385525 1.785598 16 O 6.112849 3.237160 7.121933 5.481062 2.665264 17 O 5.040925 2.834546 5.966058 4.698167 2.639410 18 H 4.373239 4.218797 5.946450 5.169243 3.145290 19 H 4.867443 1.747145 5.218148 3.216623 1.107048 11 12 13 14 15 11 C 0.000000 12 H 2.824583 0.000000 13 H 4.709842 2.486860 0.000000 14 H 1.106383 2.667930 4.852661 0.000000 15 S 1.785597 4.385517 5.830816 2.444320 0.000000 16 O 2.665267 5.481063 7.121933 3.237162 1.444451 17 O 2.639406 4.698142 5.966045 2.834542 1.445155 18 H 1.107048 3.216635 5.218150 1.747145 2.440736 19 H 3.145293 5.169256 5.946459 4.218800 2.440736 16 17 18 19 16 O 0.000000 17 O 2.488814 0.000000 18 H 2.797567 3.567394 0.000000 19 H 2.797561 3.567396 3.274262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858747 0.7079264 0.6311338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7838145163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955015644867E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000583464 -0.000011670 -0.001295577 2 6 -0.000364160 0.000037339 -0.000143183 3 6 -0.000178246 0.000000934 0.000868457 4 6 -0.000178265 -0.000001222 0.000868413 5 6 -0.000364206 -0.000037315 -0.000143435 6 6 -0.000583511 0.000012060 -0.001295729 7 1 -0.000025397 0.000042424 0.000175095 8 1 -0.000052586 0.000004123 -0.000190101 9 1 -0.000030055 0.000003170 -0.000013332 10 6 -0.000189448 -0.000128471 0.001359785 11 6 -0.000189470 0.000128032 0.001359933 12 1 -0.000030063 -0.000003167 -0.000013368 13 1 -0.000052588 -0.000004066 -0.000190129 14 1 -0.000025399 -0.000042492 0.000175099 15 16 0.000849153 -0.000000014 0.000203415 16 8 -0.000818786 0.000000400 -0.002061674 17 8 0.002880883 -0.000000027 0.000039916 18 1 -0.000032198 0.000087288 0.000148231 19 1 -0.000032194 -0.000087327 0.000148185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880883 RMS 0.000647732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005351707 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 11.96907 # 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 -3.076889 -0.697568 0.106030 2 6 0 -1.890496 -1.412241 -0.123781 3 6 0 -0.706790 -0.711799 -0.327291 4 6 0 -0.706866 0.711831 -0.327051 5 6 0 -1.890646 1.412077 -0.123295 6 6 0 -3.076962 0.697198 0.106273 7 1 0 0.745765 -2.248822 0.168904 8 1 0 -4.001767 -1.241994 0.293630 9 1 0 -1.897142 -2.500434 -0.120252 10 6 0 0.651213 -1.324416 -0.431849 11 6 0 0.651070 1.324629 -0.431414 12 1 0 -1.897408 2.500268 -0.119391 13 1 0 -4.001898 1.241462 0.294064 14 1 0 0.745526 2.248849 0.169640 15 16 0 1.701249 0.000069 0.143045 16 8 0 2.958650 0.000251 -0.568117 17 8 0 1.715487 -0.000165 1.588124 18 1 0 0.887505 1.646081 -1.464179 19 1 0 0.887687 -1.645507 -1.464718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403958 0.000000 3 C 2.409427 1.390394 0.000000 4 C 2.791231 2.440077 1.423629 0.000000 5 C 2.431123 2.824318 2.440077 1.390394 0.000000 6 C 1.394766 2.431123 2.791230 2.409427 1.403958 7 H 4.125897 2.781260 2.172226 3.334902 4.520865 8 H 1.089493 2.158861 3.394632 3.880599 3.416834 9 H 2.166410 1.088219 2.158476 3.431933 3.912517 10 C 3.818507 2.561817 1.493454 2.449829 3.747619 11 C 4.275021 3.747620 2.449829 1.493454 2.561817 12 H 3.415866 3.912517 3.431933 2.158476 1.088219 13 H 2.156580 3.416834 3.880599 3.394632 2.158861 14 H 4.826621 4.520872 3.334906 2.172227 2.781259 15 S 4.828941 3.868649 2.554726 2.554724 3.868645 16 O 6.113031 5.070186 3.741719 3.741720 5.070187 17 O 5.064567 4.234110 3.169016 3.169010 4.234097 18 H 4.865662 4.343650 3.064945 2.169771 3.093679 19 H 4.368489 3.093675 2.169771 3.064952 4.343659 6 7 8 9 10 6 C 0.000000 7 H 4.826614 0.000000 8 H 2.156580 4.854721 0.000000 9 H 3.415866 2.670558 2.486848 0.000000 10 C 4.275019 1.106513 4.709919 2.823867 0.000000 11 C 3.818508 3.624762 5.363034 4.606660 2.649045 12 H 2.166410 5.442732 4.313171 5.000702 4.606659 13 H 1.089493 5.893899 2.483457 4.313171 5.363033 14 H 4.125900 4.497671 5.893908 5.442740 3.624763 15 S 4.828938 2.443589 5.838646 4.389790 1.785312 16 O 6.113031 3.240122 7.122723 5.480212 2.664128 17 O 5.064560 2.830372 5.992065 4.713914 2.639434 18 H 4.368489 4.225792 5.944397 5.172426 3.153632 19 H 4.865668 1.747241 5.211657 3.208389 1.107175 11 12 13 14 15 11 C 0.000000 12 H 2.823867 0.000000 13 H 4.709920 2.486848 0.000000 14 H 1.106512 2.670552 4.854723 0.000000 15 S 1.785312 4.389784 5.838643 2.443589 0.000000 16 O 2.664130 5.480213 7.122723 3.240123 1.444579 17 O 2.639431 4.713892 5.992054 2.830369 1.445149 18 H 1.107175 3.208399 5.211659 1.747241 2.440227 19 H 3.153635 5.172437 5.944405 4.225795 2.440226 16 17 18 19 16 O 0.000000 17 O 2.488942 0.000000 18 H 2.793086 3.565422 0.000000 19 H 2.793081 3.565424 3.291588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882054 0.7063789 0.6296292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6969314260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958296139870E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546161 -0.000011607 -0.001250712 2 6 -0.000344753 0.000036528 -0.000141795 3 6 -0.000172322 0.000000470 0.000834837 4 6 -0.000172339 -0.000000747 0.000834798 5 6 -0.000344795 -0.000036505 -0.000142019 6 6 -0.000546200 0.000011982 -0.001250846 7 1 -0.000024819 0.000042873 0.000170190 8 1 -0.000048328 0.000004083 -0.000183193 9 1 -0.000028421 0.000003105 -0.000013198 10 6 -0.000182487 -0.000124156 0.001323458 11 6 -0.000182508 0.000123728 0.001323597 12 1 -0.000028427 -0.000003103 -0.000013230 13 1 -0.000048331 -0.000004028 -0.000183218 14 1 -0.000024820 -0.000042939 0.000170191 15 16 0.000802781 -0.000000011 0.000198968 16 8 -0.000827676 0.000000372 -0.001982661 17 8 0.002781071 -0.000000006 0.000013082 18 1 -0.000030736 0.000084807 0.000145898 19 1 -0.000030731 -0.000084847 0.000145855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781071 RMS 0.000625350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005589049 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 12.21344 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081373 -0.697579 0.095834 2 6 0 -1.893235 -1.412106 -0.124967 3 6 0 -0.708044 -0.711713 -0.320505 4 6 0 -0.708121 0.711742 -0.320264 5 6 0 -1.893385 1.411942 -0.124482 6 6 0 -3.081447 0.697213 0.096076 7 1 0 0.743392 -2.245784 0.186249 8 1 0 -4.007691 -1.242029 0.276103 9 1 0 -1.899858 -2.500308 -0.121557 10 6 0 0.649655 -1.325387 -0.420991 11 6 0 0.649512 1.325596 -0.420554 12 1 0 -1.900125 2.500143 -0.120699 13 1 0 -4.007822 1.241502 0.276536 14 1 0 0.743153 2.245804 0.186985 15 16 0 1.703572 0.000069 0.143606 16 8 0 2.953759 0.000253 -0.580413 17 8 0 1.732523 -0.000165 1.588463 18 1 0 0.884787 1.654825 -1.451268 19 1 0 0.884969 -1.654254 -1.451811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409611 1.390490 0.000000 4 C 2.791353 2.439952 1.423455 0.000000 5 C 2.431035 2.824048 2.439952 1.390490 0.000000 6 C 1.394792 2.431035 2.791353 2.409611 1.403914 7 H 4.127219 2.782746 2.171829 3.333227 4.519746 8 H 1.089490 2.158868 3.394826 3.880727 3.416771 9 H 2.166349 1.088228 2.158489 3.431762 3.912257 10 C 3.818615 2.561531 1.493333 2.450224 3.748059 11 C 4.275441 3.748059 2.450224 1.493333 2.561531 12 H 3.415795 3.912257 3.431762 2.158489 1.088228 13 H 2.156617 3.416771 3.880727 3.394826 2.158868 14 H 4.826884 4.519752 3.333231 2.171829 2.782745 15 S 4.835772 3.873421 2.556937 2.556936 3.873417 16 O 6.112863 5.069076 3.739418 3.739419 5.069077 17 O 5.088017 4.251534 3.179124 3.179119 4.251522 18 H 4.863923 4.345405 3.068589 2.169315 3.088299 19 H 4.363749 3.088296 2.169316 3.068595 4.345413 6 7 8 9 10 6 C 0.000000 7 H 4.826878 0.000000 8 H 2.156617 4.856788 0.000000 9 H 3.415795 2.673257 2.486837 0.000000 10 C 4.275440 1.106642 4.709964 2.823140 0.000000 11 C 3.818616 3.623780 5.363541 4.607194 2.650984 12 H 2.166349 5.441159 4.313135 5.000451 4.607193 13 H 1.089490 5.894349 2.483531 4.313135 5.363540 14 H 4.127222 4.491588 5.894357 5.441166 3.623781 15 S 4.835770 2.442871 5.846272 4.393963 1.785034 16 O 6.112863 3.243173 7.123108 5.479138 2.663012 17 O 5.088011 2.826197 6.017855 4.729596 2.639455 18 H 4.363748 4.232753 5.942383 5.175665 3.162028 19 H 4.863929 1.747338 5.205165 3.200101 1.107301 11 12 13 14 15 11 C 0.000000 12 H 2.823140 0.000000 13 H 4.709965 2.486837 0.000000 14 H 1.106642 2.673251 4.856790 0.000000 15 S 1.785033 4.393957 5.846269 2.442870 0.000000 16 O 2.663014 5.479139 7.123108 3.243174 1.444704 17 O 2.639452 4.729577 6.017845 2.826194 1.445147 18 H 1.107301 3.200110 5.205167 1.747338 2.439723 19 H 3.162031 5.175676 5.942390 4.232756 2.439723 16 17 18 19 16 O 0.000000 17 O 2.489064 0.000000 18 H 2.788663 3.563371 0.000000 19 H 2.788659 3.563373 3.309079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904486 0.7048713 0.6281640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6121328313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961464672232E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510416 -0.000011568 -0.001206661 2 6 -0.000325971 0.000035727 -0.000140102 3 6 -0.000166373 0.000000031 0.000802100 4 6 -0.000166387 -0.000000297 0.000802065 5 6 -0.000326005 -0.000035704 -0.000140301 6 6 -0.000510450 0.000011929 -0.001206780 7 1 -0.000024226 0.000043284 0.000165234 8 1 -0.000044269 0.000004045 -0.000176434 9 1 -0.000026836 0.000003041 -0.000013028 10 6 -0.000175600 -0.000119808 0.001287103 11 6 -0.000175619 0.000119390 0.001287231 12 1 -0.000026842 -0.000003039 -0.000013058 13 1 -0.000044270 -0.000003992 -0.000176456 14 1 -0.000024226 -0.000043347 0.000165233 15 16 0.000758219 -0.000000011 0.000194247 16 8 -0.000834514 0.000000348 -0.001904925 17 8 0.002682454 0.000000013 -0.000012461 18 1 -0.000029337 0.000082277 0.000143519 19 1 -0.000029332 -0.000082317 0.000143477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682454 RMS 0.000603375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005842416 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 12.45781 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085718 -0.697591 0.085647 2 6 0 -1.895914 -1.411972 -0.126178 3 6 0 -0.709295 -0.711627 -0.313751 4 6 0 -0.709371 0.711654 -0.313511 5 6 0 -1.896065 1.411809 -0.125695 6 6 0 -3.085792 0.697228 0.085887 7 1 0 0.740998 -2.242632 0.203741 8 1 0 -4.013411 -1.242063 0.258619 9 1 0 -1.902513 -2.500184 -0.122890 10 6 0 0.648100 -1.326355 -0.410056 11 6 0 0.647957 1.326560 -0.409618 12 1 0 -1.902780 2.500019 -0.122034 13 1 0 -4.013542 1.241541 0.259049 14 1 0 0.740759 2.242646 0.204478 15 16 0 1.705837 0.000069 0.144172 16 8 0 2.948656 0.000255 -0.592659 17 8 0 1.749543 -0.000165 1.588660 18 1 0 0.882118 1.663647 -1.438176 19 1 0 0.882301 -1.663080 -1.438723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403867 0.000000 3 C 2.409793 1.390587 0.000000 4 C 2.791473 2.439830 1.423282 0.000000 5 C 2.430948 2.823781 2.439829 1.390587 0.000000 6 C 1.394820 2.430948 2.791473 2.409793 1.403867 7 H 4.128541 2.784268 2.171433 3.331505 4.518580 8 H 1.089488 2.158873 3.395019 3.880853 3.416707 9 H 2.166288 1.088237 2.158503 3.431593 3.911999 10 C 3.818698 2.561235 1.493213 2.450618 3.748489 11 C 4.275839 3.748490 2.450618 1.493213 2.561235 12 H 3.415726 3.911999 3.431593 2.158503 1.088237 13 H 2.156655 3.416707 3.880853 3.395019 2.158873 14 H 4.827115 4.518585 3.331508 2.171434 2.784267 15 S 4.842432 3.878087 2.559114 2.559112 3.878083 16 O 6.112345 5.067727 3.737000 3.737001 5.067727 17 O 5.111281 4.268867 3.189236 3.189231 4.268856 18 H 4.862222 4.347210 3.072272 2.168870 3.082909 19 H 4.359019 3.082906 2.168871 3.072277 4.347217 6 7 8 9 10 6 C 0.000000 7 H 4.827110 0.000000 8 H 2.156655 4.858864 0.000000 9 H 3.415726 2.676036 2.486827 0.000000 10 C 4.275838 1.106770 4.709980 2.822404 0.000000 11 C 3.818699 3.622705 5.364020 4.607719 2.652915 12 H 2.166288 5.439524 4.313100 5.000203 4.607719 13 H 1.089488 5.894759 2.483604 4.313100 5.364019 14 H 4.128543 4.485278 5.894765 5.439530 3.622706 15 S 4.842430 2.442164 5.853698 4.398042 1.784761 16 O 6.112345 3.246313 7.123090 5.477839 2.661916 17 O 5.111276 2.822024 6.043422 4.745209 2.639473 18 H 4.359018 4.239672 5.940409 5.178961 3.170474 19 H 4.862227 1.747437 5.198675 3.191763 1.107425 11 12 13 14 15 11 C 0.000000 12 H 2.822404 0.000000 13 H 4.709981 2.486827 0.000000 14 H 1.106770 2.676032 4.858865 0.000000 15 S 1.784761 4.398037 5.853695 2.442164 0.000000 16 O 2.661918 5.477840 7.123090 3.246314 1.444825 17 O 2.639471 4.745192 6.043414 2.822021 1.445149 18 H 1.107425 3.191771 5.198676 1.747437 2.439227 19 H 3.170476 5.178970 5.940415 4.239674 2.439227 16 17 18 19 16 O 0.000000 17 O 2.489181 0.000000 18 H 2.784305 3.561240 0.000000 19 H 2.784301 3.561241 3.326727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4926063 0.7034032 0.6267379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5294239859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964523191709E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476208 -0.000011517 -0.001163405 2 6 -0.000307773 0.000034935 -0.000138154 3 6 -0.000160436 -0.000000418 0.000770216 4 6 -0.000160449 0.000000161 0.000770185 5 6 -0.000307801 -0.000034913 -0.000138330 6 6 -0.000476239 0.000011865 -0.001163510 7 1 -0.000023621 0.000043655 0.000160233 8 1 -0.000040401 0.000004008 -0.000169820 9 1 -0.000025302 0.000002978 -0.000012831 10 6 -0.000168793 -0.000115437 0.001250755 11 6 -0.000168811 0.000115027 0.001250871 12 1 -0.000025307 -0.000002975 -0.000012857 13 1 -0.000040402 -0.000003957 -0.000169841 14 1 -0.000023621 -0.000043717 0.000160231 15 16 0.000715421 -0.000000008 0.000189311 16 8 -0.000839380 0.000000324 -0.001828513 17 8 0.002585112 0.000000028 -0.000036688 18 1 -0.000027998 0.000079703 0.000141094 19 1 -0.000027992 -0.000079743 0.000141054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585112 RMS 0.000581809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006112748 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 12.70219 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089924 -0.697604 0.075468 2 6 0 -1.898532 -1.411840 -0.127415 3 6 0 -0.710540 -0.711542 -0.307029 4 6 0 -0.710616 0.711567 -0.306790 5 6 0 -1.898683 1.411677 -0.126934 6 6 0 -3.089998 0.697244 0.075708 7 1 0 0.738584 -2.239364 0.221376 8 1 0 -4.018927 -1.242096 0.241175 9 1 0 -1.905104 -2.500061 -0.124249 10 6 0 0.646547 -1.327317 -0.399044 11 6 0 0.646404 1.327519 -0.398606 12 1 0 -1.905372 2.499896 -0.123396 13 1 0 -4.019059 1.241580 0.241603 14 1 0 0.738345 2.239372 0.222114 15 16 0 1.708042 0.000069 0.144742 16 8 0 2.943343 0.000257 -0.604852 17 8 0 1.766542 -0.000165 1.588711 18 1 0 0.879497 1.672544 -1.424904 19 1 0 0.879681 -1.671980 -1.425454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403819 0.000000 3 C 2.409972 1.390685 0.000000 4 C 2.791592 2.439709 1.423109 0.000000 5 C 2.430861 2.823517 2.439709 1.390685 0.000000 6 C 1.394848 2.430861 2.791592 2.409972 1.403819 7 H 4.129865 2.785827 2.171039 3.329735 4.517366 8 H 1.089485 2.158876 3.395209 3.880977 3.416643 9 H 2.166226 1.088245 2.158517 3.431425 3.911744 10 C 3.818758 2.560929 1.493094 2.451010 3.748910 11 C 4.276215 3.748911 2.451010 1.493094 2.560929 12 H 3.415658 3.911744 3.431425 2.158517 1.088245 13 H 2.156694 3.416643 3.880977 3.395209 2.158876 14 H 4.827315 4.517371 3.329738 2.171040 2.785827 15 S 4.848919 3.882645 2.561254 2.561253 3.882642 16 O 6.111477 5.066135 3.734463 3.734464 5.066136 17 O 5.134353 4.286104 3.199347 3.199343 4.286095 18 H 4.860558 4.349063 3.075992 2.168436 3.077510 19 H 4.354301 3.077507 2.168437 3.075996 4.349070 6 7 8 9 10 6 C 0.000000 7 H 4.827311 0.000000 8 H 2.156694 4.860952 0.000000 9 H 3.415658 2.678901 2.486817 0.000000 10 C 4.276214 1.106898 4.709968 2.821660 0.000000 11 C 3.818758 3.621537 5.364471 4.608235 2.654836 12 H 2.166226 5.437826 4.313065 4.999957 4.608235 13 H 1.089485 5.895129 2.483675 4.313065 5.364470 14 H 4.129867 4.478736 5.895135 5.437832 3.621538 15 S 4.848918 2.441471 5.860925 4.402026 1.784496 16 O 6.111478 3.249542 7.122669 5.476314 2.660843 17 O 5.134349 2.817857 6.068765 4.760746 2.639487 18 H 4.354301 4.246542 5.938477 5.182310 3.178965 19 H 4.860562 1.747536 5.192188 3.183376 1.107548 11 12 13 14 15 11 C 0.000000 12 H 2.821660 0.000000 13 H 4.709968 2.486817 0.000000 14 H 1.106898 2.678896 4.860953 0.000000 15 S 1.784496 4.402021 5.860923 2.441471 0.000000 16 O 2.660844 5.476315 7.122669 3.249542 1.444943 17 O 2.639485 4.760732 6.068757 2.817854 1.445154 18 H 1.107548 3.183383 5.192190 1.747537 2.438738 19 H 3.178967 5.182318 5.938482 4.246544 2.438738 16 17 18 19 16 O 0.000000 17 O 2.489293 0.000000 18 H 2.780016 3.559027 0.000000 19 H 2.780012 3.559028 3.344524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946804 0.7019747 0.6253507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4488093115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967473647033E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443496 -0.000011458 -0.001120936 2 6 -0.000290164 0.000034154 -0.000135982 3 6 -0.000154524 -0.000000873 0.000739156 4 6 -0.000154535 0.000000625 0.000739131 5 6 -0.000290188 -0.000034132 -0.000136138 6 6 -0.000443522 0.000011793 -0.001121027 7 1 -0.000023006 0.000043988 0.000155195 8 1 -0.000036718 0.000003972 -0.000163349 9 1 -0.000023819 0.000002915 -0.000012609 10 6 -0.000162075 -0.000111051 0.001214445 11 6 -0.000162092 0.000110653 0.001214552 12 1 -0.000023823 -0.000002913 -0.000012632 13 1 -0.000036719 -0.000003923 -0.000163367 14 1 -0.000023006 -0.000044047 0.000155191 15 16 0.000674347 -0.000000009 0.000184204 16 8 -0.000842350 0.000000304 -0.001753463 17 8 0.002489115 0.000000043 -0.000059588 18 1 -0.000026716 0.000077088 0.000138628 19 1 -0.000026710 -0.000077129 0.000138590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489115 RMS 0.000560650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006401484 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 12.94656 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093991 -0.697618 0.065299 2 6 0 -1.901089 -1.411710 -0.128677 3 6 0 -0.711778 -0.711457 -0.300340 4 6 0 -0.711855 0.711480 -0.300101 5 6 0 -1.901240 1.411547 -0.128196 6 6 0 -3.094065 0.697261 0.065537 7 1 0 0.736151 -2.235978 0.239150 8 1 0 -4.024242 -1.242127 0.223773 9 1 0 -1.907632 -2.499940 -0.125634 10 6 0 0.644998 -1.328273 -0.387958 11 6 0 0.644854 1.328472 -0.387519 12 1 0 -1.907900 2.499775 -0.124783 13 1 0 -4.024375 1.241617 0.224200 14 1 0 0.735912 2.235980 0.239888 15 16 0 1.710188 0.000069 0.145316 16 8 0 2.937821 0.000259 -0.616990 17 8 0 1.783518 -0.000165 1.588616 18 1 0 0.876925 1.681512 -1.411450 19 1 0 0.877110 -1.680952 -1.412005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410149 1.390785 0.000000 4 C 2.791710 2.439590 1.422938 0.000000 5 C 2.430775 2.823257 2.439590 1.390785 0.000000 6 C 1.394878 2.430775 2.791710 2.410149 1.403770 7 H 4.131194 2.787427 2.170648 3.327916 4.516107 8 H 1.089483 2.158879 3.395397 3.881100 3.416578 9 H 2.166165 1.088254 2.158532 3.431259 3.911493 10 C 3.818796 2.560615 1.492977 2.451400 3.749323 11 C 4.276569 3.749323 2.451400 1.492977 2.560615 12 H 3.415591 3.911493 3.431259 2.158532 1.088254 13 H 2.156732 3.416578 3.881100 3.395397 2.158879 14 H 4.827487 4.516111 3.327918 2.170649 2.787427 15 S 4.855234 3.887095 2.563357 2.563356 3.887093 16 O 6.110262 5.064302 3.731807 3.731807 5.064303 17 O 5.157231 4.303241 3.209454 3.209451 4.303233 18 H 4.858932 4.350964 3.079748 2.168013 3.072104 19 H 4.349599 3.072102 2.168014 3.079752 4.350970 6 7 8 9 10 6 C 0.000000 7 H 4.827483 0.000000 8 H 2.156732 4.863057 0.000000 9 H 3.415591 2.681852 2.486809 0.000000 10 C 4.276569 1.107024 4.709930 2.820910 0.000000 11 C 3.818796 3.620270 5.364897 4.608742 2.656745 12 H 2.166165 5.436066 4.313030 4.999715 4.608742 13 H 1.089483 5.895464 2.483744 4.313030 5.364896 14 H 4.131196 4.471959 5.895469 5.436071 3.620271 15 S 4.855233 2.440791 5.867955 4.405914 1.784237 16 O 6.110262 3.252858 7.121848 5.474563 2.659792 17 O 5.157227 2.813698 6.093878 4.776203 2.639497 18 H 4.349599 4.253355 5.936587 5.185713 3.187496 19 H 4.858936 1.747638 5.185710 3.174945 1.107669 11 12 13 14 15 11 C 0.000000 12 H 2.820910 0.000000 13 H 4.709930 2.486809 0.000000 14 H 1.107024 2.681848 4.863058 0.000000 15 S 1.784237 4.405910 5.867953 2.440790 0.000000 16 O 2.659793 5.474564 7.121849 3.252859 1.445058 17 O 2.639495 4.776191 6.093871 2.813697 1.445162 18 H 1.107669 3.174952 5.185711 1.747638 2.438257 19 H 3.187498 5.185720 5.936591 4.253357 2.438257 16 17 18 19 16 O 0.000000 17 O 2.489400 0.000000 18 H 2.775800 3.556732 0.000000 19 H 2.775797 3.556733 3.362463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966727 0.7005855 0.6240022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3702926439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970317983844E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412242 -0.000011386 -0.001079246 2 6 -0.000273138 0.000033383 -0.000133614 3 6 -0.000148650 -0.000001336 0.000708901 4 6 -0.000148659 0.000001097 0.000708880 5 6 -0.000273158 -0.000033362 -0.000133753 6 6 -0.000412264 0.000011709 -0.001079326 7 1 -0.000022384 0.000044279 0.000150125 8 1 -0.000033216 0.000003938 -0.000157016 9 1 -0.000022388 0.000002854 -0.000012368 10 6 -0.000155452 -0.000106662 0.001178205 11 6 -0.000155467 0.000106273 0.001178303 12 1 -0.000022391 -0.000002851 -0.000012387 13 1 -0.000033216 -0.000003890 -0.000157032 14 1 -0.000022383 -0.000044336 0.000150120 15 16 0.000634953 -0.000000007 0.000178964 16 8 -0.000843494 0.000000284 -0.001679811 17 8 0.002394521 0.000000054 -0.000081154 18 1 -0.000025489 0.000074439 0.000136122 19 1 -0.000025483 -0.000074480 0.000136086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394521 RMS 0.000539899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006709735 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 13.19093 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097920 -0.697632 0.055139 2 6 0 -1.903583 -1.411582 -0.129962 3 6 0 -0.713010 -0.711373 -0.293682 4 6 0 -0.713087 0.711394 -0.293443 5 6 0 -1.903735 1.411419 -0.129483 6 6 0 -3.097994 0.697278 0.055377 7 1 0 0.733700 -2.232472 0.257059 8 1 0 -4.029356 -1.242158 0.206412 9 1 0 -1.910095 -2.499821 -0.127042 10 6 0 0.643452 -1.329223 -0.376799 11 6 0 0.643308 1.329417 -0.376358 12 1 0 -1.910363 2.499656 -0.126194 13 1 0 -4.029489 1.241653 0.206837 14 1 0 0.733460 2.232468 0.257797 15 16 0 1.712275 0.000069 0.145893 16 8 0 2.932088 0.000262 -0.629071 17 8 0 1.800467 -0.000164 1.588372 18 1 0 0.874400 1.690547 -1.397816 19 1 0 0.874585 -1.689991 -1.398375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403719 0.000000 3 C 2.410323 1.390885 0.000000 4 C 2.791825 2.439474 1.422767 0.000000 5 C 2.430691 2.823001 2.439474 1.390885 0.000000 6 C 1.394909 2.430691 2.791825 2.410323 1.403719 7 H 4.132532 2.789070 2.170260 3.326048 4.514800 8 H 1.089480 2.158880 3.395582 3.881219 3.416514 9 H 2.166103 1.088262 2.158547 3.431096 3.911246 10 C 3.818814 2.560293 1.492862 2.451788 3.749726 11 C 4.276904 3.749726 2.451788 1.492862 2.560293 12 H 3.415527 3.911246 3.431096 2.158547 1.088262 13 H 2.156771 3.416514 3.881219 3.395582 2.158880 14 H 4.827632 4.514804 3.326050 2.170260 2.789069 15 S 4.861378 3.891437 2.565421 2.565420 3.891435 16 O 6.108698 5.062226 3.729029 3.729029 5.062227 17 O 5.179909 4.320273 3.219552 3.219549 4.320266 18 H 4.857345 4.352913 3.083538 2.167602 3.066695 19 H 4.344914 3.066693 2.167602 3.083541 4.352918 6 7 8 9 10 6 C 0.000000 7 H 4.827628 0.000000 8 H 2.156771 4.865182 0.000000 9 H 3.415527 2.684895 2.486800 0.000000 10 C 4.276903 1.107150 4.709868 2.820156 0.000000 11 C 3.818814 3.618901 5.365298 4.609240 2.658640 12 H 2.166103 5.434243 4.312996 4.999477 4.609239 13 H 1.089480 5.895765 2.483812 4.312996 5.365297 14 H 4.132533 4.464940 5.895769 5.434247 3.618902 15 S 4.861377 2.440124 5.874787 4.409705 1.783985 16 O 6.108699 3.256262 7.120629 5.472585 2.658764 17 O 5.179906 2.809553 6.118758 4.791576 2.639503 18 H 4.344913 4.260104 5.934740 5.189167 3.196064 19 H 4.857348 1.747740 5.179241 3.166473 1.107788 11 12 13 14 15 11 C 0.000000 12 H 2.820156 0.000000 13 H 4.709868 2.486800 0.000000 14 H 1.107150 2.684891 4.865182 0.000000 15 S 1.783985 4.409702 5.874785 2.440124 0.000000 16 O 2.658765 5.472586 7.120629 3.256262 1.445169 17 O 2.639501 4.791565 6.118753 2.809551 1.445173 18 H 1.107788 3.166479 5.179242 1.747740 2.437783 19 H 3.196065 5.189174 5.934744 4.260106 2.437783 16 17 18 19 16 O 0.000000 17 O 2.489502 0.000000 18 H 2.771663 3.554353 0.000000 19 H 2.771660 3.554353 3.380538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985850 0.6992355 0.6226922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2938777330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973058142520E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382420 -0.000011281 -0.001038335 2 6 -0.000256675 0.000032620 -0.000131076 3 6 -0.000142834 -0.000001820 0.000679431 4 6 -0.000142843 0.000001589 0.000679413 5 6 -0.000256690 -0.000032598 -0.000131195 6 6 -0.000382439 0.000011592 -0.001038402 7 1 -0.000021755 0.000044527 0.000145028 8 1 -0.000029894 0.000003902 -0.000150818 9 1 -0.000021006 0.000002794 -0.000012107 10 6 -0.000148931 -0.000102282 0.001142065 11 6 -0.000148946 0.000101902 0.001142154 12 1 -0.000021009 -0.000002792 -0.000012125 13 1 -0.000029894 -0.000003856 -0.000150832 14 1 -0.000021753 -0.000044582 0.000145021 15 16 0.000597236 -0.000000006 0.000173609 16 8 -0.000842897 0.000000265 -0.001607573 17 8 0.002301378 0.000000065 -0.000101379 18 1 -0.000024317 0.000071759 0.000133578 19 1 -0.000024311 -0.000071800 0.000133545 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301378 RMS 0.000519555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007038771 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 13.43530 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.101711 -0.697646 0.044989 2 6 0 -1.906014 -1.411456 -0.131270 3 6 0 -0.714234 -0.711290 -0.287055 4 6 0 -0.714311 0.711308 -0.286816 5 6 0 -1.906166 1.411293 -0.130792 6 6 0 -3.101786 0.697295 0.045226 7 1 0 0.731231 -2.228844 0.275098 8 1 0 -4.034272 -1.242189 0.189093 9 1 0 -1.912492 -2.499703 -0.128474 10 6 0 0.641910 -1.330164 -0.365567 11 6 0 0.641767 1.330355 -0.365126 12 1 0 -1.912761 2.499539 -0.127627 13 1 0 -4.034405 1.241689 0.189517 14 1 0 0.730992 2.228833 0.275836 15 16 0 1.714303 0.000068 0.146473 16 8 0 2.926147 0.000263 -0.641091 17 8 0 1.817385 -0.000164 1.587979 18 1 0 0.871922 1.699645 -1.384001 19 1 0 0.872108 -1.699093 -1.384564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403667 0.000000 3 C 2.410494 1.390985 0.000000 4 C 2.791939 2.439360 1.422599 0.000000 5 C 2.430607 2.822748 2.439360 1.390985 0.000000 6 C 1.394941 2.430607 2.791939 2.410494 1.403667 7 H 4.133880 2.790757 2.169875 3.324129 4.513447 8 H 1.089478 2.158880 3.395765 3.881337 3.416449 9 H 2.166042 1.088271 2.158562 3.430934 3.911002 10 C 3.818813 2.559965 1.492748 2.452172 3.750120 11 C 4.277219 3.750120 2.452172 1.492748 2.559966 12 H 3.415463 3.911002 3.430934 2.158562 1.088271 13 H 2.156809 3.416449 3.881337 3.395765 2.158880 14 H 4.827751 4.513451 3.324131 2.169875 2.790756 15 S 4.867349 3.895669 2.567444 2.567443 3.895667 16 O 6.106788 5.059907 3.726128 3.726128 5.059907 17 O 5.202384 4.337195 3.229636 3.229633 4.337190 18 H 4.855798 4.354907 3.087360 2.167201 3.061283 19 H 4.340248 3.061281 2.167201 3.087363 4.354911 6 7 8 9 10 6 C 0.000000 7 H 4.827748 0.000000 8 H 2.156809 4.867330 0.000000 9 H 3.415463 2.688031 2.486793 0.000000 10 C 4.277219 1.107274 4.709784 2.819399 0.000000 11 C 3.818813 3.617428 5.365675 4.609728 2.660519 12 H 2.166042 5.432356 4.312962 4.999242 4.609727 13 H 1.089478 5.896033 2.483877 4.312962 5.365675 14 H 4.133881 4.457677 5.896037 5.432359 3.617429 15 S 4.867348 2.439472 5.881422 4.413400 1.783740 16 O 6.106788 3.259751 7.119012 5.470379 2.657760 17 O 5.202382 2.805423 6.143402 4.806859 2.639504 18 H 4.340247 4.266782 5.932938 5.192672 3.204662 19 H 4.855801 1.747844 5.172786 3.157964 1.107905 11 12 13 14 15 11 C 0.000000 12 H 2.819399 0.000000 13 H 4.709784 2.486793 0.000000 14 H 1.107274 2.688028 4.867331 0.000000 15 S 1.783740 4.413397 5.881421 2.439472 0.000000 16 O 2.657761 5.470380 7.119012 3.259752 1.445277 17 O 2.639503 4.806850 6.143398 2.805422 1.445187 18 H 1.107905 3.157969 5.172787 1.747844 2.437318 19 H 3.204663 5.192677 5.932941 4.266784 2.437318 16 17 18 19 16 O 0.000000 17 O 2.489600 0.000000 18 H 2.767608 3.551889 0.000000 19 H 2.767606 3.551890 3.398739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004189 0.6979247 0.6214204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2195668983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975696055610E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353967 -0.000011193 -0.000998197 2 6 -0.000240824 0.000031874 -0.000128375 3 6 -0.000137065 -0.000002286 0.000650732 4 6 -0.000137073 0.000002065 0.000650718 5 6 -0.000240836 -0.000031853 -0.000128479 6 6 -0.000353983 0.000011493 -0.000998257 7 1 -0.000021121 0.000044732 0.000139911 8 1 -0.000026736 0.000003869 -0.000144757 9 1 -0.000019678 0.000002734 -0.000011833 10 6 -0.000142512 -0.000097913 0.001106045 11 6 -0.000142526 0.000097545 0.001106124 12 1 -0.000019680 -0.000002732 -0.000011848 13 1 -0.000026736 -0.000003824 -0.000144770 14 1 -0.000021118 -0.000044785 0.000139904 15 16 0.000561085 -0.000000006 0.000168186 16 8 -0.000840584 0.000000248 -0.001536793 17 8 0.002209734 0.000000074 -0.000120277 18 1 -0.000023194 0.000069051 0.000130999 19 1 -0.000023188 -0.000069092 0.000130967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209734 RMS 0.000499615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007390801 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 13.67967 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105364 -0.697661 0.034849 2 6 0 -1.908381 -1.411331 -0.132600 3 6 0 -0.715450 -0.711208 -0.280458 4 6 0 -0.715526 0.711224 -0.280219 5 6 0 -1.908533 1.411169 -0.132123 6 6 0 -3.105439 0.697313 0.035086 7 1 0 0.728747 -2.225091 0.293263 8 1 0 -4.038989 -1.242218 0.171816 9 1 0 -1.914824 -2.499588 -0.129927 10 6 0 0.640373 -1.331096 -0.354265 11 6 0 0.640229 1.331283 -0.353823 12 1 0 -1.915093 2.499424 -0.129082 13 1 0 -4.039122 1.241723 0.172238 14 1 0 0.728508 2.225073 0.294000 15 16 0 1.716271 0.000068 0.147056 16 8 0 2.919998 0.000265 -0.653049 17 8 0 1.834269 -0.000163 1.587434 18 1 0 0.869490 1.708803 -1.370005 19 1 0 0.869676 -1.708256 -1.370572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403614 0.000000 3 C 2.410662 1.391086 0.000000 4 C 2.792051 2.439249 1.422432 0.000000 5 C 2.430524 2.822500 2.439249 1.391086 0.000000 6 C 1.394974 2.430524 2.792051 2.410662 1.403614 7 H 4.135242 2.792491 2.169493 3.322160 4.512048 8 H 1.089476 2.158879 3.395944 3.881453 3.416384 9 H 2.165982 1.088279 2.158578 3.430775 3.910762 10 C 3.818795 2.559633 1.492637 2.452553 3.750505 11 C 4.277517 3.750505 2.452553 1.492637 2.559633 12 H 3.415402 3.910762 3.430775 2.158578 1.088279 13 H 2.156847 3.416384 3.881452 3.395944 2.158879 14 H 4.827847 4.512051 3.322162 2.169493 2.792490 15 S 4.873149 3.899790 2.569426 2.569425 3.899789 16 O 6.104531 5.057343 3.723104 3.723104 5.057344 17 O 5.224653 4.354003 3.239703 3.239701 4.353998 18 H 4.854292 4.356946 3.091214 2.166812 3.055871 19 H 4.335603 3.055870 2.166812 3.091216 4.356950 6 7 8 9 10 6 C 0.000000 7 H 4.827844 0.000000 8 H 2.156847 4.869506 0.000000 9 H 3.415402 2.691264 2.486786 0.000000 10 C 4.277516 1.107397 4.709680 2.818640 0.000000 11 C 3.818795 3.615847 5.366031 4.610206 2.662379 12 H 2.165982 5.430405 4.312929 4.999012 4.610206 13 H 1.089476 5.896272 2.483941 4.312929 5.366030 14 H 4.135243 4.450164 5.896275 5.430408 3.615848 15 S 4.873149 2.438835 5.887861 4.416996 1.783502 16 O 6.104531 3.263326 7.116999 5.467946 2.656781 17 O 5.224651 2.801314 6.167807 4.822049 2.639501 18 H 4.335603 4.273382 5.931180 5.196225 3.213287 19 H 4.854295 1.747948 5.166347 3.149420 1.108020 11 12 13 14 15 11 C 0.000000 12 H 2.818640 0.000000 13 H 4.709681 2.486786 0.000000 14 H 1.107397 2.691262 4.869507 0.000000 15 S 1.783502 4.416994 5.887860 2.438835 0.000000 16 O 2.656782 5.467947 7.116999 3.263327 1.445381 17 O 2.639500 4.822041 6.167803 2.801313 1.445204 18 H 1.108020 3.149424 5.166348 1.747948 2.436860 19 H 3.213288 5.196230 5.931184 4.273383 2.436860 16 17 18 19 16 O 0.000000 17 O 2.489693 0.000000 18 H 2.763641 3.549340 0.000000 19 H 2.763640 3.549341 3.417059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021763 0.6966529 0.6201868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1473630437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978233645308E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326859 -0.000011103 -0.000958835 2 6 -0.000225556 0.000031142 -0.000125530 3 6 -0.000131366 -0.000002751 0.000622793 4 6 -0.000131371 0.000002538 0.000622777 5 6 -0.000225565 -0.000031120 -0.000125622 6 6 -0.000326872 0.000011391 -0.000958884 7 1 -0.000020481 0.000044891 0.000134779 8 1 -0.000023741 0.000003836 -0.000138830 9 1 -0.000018400 0.000002676 -0.000011546 10 6 -0.000136204 -0.000093571 0.001070171 11 6 -0.000136217 0.000093212 0.001070243 12 1 -0.000018401 -0.000002674 -0.000011559 13 1 -0.000023741 -0.000003793 -0.000138841 14 1 -0.000020479 -0.000044942 0.000134770 15 16 0.000526502 -0.000000005 0.000162707 16 8 -0.000836638 0.000000231 -0.001467482 17 8 0.002119624 0.000000083 -0.000137850 18 1 -0.000022120 0.000066320 0.000128384 19 1 -0.000022115 -0.000066360 0.000128354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119624 RMS 0.000480077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007767193 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 13.92404 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108880 -0.697676 0.024720 2 6 0 -1.910683 -1.411210 -0.133952 3 6 0 -0.716655 -0.711127 -0.273892 4 6 0 -0.716732 0.711140 -0.273653 5 6 0 -1.910835 1.411047 -0.133475 6 6 0 -3.108955 0.697331 0.024957 7 1 0 0.726247 -2.221211 0.311548 8 1 0 -4.043510 -1.242246 0.154580 9 1 0 -1.917089 -2.499474 -0.131401 10 6 0 0.638841 -1.332018 -0.342893 11 6 0 0.638697 1.332201 -0.342451 12 1 0 -1.917358 2.499310 -0.130557 13 1 0 -4.043643 1.241757 0.155001 14 1 0 0.726008 2.221186 0.312285 15 16 0 1.718181 0.000068 0.147641 16 8 0 2.913642 0.000267 -0.664942 17 8 0 1.851117 -0.000163 1.586737 18 1 0 0.867103 1.718017 -1.355829 19 1 0 0.867290 -1.717474 -1.356399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403561 0.000000 3 C 2.410827 1.391187 0.000000 4 C 2.792161 2.439140 1.422267 0.000000 5 C 2.430443 2.822257 2.439140 1.391187 0.000000 6 C 1.395007 2.430443 2.792161 2.410827 1.403561 7 H 4.136620 2.794274 2.169115 3.320140 4.510603 8 H 1.089474 2.158877 3.396121 3.881565 3.416320 9 H 2.165922 1.088287 2.158595 3.430618 3.910527 10 C 3.818761 2.559296 1.492527 2.452930 3.750881 11 C 4.277797 3.750881 2.452930 1.492527 2.559296 12 H 3.415342 3.910527 3.430618 2.158595 1.088287 13 H 2.156885 3.416320 3.881565 3.396121 2.158877 14 H 4.827920 4.510606 3.320142 2.169115 2.794274 15 S 4.878778 3.903800 2.571365 2.571364 3.903798 16 O 6.101928 5.054535 3.719954 3.719955 5.054535 17 O 5.246712 4.370693 3.249748 3.249746 4.370689 18 H 4.852827 4.359029 3.095096 2.166435 3.050462 19 H 4.330982 3.050460 2.166435 3.095098 4.359032 6 7 8 9 10 6 C 0.000000 7 H 4.827918 0.000000 8 H 2.156885 4.871713 0.000000 9 H 3.415342 2.694598 2.486780 0.000000 10 C 4.277797 1.107518 4.709559 2.817882 0.000000 11 C 3.818762 3.614155 5.366365 4.610674 2.664219 12 H 2.165922 5.428390 4.312896 4.998785 4.610674 13 H 1.089474 5.896482 2.484003 4.312896 5.366365 14 H 4.136621 4.442397 5.896485 5.428393 3.614155 15 S 4.878777 2.438212 5.894105 4.420494 1.783270 16 O 6.101928 3.266985 7.114591 5.465284 2.655827 17 O 5.246710 2.797230 6.191968 4.837141 2.639493 18 H 4.330982 4.279895 5.929469 5.199825 3.221933 19 H 4.852829 1.748054 5.159928 3.140846 1.108133 11 12 13 14 15 11 C 0.000000 12 H 2.817882 0.000000 13 H 4.709559 2.486780 0.000000 14 H 1.107518 2.694596 4.871713 0.000000 15 S 1.783270 4.420492 5.894104 2.438212 0.000000 16 O 2.655828 5.465285 7.114592 3.266986 1.445481 17 O 2.639492 4.837134 6.191965 2.797229 1.445223 18 H 1.108133 3.140849 5.159928 1.748054 2.436412 19 H 3.221934 5.199829 5.929472 4.279896 2.436411 16 17 18 19 16 O 0.000000 17 O 2.489782 0.000000 18 H 2.759766 3.546705 0.000000 19 H 2.759765 3.546706 3.435490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038589 0.6954199 0.6189910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0772684235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980672820830E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301065 -0.000011001 -0.000920243 2 6 -0.000210861 0.000030424 -0.000122557 3 6 -0.000125744 -0.000003220 0.000595592 4 6 -0.000125748 0.000003015 0.000595580 5 6 -0.000210867 -0.000030403 -0.000122636 6 6 -0.000301076 0.000011278 -0.000920284 7 1 -0.000019840 0.000045004 0.000129638 8 1 -0.000020906 0.000003804 -0.000133035 9 1 -0.000017172 0.000002618 -0.000011247 10 6 -0.000130008 -0.000089260 0.001034465 11 6 -0.000130020 0.000088912 0.001034529 12 1 -0.000017174 -0.000002616 -0.000011258 13 1 -0.000020905 -0.000003762 -0.000133044 14 1 -0.000019837 -0.000045052 0.000129628 15 16 0.000493448 -0.000000005 0.000157190 16 8 -0.000831119 0.000000216 -0.001399652 17 8 0.002031079 0.000000088 -0.000154110 18 1 -0.000021096 0.000063568 0.000125735 19 1 -0.000021090 -0.000063609 0.000125707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031079 RMS 0.000460939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008169951 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 14.16841 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112258 -0.697692 0.014603 2 6 0 -1.912918 -1.411090 -0.135324 3 6 0 -0.717851 -0.711047 -0.267355 4 6 0 -0.717927 0.711058 -0.267117 5 6 0 -1.913070 1.410928 -0.134849 6 6 0 -3.112333 0.697350 0.014839 7 1 0 0.723733 -2.217202 0.329949 8 1 0 -4.047835 -1.242273 0.137386 9 1 0 -1.919286 -2.499363 -0.132896 10 6 0 0.637314 -1.332928 -0.331454 11 6 0 0.637170 1.333107 -0.331011 12 1 0 -1.919555 2.499200 -0.132053 13 1 0 -4.047968 1.241789 0.137807 14 1 0 0.723494 2.217171 0.330686 15 16 0 1.720032 0.000068 0.148227 16 8 0 2.907079 0.000269 -0.676766 17 8 0 1.867924 -0.000162 1.585886 18 1 0 0.864761 1.727281 -1.341473 19 1 0 0.864949 -1.726743 -1.342046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403507 0.000000 3 C 2.410989 1.391287 0.000000 4 C 2.792268 2.439033 1.422105 0.000000 5 C 2.430363 2.822018 2.439033 1.391287 0.000000 6 C 1.395041 2.430363 2.792268 2.410989 1.403507 7 H 4.138017 2.796109 2.168741 3.318068 4.509112 8 H 1.089471 2.158874 3.396294 3.881676 3.416256 9 H 2.165862 1.088294 2.158611 3.430464 3.910297 10 C 3.818713 2.558957 1.492419 2.453303 3.751248 11 C 4.278061 3.751248 2.453303 1.492419 2.558957 12 H 3.415284 3.910297 3.430464 2.158611 1.088294 13 H 2.156923 3.416256 3.881676 3.396294 2.158874 14 H 4.827973 4.509114 3.318070 2.168742 2.796108 15 S 4.884235 3.907697 2.573259 2.573259 3.907696 16 O 6.098980 5.051481 3.716679 3.716679 5.051482 17 O 5.268557 4.387260 3.259768 3.259767 4.387256 18 H 4.851404 4.361155 3.099005 2.166069 3.045057 19 H 4.326387 3.045056 2.166069 3.099007 4.361158 6 7 8 9 10 6 C 0.000000 7 H 4.827972 0.000000 8 H 2.156923 4.873953 0.000000 9 H 3.415284 2.698034 2.486775 0.000000 10 C 4.278060 1.107638 4.709421 2.817126 0.000000 11 C 3.818713 3.612348 5.366679 4.611132 2.666035 12 H 2.165862 5.426312 4.312863 4.998563 4.611132 13 H 1.089471 5.896666 2.484062 4.312863 5.366679 14 H 4.138017 4.434373 5.896668 5.426314 3.612348 15 S 4.884234 2.437606 5.900154 4.423892 1.783046 16 O 6.098980 3.270727 7.111791 5.462394 2.654899 17 O 5.268555 2.793173 6.215882 4.852131 2.639481 18 H 4.326387 4.286314 5.927805 5.203470 3.230596 19 H 4.851406 1.748160 5.153531 3.132244 1.108244 11 12 13 14 15 11 C 0.000000 12 H 2.817126 0.000000 13 H 4.709421 2.486775 0.000000 14 H 1.107638 2.698032 4.873954 0.000000 15 S 1.783046 4.423890 5.900153 2.437606 0.000000 16 O 2.654900 5.462395 7.111792 3.270727 1.445578 17 O 2.639480 4.852125 6.215879 2.793173 1.445246 18 H 1.108244 3.132247 5.153531 1.748160 2.435971 19 H 3.230597 5.203473 5.927808 4.286315 2.435971 16 17 18 19 16 O 0.000000 17 O 2.489867 0.000000 18 H 2.755987 3.543984 0.000000 19 H 2.755986 3.543985 3.454024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054683 0.6942257 0.6178330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0092849565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983015475449E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276546 -0.000010896 -0.000882418 2 6 -0.000196741 0.000029721 -0.000119465 3 6 -0.000120206 -0.000003683 0.000569124 4 6 -0.000120210 0.000003487 0.000569115 5 6 -0.000196746 -0.000029700 -0.000119533 6 6 -0.000276555 0.000011163 -0.000882453 7 1 -0.000019195 0.000045068 0.000124491 8 1 -0.000018224 0.000003772 -0.000127370 9 1 -0.000015995 0.000002562 -0.000010938 10 6 -0.000123928 -0.000084991 0.000998945 11 6 -0.000123939 0.000084654 0.000999002 12 1 -0.000015996 -0.000002560 -0.000010948 13 1 -0.000018223 -0.000003732 -0.000127378 14 1 -0.000019192 -0.000045115 0.000124479 15 16 0.000461885 -0.000000005 0.000151649 16 8 -0.000824084 0.000000202 -0.001333314 17 8 0.001944125 0.000000094 -0.000169071 18 1 -0.000020117 0.000060801 0.000123055 19 1 -0.000020111 -0.000060841 0.000123028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944125 RMS 0.000442196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008598331 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 14.41278 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.115500 -0.697707 0.004497 2 6 0 -1.915087 -1.410973 -0.136717 3 6 0 -0.719035 -0.710968 -0.260848 4 6 0 -0.719112 0.710977 -0.260610 5 6 0 -1.915240 1.410811 -0.136242 6 6 0 -3.115575 0.697369 0.004733 7 1 0 0.721205 -2.213063 0.348462 8 1 0 -4.051965 -1.242300 0.120235 9 1 0 -1.921415 -2.499254 -0.134409 10 6 0 0.635792 -1.333825 -0.319948 11 6 0 0.635648 1.334001 -0.319505 12 1 0 -1.921684 2.499091 -0.133568 13 1 0 -4.052099 1.241821 0.120654 14 1 0 0.720967 2.213025 0.349197 15 16 0 1.721823 0.000068 0.148815 16 8 0 2.900310 0.000271 -0.688521 17 8 0 1.884687 -0.000161 1.584880 18 1 0 0.862464 1.736593 -1.326936 19 1 0 0.862653 -1.736059 -1.327514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411147 1.391387 0.000000 4 C 2.792373 2.438930 1.421944 0.000000 5 C 2.430284 2.821784 2.438930 1.391387 0.000000 6 C 1.395076 2.430284 2.792373 2.411147 1.403453 7 H 4.139434 2.797996 2.168372 3.315944 4.507576 8 H 1.089469 2.158871 3.396463 3.881784 3.416193 9 H 2.165804 1.088302 2.158628 3.430312 3.910071 10 C 3.818652 2.558615 1.492314 2.453671 3.751605 11 C 4.278309 3.751605 2.453671 1.492314 2.558615 12 H 3.415227 3.910071 3.430312 2.158628 1.088302 13 H 2.156961 3.416193 3.881784 3.396463 2.158871 14 H 4.828007 4.507577 3.315945 2.168373 2.797996 15 S 4.889521 3.911481 2.575109 2.575108 3.911480 16 O 6.095688 5.048182 3.713276 3.713276 5.048183 17 O 5.290184 4.403700 3.269760 3.269758 4.403697 18 H 4.850024 4.363323 3.102940 2.165715 3.039658 19 H 4.321820 3.039657 2.165715 3.102941 4.363325 6 7 8 9 10 6 C 0.000000 7 H 4.828006 0.000000 8 H 2.156961 4.876230 0.000000 9 H 3.415227 2.701575 2.486770 0.000000 10 C 4.278308 1.107757 4.709268 2.816373 0.000000 11 C 3.818652 3.610423 5.366974 4.611580 2.667826 12 H 2.165804 5.424169 4.312831 4.998345 4.611580 13 H 1.089469 5.896825 2.484121 4.312831 5.366974 14 H 4.139435 4.426088 5.896827 5.424171 3.610424 15 S 4.889520 2.437015 5.906008 4.427190 1.782828 16 O 6.095688 3.274550 7.108600 5.459276 2.653997 17 O 5.290183 2.789149 6.239546 4.867015 2.639464 18 H 4.321819 4.292632 5.926189 5.207159 3.239271 19 H 4.850025 1.748266 5.147159 3.123619 1.108352 11 12 13 14 15 11 C 0.000000 12 H 2.816373 0.000000 13 H 4.709269 2.486770 0.000000 14 H 1.107757 2.701574 4.876231 0.000000 15 S 1.782828 4.427189 5.906007 2.437015 0.000000 16 O 2.653997 5.459277 7.108600 3.274550 1.445670 17 O 2.639463 4.867010 6.239544 2.789149 1.445271 18 H 1.108352 3.123622 5.147159 1.748266 2.435540 19 H 3.239271 5.207162 5.926191 4.292633 2.435540 16 17 18 19 16 O 0.000000 17 O 2.489948 0.000000 18 H 2.752309 3.541176 0.000000 19 H 2.752308 3.541176 3.472652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5070063 0.6930702 0.6167125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9434167993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985263484047E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253268 -0.000010782 -0.000845363 2 6 -0.000183186 0.000029034 -0.000116269 3 6 -0.000114761 -0.000004134 0.000543380 4 6 -0.000114764 0.000003946 0.000543373 5 6 -0.000183189 -0.000029013 -0.000116328 6 6 -0.000253277 0.000011039 -0.000845393 7 1 -0.000018547 0.000045083 0.000119356 8 1 -0.000015692 0.000003740 -0.000121833 9 1 -0.000014870 0.000002505 -0.000010619 10 6 -0.000117988 -0.000080817 0.000963628 11 6 -0.000117998 0.000080490 0.000963680 12 1 -0.000014871 -0.000002503 -0.000010628 13 1 -0.000015691 -0.000003702 -0.000121840 14 1 -0.000018543 -0.000045127 0.000119344 15 16 0.000431781 -0.000000004 0.000146083 16 8 -0.000815574 0.000000188 -0.001268494 17 8 0.001858799 0.000000098 -0.000182683 18 1 -0.000019183 0.000058011 0.000120315 19 1 -0.000019177 -0.000058050 0.000120291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858799 RMS 0.000423846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009051659 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 14.65715 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118605 -0.697723 -0.005596 2 6 0 -1.917189 -1.410858 -0.138129 3 6 0 -0.720207 -0.710890 -0.254370 4 6 0 -0.720284 0.710897 -0.254132 5 6 0 -1.917341 1.410697 -0.137655 6 6 0 -3.118680 0.697387 -0.005361 7 1 0 0.718665 -2.208791 0.367079 8 1 0 -4.055903 -1.242325 0.103125 9 1 0 -1.923475 -2.499148 -0.135941 10 6 0 0.634277 -1.334709 -0.308378 11 6 0 0.634132 1.334880 -0.307934 12 1 0 -1.923745 2.498985 -0.135101 13 1 0 -4.056037 1.241852 0.103544 14 1 0 0.718427 2.208747 0.367814 15 16 0 1.723556 0.000068 0.149403 16 8 0 2.893335 0.000273 -0.700204 17 8 0 1.901404 -0.000160 1.583718 18 1 0 0.860210 1.745947 -1.312221 19 1 0 0.860399 -1.745417 -1.312802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403398 0.000000 3 C 2.411301 1.391486 0.000000 4 C 2.792476 2.438828 1.421787 0.000000 5 C 2.430207 2.821555 2.438828 1.391486 0.000000 6 C 1.395111 2.430207 2.792476 2.411301 1.403398 7 H 4.140876 2.799939 2.168008 3.313767 4.505994 8 H 1.089467 2.158866 3.396630 3.881889 3.416130 9 H 2.165746 1.088310 2.158644 3.430164 3.909850 10 C 3.818579 2.558273 1.492211 2.454033 3.751954 11 C 4.278542 3.751954 2.454033 1.492211 2.558273 12 H 3.415172 3.909850 3.430164 2.158644 1.088310 13 H 2.156998 3.416130 3.881889 3.396630 2.158866 14 H 4.828024 4.505995 3.313768 2.168008 2.799939 15 S 4.894635 3.915152 2.576911 2.576911 3.915151 16 O 6.092052 5.044637 3.709745 3.709745 5.044638 17 O 5.311591 4.420009 3.279718 3.279717 4.420007 18 H 4.848686 4.365530 3.106897 2.165373 3.034269 19 H 4.317282 3.034268 2.165373 3.106899 4.365532 6 7 8 9 10 6 C 0.000000 7 H 4.828022 0.000000 8 H 2.156998 4.878548 0.000000 9 H 3.415172 2.705225 2.486766 0.000000 10 C 4.278542 1.107873 4.709103 2.815625 0.000000 11 C 3.818579 3.608378 5.367251 4.612018 2.669589 12 H 2.165746 5.421961 4.312800 4.998132 4.612018 13 H 1.089467 5.896962 2.484177 4.312800 5.367251 14 H 4.140876 4.417538 5.896964 5.421963 3.608379 15 S 4.894635 2.436441 5.911668 4.430388 1.782617 16 O 6.092053 3.278452 7.105019 5.455929 2.653121 17 O 5.311590 2.785162 6.262957 4.881789 2.639443 18 H 4.317282 4.298841 5.924621 5.210889 3.247951 19 H 4.848687 1.748372 5.140815 3.114975 1.108458 11 12 13 14 15 11 C 0.000000 12 H 2.815625 0.000000 13 H 4.709103 2.486766 0.000000 14 H 1.107873 2.705223 4.878548 0.000000 15 S 1.782617 4.430387 5.911668 2.436441 0.000000 16 O 2.653121 5.455929 7.105020 3.278452 1.445758 17 O 2.639442 4.881785 6.262955 2.785162 1.445298 18 H 1.108458 3.114977 5.140815 1.748372 2.435118 19 H 3.247951 5.210891 5.924623 4.298841 2.435118 16 17 18 19 16 O 0.000000 17 O 2.490025 0.000000 18 H 2.748735 3.538281 0.000000 19 H 2.748734 3.538282 3.491364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084745 0.6919531 0.6156295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8796603396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987418699078E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231201 -0.000010667 -0.000809062 2 6 -0.000170195 0.000028365 -0.000112971 3 6 -0.000109421 -0.000004601 0.000518335 4 6 -0.000109425 0.000004421 0.000518329 5 6 -0.000170196 -0.000028344 -0.000113022 6 6 -0.000231207 0.000010913 -0.000809086 7 1 -0.000017900 0.000045046 0.000114213 8 1 -0.000013303 0.000003710 -0.000116426 9 1 -0.000013792 0.000002453 -0.000010294 10 6 -0.000112137 -0.000076651 0.000928534 11 6 -0.000112147 0.000076335 0.000928580 12 1 -0.000013792 -0.000002451 -0.000010301 13 1 -0.000013302 -0.000003673 -0.000116432 14 1 -0.000017896 -0.000045088 0.000114201 15 16 0.000403089 -0.000000005 0.000140543 16 8 -0.000805682 0.000000174 -0.001205163 17 8 0.001775084 0.000000101 -0.000195094 18 1 -0.000018292 0.000055223 0.000117570 19 1 -0.000018287 -0.000055263 0.000117547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775084 RMS 0.000405880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009546096 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 14.90152 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121573 -0.697739 -0.015677 2 6 0 -1.919223 -1.410747 -0.139560 3 6 0 -0.721366 -0.710814 -0.247920 4 6 0 -0.721443 0.710818 -0.247682 5 6 0 -1.919375 1.410585 -0.139086 6 6 0 -3.121648 0.697406 -0.015442 7 1 0 0.716114 -2.204385 0.385798 8 1 0 -4.059648 -1.242350 0.086058 9 1 0 -1.925466 -2.499043 -0.137490 10 6 0 0.632767 -1.335578 -0.296745 11 6 0 0.632623 1.335745 -0.296300 12 1 0 -1.925736 2.498881 -0.136651 13 1 0 -4.059782 1.241881 0.086476 14 1 0 0.715876 2.204335 0.386532 15 16 0 1.725229 0.000068 0.149993 16 8 0 2.886157 0.000274 -0.711812 17 8 0 1.918071 -0.000159 1.582398 18 1 0 0.857999 1.755338 -1.297327 19 1 0 0.858189 -1.754813 -1.297912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403343 0.000000 3 C 2.411452 1.391585 0.000000 4 C 2.792576 2.438730 1.421632 0.000000 5 C 2.430132 2.821332 2.438730 1.391585 0.000000 6 C 1.395145 2.430132 2.792576 2.411452 1.403343 7 H 4.142343 2.801939 2.167650 3.311538 4.504367 8 H 1.089466 2.158861 3.396792 3.881992 3.416068 9 H 2.165689 1.088317 2.158661 3.430018 3.909634 10 C 3.818496 2.557931 1.492110 2.454390 3.752292 11 C 4.278761 3.752293 2.454390 1.492110 2.557931 12 H 3.415119 3.909634 3.430018 2.158661 1.088317 13 H 2.157035 3.416068 3.881992 3.396792 2.158861 14 H 4.828024 4.504368 3.311538 2.167650 2.801939 15 S 4.899578 3.918707 2.578666 2.578665 3.918707 16 O 6.088074 5.040846 3.706085 3.706085 5.040846 17 O 5.332774 4.436183 3.289639 3.289638 4.436181 18 H 4.847391 4.367777 3.110876 2.165043 3.028891 19 H 4.312776 3.028890 2.165043 3.110877 4.367778 6 7 8 9 10 6 C 0.000000 7 H 4.828023 0.000000 8 H 2.157035 4.880908 0.000000 9 H 3.415119 2.708985 2.486762 0.000000 10 C 4.278761 1.107988 4.708927 2.814884 0.000000 11 C 3.818496 3.606210 5.367511 4.612444 2.671322 12 H 2.165689 5.419690 4.312770 4.997924 4.612444 13 H 1.089466 5.897078 2.484231 4.312770 5.367511 14 H 4.142344 4.408720 5.897080 5.419691 3.606210 15 S 4.899578 2.435884 5.917135 4.433484 1.782413 16 O 6.088074 3.282432 7.101051 5.452353 2.652272 17 O 5.332773 2.781217 6.286111 4.896449 2.639418 18 H 4.312776 4.304933 5.923101 5.214658 3.256632 19 H 4.847392 1.748479 5.134502 3.106315 1.108561 11 12 13 14 15 11 C 0.000000 12 H 2.814884 0.000000 13 H 4.708927 2.486762 0.000000 14 H 1.107988 2.708984 4.880908 0.000000 15 S 1.782413 4.433483 5.917135 2.435884 0.000000 16 O 2.652272 5.452354 7.101051 3.282432 1.445843 17 O 2.639417 4.896446 6.286110 2.781216 1.445328 18 H 1.108561 3.106317 5.134502 1.748479 2.434706 19 H 3.256632 5.214660 5.923103 4.304933 2.434706 16 17 18 19 16 O 0.000000 17 O 2.490099 0.000000 18 H 2.745269 3.535300 0.000000 19 H 2.745268 3.535300 3.510151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098746 0.6908744 0.6145837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8180191584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989482940698E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210303 -0.000010547 -0.000773516 2 6 -0.000157756 0.000027714 -0.000109583 3 6 -0.000104186 -0.000005055 0.000493977 4 6 -0.000104189 0.000004883 0.000493973 5 6 -0.000157756 -0.000027693 -0.000109626 6 6 -0.000210309 0.000010784 -0.000773535 7 1 -0.000017251 0.000044959 0.000109079 8 1 -0.000011052 0.000003679 -0.000111144 9 1 -0.000012761 0.000002400 -0.000009963 10 6 -0.000106417 -0.000072557 0.000893674 11 6 -0.000106426 0.000072252 0.000893716 12 1 -0.000012761 -0.000002398 -0.000009968 13 1 -0.000011052 -0.000003644 -0.000111149 14 1 -0.000017247 -0.000045000 0.000109066 15 16 0.000375772 -0.000000004 0.000135022 16 8 -0.000794435 0.000000162 -0.001143339 17 8 0.001693013 0.000000103 -0.000206256 18 1 -0.000017444 0.000052429 0.000114796 19 1 -0.000017439 -0.000052468 0.000114775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693013 RMS 0.000388294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010077539 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 15.14590 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124405 -0.697755 -0.025745 2 6 0 -1.921188 -1.410638 -0.141009 3 6 0 -0.722512 -0.710739 -0.241498 4 6 0 -0.722589 0.710742 -0.241260 5 6 0 -1.921340 1.410477 -0.140536 6 6 0 -3.124481 0.697425 -0.025511 7 1 0 0.713553 -2.199844 0.404611 8 1 0 -4.063202 -1.242373 0.069033 9 1 0 -1.927387 -2.498942 -0.139056 10 6 0 0.631265 -1.336430 -0.285050 11 6 0 0.631120 1.336593 -0.284604 12 1 0 -1.927657 2.498780 -0.138218 13 1 0 -4.063336 1.241910 0.069451 14 1 0 0.713315 2.199787 0.405344 15 16 0 1.726843 0.000068 0.150582 16 8 0 2.878776 0.000276 -0.723343 17 8 0 1.934685 -0.000159 1.580921 18 1 0 0.855829 1.764762 -1.282256 19 1 0 0.856021 -1.764242 -1.282844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403289 0.000000 3 C 2.411598 1.391682 0.000000 4 C 2.792674 2.438634 1.421481 0.000000 5 C 2.430058 2.821114 2.438634 1.391682 0.000000 6 C 1.395180 2.430058 2.792674 2.411598 1.403289 7 H 4.143839 2.803998 2.167296 3.309254 4.502695 8 H 1.089464 2.158855 3.396950 3.882091 3.416007 9 H 2.165633 1.088324 2.158677 3.429876 3.909424 10 C 3.818403 2.557590 1.492011 2.454740 3.752622 11 C 4.278966 3.752622 2.454740 1.492012 2.557590 12 H 3.415068 3.909424 3.429876 2.158677 1.088324 13 H 2.157071 3.416007 3.882091 3.396950 2.158855 14 H 4.828011 4.502696 3.309255 2.167297 2.803998 15 S 4.904351 3.922148 2.580371 2.580371 3.922147 16 O 6.083755 5.036808 3.702295 3.702296 5.036809 17 O 5.353729 4.452218 3.299520 3.299519 4.452217 18 H 4.846140 4.370060 3.114875 2.164725 3.023527 19 H 4.308304 3.023526 2.164725 3.114876 4.370062 6 7 8 9 10 6 C 0.000000 7 H 4.828010 0.000000 8 H 2.157071 4.883313 0.000000 9 H 3.415068 2.712858 2.486759 0.000000 10 C 4.278966 1.108101 4.708741 2.814152 0.000000 11 C 3.818403 3.603915 5.367754 4.612860 2.673023 12 H 2.165633 5.417354 4.312740 4.997722 4.612860 13 H 1.089464 5.897175 2.484283 4.312740 5.367754 14 H 4.143839 4.399631 5.897176 5.417355 3.603915 15 S 4.904351 2.435345 5.922409 4.436478 1.782216 16 O 6.083755 3.286487 7.096696 5.448549 2.651450 17 O 5.353728 2.777317 6.309005 4.910992 2.639388 18 H 4.308304 4.310900 5.921631 5.218464 3.265308 19 H 4.846141 1.748585 5.128223 3.097644 1.108662 11 12 13 14 15 11 C 0.000000 12 H 2.814152 0.000000 13 H 4.708741 2.486759 0.000000 14 H 1.108101 2.712857 4.883314 0.000000 15 S 1.782216 4.436478 5.922409 2.435345 0.000000 16 O 2.651450 5.448549 7.096696 3.286487 1.445923 17 O 2.639388 4.910989 6.309004 2.777316 1.445361 18 H 1.108662 3.097645 5.128223 1.748585 2.434303 19 H 3.265309 5.218466 5.921632 4.310901 2.434303 16 17 18 19 16 O 0.000000 17 O 2.490168 0.000000 18 H 2.741916 3.532231 0.000000 19 H 2.741916 3.532231 3.529004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5112083 0.6898340 0.6135751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7584938916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991458018520E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190546 -0.000010423 -0.000738715 2 6 -0.000145862 0.000027080 -0.000106113 3 6 -0.000099067 -0.000005505 0.000470294 4 6 -0.000099069 0.000005340 0.000470292 5 6 -0.000145862 -0.000027059 -0.000106150 6 6 -0.000190550 0.000010650 -0.000738729 7 1 -0.000016602 0.000044820 0.000103958 8 1 -0.000008936 0.000003650 -0.000105986 9 1 -0.000011778 0.000002350 -0.000009625 10 6 -0.000100820 -0.000068537 0.000859062 11 6 -0.000100829 0.000068243 0.000859099 12 1 -0.000011778 -0.000002348 -0.000009630 13 1 -0.000008935 -0.000003616 -0.000105991 14 1 -0.000016598 -0.000044858 0.000103945 15 16 0.000349809 -0.000000004 0.000129536 16 8 -0.000781893 0.000000150 -0.001083015 17 8 0.001612588 0.000000105 -0.000216200 18 1 -0.000016638 0.000049634 0.000111993 19 1 -0.000016633 -0.000049672 0.000111973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612588 RMS 0.000371083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010649706 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 15.39027 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127102 -0.697771 -0.035800 2 6 0 -1.923083 -1.410531 -0.142476 3 6 0 -0.723644 -0.710666 -0.235103 4 6 0 -0.723721 0.710666 -0.234866 5 6 0 -1.923236 1.410371 -0.142003 6 6 0 -3.127177 0.697444 -0.035566 7 1 0 0.710982 -2.195167 0.423513 8 1 0 -4.066566 -1.242396 0.052049 9 1 0 -1.929238 -2.498843 -0.140638 10 6 0 0.629769 -1.337265 -0.273295 11 6 0 0.629625 1.337424 -0.272849 12 1 0 -1.929508 2.498681 -0.139800 13 1 0 -4.066700 1.241938 0.052467 14 1 0 0.710745 2.195103 0.424245 15 16 0 1.728398 0.000068 0.151172 16 8 0 2.871192 0.000278 -0.734794 17 8 0 1.951242 -0.000158 1.579285 18 1 0 0.853702 1.774214 -1.267008 19 1 0 0.853894 -1.773699 -1.267599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.411741 1.391778 0.000000 4 C 2.792769 2.438542 1.421332 0.000000 5 C 2.429986 2.820902 2.438542 1.391778 0.000000 6 C 1.395215 2.429986 2.792769 2.411741 1.403235 7 H 4.145365 2.806118 2.166950 3.306917 4.500979 8 H 1.089462 2.158849 3.397105 3.882188 3.415947 9 H 2.165578 1.088331 2.158694 3.429738 3.909219 10 C 3.818303 2.557252 1.491916 2.455083 3.752942 11 C 4.279159 3.752942 2.455083 1.491916 2.557252 12 H 3.415019 3.909219 3.429738 2.158694 1.088331 13 H 2.157106 3.415947 3.882188 3.397105 2.158849 14 H 4.827984 4.500980 3.306918 2.166950 2.806117 15 S 4.908952 3.925472 2.582027 2.582026 3.925472 16 O 6.079094 5.032524 3.698375 3.698375 5.032524 17 O 5.374453 4.468111 3.309357 3.309357 4.468109 18 H 4.844933 4.372380 3.118890 2.164420 3.018178 19 H 4.303868 3.018178 2.164420 3.118891 4.372381 6 7 8 9 10 6 C 0.000000 7 H 4.827983 0.000000 8 H 2.157106 4.885768 0.000000 9 H 3.415019 2.716846 2.486757 0.000000 10 C 4.279159 1.108212 4.708547 2.813429 0.000000 11 C 3.818303 3.601491 5.367982 4.613264 2.674688 12 H 2.165578 5.414954 4.312711 4.997525 4.613264 13 H 1.089462 5.897255 2.484334 4.312711 5.367982 14 H 4.145365 4.390269 5.897256 5.414955 3.601491 15 S 4.908952 2.434823 5.927491 4.439371 1.782026 16 O 6.079094 3.290616 7.091956 5.444516 2.650656 17 O 5.374452 2.773467 6.331637 4.925413 2.639356 18 H 4.303868 4.316736 5.920210 5.222306 3.273975 19 H 4.844934 1.748691 5.121981 3.088964 1.108760 11 12 13 14 15 11 C 0.000000 12 H 2.813429 0.000000 13 H 4.708547 2.486757 0.000000 14 H 1.108212 2.716845 4.885768 0.000000 15 S 1.782026 4.439370 5.927491 2.434823 0.000000 16 O 2.650656 5.444516 7.091956 3.290616 1.445999 17 O 2.639355 4.925411 6.331636 2.773467 1.445395 18 H 1.108760 3.088966 5.121981 1.748691 2.433910 19 H 3.273975 5.222307 5.920211 4.316737 2.433910 16 17 18 19 16 O 0.000000 17 O 2.490235 0.000000 18 H 2.738680 3.529075 0.000000 19 H 2.738679 3.529075 3.547913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124773 0.6888317 0.6126034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7010846853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993345702577E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171905 -0.000010275 -0.000704649 2 6 -0.000134488 0.000026465 -0.000102579 3 6 -0.000094076 -0.000005969 0.000447271 4 6 -0.000094079 0.000005813 0.000447269 5 6 -0.000134487 -0.000026444 -0.000102600 6 6 -0.000171908 0.000010493 -0.000704651 7 1 -0.000015955 0.000044629 0.000098855 8 1 -0.000006948 0.000003621 -0.000100953 9 1 -0.000010841 0.000002301 -0.000009284 10 6 -0.000095340 -0.000064588 0.000824713 11 6 -0.000095348 0.000064305 0.000824744 12 1 -0.000010841 -0.000002299 -0.000009284 13 1 -0.000006947 -0.000003589 -0.000100953 14 1 -0.000015949 -0.000044663 0.000098839 15 16 0.000325166 -0.000000006 0.000124088 16 8 -0.000768126 0.000000135 -0.001024170 17 8 0.001533811 0.000000112 -0.000224962 18 1 -0.000015872 0.000046839 0.000109160 19 1 -0.000015865 -0.000046880 0.000109144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533811 RMS 0.000354239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011268253 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 15.63464 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129662 -0.697787 -0.045842 2 6 0 -1.924909 -1.410428 -0.143959 3 6 0 -0.724761 -0.710595 -0.228735 4 6 0 -0.724838 0.710593 -0.228497 5 6 0 -1.925061 1.410268 -0.143486 6 6 0 -3.129738 0.697463 -0.045608 7 1 0 0.708404 -2.190351 0.442499 8 1 0 -4.069741 -1.242417 0.035107 9 1 0 -1.931019 -2.498747 -0.142236 10 6 0 0.628281 -1.338081 -0.261482 11 6 0 0.628136 1.338236 -0.261036 12 1 0 -1.931289 2.498586 -0.141398 13 1 0 -4.069876 1.241965 0.035525 14 1 0 0.708167 2.190280 0.443229 15 16 0 1.729893 0.000068 0.151761 16 8 0 2.863407 0.000279 -0.746164 17 8 0 1.967740 -0.000156 1.577489 18 1 0 0.851614 1.783689 -1.251585 19 1 0 0.851808 -1.783180 -1.252179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403181 0.000000 3 C 2.411880 1.391872 0.000000 4 C 2.792862 2.438452 1.421188 0.000000 5 C 2.429916 2.820696 2.438452 1.391872 0.000000 6 C 1.395250 2.429916 2.792862 2.411880 1.403181 7 H 4.146924 2.808300 2.166609 3.304526 4.499219 8 H 1.089460 2.158842 3.397255 3.882282 3.415888 9 H 2.165525 1.088337 2.158710 3.429603 3.909020 10 C 3.818195 2.556917 1.491822 2.455419 3.753252 11 C 4.279340 3.753252 2.455419 1.491822 2.556917 12 H 3.414971 3.909020 3.429603 2.158710 1.088337 13 H 2.157141 3.415888 3.882282 3.397255 2.158842 14 H 4.827946 4.499220 3.304527 2.166609 2.808299 15 S 4.913383 3.928680 2.583631 2.583631 3.928680 16 O 6.074094 5.027993 3.694323 3.694323 5.027993 17 O 5.394943 4.483856 3.319146 3.319146 4.483855 18 H 4.843770 4.374734 3.122921 2.164127 3.012848 19 H 4.299469 3.012848 2.164127 3.122922 4.374736 6 7 8 9 10 6 C 0.000000 7 H 4.827945 0.000000 8 H 2.157141 4.888273 0.000000 9 H 3.414971 2.720951 2.486755 0.000000 10 C 4.279339 1.108320 4.708347 2.812717 0.000000 11 C 3.818195 3.598935 5.368196 4.613657 2.676317 12 H 2.165525 5.412489 4.312683 4.997333 4.613656 13 H 1.089460 5.897319 2.484382 4.312683 5.368196 14 H 4.146924 4.380632 5.897320 5.412490 3.598935 15 S 4.913383 2.434318 5.932381 4.442160 1.781843 16 O 6.074095 3.294817 7.086834 5.440255 2.649889 17 O 5.394942 2.769672 6.354002 4.939710 2.639320 18 H 4.299469 4.322433 5.918838 5.226180 3.282625 19 H 4.843770 1.748796 5.115777 3.080282 1.108855 11 12 13 14 15 11 C 0.000000 12 H 2.812717 0.000000 13 H 4.708347 2.486755 0.000000 14 H 1.108320 2.720950 4.888274 0.000000 15 S 1.781843 4.442160 5.932381 2.434319 0.000000 16 O 2.649889 5.440255 7.086834 3.294817 1.446071 17 O 2.639320 4.939708 6.354001 2.769672 1.445431 18 H 1.108855 3.080283 5.115778 1.748796 2.433528 19 H 3.282626 5.226182 5.918839 4.322433 2.433528 16 17 18 19 16 O 0.000000 17 O 2.490298 0.000000 18 H 2.735564 3.525834 0.000000 19 H 2.735563 3.525834 3.566869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136833 0.6878675 0.6116685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6457922064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995147729363E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154308 -0.000010178 -0.000671306 2 6 -0.000123698 0.000025872 -0.000098960 3 6 -0.000089187 -0.000006375 0.000424880 4 6 -0.000089188 0.000006224 0.000424881 5 6 -0.000123697 -0.000025851 -0.000098980 6 6 -0.000154310 0.000010387 -0.000671316 7 1 -0.000015306 0.000044379 0.000093770 8 1 -0.000005086 0.000003594 -0.000096032 9 1 -0.000009949 0.000002254 -0.000008934 10 6 -0.000089995 -0.000060742 0.000790636 11 6 -0.000090001 0.000060468 0.000790661 12 1 -0.000009949 -0.000002252 -0.000008939 13 1 -0.000005086 -0.000003562 -0.000096037 14 1 -0.000015303 -0.000044415 0.000093760 15 16 0.000301832 -0.000000004 0.000118664 16 8 -0.000753177 0.000000125 -0.000966805 17 8 0.001456683 0.000000109 -0.000232522 18 1 -0.000015139 0.000044052 0.000106298 19 1 -0.000015136 -0.000044085 0.000106281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456683 RMS 0.000337756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011934124 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 15.87901 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132088 -0.697802 -0.055870 2 6 0 -1.926663 -1.410328 -0.145458 3 6 0 -0.725863 -0.710525 -0.222392 4 6 0 -0.725939 0.710521 -0.222155 5 6 0 -1.926816 1.410168 -0.144985 6 6 0 -3.132163 0.697482 -0.055636 7 1 0 0.705819 -2.185397 0.461562 8 1 0 -4.072728 -1.242438 0.018207 9 1 0 -1.932728 -2.498654 -0.143847 10 6 0 0.626800 -1.338877 -0.249613 11 6 0 0.626655 1.339028 -0.249166 12 1 0 -1.932998 2.498493 -0.143009 13 1 0 -4.072863 1.241991 0.018624 14 1 0 0.705583 2.185319 0.462291 15 16 0 1.731330 0.000068 0.152350 16 8 0 2.855421 0.000281 -0.757450 17 8 0 1.984176 -0.000155 1.575534 18 1 0 0.849567 1.793183 -1.235987 19 1 0 0.849762 -1.792678 -1.236585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.412014 1.391965 0.000000 4 C 2.792951 2.438365 1.421046 0.000000 5 C 2.429848 2.820496 2.438365 1.391965 0.000000 6 C 1.395285 2.429848 2.792951 2.412014 1.403128 7 H 4.148518 2.810545 2.166276 3.302081 4.497416 8 H 1.089459 2.158835 3.397401 3.882373 3.415830 9 H 2.165473 1.088344 2.158726 3.429472 3.908827 10 C 3.818082 2.556586 1.491732 2.455747 3.753552 11 C 4.279509 3.753552 2.455747 1.491732 2.556586 12 H 3.414925 3.908827 3.429472 2.158726 1.088344 13 H 2.157175 3.415830 3.882373 3.397401 2.158835 14 H 4.827897 4.497417 3.302081 2.166276 2.810545 15 S 4.917643 3.931771 2.585183 2.585183 3.931771 16 O 6.068756 5.023215 3.690139 3.690139 5.023215 17 O 5.415196 4.499452 3.328885 3.328884 4.499450 18 H 4.842650 4.377122 3.126965 2.163847 3.007539 19 H 4.295110 3.007538 2.163847 3.126965 4.377122 6 7 8 9 10 6 C 0.000000 7 H 4.827897 0.000000 8 H 2.157175 4.890833 0.000000 9 H 3.414925 2.725174 2.486754 0.000000 10 C 4.279509 1.108426 4.708142 2.812019 0.000000 11 C 3.818082 3.596244 5.368395 4.614037 2.677906 12 H 2.165473 5.409961 4.312656 4.997147 4.614037 13 H 1.089459 5.897370 2.484429 4.312656 5.368395 14 H 4.148518 4.370716 5.897371 5.409962 3.596244 15 S 4.917643 2.433833 5.937079 4.444847 1.781667 16 O 6.068756 3.299086 7.081331 5.435766 2.649150 17 O 5.415195 2.765937 6.376098 4.953877 2.639281 18 H 4.295110 4.327982 5.917516 5.230086 3.291255 19 H 4.842651 1.748900 5.109616 3.071600 1.108946 11 12 13 14 15 11 C 0.000000 12 H 2.812019 0.000000 13 H 4.708142 2.486754 0.000000 14 H 1.108426 2.725174 4.890833 0.000000 15 S 1.781667 4.444846 5.937079 2.433833 0.000000 16 O 2.649150 5.435767 7.081331 3.299086 1.446139 17 O 2.639281 4.953875 6.376097 2.765937 1.445469 18 H 1.108946 3.071601 5.109616 1.748900 2.433155 19 H 3.291255 5.230087 5.917516 4.327982 2.433155 16 17 18 19 16 O 0.000000 17 O 2.490358 0.000000 18 H 2.732571 3.522506 0.000000 19 H 2.732571 3.522506 3.585861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148278 0.6869411 0.6107704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5926164826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996865798812E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137745 -0.000010079 -0.000638679 2 6 -0.000113423 0.000025298 -0.000095280 3 6 -0.000084418 -0.000006767 0.000403102 4 6 -0.000084420 0.000006627 0.000403103 5 6 -0.000113421 -0.000025277 -0.000095307 6 6 -0.000137748 0.000010278 -0.000638687 7 1 -0.000014661 0.000044077 0.000088718 8 1 -0.000003345 0.000003566 -0.000091233 9 1 -0.000009104 0.000002207 -0.000008585 10 6 -0.000084771 -0.000056993 0.000756835 11 6 -0.000084778 0.000056735 0.000756865 12 1 -0.000009104 -0.000002206 -0.000008589 13 1 -0.000003344 -0.000003537 -0.000091236 14 1 -0.000014657 -0.000044109 0.000088702 15 16 0.000279741 -0.000000004 0.000113270 16 8 -0.000737072 0.000000121 -0.000910920 17 8 0.001381202 0.000000102 -0.000238878 18 1 -0.000014469 0.000041265 0.000103408 19 1 -0.000014465 -0.000041302 0.000103392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381202 RMS 0.000321623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012653125 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 16.12338 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134378 -0.697818 -0.065884 2 6 0 -1.928347 -1.410231 -0.146972 3 6 0 -0.726948 -0.710458 -0.216075 4 6 0 -0.727025 0.710451 -0.215837 5 6 0 -1.928499 1.410072 -0.146500 6 6 0 -3.134454 0.697501 -0.065650 7 1 0 0.703228 -2.180302 0.480697 8 1 0 -4.075529 -1.242458 0.001347 9 1 0 -1.934365 -2.498564 -0.145472 10 6 0 0.625327 -1.339653 -0.237689 11 6 0 0.625182 1.339800 -0.237242 12 1 0 -1.934635 2.498403 -0.144635 13 1 0 -4.075663 1.242016 0.001764 14 1 0 0.702992 2.180218 0.481425 15 16 0 1.732708 0.000068 0.152938 16 8 0 2.847237 0.000282 -0.768651 17 8 0 2.000546 -0.000154 1.573417 18 1 0 0.847559 1.802689 -1.220217 19 1 0 0.847754 -1.802190 -1.220819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403075 0.000000 3 C 2.412144 1.392055 0.000000 4 C 2.793038 2.438281 1.420909 0.000000 5 C 2.429782 2.820303 2.438281 1.392055 0.000000 6 C 1.395319 2.429782 2.793038 2.412144 1.403075 7 H 4.150148 2.812857 2.165949 3.299581 4.495570 8 H 1.089457 2.158828 3.397542 3.882461 3.415773 9 H 2.165422 1.088350 2.158741 3.429344 3.908640 10 C 3.817965 2.556260 1.491644 2.456066 3.753842 11 C 4.279667 3.753842 2.456066 1.491644 2.556260 12 H 3.414881 3.908640 3.429344 2.158741 1.088350 13 H 2.157209 3.415773 3.882461 3.397542 2.158828 14 H 4.827841 4.495570 3.299582 2.165949 2.812857 15 S 4.921733 3.934744 2.586682 2.586681 3.934744 16 O 6.063080 5.018190 3.685822 3.685823 5.018190 17 O 5.435208 4.514893 3.338568 3.338567 4.514892 18 H 4.841575 4.379540 3.131019 2.163579 3.002252 19 H 4.290791 3.002252 2.163579 3.131020 4.379540 6 7 8 9 10 6 C 0.000000 7 H 4.827841 0.000000 8 H 2.157209 4.893449 0.000000 9 H 3.414881 2.729519 2.486753 0.000000 10 C 4.279667 1.108530 4.707933 2.811335 0.000000 11 C 3.817965 3.593417 5.368581 4.614406 2.679453 12 H 2.165422 5.407369 4.312630 4.996967 4.614406 13 H 1.089457 5.897409 2.484474 4.312630 5.368581 14 H 4.150148 4.360520 5.897410 5.407370 3.593417 15 S 4.921732 2.433366 5.941587 4.447430 1.781497 16 O 6.063080 3.303421 7.075449 5.431050 2.648439 17 O 5.435208 2.762267 6.397922 4.967912 2.639240 18 H 4.290791 4.333378 5.916243 5.234019 3.299858 19 H 4.841575 1.749003 5.103499 3.062922 1.109035 11 12 13 14 15 11 C 0.000000 12 H 2.811335 0.000000 13 H 4.707933 2.486753 0.000000 14 H 1.108530 2.729518 4.893449 0.000000 15 S 1.781497 4.447429 5.941587 2.433366 0.000000 16 O 2.648439 5.431050 7.075449 3.303421 1.446203 17 O 2.639240 4.967911 6.397921 2.762266 1.445509 18 H 1.109035 3.062923 5.103499 1.749003 2.432794 19 H 3.299858 5.234020 5.916244 4.333378 2.432794 16 17 18 19 16 O 0.000000 17 O 2.490415 0.000000 18 H 2.729706 3.519093 0.000000 19 H 2.729706 3.519093 3.604880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159126 0.6860526 0.6099088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5415576987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998501571591E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122232 -0.000009910 -0.000606744 2 6 -0.000103591 0.000024743 -0.000091569 3 6 -0.000079824 -0.000007233 0.000381946 4 6 -0.000079825 0.000007098 0.000381943 5 6 -0.000103589 -0.000024724 -0.000091582 6 6 -0.000122233 0.000010100 -0.000606740 7 1 -0.000014018 0.000043718 0.000083688 8 1 -0.000001718 0.000003540 -0.000086551 9 1 -0.000008303 0.000002164 -0.000008235 10 6 -0.000079662 -0.000053317 0.000723325 11 6 -0.000079668 0.000053068 0.000723346 12 1 -0.000008303 -0.000002162 -0.000008234 13 1 -0.000001717 -0.000003512 -0.000086550 14 1 -0.000014013 -0.000043747 0.000083672 15 16 0.000258812 -0.000000006 0.000107930 16 8 -0.000719858 0.000000106 -0.000856486 17 8 0.001307362 0.000000109 -0.000244124 18 1 -0.000013812 0.000038500 0.000100489 19 1 -0.000013807 -0.000038536 0.000100476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307362 RMS 0.000305834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013435993 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 16.36775 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136534 -0.697833 -0.075884 2 6 0 -1.929958 -1.410138 -0.148500 3 6 0 -0.728016 -0.710392 -0.209782 4 6 0 -0.728093 0.710384 -0.209544 5 6 0 -1.930111 1.409978 -0.148028 6 6 0 -3.136609 0.697519 -0.075650 7 1 0 0.700633 -2.175067 0.499898 8 1 0 -4.078143 -1.242476 -0.015472 9 1 0 -1.935930 -2.498477 -0.147109 10 6 0 0.623863 -1.340407 -0.225713 11 6 0 0.623718 1.340549 -0.225265 12 1 0 -1.936200 2.498316 -0.146272 13 1 0 -4.078277 1.242040 -0.015055 14 1 0 0.700398 2.174976 0.500623 15 16 0 1.734026 0.000068 0.153525 16 8 0 2.838855 0.000284 -0.779763 17 8 0 2.016848 -0.000153 1.571139 18 1 0 0.845588 1.812204 -1.204277 19 1 0 0.845785 -1.811711 -1.204881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403023 0.000000 3 C 2.412269 1.392144 0.000000 4 C 2.793121 2.438200 1.420776 0.000000 5 C 2.429718 2.820116 2.438200 1.392144 0.000000 6 C 1.395353 2.429718 2.793121 2.412269 1.403023 7 H 4.151818 2.815235 2.165630 3.297027 4.493681 8 H 1.089455 2.158820 3.397678 3.882546 3.415718 9 H 2.165373 1.088356 2.158757 3.429221 3.908460 10 C 3.817844 2.555940 1.491559 2.456377 3.754122 11 C 4.279814 3.754122 2.456377 1.491559 2.555940 12 H 3.414839 3.908460 3.429221 2.158757 1.088356 13 H 2.157241 3.415718 3.882546 3.397678 2.158820 14 H 4.827778 4.493682 3.297028 2.165630 2.815235 15 S 4.925652 3.937598 2.588126 2.588126 3.937598 16 O 6.057069 5.012919 3.681373 3.681373 5.012920 17 O 5.454978 4.530176 3.348193 3.348192 4.530175 18 H 4.840542 4.381987 3.135082 2.163324 2.996990 19 H 4.286516 2.996990 2.163325 3.135083 4.381987 6 7 8 9 10 6 C 0.000000 7 H 4.827777 0.000000 8 H 2.157241 4.896124 0.000000 9 H 3.414839 2.733986 2.486753 0.000000 10 C 4.279814 1.108631 4.707722 2.810667 0.000000 11 C 3.817844 3.590451 5.368755 4.614762 2.680956 12 H 2.165373 5.404714 4.312604 4.996793 4.614762 13 H 1.089455 5.897438 2.484517 4.312604 5.368755 14 H 4.151818 4.350043 5.897439 5.404715 3.590451 15 S 4.925652 2.432918 5.945905 4.449909 1.781335 16 O 6.057069 3.307820 7.069190 5.426106 2.647756 17 O 5.454977 2.758665 6.419471 4.981812 2.639197 18 H 4.286516 4.338612 5.915019 5.237978 3.308429 19 H 4.840543 1.749105 5.097429 3.054254 1.109120 11 12 13 14 15 11 C 0.000000 12 H 2.810667 0.000000 13 H 4.707722 2.486753 0.000000 14 H 1.108631 2.733985 4.896124 0.000000 15 S 1.781335 4.449908 5.945904 2.432918 0.000000 16 O 2.647756 5.426106 7.069190 3.307820 1.446262 17 O 2.639197 4.981811 6.419471 2.758664 1.445551 18 H 1.109120 3.054255 5.097429 1.749105 2.432444 19 H 3.308429 5.237979 5.915020 4.338612 2.432444 16 17 18 19 16 O 0.000000 17 O 2.490469 0.000000 18 H 2.726972 3.515596 0.000000 19 H 2.726972 3.515596 3.623914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169391 0.6852017 0.6090837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4926147803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100005666554 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107638 -0.000009834 -0.000575485 2 6 -0.000094367 0.000024212 -0.000087778 3 6 -0.000075322 -0.000007583 0.000361351 4 6 -0.000075323 0.000007453 0.000361359 5 6 -0.000094365 -0.000024192 -0.000087797 6 6 -0.000107641 0.000010015 -0.000575496 7 1 -0.000013376 0.000043301 0.000078691 8 1 -0.000000204 0.000003514 -0.000081979 9 1 -0.000007544 0.000002122 -0.000007876 10 6 -0.000074689 -0.000049780 0.000690097 11 6 -0.000074694 0.000049542 0.000690118 12 1 -0.000007544 -0.000002120 -0.000007882 13 1 -0.000000205 -0.000003486 -0.000081985 14 1 -0.000013373 -0.000043330 0.000078680 15 16 0.000239102 -0.000000003 0.000102673 16 8 -0.000701594 0.000000101 -0.000803500 17 8 0.001235135 0.000000099 -0.000248258 18 1 -0.000013180 0.000035745 0.000097540 19 1 -0.000013178 -0.000035775 0.000097527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235135 RMS 0.000290379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014280674 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 16.61212 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138555 -0.697848 -0.085870 2 6 0 -1.931498 -1.410048 -0.150042 3 6 0 -0.729067 -0.710329 -0.203512 4 6 0 -0.729144 0.710318 -0.203274 5 6 0 -1.931650 1.409889 -0.149570 6 6 0 -3.138630 0.697537 -0.085636 7 1 0 0.698035 -2.169691 0.519157 8 1 0 -4.080572 -1.242494 -0.032251 9 1 0 -1.937423 -2.498393 -0.148758 10 6 0 0.622407 -1.341137 -0.213685 11 6 0 0.622262 1.341276 -0.213237 12 1 0 -1.937693 2.498233 -0.147922 13 1 0 -4.080706 1.242063 -0.031834 14 1 0 0.697801 2.169593 0.519882 15 16 0 1.735285 0.000068 0.154111 16 8 0 2.830276 0.000285 -0.790785 17 8 0 2.033078 -0.000152 1.568699 18 1 0 0.843655 1.821721 -1.188166 19 1 0 0.843852 -1.821233 -1.188775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 0.000000 3 C 2.412390 1.392230 0.000000 4 C 2.793202 2.438122 1.420647 0.000000 5 C 2.429657 2.819936 2.438122 1.392230 0.000000 6 C 1.395386 2.429657 2.793202 2.412390 1.402973 7 H 4.153529 2.817681 2.165319 3.294419 4.491751 8 H 1.089454 2.158812 3.397810 3.882627 3.415664 9 H 2.165325 1.088362 2.158772 3.429101 3.908286 10 C 3.817720 2.555627 1.491477 2.456678 3.754392 11 C 4.279952 3.754392 2.456678 1.491477 2.555627 12 H 3.414799 3.908286 3.429101 2.158772 1.088362 13 H 2.157273 3.415664 3.882627 3.397810 2.158812 14 H 4.827709 4.491752 3.294420 2.165320 2.817681 15 S 4.929401 3.940334 2.589515 2.589515 3.940334 16 O 6.050722 5.007402 3.676790 3.676790 5.007402 17 O 5.474501 4.545298 3.357756 3.357756 4.545298 18 H 4.839554 4.384462 3.139152 2.163083 2.991756 19 H 4.282284 2.991756 2.163083 3.139153 4.384462 6 7 8 9 10 6 C 0.000000 7 H 4.827709 0.000000 8 H 2.157273 4.898860 0.000000 9 H 3.414799 2.738576 2.486753 0.000000 10 C 4.279952 1.108729 4.707511 2.810015 0.000000 11 C 3.817720 3.587343 5.368917 4.615105 2.682413 12 H 2.165325 5.401997 4.312580 4.996626 4.615105 13 H 1.089454 5.897459 2.484557 4.312580 5.368917 14 H 4.153529 4.339284 5.897460 5.401997 3.587343 15 S 4.929401 2.432489 5.950032 4.452283 1.781180 16 O 6.050722 3.312280 7.062555 5.420936 2.647101 17 O 5.474501 2.755136 6.440743 4.995573 2.639153 18 H 4.282284 4.343677 5.913845 5.241961 3.316962 19 H 4.839554 1.749205 5.091408 3.045599 1.109202 11 12 13 14 15 11 C 0.000000 12 H 2.810015 0.000000 13 H 4.707511 2.486753 0.000000 14 H 1.108729 2.738575 4.898860 0.000000 15 S 1.781180 4.452283 5.950032 2.432489 0.000000 16 O 2.647101 5.420936 7.062556 3.312280 1.446317 17 O 2.639153 4.995572 6.440742 2.755136 1.445593 18 H 1.109202 3.045600 5.091408 1.749205 2.432105 19 H 3.316962 5.241961 5.913846 4.343677 2.432104 16 17 18 19 16 O 0.000000 17 O 2.490520 0.000000 18 H 2.724372 3.512016 0.000000 19 H 2.724372 3.512016 3.642955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179089 0.6843884 0.6082950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4457880149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100153265352 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.02D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094026 -0.000009697 -0.000544903 2 6 -0.000085573 0.000023701 -0.000083969 3 6 -0.000070980 -0.000007991 0.000341345 4 6 -0.000070983 0.000007872 0.000341345 5 6 -0.000085570 -0.000023681 -0.000083990 6 6 -0.000094029 0.000009868 -0.000544904 7 1 -0.000012738 0.000042827 0.000073733 8 1 0.000001204 0.000003489 -0.000077514 9 1 -0.000006828 0.000002082 -0.000007522 10 6 -0.000069830 -0.000046331 0.000657162 11 6 -0.000069835 0.000046106 0.000657184 12 1 -0.000006828 -0.000002080 -0.000007523 13 1 0.000001205 -0.000003464 -0.000077516 14 1 -0.000012734 -0.000042854 0.000073717 15 16 0.000220467 -0.000000006 0.000097471 16 8 -0.000682278 0.000000094 -0.000751950 17 8 0.001164525 0.000000098 -0.000251281 18 1 -0.000012586 0.000033007 0.000094565 19 1 -0.000012582 -0.000033042 0.000094552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164525 RMS 0.000275248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015199891 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 16.85649 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140441 -0.697863 -0.095841 2 6 0 -1.932964 -1.409961 -0.151597 3 6 0 -0.730100 -0.710268 -0.197265 4 6 0 -0.730177 0.710255 -0.197027 5 6 0 -1.933116 1.409802 -0.151125 6 6 0 -3.140517 0.697555 -0.095608 7 1 0 0.695435 -2.164173 0.538471 8 1 0 -4.082816 -1.242511 -0.048991 9 1 0 -1.938844 -2.498312 -0.150418 10 6 0 0.620960 -1.341843 -0.201609 11 6 0 0.620815 1.341978 -0.201161 12 1 0 -1.939114 2.498152 -0.149582 13 1 0 -4.082951 1.242085 -0.048575 14 1 0 0.695202 2.164069 0.539193 15 16 0 1.736486 0.000068 0.154694 16 8 0 2.821502 0.000286 -0.801715 17 8 0 2.049234 -0.000151 1.566096 18 1 0 0.841758 1.831236 -1.171889 19 1 0 0.841956 -1.830754 -1.172501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402923 0.000000 3 C 2.412506 1.392314 0.000000 4 C 2.793279 2.438047 1.420522 0.000000 5 C 2.429597 2.819763 2.438047 1.392314 0.000000 6 C 1.395418 2.429597 2.793279 2.412506 1.402923 7 H 4.155282 2.820197 2.165017 3.291757 4.489780 8 H 1.089453 2.158804 3.397937 3.882705 3.415612 9 H 2.165279 1.088368 2.158786 3.428986 3.908118 10 C 3.817596 2.555321 1.491398 2.456969 3.754651 11 C 4.280080 3.754651 2.456969 1.491398 2.555321 12 H 3.414761 3.908118 3.428986 2.158786 1.088368 13 H 2.157303 3.415612 3.882705 3.397937 2.158804 14 H 4.827637 4.489781 3.291757 2.165017 2.820197 15 S 4.932980 3.942950 2.590848 2.590848 3.942950 16 O 6.044041 5.001639 3.672073 3.672073 5.001639 17 O 5.493776 4.560256 3.367255 3.367255 4.560255 18 H 4.838609 4.386962 3.143227 2.162853 2.986552 19 H 4.278099 2.986552 2.162854 3.143227 4.386963 6 7 8 9 10 6 C 0.000000 7 H 4.827637 0.000000 8 H 2.157303 4.901659 0.000000 9 H 3.414761 2.743290 2.486754 0.000000 10 C 4.280080 1.108824 4.707300 2.809383 0.000000 11 C 3.817596 3.584092 5.369067 4.615436 2.683821 12 H 2.165279 5.399217 4.312556 4.996464 4.615436 13 H 1.089453 5.897474 2.484596 4.312556 5.369067 14 H 4.155282 4.328242 5.897474 5.399217 3.584092 15 S 4.932980 2.432079 5.953971 4.454553 1.781032 16 O 6.044042 3.316797 7.055547 5.415540 2.646474 17 O 5.493775 2.751687 6.461734 5.009191 2.639108 18 H 4.278099 4.348567 5.912720 5.245964 3.325452 19 H 4.838609 1.749303 5.085439 3.036961 1.109281 11 12 13 14 15 11 C 0.000000 12 H 2.809383 0.000000 13 H 4.707300 2.486754 0.000000 14 H 1.108824 2.743290 4.901659 0.000000 15 S 1.781032 4.454553 5.953971 2.432079 0.000000 16 O 2.646474 5.415540 7.055547 3.316797 1.446368 17 O 2.639108 5.009190 6.461734 2.751687 1.445637 18 H 1.109281 3.036962 5.085439 1.749303 2.431777 19 H 3.325452 5.245964 5.912720 4.348568 2.431777 16 17 18 19 16 O 0.000000 17 O 2.490568 0.000000 18 H 2.721910 3.508353 0.000000 19 H 2.721909 3.508353 3.661990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188236 0.6836125 0.6075424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4010768636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100293106091 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081318 -0.000009578 -0.000514967 2 6 -0.000077284 0.000023210 -0.000080130 3 6 -0.000066772 -0.000008368 0.000321873 4 6 -0.000066773 0.000008254 0.000321876 5 6 -0.000077281 -0.000023192 -0.000080142 6 6 -0.000081320 0.000009742 -0.000514969 7 1 -0.000012103 0.000042295 0.000068810 8 1 0.000002510 0.000003466 -0.000073149 9 1 -0.000006154 0.000002043 -0.000007162 10 6 -0.000065098 -0.000043011 0.000624524 11 6 -0.000065103 0.000042796 0.000624541 12 1 -0.000006154 -0.000002041 -0.000007164 13 1 0.000002510 -0.000003441 -0.000073151 14 1 -0.000012099 -0.000042320 0.000068797 15 16 0.000202933 -0.000000005 0.000092344 16 8 -0.000661963 0.000000085 -0.000701816 17 8 0.001095502 0.000000097 -0.000253220 18 1 -0.000012019 0.000030293 0.000091558 19 1 -0.000012015 -0.000030324 0.000091548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095502 RMS 0.000260432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016201376 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 17.10086 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.142194 -0.697877 -0.105798 2 6 0 -1.934357 -1.409877 -0.153163 3 6 0 -0.731114 -0.710209 -0.191039 4 6 0 -0.731191 0.710194 -0.190801 5 6 0 -1.934509 1.409719 -0.152691 6 6 0 -3.142270 0.697573 -0.105565 7 1 0 0.692836 -2.158514 0.557830 8 1 0 -4.084878 -1.242527 -0.065692 9 1 0 -1.940191 -2.498235 -0.152087 10 6 0 0.619522 -1.342524 -0.189486 11 6 0 0.619377 1.342654 -0.189038 12 1 0 -1.940461 2.498075 -0.151252 13 1 0 -4.085012 1.242107 -0.065276 14 1 0 0.692602 2.158402 0.558551 15 16 0 1.737627 0.000068 0.155276 16 8 0 2.812534 0.000288 -0.812551 17 8 0 2.065313 -0.000149 1.563331 18 1 0 0.839896 1.840744 -1.155447 19 1 0 0.840096 -1.840267 -1.156062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402875 0.000000 3 C 2.412618 1.392395 0.000000 4 C 2.793354 2.437976 1.420402 0.000000 5 C 2.429540 2.819597 2.437976 1.392395 0.000000 6 C 1.395450 2.429540 2.793354 2.412618 1.402875 7 H 4.157080 2.822784 2.164723 3.289040 4.487769 8 H 1.089451 2.158796 3.398059 3.882780 3.415562 9 H 2.165235 1.088373 2.158800 3.428876 3.907958 10 C 3.817470 2.555025 1.491322 2.457250 3.754900 11 C 4.280200 3.754900 2.457250 1.491322 2.555025 12 H 3.414724 3.907958 3.428876 2.158800 1.088373 13 H 2.157333 3.415562 3.882780 3.398059 2.158796 14 H 4.827562 4.487769 3.289040 2.164723 2.822784 15 S 4.936389 3.945446 2.592125 2.592125 3.945446 16 O 6.037029 4.995631 3.667223 3.667223 4.995631 17 O 5.512798 4.575045 3.376685 3.376685 4.575045 18 H 4.837706 4.389487 3.147303 2.162638 2.981380 19 H 4.273961 2.981380 2.162638 3.147303 4.389487 6 7 8 9 10 6 C 0.000000 7 H 4.827562 0.000000 8 H 2.157333 4.904524 0.000000 9 H 3.414724 2.748131 2.486755 0.000000 10 C 4.280200 1.108917 4.707090 2.808771 0.000000 11 C 3.817470 3.580696 5.369207 4.615753 2.685178 12 H 2.165235 5.396376 4.312534 4.996310 4.615753 13 H 1.089451 5.897483 2.484634 4.312534 5.369207 14 H 4.157080 4.316916 5.897484 5.396376 3.580696 15 S 4.936389 2.431690 5.957720 4.456718 1.780891 16 O 6.037029 3.321368 7.048168 5.409918 2.645875 17 O 5.512798 2.748320 6.482442 5.022663 2.639062 18 H 4.273961 4.353276 5.911643 5.249985 3.333892 19 H 4.837707 1.749398 5.079524 3.028346 1.109355 11 12 13 14 15 11 C 0.000000 12 H 2.808771 0.000000 13 H 4.707090 2.486755 0.000000 14 H 1.108917 2.748130 4.904524 0.000000 15 S 1.780891 4.456717 5.957720 2.431690 0.000000 16 O 2.645875 5.409918 7.048168 3.321368 1.446414 17 O 2.639062 5.022663 6.482442 2.748320 1.445682 18 H 1.109355 3.028346 5.079524 1.749398 2.431461 19 H 3.333892 5.249986 5.911643 4.353276 2.431461 16 17 18 19 16 O 0.000000 17 O 2.490614 0.000000 18 H 2.719587 3.504610 0.000000 19 H 2.719587 3.504610 3.681011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196847 0.6828739 0.6068261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3584800251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100425336236 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069496 -0.000009458 -0.000485660 2 6 -0.000069468 0.000022743 -0.000076259 3 6 -0.000062707 -0.000008735 0.000302923 4 6 -0.000062708 0.000008628 0.000302925 5 6 -0.000069465 -0.000022725 -0.000076271 6 6 -0.000069498 0.000009613 -0.000485659 7 1 -0.000011471 0.000041705 0.000063931 8 1 0.000003716 0.000003443 -0.000068884 9 1 -0.000005519 0.000002005 -0.000006803 10 6 -0.000060484 -0.000039813 0.000592176 11 6 -0.000060488 0.000039609 0.000592192 12 1 -0.000005519 -0.000002004 -0.000006804 13 1 0.000003716 -0.000003420 -0.000068885 14 1 -0.000011467 -0.000041728 0.000063917 15 16 0.000186461 -0.000000006 0.000087291 16 8 -0.000640690 0.000000077 -0.000653066 17 8 0.001028046 0.000000095 -0.000254102 18 1 -0.000011480 0.000027600 0.000088524 19 1 -0.000011477 -0.000027631 0.000088514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028046 RMS 0.000245920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017298510 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 17.34523 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.143813 -0.697891 -0.115741 2 6 0 -1.935676 -1.409798 -0.154740 3 6 0 -0.732110 -0.710152 -0.184834 4 6 0 -0.732187 0.710135 -0.184597 5 6 0 -1.935828 1.409640 -0.154268 6 6 0 -3.143889 0.697590 -0.115508 7 1 0 0.690237 -2.152713 0.577231 8 1 0 -4.086757 -1.242542 -0.082356 9 1 0 -1.941465 -2.498160 -0.153766 10 6 0 0.618093 -1.343178 -0.177318 11 6 0 0.617948 1.343304 -0.176870 12 1 0 -1.941735 2.498002 -0.152931 13 1 0 -4.086891 1.242127 -0.081940 14 1 0 0.690004 2.152594 0.577950 15 16 0 1.738709 0.000068 0.155856 16 8 0 2.803373 0.000289 -0.823290 17 8 0 2.081311 -0.000148 1.560404 18 1 0 0.838069 1.850238 -1.138843 19 1 0 0.838269 -1.849767 -1.139461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412724 1.392473 0.000000 4 C 2.793425 2.437907 1.420287 0.000000 5 C 2.429485 2.819438 2.437907 1.392473 0.000000 6 C 1.395481 2.429485 2.793425 2.412724 1.402829 7 H 4.158925 2.825442 2.164438 3.286269 4.485718 8 H 1.089450 2.158787 3.398175 3.882852 3.415513 9 H 2.165192 1.088378 2.158814 3.428770 3.907804 10 C 3.817345 2.554738 1.491250 2.457520 3.755137 11 C 4.280311 3.755137 2.457520 1.491250 2.554738 12 H 3.414690 3.907804 3.428770 2.158814 1.088378 13 H 2.157362 3.415513 3.882852 3.398175 2.158787 14 H 4.827487 4.485718 3.286269 2.164438 2.825442 15 S 4.939629 3.947822 2.593343 2.593343 3.947822 16 O 6.029685 4.989377 3.662238 3.662238 4.989377 17 O 5.531566 4.589664 3.386044 3.386044 4.589663 18 H 4.836847 4.392033 3.151380 2.162435 2.976243 19 H 4.269871 2.976243 2.162435 3.151380 4.392033 6 7 8 9 10 6 C 0.000000 7 H 4.827487 0.000000 8 H 2.157362 4.907457 0.000000 9 H 3.414690 2.753097 2.486756 0.000000 10 C 4.280311 1.109006 4.706884 2.808180 0.000000 11 C 3.817345 3.577154 5.369337 4.616057 2.686483 12 H 2.165192 5.393473 4.312512 4.996162 4.616057 13 H 1.089450 5.897490 2.484669 4.312512 5.369337 14 H 4.158925 4.305307 5.897491 5.393474 3.577154 15 S 4.939629 2.431320 5.961281 4.458777 1.780757 16 O 6.029685 3.325991 7.040419 5.404072 2.645304 17 O 5.531566 2.745041 6.502865 5.035987 2.639018 18 H 4.269871 4.357795 5.910614 5.254023 3.342279 19 H 4.836847 1.749491 5.073665 3.019757 1.109427 11 12 13 14 15 11 C 0.000000 12 H 2.808180 0.000000 13 H 4.706884 2.486756 0.000000 14 H 1.109006 2.753097 4.907457 0.000000 15 S 1.780757 4.458777 5.961281 2.431320 0.000000 16 O 2.645304 5.404072 7.040419 3.325991 1.446456 17 O 2.639018 5.035987 6.502865 2.745041 1.445728 18 H 1.109427 3.019757 5.073665 1.749491 2.431158 19 H 3.342279 5.254023 5.910615 4.357795 2.431158 16 17 18 19 16 O 0.000000 17 O 2.490657 0.000000 18 H 2.717407 3.500787 0.000000 19 H 2.717407 3.500787 3.700005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204935 0.6821725 0.6061457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3179966316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100550097955 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058542 -0.000009319 -0.000456956 2 6 -0.000062097 0.000022298 -0.000072368 3 6 -0.000058795 -0.000009113 0.000284468 4 6 -0.000058796 0.000009012 0.000284472 5 6 -0.000062094 -0.000022281 -0.000072375 6 6 -0.000058544 0.000009465 -0.000456953 7 1 -0.000010845 0.000041056 0.000059094 8 1 0.000004826 0.000003421 -0.000064716 9 1 -0.000004925 0.000001970 -0.000006444 10 6 -0.000055985 -0.000036737 0.000560121 11 6 -0.000055989 0.000036544 0.000560135 12 1 -0.000004924 -0.000001968 -0.000006443 13 1 0.000004827 -0.000003399 -0.000064717 14 1 -0.000010840 -0.000041077 0.000059080 15 16 0.000171019 -0.000000004 0.000082314 16 8 -0.000618492 0.000000067 -0.000605671 17 8 0.000962129 0.000000094 -0.000253953 18 1 -0.000010968 0.000024935 0.000085461 19 1 -0.000010965 -0.000024965 0.000085452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962129 RMS 0.000231700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018512629 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 17.58960 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145299 -0.697904 -0.125669 2 6 0 -1.936921 -1.409722 -0.156327 3 6 0 -0.733086 -0.710098 -0.178649 4 6 0 -0.733162 0.710079 -0.178411 5 6 0 -1.937073 1.409564 -0.155856 6 6 0 -3.145374 0.697606 -0.125436 7 1 0 0.687641 -2.146770 0.596665 8 1 0 -4.088454 -1.242556 -0.098982 9 1 0 -1.942665 -2.498090 -0.155454 10 6 0 0.616674 -1.343805 -0.165108 11 6 0 0.616529 1.343927 -0.164659 12 1 0 -1.942936 2.497931 -0.154618 13 1 0 -4.088588 1.242146 -0.098566 14 1 0 0.687409 2.146645 0.597382 15 16 0 1.739732 0.000068 0.156434 16 8 0 2.794020 0.000290 -0.833931 17 8 0 2.097226 -0.000147 1.557313 18 1 0 0.836275 1.859714 -1.122078 19 1 0 0.836477 -1.859249 -1.122699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412826 1.392548 0.000000 4 C 2.793492 2.437842 1.420177 0.000000 5 C 2.429433 2.819286 2.437842 1.392548 0.000000 6 C 1.395511 2.429433 2.793492 2.412826 1.402784 7 H 4.160817 2.828172 2.164163 3.283445 4.483628 8 H 1.089449 2.158779 3.398287 3.882920 3.415467 9 H 2.165151 1.088383 2.158827 3.428669 3.907658 10 C 3.817222 2.554460 1.491181 2.457779 3.755364 11 C 4.280414 3.755364 2.457779 1.491181 2.554460 12 H 3.414657 3.907658 3.428669 2.158827 1.088383 13 H 2.157389 3.415467 3.882920 3.398287 2.158779 14 H 4.827412 4.483629 3.283445 2.164163 2.828172 15 S 4.942699 3.950077 2.594503 2.594503 3.950076 16 O 6.022012 4.982879 3.657120 3.657120 4.982879 17 O 5.550077 4.604107 3.395329 3.395329 4.604107 18 H 4.836029 4.394599 3.155454 2.162245 2.971142 19 H 4.265832 2.971142 2.162245 3.155454 4.394600 6 7 8 9 10 6 C 0.000000 7 H 4.827412 0.000000 8 H 2.157389 4.910459 0.000000 9 H 3.414657 2.758191 2.486757 0.000000 10 C 4.280414 1.109093 4.706682 2.807612 0.000000 11 C 3.817222 3.573463 5.369457 4.616346 2.687732 12 H 2.165151 5.390511 4.312492 4.996021 4.616346 13 H 1.089449 5.897496 2.484702 4.312492 5.369457 14 H 4.160818 4.293415 5.897496 5.390511 3.573463 15 S 4.942699 2.430970 5.964655 4.460731 1.780630 16 O 6.022012 3.330662 7.032302 5.398002 2.644760 17 O 5.550077 2.741854 6.523000 5.049159 2.638974 18 H 4.265832 4.362119 5.909633 5.258073 3.350605 19 H 4.836029 1.749581 5.067864 3.011198 1.109494 11 12 13 14 15 11 C 0.000000 12 H 2.807612 0.000000 13 H 4.706682 2.486757 0.000000 14 H 1.109093 2.758191 4.910459 0.000000 15 S 1.780630 4.460731 5.964655 2.430970 0.000000 16 O 2.644760 5.398002 7.032302 3.330662 1.446494 17 O 2.638974 5.049159 6.522999 2.741854 1.445775 18 H 1.109494 3.011198 5.067864 1.749581 2.430866 19 H 3.350605 5.258073 5.909633 4.362120 2.430866 16 17 18 19 16 O 0.000000 17 O 2.490697 0.000000 18 H 2.715373 3.496886 0.000000 19 H 2.715373 3.496886 3.718963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212515 0.6815083 0.6055013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2796259959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100667527879 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.55D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048391 -0.000009232 -0.000428836 2 6 -0.000055234 0.000021877 -0.000068451 3 6 -0.000055004 -0.000009426 0.000266487 4 6 -0.000055005 0.000009332 0.000266493 5 6 -0.000055232 -0.000021860 -0.000068465 6 6 -0.000048392 0.000009370 -0.000428839 7 1 -0.000010221 0.000040347 0.000054304 8 1 0.000005845 0.000003400 -0.000060639 9 1 -0.000004369 0.000001936 -0.000006082 10 6 -0.000051609 -0.000033807 0.000528350 11 6 -0.000051613 0.000033625 0.000528363 12 1 -0.000004369 -0.000001934 -0.000006085 13 1 0.000005845 -0.000003379 -0.000060643 14 1 -0.000010217 -0.000040367 0.000054292 15 16 0.000156577 -0.000000005 0.000077423 16 8 -0.000595379 0.000000066 -0.000559630 17 8 0.000897727 0.000000086 -0.000252765 18 1 -0.000010479 0.000022297 0.000082366 19 1 -0.000010478 -0.000022324 0.000082357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897727 RMS 0.000217762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019843126 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 17.83397 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146651 -0.697917 -0.135583 2 6 0 -1.938091 -1.409650 -0.157924 3 6 0 -0.734042 -0.710047 -0.172482 4 6 0 -0.734118 0.710025 -0.172245 5 6 0 -1.938243 1.409493 -0.157452 6 6 0 -3.146726 0.697622 -0.135349 7 1 0 0.685048 -2.140686 0.616127 8 1 0 -4.089970 -1.242569 -0.115572 9 1 0 -1.943792 -2.498022 -0.157148 10 6 0 0.615265 -1.344404 -0.152856 11 6 0 0.615120 1.344521 -0.152407 12 1 0 -1.944062 2.497864 -0.156313 13 1 0 -4.090104 1.242165 -0.115157 14 1 0 0.684817 2.140554 0.616842 15 16 0 1.740697 0.000068 0.157008 16 8 0 2.784478 0.000292 -0.844472 17 8 0 2.113055 -0.000145 1.554059 18 1 0 0.834514 1.869167 -1.105156 19 1 0 0.834717 -1.868707 -1.105781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402740 0.000000 3 C 2.412922 1.392620 0.000000 4 C 2.793557 2.437781 1.420072 0.000000 5 C 2.429383 2.819142 2.437781 1.392620 0.000000 6 C 1.395539 2.429383 2.793557 2.412922 1.402740 7 H 4.162760 2.830976 2.163897 3.280567 4.481501 8 H 1.089448 2.158771 3.398393 3.882985 3.415423 9 H 2.165113 1.088388 2.158840 3.428572 3.907519 10 C 3.817101 2.554194 1.491115 2.458026 3.755579 11 C 4.280509 3.755579 2.458026 1.491115 2.554194 12 H 3.414626 3.907519 3.428572 2.158840 1.088388 13 H 2.157415 3.415423 3.882985 3.398393 2.158771 14 H 4.827340 4.481501 3.280567 2.163897 2.830976 15 S 4.945600 3.952210 2.595604 2.595604 3.952210 16 O 6.014010 4.976137 3.651867 3.651867 4.976137 17 O 5.568328 4.618373 3.404536 3.404536 4.618373 18 H 4.835253 4.397184 3.159524 2.162069 2.966079 19 H 4.261845 2.966079 2.162069 3.159524 4.397184 6 7 8 9 10 6 C 0.000000 7 H 4.827340 0.000000 8 H 2.157415 4.913532 0.000000 9 H 3.414626 2.763412 2.486759 0.000000 10 C 4.280509 1.109175 4.706485 2.807068 0.000000 11 C 3.817101 3.569623 5.369568 4.616622 2.688925 12 H 2.165113 5.387489 4.312473 4.995887 4.616622 13 H 1.089448 5.897503 2.484734 4.312473 5.369568 14 H 4.162760 4.281240 5.897503 5.387489 3.569623 15 S 4.945600 2.430640 5.967840 4.462579 1.780510 16 O 6.014010 3.335377 7.023819 5.391709 2.644244 17 O 5.568328 2.738765 6.542843 5.062176 2.638932 18 H 4.261845 4.366243 5.908699 5.262133 3.358866 19 H 4.835253 1.749668 5.062124 3.002674 1.109558 11 12 13 14 15 11 C 0.000000 12 H 2.807068 0.000000 13 H 4.706485 2.486759 0.000000 14 H 1.109175 2.763412 4.913532 0.000000 15 S 1.780510 4.462579 5.967840 2.430640 0.000000 16 O 2.644244 5.391709 7.023819 3.335377 1.446528 17 O 2.638932 5.062176 6.542843 2.738765 1.445822 18 H 1.109558 3.002674 5.062124 1.749668 2.430588 19 H 3.358866 5.262134 5.908699 4.366243 2.430588 16 17 18 19 16 O 0.000000 17 O 2.490735 0.000000 18 H 2.713487 3.492910 0.000000 19 H 2.713487 3.492910 3.737874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219600 0.6808811 0.6048927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2433662051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100777756850 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039049 -0.000009133 -0.000401284 2 6 -0.000048811 0.000021474 -0.000064530 3 6 -0.000051360 -0.000009735 0.000248959 4 6 -0.000051362 0.000009648 0.000248960 5 6 -0.000048807 -0.000021458 -0.000064533 6 6 -0.000039050 0.000009262 -0.000401272 7 1 -0.000009603 0.000039581 0.000049566 8 1 0.000006774 0.000003381 -0.000056655 9 1 -0.000003850 0.000001904 -0.000005728 10 6 -0.000047347 -0.000031013 0.000496864 11 6 -0.000047350 0.000030843 0.000496874 12 1 -0.000003850 -0.000001903 -0.000005724 13 1 0.000006774 -0.000003361 -0.000056653 14 1 -0.000009597 -0.000039597 0.000049549 15 16 0.000143098 -0.000000004 0.000072605 16 8 -0.000571386 0.000000052 -0.000514895 17 8 0.000834807 0.000000090 -0.000250575 18 1 -0.000010016 0.000019688 0.000079239 19 1 -0.000010013 -0.000019720 0.000079234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834807 RMS 0.000204094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021320031 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 18.07834 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147870 -0.697929 -0.145482 2 6 0 -1.939186 -1.409581 -0.159529 3 6 0 -0.734977 -0.709998 -0.166334 4 6 0 -0.735054 0.709974 -0.166096 5 6 0 -1.939338 1.409425 -0.159057 6 6 0 -3.147946 0.697637 -0.145249 7 1 0 0.682462 -2.134461 0.635611 8 1 0 -4.091306 -1.242581 -0.132127 9 1 0 -1.944845 -2.497959 -0.158850 10 6 0 0.613866 -1.344973 -0.140566 11 6 0 0.613721 1.345086 -0.140117 12 1 0 -1.945115 2.497801 -0.158014 13 1 0 -4.091440 1.242182 -0.131711 14 1 0 0.682231 2.134323 0.636323 15 16 0 1.741602 0.000068 0.157581 16 8 0 2.774748 0.000293 -0.854911 17 8 0 2.128795 -0.000144 1.550641 18 1 0 0.832785 1.878590 -1.088080 19 1 0 0.832988 -1.878137 -1.088707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413013 1.392689 0.000000 4 C 2.793618 2.437722 1.419972 0.000000 5 C 2.429336 2.819006 2.437722 1.392689 0.000000 6 C 1.395567 2.429336 2.793618 2.413013 1.402699 7 H 4.164753 2.833855 2.163641 3.277636 4.479337 8 H 1.089447 2.158763 3.398493 3.883046 3.415380 9 H 2.165076 1.088392 2.158851 3.428481 3.907387 10 C 3.816982 2.553940 1.491052 2.458261 3.755783 11 C 4.280597 3.755783 2.458261 1.491052 2.553940 12 H 3.414597 3.907387 3.428481 2.158851 1.088392 13 H 2.157440 3.415380 3.883046 3.398493 2.158763 14 H 4.827271 4.479337 3.277636 2.163641 2.833855 15 S 4.948332 3.954222 2.596644 2.596644 3.954222 16 O 6.005682 4.969152 3.646481 3.646481 4.969152 17 O 5.586317 4.632458 3.413662 3.413662 4.632458 18 H 4.834518 4.399784 3.163587 2.161906 2.961058 19 H 4.257910 2.961058 2.161906 3.163588 4.399785 6 7 8 9 10 6 C 0.000000 7 H 4.827271 0.000000 8 H 2.157440 4.916678 0.000000 9 H 3.414597 2.768761 2.486761 0.000000 10 C 4.280597 1.109255 4.706294 2.806548 0.000000 11 C 3.816982 3.565632 5.369670 4.616883 2.690060 12 H 2.165076 5.384409 4.312454 4.995760 4.616883 13 H 1.089447 5.897511 2.484763 4.312454 5.369670 14 H 4.164754 4.268784 5.897512 5.384409 3.565632 15 S 4.948332 2.430330 5.970839 4.464321 1.780397 16 O 6.005682 3.340133 7.014973 5.385195 2.643755 17 O 5.586317 2.735777 6.562394 5.075036 2.638893 18 H 4.257910 4.370159 5.907810 5.266201 3.367057 19 H 4.834518 1.749752 5.056446 2.994189 1.109617 11 12 13 14 15 11 C 0.000000 12 H 2.806548 0.000000 13 H 4.706294 2.486761 0.000000 14 H 1.109255 2.768761 4.916678 0.000000 15 S 1.780397 4.464321 5.970839 2.430330 0.000000 16 O 2.643755 5.385195 7.014973 3.340133 1.446557 17 O 2.638893 5.075035 6.562394 2.735777 1.445869 18 H 1.109617 2.994190 5.056446 1.749752 2.430322 19 H 3.367057 5.266202 5.907811 4.370159 2.430322 16 17 18 19 16 O 0.000000 17 O 2.490770 0.000000 18 H 2.711751 3.488859 0.000000 19 H 2.711751 3.488859 3.756728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226203 0.6802908 0.6043198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2092160428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100880909729 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030496 -0.000009021 -0.000374248 2 6 -0.000042803 0.000021099 -0.000060581 3 6 -0.000047873 -0.000010052 0.000231845 4 6 -0.000047873 0.000009967 0.000231857 5 6 -0.000042802 -0.000021083 -0.000060603 6 6 -0.000030497 0.000009143 -0.000374266 7 1 -0.000008990 0.000038752 0.000044869 8 1 0.000007619 0.000003361 -0.000052748 9 1 -0.000003368 0.000001874 -0.000005363 10 6 -0.000043193 -0.000028352 0.000465647 11 6 -0.000043196 0.000028189 0.000465657 12 1 -0.000003368 -0.000001873 -0.000005372 13 1 0.000007619 -0.000003342 -0.000052756 14 1 -0.000008988 -0.000038771 0.000044863 15 16 0.000130564 -0.000000004 0.000067867 16 8 -0.000546546 0.000000055 -0.000471433 17 8 0.000773334 0.000000075 -0.000247401 18 1 -0.000009571 0.000017122 0.000076087 19 1 -0.000009572 -0.000017140 0.000076079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773334 RMS 0.000190684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022971967 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 18.32271 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.148957 -0.697941 -0.155367 2 6 0 -1.940205 -1.409517 -0.161140 3 6 0 -0.735892 -0.709952 -0.160201 4 6 0 -0.735969 0.709926 -0.159964 5 6 0 -1.940358 1.409361 -0.160670 6 6 0 -3.149032 0.697652 -0.155134 7 1 0 0.679882 -2.128097 0.655108 8 1 0 -4.092462 -1.242592 -0.148647 9 1 0 -1.945824 -2.497899 -0.160557 10 6 0 0.612478 -1.345512 -0.128239 11 6 0 0.612333 1.345621 -0.127789 12 1 0 -1.946094 2.497742 -0.159722 13 1 0 -4.092596 1.242199 -0.148232 14 1 0 0.679652 2.127951 0.655820 15 16 0 1.742449 0.000068 0.158150 16 8 0 2.764831 0.000294 -0.865245 17 8 0 2.144444 -0.000143 1.547061 18 1 0 0.831086 1.887981 -1.070852 19 1 0 0.831291 -1.887532 -1.071483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402659 0.000000 3 C 2.413099 1.392754 0.000000 4 C 2.793675 2.437668 1.419878 0.000000 5 C 2.429292 2.818877 2.437668 1.392754 0.000000 6 C 1.395593 2.429292 2.793675 2.413099 1.402659 7 H 4.166800 2.836808 2.163396 3.274652 4.477137 8 H 1.089446 2.158756 3.398588 3.883104 3.415340 9 H 2.165041 1.088397 2.158863 3.428394 3.907263 10 C 3.816867 2.553698 1.490993 2.458483 3.755975 11 C 4.280678 3.755975 2.458483 1.490993 2.553698 12 H 3.414570 3.907263 3.428394 2.158863 1.088397 13 H 2.157464 3.415340 3.883104 3.398588 2.158756 14 H 4.827208 4.477137 3.274652 2.163396 2.836808 15 S 4.950895 3.956112 2.597624 2.597624 3.956112 16 O 5.997028 4.961925 3.640961 3.640961 4.961925 17 O 5.604041 4.646359 3.422705 3.422705 4.646359 18 H 4.833823 4.402399 3.167642 2.161757 2.956080 19 H 4.254029 2.956081 2.161757 3.167642 4.402399 6 7 8 9 10 6 C 0.000000 7 H 4.827208 0.000000 8 H 2.157464 4.919899 0.000000 9 H 3.414570 2.774237 2.486763 0.000000 10 C 4.280678 1.109331 4.706110 2.806055 0.000000 11 C 3.816867 3.561489 5.369765 4.617129 2.691133 12 H 2.165041 5.381271 4.312437 4.995640 4.617129 13 H 1.089446 5.897525 2.484791 4.312437 5.369765 14 H 4.166800 4.256048 5.897524 5.381271 3.561489 15 S 4.950895 2.430041 5.973651 4.465956 1.780292 16 O 5.997028 3.344927 7.005765 5.378459 2.643292 17 O 5.604041 2.732894 6.581649 5.087734 2.638858 18 H 4.254029 4.373863 5.906968 5.270275 3.375172 19 H 4.833823 1.749832 5.050833 2.985749 1.109673 11 12 13 14 15 11 C 0.000000 12 H 2.806055 0.000000 13 H 4.706110 2.486763 0.000000 14 H 1.109331 2.774238 4.919899 0.000000 15 S 1.780292 4.465956 5.973651 2.430041 0.000000 16 O 2.643293 5.378459 7.005765 3.344927 1.446583 17 O 2.638858 5.087734 6.581649 2.732894 1.445917 18 H 1.109673 2.985749 5.050833 1.749832 2.430070 19 H 3.375171 5.270275 5.906968 4.373863 2.430070 16 17 18 19 16 O 0.000000 17 O 2.490803 0.000000 18 H 2.710167 3.484736 0.000000 19 H 2.710166 3.484736 3.775513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232336 0.6797373 0.6037826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1771752583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100977105184 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022654 -0.000008984 -0.000347758 2 6 -0.000037313 0.000020746 -0.000056648 3 6 -0.000044487 -0.000010279 0.000215148 4 6 -0.000044490 0.000010207 0.000215140 5 6 -0.000037308 -0.000020731 -0.000056652 6 6 -0.000022655 0.000009097 -0.000347733 7 1 -0.000008385 0.000037869 0.000040237 8 1 0.000008379 0.000003343 -0.000048933 9 1 -0.000002922 0.000001846 -0.000005015 10 6 -0.000039149 -0.000025842 0.000434697 11 6 -0.000039153 0.000025695 0.000434708 12 1 -0.000002922 -0.000001845 -0.000005008 13 1 0.000008381 -0.000003327 -0.000048927 14 1 -0.000008380 -0.000037880 0.000040215 15 16 0.000118906 -0.000000006 0.000063244 16 8 -0.000520828 0.000000042 -0.000429259 17 8 0.000713276 0.000000084 -0.000243250 18 1 -0.000009150 0.000014576 0.000072899 19 1 -0.000009146 -0.000014611 0.000072894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713276 RMS 0.000177520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024827833 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 18.56708 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149911 -0.697952 -0.165237 2 6 0 -1.941149 -1.409456 -0.162759 3 6 0 -0.736786 -0.709908 -0.154085 4 6 0 -0.736863 0.709880 -0.153847 5 6 0 -1.941302 1.409300 -0.162288 6 6 0 -3.149986 0.697666 -0.165004 7 1 0 0.677311 -2.121593 0.674615 8 1 0 -4.093439 -1.242602 -0.165135 9 1 0 -1.946728 -2.497842 -0.162269 10 6 0 0.611101 -1.346020 -0.115877 11 6 0 0.610955 1.346125 -0.115428 12 1 0 -1.946998 2.497686 -0.161433 13 1 0 -4.093573 1.242215 -0.164718 14 1 0 0.677081 2.121441 0.675324 15 16 0 1.743237 0.000068 0.158715 16 8 0 2.754729 0.000295 -0.875474 17 8 0 2.159999 -0.000141 1.543317 18 1 0 0.829417 1.897331 -1.053476 19 1 0 0.829623 -1.896890 -1.054109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.413180 1.392815 0.000000 4 C 2.793729 2.437616 1.419789 0.000000 5 C 2.429250 2.818756 2.437616 1.392815 0.000000 6 C 1.395618 2.429250 2.793729 2.413180 1.402622 7 H 4.168900 2.839836 2.163161 3.271617 4.474902 8 H 1.089445 2.158749 3.398677 3.883158 3.415302 9 H 2.165009 1.088401 2.158873 3.428313 3.907146 10 C 3.816757 2.553469 1.490938 2.458693 3.756155 11 C 4.280752 3.756155 2.458693 1.490938 2.553469 12 H 3.414544 3.907146 3.428313 2.158873 1.088401 13 H 2.157486 3.415302 3.883158 3.398677 2.158749 14 H 4.827151 4.474902 3.271617 2.163161 2.839836 15 S 4.953289 3.957879 2.598542 2.598542 3.957879 16 O 5.988051 4.954456 3.635308 3.635308 4.954456 17 O 5.621498 4.660073 3.431662 3.431662 4.660073 18 H 4.833168 4.405026 3.171686 2.161621 2.951148 19 H 4.250204 2.951148 2.161621 3.171687 4.405027 6 7 8 9 10 6 C 0.000000 7 H 4.827151 0.000000 8 H 2.157486 4.923196 0.000000 9 H 3.414544 2.779842 2.486765 0.000000 10 C 4.280752 1.109403 4.705934 2.805590 0.000000 11 C 3.816757 3.557195 5.369851 4.617361 2.692145 12 H 2.165009 5.378077 4.312421 4.995528 4.617361 13 H 1.089445 5.897543 2.484817 4.312421 5.369851 14 H 4.168900 4.243033 5.897543 5.378077 3.557195 15 S 4.953289 2.429772 5.976277 4.467486 1.780193 16 O 5.988051 3.349754 6.996197 5.371503 2.642857 17 O 5.621498 2.730122 6.600606 5.100269 2.638826 18 H 4.250204 4.377349 5.906170 5.274351 3.383205 19 H 4.833168 1.749908 5.045285 2.977356 1.109724 11 12 13 14 15 11 C 0.000000 12 H 2.805590 0.000000 13 H 4.705934 2.486765 0.000000 14 H 1.109403 2.779841 4.923196 0.000000 15 S 1.780193 4.467485 5.976277 2.429772 0.000000 16 O 2.642857 5.371503 6.996197 3.349753 1.446604 17 O 2.638826 5.100269 6.600606 2.730122 1.445964 18 H 1.109724 2.977356 5.045285 1.749908 2.429831 19 H 3.383206 5.274352 5.906170 4.377349 2.429831 16 17 18 19 16 O 0.000000 17 O 2.490834 0.000000 18 H 2.708736 3.480543 0.000000 19 H 2.708736 3.480543 3.794221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5238011 0.6792205 0.6032811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1472402961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101066455460 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015567 -0.000008915 -0.000321703 2 6 -0.000032199 0.000020415 -0.000052703 3 6 -0.000041269 -0.000010536 0.000198808 4 6 -0.000041269 0.000010462 0.000198822 5 6 -0.000032200 -0.000020401 -0.000052710 6 6 -0.000015568 0.000009021 -0.000321730 7 1 -0.000007786 0.000036922 0.000035640 8 1 0.000009063 0.000003327 -0.000045180 9 1 -0.000002510 0.000001820 -0.000004654 10 6 -0.000035198 -0.000023469 0.000404000 11 6 -0.000035199 0.000023327 0.000404009 12 1 -0.000002510 -0.000001818 -0.000004663 13 1 0.000009062 -0.000003310 -0.000045190 14 1 -0.000007783 -0.000036938 0.000035637 15 16 0.000108170 0.000000001 0.000058725 16 8 -0.000494324 0.000000039 -0.000388266 17 8 0.000654577 0.000000067 -0.000238203 18 1 -0.000008746 0.000012087 0.000069682 19 1 -0.000008746 -0.000012102 0.000069678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654577 RMS 0.000164591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026942927 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 18.81146 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150732 -0.697962 -0.175093 2 6 0 -1.942017 -1.409399 -0.164383 3 6 0 -0.737658 -0.709868 -0.147982 4 6 0 -0.737735 0.709837 -0.147745 5 6 0 -1.942170 1.409244 -0.163913 6 6 0 -3.150808 0.697680 -0.174860 7 1 0 0.674750 -2.114951 0.694123 8 1 0 -4.094237 -1.242612 -0.181588 9 1 0 -1.947558 -2.497789 -0.163985 10 6 0 0.609734 -1.346496 -0.103484 11 6 0 0.609588 1.346596 -0.103034 12 1 0 -1.947828 2.497633 -0.163150 13 1 0 -4.094372 1.242229 -0.181174 14 1 0 0.674521 2.114792 0.694831 15 16 0 1.743966 0.000068 0.159278 16 8 0 2.744443 0.000297 -0.885595 17 8 0 2.175457 -0.000140 1.539410 18 1 0 0.827778 1.906638 -1.035954 19 1 0 0.827984 -1.906202 -1.036591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413256 1.392873 0.000000 4 C 2.793779 2.437568 1.419705 0.000000 5 C 2.429211 2.818644 2.437568 1.392873 0.000000 6 C 1.395642 2.429211 2.793779 2.413256 1.402587 7 H 4.171056 2.842940 2.162937 3.268530 4.472633 8 H 1.089444 2.158742 3.398760 3.883209 3.415267 9 H 2.164978 1.088404 2.158883 3.428237 3.907037 10 C 3.816652 2.553253 1.490886 2.458890 3.756324 11 C 4.280820 3.756324 2.458890 1.490886 2.553253 12 H 3.414521 3.907037 3.428237 2.158883 1.088404 13 H 2.157507 3.415267 3.883209 3.398760 2.158742 14 H 4.827102 4.472633 3.268529 2.162937 2.842940 15 S 4.955514 3.959524 2.599399 2.599399 3.959524 16 O 5.978751 4.946746 3.629522 3.629522 4.946746 17 O 5.638685 4.673598 3.440530 3.440530 4.673598 18 H 4.832552 4.407664 3.175718 2.161498 2.946263 19 H 4.246434 2.946263 2.161498 3.175718 4.407664 6 7 8 9 10 6 C 0.000000 7 H 4.827102 0.000000 8 H 2.157507 4.926569 0.000000 9 H 3.414521 2.785572 2.486768 0.000000 10 C 4.280820 1.109472 4.705767 2.805152 0.000000 11 C 3.816652 3.552748 5.369930 4.617577 2.693092 12 H 2.164978 5.374827 4.312406 4.995423 4.617577 13 H 1.089444 5.897569 2.484841 4.312406 5.369930 14 H 4.171056 4.229743 5.897569 5.374827 3.552748 15 S 4.955514 2.429524 5.978717 4.468908 1.780101 16 O 5.978751 3.354610 6.986272 5.364329 2.642447 17 O 5.638685 2.727464 6.619263 5.112637 2.638800 18 H 4.246434 4.380612 5.905417 5.278428 3.391154 19 H 4.832552 1.749980 5.039806 2.969015 1.109771 11 12 13 14 15 11 C 0.000000 12 H 2.805152 0.000000 13 H 4.705767 2.486768 0.000000 14 H 1.109472 2.785573 4.926569 0.000000 15 S 1.780101 4.468908 5.978717 2.429524 0.000000 16 O 2.642447 5.364329 6.986272 3.354610 1.446621 17 O 2.638800 5.112638 6.619263 2.727464 1.446012 18 H 1.109771 2.969015 5.039806 1.749980 2.429607 19 H 3.391153 5.278427 5.905416 4.380612 2.429607 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.707462 3.476282 0.000000 19 H 2.707462 3.476282 3.812840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243239 0.6787403 0.6028150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1194110435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101149066258 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009183 -0.000008865 -0.000296154 2 6 -0.000027519 0.000020106 -0.000048771 3 6 -0.000038182 -0.000010749 0.000182833 4 6 -0.000038184 0.000010688 0.000182827 5 6 -0.000027514 -0.000020093 -0.000048780 6 6 -0.000009185 0.000008963 -0.000296131 7 1 -0.000007190 0.000035920 0.000031114 8 1 0.000009665 0.000003310 -0.000041514 9 1 -0.000002132 0.000001795 -0.000004305 10 6 -0.000031362 -0.000021251 0.000373561 11 6 -0.000031365 0.000021125 0.000373568 12 1 -0.000002132 -0.000001794 -0.000004299 13 1 0.000009668 -0.000003297 -0.000041508 14 1 -0.000007185 -0.000035929 0.000031094 15 16 0.000098339 -0.000000010 0.000054237 16 8 -0.000467033 0.000000035 -0.000348441 17 8 0.000597218 0.000000078 -0.000232184 18 1 -0.000008363 0.000009614 0.000066428 19 1 -0.000008361 -0.000009646 0.000066424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597218 RMS 0.000151887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029364330 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 19.05583 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151421 -0.697972 -0.184935 2 6 0 -1.942809 -1.409347 -0.166013 3 6 0 -0.738509 -0.709830 -0.141893 4 6 0 -0.738586 0.709798 -0.141656 5 6 0 -1.942962 1.409192 -0.165541 6 6 0 -3.151497 0.697692 -0.184701 7 1 0 0.672200 -2.108172 0.713628 8 1 0 -4.094858 -1.242620 -0.198012 9 1 0 -1.948314 -2.497740 -0.165705 10 6 0 0.608379 -1.346939 -0.091060 11 6 0 0.608233 1.347035 -0.090610 12 1 0 -1.948584 2.497585 -0.164869 13 1 0 -4.094993 1.242243 -0.197596 14 1 0 0.671972 2.108006 0.714332 15 16 0 1.744636 0.000068 0.159837 16 8 0 2.733975 0.000297 -0.895606 17 8 0 2.190815 -0.000138 1.535341 18 1 0 0.826166 1.915895 -1.018291 19 1 0 0.826373 -1.915465 -1.018931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413326 1.392927 0.000000 4 C 2.793826 2.437524 1.419628 0.000000 5 C 2.429175 2.818539 2.437524 1.392927 0.000000 6 C 1.395664 2.429175 2.793826 2.413326 1.402554 7 H 4.173268 2.846120 2.162724 3.265391 4.470331 8 H 1.089443 2.158735 3.398837 3.883256 3.415234 9 H 2.164950 1.088408 2.158893 3.428166 3.906936 10 C 3.816552 2.553052 1.490838 2.459073 3.756480 11 C 4.280882 3.756480 2.459073 1.490838 2.553052 12 H 3.414499 3.906936 3.428166 2.158893 1.088408 13 H 2.157526 3.415234 3.883256 3.398837 2.158735 14 H 4.827062 4.470331 3.265391 2.162724 2.846120 15 S 4.957571 3.961045 2.600193 2.600193 3.961045 16 O 5.969131 4.938797 3.623604 3.623604 4.938797 17 O 5.655600 4.686931 3.449306 3.449306 4.686931 18 H 4.831975 4.410310 3.179734 2.161390 2.941428 19 H 4.242722 2.941428 2.161390 3.179735 4.410310 6 7 8 9 10 6 C 0.000000 7 H 4.827062 0.000000 8 H 2.157526 4.930022 0.000000 9 H 3.414499 2.791430 2.486770 0.000000 10 C 4.280882 1.109537 4.705609 2.804744 0.000000 11 C 3.816552 3.548147 5.370002 4.617778 2.693975 12 H 2.164950 5.371523 4.312392 4.995325 4.617778 13 H 1.089443 5.897604 2.484863 4.312392 5.370002 14 H 4.173268 4.216178 5.897605 5.371524 3.548147 15 S 4.957571 2.429296 5.980972 4.470224 1.780016 16 O 5.969131 3.359493 6.975990 5.356937 2.642063 17 O 5.655600 2.724924 6.637617 5.124837 2.638779 18 H 4.242722 4.383647 5.904706 5.282501 3.399011 19 H 4.831975 1.750048 5.034396 2.960731 1.109814 11 12 13 14 15 11 C 0.000000 12 H 2.804744 0.000000 13 H 4.705609 2.486770 0.000000 14 H 1.109537 2.791430 4.930022 0.000000 15 S 1.780016 4.470224 5.980972 2.429296 0.000000 16 O 2.642063 5.356937 6.975990 3.359493 1.446634 17 O 2.638779 5.124837 6.637617 2.724924 1.446059 18 H 1.109814 2.960731 5.034396 1.750048 2.429396 19 H 3.399011 5.282501 5.904706 4.383647 2.429396 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.706344 3.471957 0.000000 19 H 2.706344 3.471957 3.831360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5248030 0.6782968 0.6023844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0936855826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000121 0.000000 0.000429 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101225036525 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003524 -0.000008765 -0.000270989 2 6 -0.000023177 0.000019822 -0.000044832 3 6 -0.000035270 -0.000011008 0.000167159 4 6 -0.000035270 0.000010946 0.000167168 5 6 -0.000023178 -0.000019810 -0.000044839 6 6 -0.000003525 0.000008855 -0.000271009 7 1 -0.000006601 0.000034854 0.000026625 8 1 0.000010197 0.000003296 -0.000037904 9 1 -0.000001788 0.000001773 -0.000003945 10 6 -0.000027614 -0.000019179 0.000343349 11 6 -0.000027615 0.000019059 0.000343357 12 1 -0.000001788 -0.000001771 -0.000003952 13 1 0.000010196 -0.000003282 -0.000037912 14 1 -0.000006599 -0.000034866 0.000026621 15 16 0.000089338 0.000000005 0.000049831 16 8 -0.000438942 0.000000026 -0.000309762 17 8 0.000541149 0.000000058 -0.000225247 18 1 -0.000007994 0.000007204 0.000063141 19 1 -0.000007995 -0.000007217 0.000063139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541149 RMS 0.000139394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032169306 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 19.30020 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151979 -0.697980 -0.194762 2 6 0 -1.943524 -1.409298 -0.167645 3 6 0 -0.739337 -0.709795 -0.135816 4 6 0 -0.739414 0.709761 -0.135579 5 6 0 -1.943677 1.409144 -0.167174 6 6 0 -3.152054 0.697704 -0.194529 7 1 0 0.669664 -2.101258 0.733121 8 1 0 -4.095301 -1.242628 -0.214404 9 1 0 -1.948994 -2.497695 -0.167426 10 6 0 0.607035 -1.347349 -0.078608 11 6 0 0.606889 1.347441 -0.078158 12 1 0 -1.949265 2.497540 -0.166592 13 1 0 -4.095436 1.242256 -0.213990 14 1 0 0.669436 2.101085 0.733824 15 16 0 1.745248 0.000068 0.160392 16 8 0 2.723326 0.000299 -0.905507 17 8 0 2.206071 -0.000137 1.531108 18 1 0 0.824581 1.925098 -1.000490 19 1 0 0.824789 -1.924674 -1.001134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413390 1.392977 0.000000 4 C 2.793869 2.437483 1.419556 0.000000 5 C 2.429141 2.818442 2.437483 1.392977 0.000000 6 C 1.395685 2.429141 2.793869 2.413390 1.402523 7 H 4.175537 2.849376 2.162523 3.262203 4.467998 8 H 1.089442 2.158729 3.398909 3.883299 3.415203 9 H 2.164923 1.088411 2.158901 3.428100 3.906843 10 C 3.816459 2.552865 1.490794 2.459242 3.756625 11 C 4.280938 3.756625 2.459242 1.490794 2.552865 12 H 3.414479 3.906843 3.428100 2.158901 1.088411 13 H 2.157544 3.415203 3.883299 3.398909 2.158729 14 H 4.827034 4.467998 3.262203 2.162523 2.849376 15 S 4.959459 3.962444 2.600924 2.600924 3.962444 16 O 5.959191 4.930609 3.617554 3.617554 4.930609 17 O 5.672241 4.700068 3.457988 3.457989 4.700069 18 H 4.831435 4.412962 3.183734 2.161295 2.936644 19 H 4.239068 2.936644 2.161295 3.183734 4.412962 6 7 8 9 10 6 C 0.000000 7 H 4.827034 0.000000 8 H 2.157544 4.933553 0.000000 9 H 3.414479 2.797413 2.486772 0.000000 10 C 4.280938 1.109598 4.705462 2.804366 0.000000 11 C 3.816459 3.543394 5.370067 4.617963 2.694790 12 H 2.164923 5.368167 4.312379 4.995236 4.617963 13 H 1.089442 5.897651 2.484884 4.312379 5.370067 14 H 4.175537 4.202344 5.897650 5.368167 3.543394 15 S 4.959459 2.429088 5.983041 4.471432 1.779938 16 O 5.959191 3.364398 6.965355 5.349329 2.641705 17 O 5.672241 2.722507 6.655666 5.136865 2.638766 18 H 4.239068 4.386451 5.904037 5.286569 3.406773 19 H 4.831434 1.750111 5.029058 2.952507 1.109853 11 12 13 14 15 11 C 0.000000 12 H 2.804366 0.000000 13 H 4.705462 2.486772 0.000000 14 H 1.109598 2.797413 4.933553 0.000000 15 S 1.779938 4.471433 5.983041 2.429088 0.000000 16 O 2.641705 5.349329 6.965355 3.364398 1.446644 17 O 2.638766 5.136866 6.655666 2.722506 1.446105 18 H 1.109853 2.952507 5.029058 1.750111 2.429201 19 H 3.406773 5.286569 5.904037 4.386451 2.429201 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.705385 3.467569 0.000000 19 H 2.705385 3.467569 3.849771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252393 0.6778896 0.6019891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0700610559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101294458293 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001468 -0.000008679 -0.000246275 2 6 -0.000019249 0.000019559 -0.000040923 3 6 -0.000032492 -0.000011233 0.000151811 4 6 -0.000032493 0.000011181 0.000151809 5 6 -0.000019244 -0.000019547 -0.000040932 6 6 0.000001466 0.000008762 -0.000246249 7 1 -0.000006020 0.000033733 0.000022206 8 1 0.000010653 0.000003282 -0.000034362 9 1 -0.000001477 0.000001752 -0.000003596 10 6 -0.000023957 -0.000017247 0.000313357 11 6 -0.000023960 0.000017142 0.000313362 12 1 -0.000001475 -0.000001751 -0.000003590 13 1 0.000010655 -0.000003270 -0.000034357 14 1 -0.000006015 -0.000033740 0.000022187 15 16 0.000081210 -0.000000012 0.000045565 16 8 -0.000410086 0.000000026 -0.000272178 17 8 0.000486302 0.000000072 -0.000217474 18 1 -0.000007644 0.000004816 0.000059820 19 1 -0.000007642 -0.000004846 0.000059819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486302 RMS 0.000127106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035463838 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 19.54457 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152404 -0.697988 -0.204576 2 6 0 -1.944163 -1.409254 -0.169280 3 6 0 -0.740144 -0.709764 -0.129750 4 6 0 -0.740221 0.709727 -0.129513 5 6 0 -1.944316 1.409100 -0.168809 6 6 0 -3.152480 0.697715 -0.204343 7 1 0 0.667142 -2.094210 0.752599 8 1 0 -4.095568 -1.242634 -0.230769 9 1 0 -1.949601 -2.497654 -0.169150 10 6 0 0.605703 -1.347725 -0.066131 11 6 0 0.605557 1.347812 -0.065680 12 1 0 -1.949871 2.497499 -0.168314 13 1 0 -4.095702 1.242268 -0.230353 14 1 0 0.666916 2.094031 0.753298 15 16 0 1.745800 0.000068 0.160943 16 8 0 2.712500 0.000300 -0.915294 17 8 0 2.221222 -0.000135 1.526713 18 1 0 0.823022 1.934241 -0.982556 19 1 0 0.823231 -1.933824 -0.983202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413449 1.393022 0.000000 4 C 2.793909 2.437445 1.419491 0.000000 5 C 2.429110 2.818354 2.437445 1.393022 0.000000 6 C 1.395703 2.429110 2.793909 2.413449 1.402495 7 H 4.177865 2.852708 2.162334 3.258965 4.465634 8 H 1.089441 2.158723 3.398974 3.883339 3.415175 9 H 2.164899 1.088414 2.158909 3.428041 3.906757 10 C 3.816372 2.552693 1.490753 2.459397 3.756757 11 C 4.280989 3.756757 2.459397 1.490753 2.552693 12 H 3.414461 3.906757 3.428041 2.158909 1.088414 13 H 2.157561 3.415175 3.883339 3.398974 2.158723 14 H 4.827018 4.465634 3.258966 2.162334 2.852708 15 S 4.961179 3.963719 2.601592 2.601592 3.963719 16 O 5.948934 4.922183 3.611373 3.611373 4.922183 17 O 5.688605 4.713008 3.466574 3.466574 4.713008 18 H 4.830931 4.415619 3.187715 2.161214 2.931913 19 H 4.235472 2.931913 2.161214 3.187715 4.415619 6 7 8 9 10 6 C 0.000000 7 H 4.827018 0.000000 8 H 2.157561 4.937165 0.000000 9 H 3.414461 2.803521 2.486774 0.000000 10 C 4.280989 1.109654 4.705326 2.804020 0.000000 11 C 3.816372 3.538487 5.370125 4.618132 2.695537 12 H 2.164899 5.364759 4.312368 4.995153 4.618132 13 H 1.089441 5.897709 2.484902 4.312368 5.370125 14 H 4.177865 4.188241 5.897709 5.364759 3.538487 15 S 4.961179 2.428901 5.984925 4.472534 1.779868 16 O 5.948935 3.369321 6.954368 5.341505 2.641371 17 O 5.688605 2.720215 6.673409 5.148720 2.638760 18 H 4.235472 4.389018 5.903410 5.290629 3.414434 19 H 4.830931 1.750169 5.023792 2.944348 1.109887 11 12 13 14 15 11 C 0.000000 12 H 2.804020 0.000000 13 H 4.705326 2.486774 0.000000 14 H 1.109654 2.803521 4.937165 0.000000 15 S 1.779868 4.472534 5.984925 2.428901 0.000000 16 O 2.641371 5.341506 6.954368 3.369321 1.446649 17 O 2.638760 5.148720 6.673409 2.720215 1.446151 18 H 1.109887 2.944348 5.023792 1.750169 2.429020 19 H 3.414434 5.290629 5.903410 4.389018 2.429020 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.704585 3.463121 0.000000 19 H 2.704585 3.463121 3.868065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256339 0.6775189 0.6016292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0485399369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101357416625 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005803 -0.000008605 -0.000221885 2 6 -0.000015710 0.000019318 -0.000037012 3 6 -0.000029848 -0.000011441 0.000136721 4 6 -0.000029849 0.000011390 0.000136725 5 6 -0.000015710 -0.000019308 -0.000037017 6 6 0.000005802 0.000008679 -0.000221901 7 1 -0.000005446 0.000032550 0.000017828 8 1 0.000011042 0.000003269 -0.000030872 9 1 -0.000001196 0.000001733 -0.000003245 10 6 -0.000020403 -0.000015490 0.000283562 11 6 -0.000020403 0.000015391 0.000283566 12 1 -0.000001197 -0.000001731 -0.000003252 13 1 0.000011040 -0.000003256 -0.000030876 14 1 -0.000005444 -0.000032558 0.000017824 15 16 0.000073816 0.000000007 0.000041375 16 8 -0.000380377 0.000000016 -0.000235745 17 8 0.000432689 0.000000049 -0.000208717 18 1 -0.000007303 0.000002491 0.000056461 19 1 -0.000007305 -0.000002502 0.000056460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432689 RMS 0.000115009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039369465 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 19.78894 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152698 -0.697995 -0.214375 2 6 0 -1.944725 -1.409214 -0.170917 3 6 0 -0.740928 -0.709735 -0.123694 4 6 0 -0.741005 0.709696 -0.123457 5 6 0 -1.944877 1.409060 -0.170447 6 6 0 -3.152773 0.697726 -0.214143 7 1 0 0.664638 -2.087031 0.772052 8 1 0 -4.095657 -1.242640 -0.247103 9 1 0 -1.950132 -2.497616 -0.170873 10 6 0 0.604383 -1.348066 -0.053630 11 6 0 0.604237 1.348149 -0.053179 12 1 0 -1.950402 2.497462 -0.170039 13 1 0 -4.095792 1.242279 -0.246689 14 1 0 0.664412 2.086844 0.772750 15 16 0 1.746295 0.000067 0.161491 16 8 0 2.701496 0.000301 -0.924967 17 8 0 2.236266 -0.000134 1.522156 18 1 0 0.821489 1.943321 -0.964490 19 1 0 0.821699 -1.942909 -0.965140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413503 1.393064 0.000000 4 C 2.793944 2.437411 1.419431 0.000000 5 C 2.429083 2.818274 2.437411 1.393064 0.000000 6 C 1.395721 2.429083 2.793944 2.413503 1.402469 7 H 4.180252 2.856116 2.162156 3.255679 4.463242 8 H 1.089441 2.158718 3.399033 3.883375 3.415149 9 H 2.164877 1.088416 2.158916 3.427986 3.906680 10 C 3.816292 2.552537 1.490717 2.459538 3.756876 11 C 4.281034 3.756876 2.459538 1.490717 2.552537 12 H 3.414444 3.906680 3.427986 2.158916 1.088416 13 H 2.157576 3.415149 3.883375 3.399033 2.158718 14 H 4.827015 4.463241 3.255679 2.162156 2.856116 15 S 4.962731 3.964870 2.602196 2.602196 3.964870 16 O 5.938362 4.913521 3.605062 3.605062 4.913521 17 O 5.704690 4.725748 3.475060 3.475060 4.725748 18 H 4.830464 4.418278 3.191675 2.161146 2.927238 19 H 4.231937 2.927238 2.161146 3.191675 4.418278 6 7 8 9 10 6 C 0.000000 7 H 4.827015 0.000000 8 H 2.157576 4.940858 0.000000 9 H 3.414444 2.809752 2.486776 0.000000 10 C 4.281034 1.109707 4.705202 2.803704 0.000000 11 C 3.816292 3.533428 5.370177 4.618286 2.696215 12 H 2.164877 5.361301 4.312357 4.995079 4.618286 13 H 1.089441 5.897781 2.484919 4.312357 5.370177 14 H 4.180252 4.173875 5.897781 5.361301 3.533428 15 S 4.962731 2.428733 5.986624 4.473529 1.779804 16 O 5.938362 3.374258 6.943032 5.333469 2.641061 17 O 5.704690 2.718053 6.690841 5.160397 2.638762 18 H 4.231937 4.391345 5.902823 5.294679 3.421992 19 H 4.830464 1.750222 5.018600 2.936257 1.109917 11 12 13 14 15 11 C 0.000000 12 H 2.803704 0.000000 13 H 4.705202 2.486776 0.000000 14 H 1.109707 2.809753 4.940858 0.000000 15 S 1.779804 4.473529 5.986624 2.428733 0.000000 16 O 2.641061 5.333468 6.943032 3.374258 1.446651 17 O 2.638762 5.160398 6.690842 2.718053 1.446196 18 H 1.109917 2.936257 5.018600 1.750222 2.428854 19 H 3.421991 5.294679 5.902822 4.391345 2.428854 16 17 18 19 16 O 0.000000 17 O 2.490954 0.000000 18 H 2.703944 3.458616 0.000000 19 H 2.703944 3.458616 3.886229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259876 0.6771846 0.6013045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0291187243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413989329 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009493 -0.000008533 -0.000197883 2 6 -0.000012553 0.000019102 -0.000033111 3 6 -0.000027339 -0.000011638 0.000121869 4 6 -0.000027340 0.000011596 0.000121875 5 6 -0.000012549 -0.000019092 -0.000033118 6 6 0.000009493 0.000008602 -0.000197864 7 1 -0.000004880 0.000031311 0.000013518 8 1 0.000011357 0.000003258 -0.000027442 9 1 -0.000000948 0.000001715 -0.000002899 10 6 -0.000016936 -0.000013879 0.000253956 11 6 -0.000016939 0.000013794 0.000253963 12 1 -0.000000947 -0.000001715 -0.000002895 13 1 0.000011359 -0.000003248 -0.000027441 14 1 -0.000004876 -0.000031315 0.000013501 15 16 0.000067195 -0.000000014 0.000037264 16 8 -0.000349872 0.000000018 -0.000200375 17 8 0.000380241 0.000000065 -0.000199049 18 1 -0.000006980 0.000000194 0.000053065 19 1 -0.000006978 -0.000000221 0.000053065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380241 RMS 0.000103099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044097865 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 20.03332 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152860 -0.698001 -0.224162 2 6 0 -1.945210 -1.409178 -0.172556 3 6 0 -0.741689 -0.709709 -0.117646 4 6 0 -0.741766 0.709668 -0.117409 5 6 0 -1.945362 1.409025 -0.172085 6 6 0 -3.152936 0.697735 -0.223928 7 1 0 0.662151 -2.079721 0.791477 8 1 0 -4.095571 -1.242645 -0.263413 9 1 0 -1.950588 -2.497583 -0.172598 10 6 0 0.603075 -1.348371 -0.041107 11 6 0 0.602929 1.348450 -0.040657 12 1 0 -1.950859 2.497429 -0.171763 13 1 0 -4.095705 1.242289 -0.262997 14 1 0 0.661926 2.079528 0.792171 15 16 0 1.746730 0.000067 0.162034 16 8 0 2.690317 0.000302 -0.934524 17 8 0 2.251200 -0.000132 1.517438 18 1 0 0.819980 1.952331 -0.946300 19 1 0 0.820191 -1.951926 -0.946952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413551 1.393102 0.000000 4 C 2.793977 2.437381 1.419378 0.000000 5 C 2.429058 2.818202 2.437381 1.393102 0.000000 6 C 1.395736 2.429058 2.793977 2.413551 1.402446 7 H 4.182700 2.859601 2.161991 3.252345 4.460821 8 H 1.089440 2.158713 3.399086 3.883407 3.415126 9 H 2.164858 1.088419 2.158923 3.427938 3.906611 10 C 3.816221 2.552397 1.490684 2.459664 3.756983 11 C 4.281074 3.756983 2.459664 1.490684 2.552397 12 H 3.414430 3.906611 3.427938 2.158923 1.088419 13 H 2.157590 3.415126 3.883407 3.399086 2.158713 14 H 4.827028 4.460821 3.252345 2.161991 2.859601 15 S 4.964114 3.965897 2.602736 2.602736 3.965897 16 O 5.927475 4.904624 3.598621 3.598621 4.904624 17 O 5.720495 4.738285 3.483445 3.483445 4.738285 18 H 4.830031 4.420938 3.195612 2.161092 2.922620 19 H 4.228462 2.922620 2.161092 3.195612 4.420938 6 7 8 9 10 6 C 0.000000 7 H 4.827028 0.000000 8 H 2.157590 4.944634 0.000000 9 H 3.414430 2.816106 2.486778 0.000000 10 C 4.281074 1.109756 4.705090 2.803422 0.000000 11 C 3.816221 3.528217 5.370223 4.618423 2.696822 12 H 2.164858 5.357794 4.312348 4.995012 4.618423 13 H 1.089440 5.897869 2.484934 4.312348 5.370223 14 H 4.182700 4.159250 5.897870 5.357794 3.528217 15 S 4.964114 2.428586 5.988140 4.474416 1.779747 16 O 5.927475 3.379205 6.931347 5.325219 2.640775 17 O 5.720495 2.716025 6.707963 5.171896 2.638774 18 H 4.228462 4.393429 5.902274 5.298716 3.429440 19 H 4.830031 1.750270 5.013484 2.928239 1.109943 11 12 13 14 15 11 C 0.000000 12 H 2.803422 0.000000 13 H 4.705090 2.486778 0.000000 14 H 1.109756 2.816106 4.944634 0.000000 15 S 1.779747 4.474416 5.988140 2.428586 0.000000 16 O 2.640775 5.325219 6.931347 3.379205 1.446649 17 O 2.638774 5.171896 6.707963 2.716025 1.446240 18 H 1.109943 2.928239 5.013484 1.750269 2.428704 19 H 3.429440 5.298716 5.902274 4.393429 2.428704 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.703464 3.454056 0.000000 19 H 2.703464 3.454056 3.904257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5263012 0.6768865 0.6010151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0117984708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000096 0.000000 0.000441 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101464246994 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012542 -0.000008443 -0.000174164 2 6 -0.000009746 0.000018907 -0.000029225 3 6 -0.000024977 -0.000011837 0.000107250 4 6 -0.000024978 0.000011797 0.000107250 5 6 -0.000009746 -0.000018898 -0.000029235 6 6 0.000012541 0.000008501 -0.000174175 7 1 -0.000004325 0.000030009 0.000009251 8 1 0.000011611 0.000003248 -0.000024050 9 1 -0.000000729 0.000001700 -0.000002556 10 6 -0.000013565 -0.000012440 0.000224516 11 6 -0.000013564 0.000012362 0.000224517 12 1 -0.000000731 -0.000001699 -0.000002560 13 1 0.000011610 -0.000003238 -0.000024053 14 1 -0.000004324 -0.000030014 0.000009248 15 16 0.000061299 0.000000011 0.000033135 16 8 -0.000318551 0.000000006 -0.000166047 17 8 0.000328958 0.000000039 -0.000188364 18 1 -0.000006662 -0.000002038 0.000049631 19 1 -0.000006664 0.000002028 0.000049632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328958 RMS 0.000091370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049942869 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 20.27769 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152891 -0.698007 -0.233934 2 6 0 -1.945617 -1.409146 -0.174193 3 6 0 -0.742428 -0.709687 -0.111606 4 6 0 -0.742505 0.709644 -0.111369 5 6 0 -1.945770 1.408993 -0.173723 6 6 0 -3.152966 0.697744 -0.233701 7 1 0 0.659684 -2.072284 0.810866 8 1 0 -4.095308 -1.242648 -0.279695 9 1 0 -1.950970 -2.497553 -0.174320 10 6 0 0.601780 -1.348641 -0.028566 11 6 0 0.601634 1.348716 -0.028115 12 1 0 -1.951240 2.497400 -0.173486 13 1 0 -4.095443 1.242299 -0.279280 14 1 0 0.659460 2.072084 0.811558 15 16 0 1.747107 0.000067 0.162572 16 8 0 2.678965 0.000303 -0.943963 17 8 0 2.266022 -0.000130 1.512558 18 1 0 0.818494 1.961268 -0.927987 19 1 0 0.818706 -1.960869 -0.928643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402425 0.000000 3 C 2.413593 1.393135 0.000000 4 C 2.794005 2.437354 1.419331 0.000000 5 C 2.429036 2.818139 2.437354 1.393135 0.000000 6 C 1.395750 2.429036 2.794005 2.413593 1.402425 7 H 4.185209 2.863161 2.161838 3.248965 4.458374 8 H 1.089440 2.158708 3.399133 3.883435 3.415106 9 H 2.164841 1.088421 2.158929 3.427895 3.906550 10 C 3.816157 2.552273 1.490655 2.459775 3.757077 11 C 4.281108 3.757077 2.459775 1.490655 2.552273 12 H 3.414417 3.906550 3.427895 2.158929 1.088421 13 H 2.157602 3.415106 3.883435 3.399133 2.158708 14 H 4.827056 4.458373 3.248965 2.161838 2.863161 15 S 4.965330 3.966800 2.603211 2.603211 3.966800 16 O 5.916276 4.895493 3.592051 3.592051 4.895493 17 O 5.736016 4.750617 3.491726 3.491726 4.750617 18 H 4.829633 4.423597 3.199525 2.161052 2.918061 19 H 4.225047 2.918061 2.161052 3.199524 4.423596 6 7 8 9 10 6 C 0.000000 7 H 4.827057 0.000000 8 H 2.157602 4.948491 0.000000 9 H 3.414417 2.822580 2.486780 0.000000 10 C 4.281108 1.109800 4.704990 2.803172 0.000000 11 C 3.816157 3.522854 5.370263 4.618544 2.697357 12 H 2.164841 5.354240 4.312339 4.994953 4.618544 13 H 1.089440 5.897975 2.484947 4.312339 5.370263 14 H 4.185209 4.144368 5.897974 5.354240 3.522854 15 S 4.965330 2.428459 5.989471 4.475196 1.779698 16 O 5.916276 3.384159 6.919317 5.316759 2.640511 17 O 5.736016 2.714132 6.724771 5.183213 2.638796 18 H 4.225048 4.395267 5.901764 5.302738 3.436775 19 H 4.829632 1.750312 5.008444 2.920298 1.109963 11 12 13 14 15 11 C 0.000000 12 H 2.803172 0.000000 13 H 4.704990 2.486780 0.000000 14 H 1.109800 2.822581 4.948491 0.000000 15 S 1.779698 4.475196 5.989471 2.428459 0.000000 16 O 2.640511 5.316759 6.919317 3.384159 1.446644 17 O 2.638796 5.183214 6.724771 2.714132 1.446283 18 H 1.109963 2.920298 5.008444 1.750312 2.428570 19 H 3.436775 5.302738 5.901764 4.395267 2.428570 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.703145 3.449446 0.000000 19 H 2.703145 3.449446 3.922137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265751 0.6766246 0.6007609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9965739913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101508252738 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014992 -0.000008392 -0.000150754 2 6 -0.000007349 0.000018735 -0.000025373 3 6 -0.000022729 -0.000011987 0.000092820 4 6 -0.000022731 0.000011957 0.000092827 5 6 -0.000007345 -0.000018728 -0.000025371 6 6 0.000014990 0.000008445 -0.000150739 7 1 -0.000003778 0.000028654 0.000005050 8 1 0.000011794 0.000003238 -0.000020709 9 1 -0.000000542 0.000001687 -0.000002218 10 6 -0.000010270 -0.000011157 0.000195221 11 6 -0.000010272 0.000011092 0.000195226 12 1 -0.000000540 -0.000001686 -0.000002217 13 1 0.000011796 -0.000003230 -0.000020709 14 1 -0.000003773 -0.000028654 0.000005034 15 16 0.000056184 -0.000000016 0.000029181 16 8 -0.000286432 0.000000011 -0.000132715 17 8 0.000278720 0.000000057 -0.000176870 18 1 -0.000006358 -0.000004242 0.000046157 19 1 -0.000006357 0.000004219 0.000046159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286432 RMS 0.000079833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057399718 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 20.52206 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152790 -0.698011 -0.243693 2 6 0 -1.945948 -1.409118 -0.175831 3 6 0 -0.743144 -0.709668 -0.105571 4 6 0 -0.743221 0.709622 -0.105334 5 6 0 -1.946100 1.408966 -0.175360 6 6 0 -3.152866 0.697751 -0.243459 7 1 0 0.657238 -2.064721 0.830214 8 1 0 -4.094870 -1.242651 -0.295954 9 1 0 -1.951277 -2.497527 -0.176042 10 6 0 0.600497 -1.348875 -0.016007 11 6 0 0.600351 1.348945 -0.015557 12 1 0 -1.951547 2.497375 -0.175207 13 1 0 -4.095004 1.242307 -0.295538 14 1 0 0.657015 2.064515 0.830903 15 16 0 1.747425 0.000067 0.163106 16 8 0 2.667441 0.000303 -0.953282 17 8 0 2.280729 -0.000128 1.507517 18 1 0 0.817031 1.970127 -0.909558 19 1 0 0.817244 -1.969735 -0.910216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413630 1.393163 0.000000 4 C 2.794030 2.437331 1.419290 0.000000 5 C 2.429017 2.818084 2.437331 1.393163 0.000000 6 C 1.395762 2.429017 2.794030 2.413630 1.402408 7 H 4.187779 2.866796 2.161697 3.245538 4.455901 8 H 1.089439 2.158705 3.399174 3.883460 3.415089 9 H 2.164826 1.088422 2.158934 3.427858 3.906497 10 C 3.816101 2.552166 1.490630 2.459872 3.757158 11 C 4.281138 3.757158 2.459872 1.490630 2.552166 12 H 3.414406 3.906497 3.427858 2.158934 1.088422 13 H 2.157612 3.415089 3.883460 3.399174 2.158705 14 H 4.827103 4.455901 3.245538 2.161697 2.866796 15 S 4.966378 3.967579 2.603622 2.603622 3.967579 16 O 5.904766 4.886129 3.585354 3.585354 4.886129 17 O 5.751253 4.762742 3.499901 3.499901 4.762741 18 H 4.829267 4.426252 3.203411 2.161026 2.913562 19 H 4.221695 2.913562 2.161026 3.203411 4.426252 6 7 8 9 10 6 C 0.000000 7 H 4.827103 0.000000 8 H 2.157612 4.952432 0.000000 9 H 3.414406 2.829174 2.486782 0.000000 10 C 4.281138 1.109840 4.704904 2.802956 0.000000 11 C 3.816101 3.517340 5.370297 4.618648 2.697820 12 H 2.164826 5.350640 4.312332 4.994903 4.618648 13 H 1.089439 5.898098 2.484959 4.312332 5.370297 14 H 4.187779 4.129236 5.898099 5.350641 3.517340 15 S 4.966378 2.428352 5.990617 4.475869 1.779655 16 O 5.904766 3.389115 6.906944 5.308090 2.640270 17 O 5.751252 2.712380 6.741263 5.194347 2.638830 18 H 4.221695 4.396855 5.901290 5.306742 3.443994 19 H 4.829267 1.750349 5.003482 2.912437 1.109980 11 12 13 14 15 11 C 0.000000 12 H 2.802956 0.000000 13 H 4.704904 2.486782 0.000000 14 H 1.109840 2.829174 4.952432 0.000000 15 S 1.779655 4.475868 5.990617 2.428352 0.000000 16 O 2.640270 5.308090 6.906944 3.389115 1.446635 17 O 2.638830 5.194347 6.741263 2.712380 1.446324 18 H 1.109980 2.912437 5.003482 1.750349 2.428451 19 H 3.443994 5.306742 5.901290 4.396856 2.428451 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.702986 3.444788 0.000000 19 H 2.702986 3.444788 3.939862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268102 0.6763989 0.6005418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9834457838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101546062271 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016835 -0.000008350 -0.000127578 2 6 -0.000005317 0.000018587 -0.000021519 3 6 -0.000020609 -0.000012117 0.000078557 4 6 -0.000020609 0.000012085 0.000078560 5 6 -0.000005318 -0.000018580 -0.000021538 6 6 0.000016835 0.000008393 -0.000127588 7 1 -0.000003239 0.000027237 0.000000889 8 1 0.000011916 0.000003230 -0.000017402 9 1 -0.000000381 0.000001675 -0.000001879 10 6 -0.000007054 -0.000010034 0.000166063 11 6 -0.000007054 0.000009976 0.000166065 12 1 -0.000000383 -0.000001674 -0.000001880 13 1 0.000011915 -0.000003222 -0.000017405 14 1 -0.000003237 -0.000027239 0.000000887 15 16 0.000051801 0.000000012 0.000025298 16 8 -0.000253493 -0.000000002 -0.000100350 17 8 0.000229516 0.000000028 -0.000164467 18 1 -0.000006061 -0.000006379 0.000042642 19 1 -0.000006063 0.000006372 0.000042644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253493 RMS 0.000068502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.067215664 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 20.76644 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001421 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 -2.895689 -0.725469 0.426357 2 6 0 -1.846064 -1.414339 -0.077976 3 6 0 -0.697163 -0.732564 -0.667528 4 6 0 -0.697307 0.732916 -0.667348 5 6 0 -1.846300 1.414199 -0.077294 6 6 0 -2.895775 0.724906 0.426749 7 1 0 0.544793 -2.475325 -0.798070 8 1 0 -3.763262 -1.231870 0.848288 9 1 0 -1.827963 -2.504217 -0.078588 10 6 0 0.429923 -1.421398 -1.023450 11 6 0 0.429296 1.422252 -1.023498 12 1 0 -1.828364 2.504080 -0.077343 13 1 0 -3.763386 1.230963 0.849027 14 1 0 0.544100 2.476039 -0.797583 15 16 0 1.775113 -0.000163 0.359259 16 8 0 3.084037 -0.000025 -0.201793 17 8 0 1.376436 -0.000079 1.724076 18 1 0 1.142523 1.089878 -1.772215 19 1 0 1.142686 -1.088723 -1.772529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352999 0.000000 3 C 2.455636 1.460261 0.000000 4 C 2.855864 2.505535 1.465480 0.000000 5 C 2.435788 2.828538 2.505491 1.460306 0.000000 6 C 1.450375 2.435777 2.855793 2.455682 1.352991 7 H 4.049461 2.713010 2.143994 3.442776 4.622255 8 H 1.089564 2.137033 3.456583 3.944314 3.396046 9 H 2.135171 1.090029 2.182731 3.479088 3.918460 10 C 3.694043 2.464566 1.368026 2.457341 3.757261 11 C 4.215484 3.757328 2.457408 1.367940 2.464488 12 H 3.438442 3.918459 3.479051 2.182754 1.090028 13 H 2.181553 3.396039 3.944249 3.456629 2.137023 14 H 4.855907 4.622311 3.442787 2.143952 2.712993 15 S 4.727257 3.912031 2.775401 2.775642 3.912241 16 O 6.056233 5.130449 3.879561 3.879756 5.130667 17 O 4.523419 3.953736 3.249018 3.249092 3.953624 18 H 4.943315 4.251259 2.815328 2.175576 3.451232 19 H 4.612540 3.451110 2.175528 2.815203 4.251174 6 7 8 9 10 6 C 0.000000 7 H 4.855839 0.000000 8 H 2.181559 4.776611 0.000000 9 H 3.438434 2.479609 2.494664 0.000000 10 C 4.215444 1.083860 4.595881 2.676436 0.000000 11 C 3.693995 3.905798 5.303346 4.626579 2.843650 12 H 2.135167 5.562894 4.307893 5.008298 4.626484 13 H 1.089569 5.916917 2.462833 4.307888 5.303303 14 H 4.049469 4.951364 5.916996 5.562966 3.905646 15 S 4.727312 2.996585 5.694721 4.409553 2.396108 16 O 6.056297 3.595888 7.036022 5.514880 3.120856 17 O 4.523323 3.630385 5.357313 4.448425 3.234956 18 H 4.612646 3.743916 6.026963 4.960815 2.715687 19 H 4.943202 1.797139 5.563946 3.701056 1.086196 11 12 13 14 15 11 C 0.000000 12 H 2.676301 0.000000 13 H 4.595815 2.494654 0.000000 14 H 1.083829 2.479539 4.776607 0.000000 15 S 2.397186 4.409864 5.694779 2.997541 0.000000 16 O 3.121813 5.515225 7.036103 3.596823 1.424100 17 O 3.235624 4.448220 5.357139 3.630800 1.421854 18 H 1.086160 3.701179 5.564060 1.797070 2.476194 19 H 2.715689 4.960748 6.026860 3.743843 2.475772 16 17 18 19 16 O 0.000000 17 O 2.573882 0.000000 18 H 2.724626 3.669710 0.000000 19 H 2.724209 3.669609 2.178602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9900667 0.6994083 0.6533058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4310529346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.014262 0.000013 -0.026961 Rot= 0.999997 0.000019 -0.002410 -0.000002 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.377634764976E-02 A.U. after 20 cycles NFock= 19 Conv=0.81D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=8.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.63D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.89D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.72D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.30D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074469 0.000059661 0.000123040 2 6 0.000041546 -0.000133872 0.000057556 3 6 -0.000234969 -0.000065528 -0.000117038 4 6 -0.000298007 0.000055122 -0.000108613 5 6 0.000048790 0.000132434 0.000045485 6 6 -0.000079689 -0.000059549 0.000125103 7 1 -0.000266054 -0.000152949 -0.000381864 8 1 -0.000000463 0.000009554 0.000014133 9 1 -0.000013817 -0.000009992 0.000025488 10 6 -0.001407786 -0.001559123 -0.002369548 11 6 -0.001327046 0.001545171 -0.002315810 12 1 -0.000014357 0.000010347 0.000025967 13 1 0.000000726 -0.000009870 0.000014140 14 1 -0.000279825 0.000171881 -0.000397141 15 16 0.003896591 0.000022030 0.004230771 16 8 0.000449306 -0.000003011 -0.000403109 17 8 -0.000246507 -0.000006259 0.001002348 18 1 -0.000102193 0.000112319 0.000208620 19 1 -0.000091776 -0.000118368 0.000220472 ------------------------------------------------------------------- Cartesian Forces: Max 0.004230771 RMS 0.000982028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008855 at pt 12 Maximum DWI gradient std dev = 0.095852587 at pt 12 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895527 -0.726222 0.426822 2 6 0 -1.847060 -1.414860 -0.076968 3 6 0 -0.695905 -0.734668 -0.669093 4 6 0 -0.696084 0.735013 -0.668900 5 6 0 -1.847315 1.414723 -0.076332 6 6 0 -2.895625 0.725666 0.427209 7 1 0 0.528094 -2.486186 -0.821414 8 1 0 -3.763488 -1.231528 0.849303 9 1 0 -1.828820 -2.504831 -0.077163 10 6 0 0.418403 -1.429712 -1.036596 11 6 0 0.417928 1.430455 -1.036450 12 1 0 -1.829244 2.504697 -0.075969 13 1 0 -3.763612 1.230626 0.850050 14 1 0 0.527338 2.486931 -0.821133 15 16 0 1.783634 -0.000096 0.368538 16 8 0 3.086115 -0.000038 -0.203472 17 8 0 1.375507 -0.000109 1.728609 18 1 0 1.147631 1.089220 -1.764339 19 1 0 1.147896 -1.088238 -1.764617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351780 0.000000 3 C 2.457528 1.462338 0.000000 4 C 2.858909 2.509399 1.469681 0.000000 5 C 2.436300 2.829583 2.509381 1.462352 0.000000 6 C 1.451888 2.436294 2.858885 2.457543 1.351779 7 H 4.046820 2.709853 2.142240 3.449348 4.627614 8 H 1.089578 2.136418 3.458679 3.947301 3.395757 9 H 2.134318 1.090124 2.183427 3.482791 3.919598 10 C 3.690342 2.460372 1.363754 2.462380 3.761169 11 C 4.215615 3.761196 2.462384 1.363729 2.460366 12 H 3.439272 3.919597 3.482778 2.183438 1.090124 13 H 2.182188 3.395751 3.947278 3.458694 2.136415 14 H 4.857751 4.627691 3.449368 2.142231 2.709859 15 S 4.735526 3.921985 2.786464 2.786694 3.922169 16 O 6.058437 5.133609 3.880742 3.880973 5.133852 17 O 4.523673 3.955574 3.252583 3.252682 3.955520 18 H 4.944102 4.252742 2.815094 2.173646 3.453262 19 H 4.613322 3.453203 2.173657 2.815156 4.252812 6 7 8 9 10 6 C 0.000000 7 H 4.857664 0.000000 8 H 2.182191 4.773169 0.000000 9 H 3.439269 2.471701 2.494509 0.000000 10 C 4.215585 1.083731 4.591743 2.669533 0.000000 11 C 3.690347 3.924087 5.303438 4.631910 2.860167 12 H 2.134317 5.569708 4.307761 5.009528 4.631878 13 H 1.089578 5.918380 2.462154 4.307758 5.303402 14 H 4.046861 4.973117 5.918486 5.569799 3.924077 15 S 4.735571 3.028697 5.702465 4.418390 2.425295 16 O 6.058516 3.620257 7.038605 5.517837 3.139227 17 O 4.523600 3.660779 5.357129 4.449961 3.256711 18 H 4.613347 3.749195 6.027942 4.962160 2.721470 19 H 4.944129 1.796677 5.565501 3.703388 1.085716 11 12 13 14 15 11 C 0.000000 12 H 2.669514 0.000000 13 H 4.591741 2.494503 0.000000 14 H 1.083731 2.471652 4.773196 0.000000 15 S 2.426030 4.418650 5.702496 3.029670 0.000000 16 O 3.139966 5.518216 7.038693 3.621306 1.422551 17 O 3.257149 4.449830 5.356969 3.661412 1.419986 18 H 1.085693 3.703506 5.565548 1.796663 2.477957 19 H 2.721561 4.962266 6.027978 3.749278 2.477612 16 17 18 19 16 O 0.000000 17 O 2.580526 0.000000 18 H 2.716709 3.665958 0.000000 19 H 2.716255 3.665850 2.177458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746600 0.6973568 0.6518160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1208639331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000266 -0.000001 -0.000280 Rot= 1.000000 0.000002 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.319311097593E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.39D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.43D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024150 -0.000086840 0.000163842 2 6 -0.000146121 -0.000159803 0.000197921 3 6 0.000059697 -0.000365414 -0.000339933 4 6 0.000061601 0.000362681 -0.000337228 5 6 -0.000146965 0.000159469 0.000193593 6 6 -0.000024473 0.000087975 0.000161411 7 1 -0.000405198 -0.000214982 -0.000584324 8 1 -0.000002632 0.000010723 0.000024726 9 1 -0.000021111 -0.000013930 0.000035528 10 6 -0.002757065 -0.002273429 -0.003663363 11 6 -0.002748973 0.002266828 -0.003647139 12 1 -0.000021186 0.000013877 0.000034665 13 1 -0.000002745 -0.000010569 0.000024362 14 1 -0.000403567 0.000211467 -0.000582225 15 16 0.006212837 0.000018216 0.006788613 16 8 0.000712688 -0.000001162 -0.000599236 17 8 -0.000327185 -0.000003854 0.001641826 18 1 -0.000006560 0.000078119 0.000243205 19 1 -0.000008892 -0.000079371 0.000243754 ------------------------------------------------------------------- Cartesian Forces: Max 0.006788613 RMS 0.001581239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003112 at pt 14 Maximum DWI gradient std dev = 0.031371779 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.48856 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895427 -0.726853 0.427361 2 6 0 -1.847991 -1.415311 -0.076074 3 6 0 -0.694934 -0.736502 -0.670602 4 6 0 -0.695110 0.736838 -0.670402 5 6 0 -1.848245 1.415172 -0.075451 6 6 0 -2.895526 0.726300 0.427739 7 1 0 0.510687 -2.496826 -0.845970 8 1 0 -3.763630 -1.231208 0.850491 9 1 0 -1.829633 -2.505361 -0.075705 10 6 0 0.407220 -1.437634 -1.049831 11 6 0 0.406773 1.438352 -1.049639 12 1 0 -1.830058 2.505224 -0.074540 13 1 0 -3.763758 1.230312 0.851220 14 1 0 0.509977 2.497534 -0.845614 15 16 0 1.792210 -0.000078 0.377946 16 8 0 3.088143 -0.000040 -0.205097 17 8 0 1.374678 -0.000117 1.733292 18 1 0 1.151732 1.089454 -1.757614 19 1 0 1.151985 -1.088483 -1.757906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350757 0.000000 3 C 2.459225 1.464167 0.000000 4 C 2.861620 2.512789 1.473340 0.000000 5 C 2.436736 2.830484 2.512774 1.464180 0.000000 6 C 1.453153 2.436731 2.861599 2.459239 1.350757 7 H 4.044230 2.706617 2.140799 3.455627 4.632709 8 H 1.089582 2.135905 3.460543 3.949954 3.395497 9 H 2.133561 1.090204 2.184103 3.486067 3.920577 10 C 3.687110 2.456558 1.360200 2.467271 3.764976 11 C 4.215942 3.764995 2.467270 1.360180 2.456560 12 H 3.439947 3.920577 3.486056 2.184113 1.090204 13 H 2.182693 3.395491 3.949934 3.460556 2.135903 14 H 4.859415 4.632770 3.455637 2.140790 2.706634 15 S 4.743899 3.931931 2.797795 2.798006 3.932100 16 O 6.060642 5.136639 3.882106 3.882332 5.136882 17 O 4.524091 3.957547 3.256419 3.256512 3.957503 18 H 4.944955 4.254382 2.815295 2.171910 3.454797 19 H 4.613861 3.454741 2.171919 2.815355 4.254447 6 7 8 9 10 6 C 0.000000 7 H 4.859338 0.000000 8 H 2.182696 4.769650 0.000000 9 H 3.439944 2.463835 2.494323 0.000000 10 C 4.215917 1.083583 4.588009 2.663170 0.000000 11 C 3.687119 3.941816 5.303708 4.637126 2.875987 12 H 2.133560 5.576263 4.307588 5.010585 4.637105 13 H 1.089583 5.919704 2.461521 4.307584 5.303677 14 H 4.044274 4.994360 5.919798 5.576333 3.941803 15 S 4.743940 3.061702 5.710196 4.427187 2.454243 16 O 6.060722 3.645263 7.041082 5.520679 3.157151 17 O 4.524024 3.692239 5.356971 4.451553 3.278445 18 H 4.613886 3.755455 6.028969 4.963875 2.727899 19 H 4.944980 1.796197 5.566631 3.705050 1.085335 11 12 13 14 15 11 C 0.000000 12 H 2.663165 0.000000 13 H 4.588014 2.494319 0.000000 14 H 1.083579 2.463814 4.769686 0.000000 15 S 2.454896 4.427427 5.710221 3.062561 0.000000 16 O 3.157843 5.521060 7.041173 3.646241 1.421050 17 O 3.278832 4.451441 5.356821 3.692793 1.418202 18 H 1.085321 3.705161 5.566677 1.796185 2.481513 19 H 2.727981 4.963974 6.029003 3.755525 2.481204 16 17 18 19 16 O 0.000000 17 O 2.587144 0.000000 18 H 2.710534 3.663781 0.000000 19 H 2.710098 3.663686 2.177937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9594340 0.6952457 0.6503412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8087624342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000299 0.000000 -0.000325 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.239506952545E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.36D-04 Max=4.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=7.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029267 -0.000102897 0.000217325 2 6 -0.000209744 -0.000148054 0.000221444 3 6 0.000078045 -0.000412068 -0.000429184 4 6 0.000079302 0.000409249 -0.000426790 5 6 -0.000209424 0.000147424 0.000217516 6 6 -0.000029601 0.000104035 0.000214584 7 1 -0.000513592 -0.000252934 -0.000738586 8 1 -0.000000882 0.000010621 0.000036557 9 1 -0.000023223 -0.000013022 0.000043076 10 6 -0.003398200 -0.002599735 -0.004498866 11 6 -0.003389107 0.002592086 -0.004484035 12 1 -0.000023208 0.000012952 0.000042363 13 1 -0.000000987 -0.000010420 0.000036059 14 1 -0.000512535 0.000252351 -0.000736833 15 16 0.007650844 0.000014606 0.008418144 16 8 0.000878230 -0.000000659 -0.000692866 17 8 -0.000330204 -0.000003130 0.002123039 18 1 -0.000008112 0.000089278 0.000218585 19 1 -0.000008334 -0.000089684 0.000218468 ------------------------------------------------------------------- Cartesian Forces: Max 0.008418144 RMS 0.001942365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002246 at pt 67 Maximum DWI gradient std dev = 0.016486391 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.73288 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895407 -0.727342 0.427995 2 6 0 -1.848863 -1.415650 -0.075322 3 6 0 -0.694304 -0.738012 -0.672062 4 6 0 -0.694476 0.738341 -0.671855 5 6 0 -1.849115 1.415509 -0.074710 6 6 0 -2.895507 0.726792 0.428365 7 1 0 0.492485 -2.507106 -0.871839 8 1 0 -3.763666 -1.230935 0.851910 9 1 0 -1.830382 -2.505761 -0.074229 10 6 0 0.396359 -1.445045 -1.063271 11 6 0 0.395938 1.445743 -1.063039 12 1 0 -1.830806 2.505622 -0.073087 13 1 0 -3.763797 1.230046 0.852621 14 1 0 0.491806 2.507791 -0.871426 15 16 0 1.800851 -0.000064 0.387502 16 8 0 3.090171 -0.000041 -0.206609 17 8 0 1.374039 -0.000123 1.738227 18 1 0 1.154392 1.090443 -1.752651 19 1 0 1.154643 -1.089477 -1.752951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349945 0.000000 3 C 2.460711 1.465707 0.000000 4 C 2.863912 2.515579 1.476354 0.000000 5 C 2.437057 2.831159 2.515566 1.465718 0.000000 6 C 1.454134 2.437052 2.863894 2.460723 1.349945 7 H 4.041651 2.703262 2.139642 3.461473 4.637393 8 H 1.089580 2.135498 3.462145 3.952194 3.395261 9 H 2.132905 1.090268 2.184723 3.488788 3.921315 10 C 3.684386 2.453147 1.357382 2.471903 3.768577 11 C 4.216447 3.768592 2.471897 1.357366 2.453155 12 H 3.440424 3.921315 3.488778 2.184731 1.090268 13 H 2.183065 3.395255 3.952177 3.462157 2.135497 14 H 4.860842 4.637445 3.461479 2.139636 2.703284 15 S 4.752412 3.941891 2.809456 2.809650 3.942048 16 O 6.062907 5.139576 3.883748 3.883969 5.139818 17 O 4.524790 3.959769 3.260677 3.260763 3.959732 18 H 4.945749 4.255992 2.815776 2.170347 3.455750 19 H 4.614172 3.455702 2.170358 2.815836 4.256056 6 7 8 9 10 6 C 0.000000 7 H 4.860773 0.000000 8 H 2.183068 4.765999 0.000000 9 H 3.440420 2.455992 2.494093 0.000000 10 C 4.216425 1.083448 4.584711 2.657386 0.000000 11 C 3.684397 3.958648 5.304143 4.642050 2.890788 12 H 2.132904 5.582395 4.307369 5.011384 4.642036 13 H 1.089580 5.920811 2.460981 4.307365 5.304117 14 H 4.041695 5.014897 5.920895 5.582453 3.958639 15 S 4.752449 3.095646 5.717917 4.435941 2.483004 16 O 6.062988 3.670951 7.043483 5.523406 3.174670 17 O 4.524728 3.724855 5.356908 4.453261 3.300310 18 H 4.614191 3.762487 6.029911 4.965749 2.734695 19 H 4.945775 1.795685 5.567323 3.705988 1.084934 11 12 13 14 15 11 C 0.000000 12 H 2.657392 0.000000 13 H 4.584721 2.494090 0.000000 14 H 1.083444 2.455988 4.766039 0.000000 15 S 2.483587 4.436163 5.717938 3.096423 0.000000 16 O 3.175320 5.523784 7.043576 3.671880 1.419617 17 O 3.300652 4.453162 5.356768 3.725353 1.416555 18 H 1.084922 3.706086 5.567361 1.795676 2.487442 19 H 2.734768 4.965842 6.029946 3.762549 2.487156 16 17 18 19 16 O 0.000000 17 O 2.593742 0.000000 18 H 2.706778 3.663852 0.000000 19 H 2.706347 3.663762 2.179920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9444179 0.6930477 0.6488833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4937960249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.147815112689E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.05D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041104 -0.000096107 0.000264659 2 6 -0.000243221 -0.000114878 0.000212319 3 6 0.000047528 -0.000398670 -0.000487648 4 6 0.000048874 0.000395856 -0.000485367 5 6 -0.000242526 0.000114177 0.000208919 6 6 -0.000041365 0.000097251 0.000261812 7 1 -0.000576735 -0.000255324 -0.000832072 8 1 0.000001643 0.000009388 0.000046765 9 1 -0.000022903 -0.000010146 0.000046277 10 6 -0.003697560 -0.002623189 -0.004951027 11 6 -0.003689976 0.002617191 -0.004937685 12 1 -0.000022835 0.000010074 0.000045641 13 1 0.000001535 -0.000009175 0.000046212 14 1 -0.000575849 0.000254809 -0.000830377 15 16 0.008390377 0.000011985 0.009308473 16 8 0.000958835 -0.000000343 -0.000689270 17 8 -0.000252959 -0.000002616 0.002438090 18 1 -0.000020749 0.000096155 0.000167181 19 1 -0.000021008 -0.000096438 0.000167097 ------------------------------------------------------------------- Cartesian Forces: Max 0.009308473 RMS 0.002126730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001585 at pt 45 Maximum DWI gradient std dev = 0.011156103 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.97722 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895451 -0.727722 0.428729 2 6 0 -1.849700 -1.415881 -0.074689 3 6 0 -0.693976 -0.739256 -0.673539 4 6 0 -0.694144 0.739578 -0.673326 5 6 0 -1.849949 1.415738 -0.074085 6 6 0 -2.895551 0.727176 0.429092 7 1 0 0.473773 -2.516803 -0.898712 8 1 0 -3.763603 -1.230710 0.853558 9 1 0 -1.831073 -2.506041 -0.072764 10 6 0 0.385752 -1.451871 -1.076914 11 6 0 0.385350 1.452554 -1.076648 12 1 0 -1.831494 2.505900 -0.071642 13 1 0 -3.763737 1.229827 0.854250 14 1 0 0.473118 2.517471 -0.898248 15 16 0 1.809532 -0.000053 0.397188 16 8 0 3.092194 -0.000041 -0.207962 17 8 0 1.373650 -0.000128 1.743413 18 1 0 1.155791 1.091878 -1.749359 19 1 0 1.156041 -1.090915 -1.749665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349291 0.000000 3 C 2.462036 1.467018 0.000000 4 C 2.865876 2.517872 1.478834 0.000000 5 C 2.437277 2.831619 2.517860 1.467027 0.000000 6 C 1.454899 2.437272 2.865860 2.462046 1.349292 7 H 4.039131 2.699920 2.138694 3.466821 4.641613 8 H 1.089571 2.135171 3.463548 3.954110 3.395037 9 H 2.132326 1.090321 2.185281 3.491035 3.921825 10 C 3.682071 2.450101 1.355118 2.476188 3.771897 11 C 4.217039 3.771908 2.476181 1.355106 2.450112 12 H 3.440739 3.921824 3.491026 2.185287 1.090321 13 H 2.183344 3.395032 3.954095 3.463558 2.135170 14 H 4.862037 4.641658 3.466824 2.138690 2.699945 15 S 4.761025 3.951862 2.821423 2.821604 3.952008 16 O 6.065211 5.142439 3.885650 3.885866 5.142678 17 O 4.525815 3.962301 3.265432 3.265511 3.962268 18 H 4.946471 4.257505 2.816394 2.168922 3.456285 19 H 4.614314 3.456245 2.168934 2.816451 4.257565 6 7 8 9 10 6 C 0.000000 7 H 4.861976 0.000000 8 H 2.183347 4.762335 0.000000 9 H 3.440736 2.448391 2.493835 0.000000 10 C 4.217019 1.083320 4.581788 2.652151 0.000000 11 C 3.682083 3.974328 5.304659 4.646589 2.904426 12 H 2.132325 5.588009 4.307121 5.011941 4.646580 13 H 1.089571 5.921706 2.460537 4.307117 5.304636 14 H 4.039173 5.034274 5.921781 5.588058 3.974321 15 S 4.761059 3.130119 5.725611 4.444641 2.511554 16 O 6.065293 3.696939 7.045801 5.526017 3.191820 17 O 4.525758 3.758226 5.357008 4.455148 3.322310 18 H 4.614329 3.769792 6.030757 4.967630 2.741497 19 H 4.946498 1.795207 5.567693 3.706404 1.084541 11 12 13 14 15 11 C 0.000000 12 H 2.652163 0.000000 13 H 4.581800 2.493832 0.000000 14 H 1.083318 2.448397 4.762375 0.000000 15 S 2.512082 4.444847 5.725630 3.130827 0.000000 16 O 3.192437 5.526393 7.045897 3.697826 1.418248 17 O 3.322614 4.455059 5.356878 3.758674 1.415032 18 H 1.084531 3.706489 5.567725 1.795201 2.495467 19 H 2.741561 4.967716 6.030791 3.769847 2.495198 16 17 18 19 16 O 0.000000 17 O 2.600242 0.000000 18 H 2.705152 3.665978 0.000000 19 H 2.704726 3.665893 2.182794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9296490 0.6907663 0.6474488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1778648127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.509407971322E-03 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.64D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.36D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054188 -0.000078533 0.000306607 2 6 -0.000256897 -0.000075635 0.000186698 3 6 -0.000017489 -0.000351956 -0.000533405 4 6 -0.000016148 0.000349249 -0.000531261 5 6 -0.000256064 0.000074951 0.000183743 6 6 -0.000054441 0.000079639 0.000303810 7 1 -0.000601965 -0.000235053 -0.000876142 8 1 0.000004419 0.000007700 0.000055188 9 1 -0.000021393 -0.000006652 0.000046361 10 6 -0.003765133 -0.002455702 -0.005140882 11 6 -0.003758684 0.002450893 -0.005128996 12 1 -0.000021306 0.000006587 0.000045790 13 1 0.000004308 -0.000007494 0.000054621 14 1 -0.000601196 0.000234678 -0.000874554 15 16 0.008636603 0.000009932 0.009672788 16 8 0.000982371 -0.000000153 -0.000616723 17 8 -0.000118336 -0.000002254 0.002630168 18 1 -0.000042124 0.000097323 0.000108144 19 1 -0.000042336 -0.000097522 0.000108045 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672788 RMS 0.002189132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001118 at pt 45 Maximum DWI gradient std dev = 0.008613643 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 1.22156 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895543 -0.728019 0.429574 2 6 0 -1.850519 -1.416015 -0.074156 3 6 0 -0.693945 -0.740274 -0.675099 4 6 0 -0.694110 0.740590 -0.674879 5 6 0 -1.850767 1.415870 -0.073560 6 6 0 -2.895645 0.727475 0.429930 7 1 0 0.454826 -2.525739 -0.926317 8 1 0 -3.763443 -1.230532 0.855442 9 1 0 -1.831713 -2.506213 -0.071330 10 6 0 0.375352 -1.458051 -1.090772 11 6 0 0.374965 1.458722 -1.090476 12 1 0 -1.832130 2.506069 -0.070225 13 1 0 -3.763581 1.229655 0.856116 14 1 0 0.454194 2.526392 -0.925805 15 16 0 1.818229 -0.000043 0.406995 16 8 0 3.094212 -0.000041 -0.209112 17 8 0 1.373577 -0.000133 1.748861 18 1 0 1.156030 1.093489 -1.747688 19 1 0 1.156279 -1.092528 -1.748000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348761 0.000000 3 C 2.463227 1.468136 0.000000 4 C 2.867566 2.519741 1.480864 0.000000 5 C 2.437409 2.831885 2.519731 1.468143 0.000000 6 C 1.455494 2.437404 2.867552 2.463235 1.348762 7 H 4.036733 2.696717 2.137913 3.471625 4.645345 8 H 1.089556 2.134908 3.464784 3.955756 3.394822 9 H 2.131810 1.090364 2.185770 3.492869 3.922129 10 C 3.680102 2.447402 1.353286 2.480067 3.774883 11 C 4.217655 3.774891 2.480059 1.353276 2.447414 12 H 3.440926 3.922129 3.492862 2.185776 1.090364 13 H 2.183556 3.394817 3.955743 3.464792 2.134908 14 H 4.863022 4.645383 3.471626 2.137910 2.696743 15 S 4.769707 3.961842 2.833705 2.833873 3.961978 16 O 6.067540 5.145246 3.887830 3.888040 5.145483 17 O 4.527221 3.965213 3.270785 3.270859 3.965183 18 H 4.947081 4.258834 2.817010 2.167597 3.456510 19 H 4.614321 3.456477 2.167609 2.817064 4.258889 6 7 8 9 10 6 C 0.000000 7 H 4.862969 0.000000 8 H 2.183558 4.758784 0.000000 9 H 3.440923 2.441238 2.493562 0.000000 10 C 4.217638 1.083199 4.579207 2.647459 0.000000 11 C 3.680115 3.988641 5.305196 4.650676 2.916773 12 H 2.131810 5.593045 4.306857 5.012282 4.650671 13 H 1.089556 5.922416 2.460187 4.306853 5.305177 14 H 4.036773 5.052132 5.922481 5.593086 3.988636 15 S 4.769739 3.164763 5.733260 4.453285 2.539879 16 O 6.067622 3.722887 7.048036 5.528527 3.208632 17 O 4.527168 3.792014 5.357337 4.457288 3.344472 18 H 4.614332 3.776924 6.031466 4.969370 2.747973 19 H 4.947108 1.794796 5.567820 3.706456 1.084160 11 12 13 14 15 11 C 0.000000 12 H 2.647474 0.000000 13 H 4.579220 2.493560 0.000000 14 H 1.083196 2.441251 4.758822 0.000000 15 S 2.540359 4.453477 5.733277 3.165411 0.000000 16 O 3.209220 5.528899 7.048134 3.723736 1.416940 17 O 3.344744 4.457206 5.357216 3.792418 1.413619 18 H 1.084152 3.706531 5.567846 1.794792 2.505390 19 H 2.748029 4.969449 6.031499 3.776972 2.505136 16 17 18 19 16 O 0.000000 17 O 2.606577 0.000000 18 H 2.705471 3.670040 0.000000 19 H 2.705049 3.669957 2.186018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9151437 0.6884010 0.6460409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8620634584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.465419364957E-03 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.36D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.24D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063834 -0.000059553 0.000343097 2 6 -0.000260672 -0.000039387 0.000155425 3 6 -0.000099521 -0.000295311 -0.000579529 4 6 -0.000098237 0.000292804 -0.000577511 5 6 -0.000259806 0.000038748 0.000152832 6 6 -0.000064086 0.000060580 0.000340433 7 1 -0.000596716 -0.000200979 -0.000880552 8 1 0.000007193 0.000005947 0.000062047 9 1 -0.000019403 -0.000003388 0.000044369 10 6 -0.003685984 -0.002174222 -0.005146241 11 6 -0.003680463 0.002170384 -0.005135761 12 1 -0.000019307 0.000003321 0.000043858 13 1 0.000007076 -0.000005753 0.000061497 14 1 -0.000596038 0.000200708 -0.000879097 15 16 0.008535701 0.000008236 0.009663481 16 8 0.000968832 -0.000000026 -0.000497439 17 8 0.000055145 -0.000001971 0.002730374 18 1 -0.000064849 0.000090557 0.000049415 19 1 -0.000065031 -0.000090696 0.000049302 ------------------------------------------------------------------- Cartesian Forces: Max 0.009663481 RMS 0.002168330 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= -0.0001922495 Current lowest Hessian eigenvalue = 0.0000551733 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000783 at pt 45 Maximum DWI gradient std dev = 0.007324103 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 1.46590 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895671 -0.728249 0.430543 2 6 0 -1.851339 -1.416067 -0.073711 3 6 0 -0.694224 -0.741104 -0.676809 4 6 0 -0.694386 0.741413 -0.676585 5 6 0 -1.851584 1.415921 -0.073122 6 6 0 -2.895774 0.727709 0.430891 7 1 0 0.435919 -2.533768 -0.954387 8 1 0 -3.763185 -1.230396 0.857582 9 1 0 -1.832310 -2.506294 -0.069937 10 6 0 0.365127 -1.463530 -1.104853 11 6 0 0.364755 1.464191 -1.104529 12 1 0 -1.832725 2.506148 -0.068848 13 1 0 -3.763326 1.229526 0.858238 14 1 0 0.435306 2.534410 -0.953830 15 16 0 1.826918 -0.000036 0.416909 16 8 0 3.096229 -0.000041 -0.210013 17 8 0 1.373890 -0.000136 1.754586 18 1 0 1.155190 1.095025 -1.747594 19 1 0 1.155436 -1.094065 -1.747912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348331 0.000000 3 C 2.464298 1.469087 0.000000 4 C 2.869024 2.521253 1.482517 0.000000 5 C 2.437470 2.831988 2.521245 1.469093 0.000000 6 C 1.455958 2.437466 2.869012 2.464305 1.348331 7 H 4.034529 2.693770 2.137269 3.475856 4.648585 8 H 1.089538 2.134697 3.465873 3.957174 3.394616 9 H 2.131351 1.090399 2.186190 3.494351 3.922263 10 C 3.678434 2.445041 1.351793 2.483496 3.777501 11 C 4.218249 3.777506 2.483487 1.351786 2.445054 12 H 3.441013 3.922262 3.494345 2.186195 1.090399 13 H 2.183720 3.394611 3.957163 3.465880 2.134697 14 H 4.863830 4.648616 3.475856 2.137267 2.693795 15 S 4.778424 3.971830 2.846324 2.846480 3.971957 16 O 6.069883 5.148023 3.890323 3.890528 5.148257 17 O 4.529061 3.968581 3.276861 3.276928 3.968554 18 H 4.947533 4.259893 2.817496 2.166341 3.456518 19 H 4.614212 3.456491 2.166353 2.817545 4.259943 6 7 8 9 10 6 C 0.000000 7 H 4.863785 0.000000 8 H 2.183722 4.755468 0.000000 9 H 3.441010 2.434722 2.493287 0.000000 10 C 4.218235 1.083079 4.576948 2.643319 0.000000 11 C 3.678446 4.001411 5.305711 4.654270 2.927722 12 H 2.131351 5.597471 4.306589 5.012442 4.654267 13 H 1.089538 5.922976 2.459923 4.306585 5.305695 14 H 4.034565 5.068178 5.923032 5.597503 4.001407 15 S 4.778454 3.199239 5.740839 4.461872 2.567958 16 O 6.069965 3.748482 7.050184 5.530952 3.225129 17 O 4.529013 3.825914 5.357956 4.459757 3.366826 18 H 4.614220 3.783472 6.031992 4.970833 2.753819 19 H 4.947559 1.794472 5.567765 3.706294 1.083798 11 12 13 14 15 11 C 0.000000 12 H 2.643336 0.000000 13 H 4.576961 2.493285 0.000000 14 H 1.083077 2.434740 4.755505 0.000000 15 S 2.568395 4.462051 5.740855 3.199832 0.000000 16 O 3.225692 5.531320 7.050283 3.749296 1.415692 17 O 3.367069 4.459681 5.357844 3.826275 1.412309 18 H 1.083791 3.706358 5.567787 1.794470 2.517032 19 H 2.753868 4.970904 6.032023 3.783514 2.516791 16 17 18 19 16 O 0.000000 17 O 2.612681 0.000000 18 H 2.707574 3.675932 0.000000 19 H 2.707157 3.675853 2.189089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9009068 0.6859503 0.6446615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5470476011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141559253535E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.01D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.13D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067936 -0.000042861 0.000374751 2 6 -0.000259912 -0.000011076 0.000123063 3 6 -0.000189967 -0.000239977 -0.000631148 4 6 -0.000188751 0.000237671 -0.000629290 5 6 -0.000259086 0.000010500 0.000120816 6 6 -0.000068203 0.000043792 0.000372262 7 1 -0.000568438 -0.000160394 -0.000854687 8 1 0.000009901 0.000004376 0.000067697 9 1 -0.000017346 -0.000000783 0.000041076 10 6 -0.003514000 -0.001833863 -0.005022434 11 6 -0.003509269 0.001830850 -0.005013298 12 1 -0.000017255 0.000000728 0.000040619 13 1 0.000009785 -0.000004201 0.000067171 14 1 -0.000567833 0.000160226 -0.000853369 15 16 0.008195168 0.000006839 0.009392251 16 8 0.000932904 0.000000044 -0.000349421 17 8 0.000251593 -0.000001757 0.002763315 18 1 -0.000085592 0.000076637 -0.000004633 19 1 -0.000085762 -0.000076752 -0.000004744 ------------------------------------------------------------------- Cartesian Forces: Max 0.009392251 RMS 0.002091903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000543 at pt 45 Maximum DWI gradient std dev = 0.006542599 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 1.71023 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895819 -0.728429 0.431650 2 6 0 -1.852176 -1.416059 -0.073349 3 6 0 -0.694840 -0.741776 -0.678745 4 6 0 -0.694998 0.742079 -0.678516 5 6 0 -1.852418 1.415910 -0.072766 6 6 0 -2.895922 0.727891 0.431991 7 1 0 0.417317 -2.540780 -0.982662 8 1 0 -3.762816 -1.230297 0.860010 9 1 0 -1.832877 -2.506304 -0.068597 10 6 0 0.355060 -1.468264 -1.119157 11 6 0 0.354701 1.468917 -1.118809 12 1 0 -1.833288 2.506156 -0.067523 13 1 0 -3.762961 1.229433 0.860649 14 1 0 0.416723 2.541414 -0.982062 15 16 0 1.835572 -0.000029 0.426916 16 8 0 3.098254 -0.000041 -0.210619 17 8 0 1.374661 -0.000140 1.760610 18 1 0 1.153330 1.096258 -1.749041 19 1 0 1.153573 -1.095298 -1.749364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.465252 1.469894 0.000000 4 C 2.870275 2.522468 1.483855 0.000000 5 C 2.437481 2.831969 2.522461 1.469899 0.000000 6 C 1.456321 2.437478 2.870265 2.465258 1.347981 7 H 4.032588 2.691179 2.136744 3.479499 4.651345 8 H 1.089517 2.134529 3.466828 3.958388 3.394423 9 H 2.130947 1.090427 2.186543 3.495535 3.922265 10 C 3.677034 2.443016 1.350569 2.486444 3.779730 11 C 4.218784 3.779733 2.486435 1.350563 2.443029 12 H 3.441031 3.922265 3.495529 2.186547 1.090427 13 H 2.183849 3.394419 3.958379 3.466834 2.134529 14 H 4.864503 4.651370 3.479498 2.136743 2.691203 15 S 4.787135 3.981820 2.859311 2.859456 3.981939 16 O 6.072230 5.150796 3.893183 3.893383 5.151027 17 O 4.531395 3.972494 3.283795 3.283856 3.972468 18 H 4.947778 4.260603 2.817735 2.165129 3.456384 19 H 4.614000 3.456362 2.165140 2.817780 4.260649 6 7 8 9 10 6 C 0.000000 7 H 4.864464 0.000000 8 H 2.183851 4.752506 0.000000 9 H 3.441028 2.429007 2.493024 0.000000 10 C 4.218773 1.082958 4.575001 2.639748 0.000000 11 C 3.677045 4.012497 5.306169 4.657342 2.937182 12 H 2.130947 5.601275 4.306330 5.012461 4.657341 13 H 1.089517 5.923430 2.459730 4.306327 5.306156 14 H 4.032621 5.082194 5.923477 5.601301 4.012495 15 S 4.787164 3.233230 5.748311 4.470399 2.595761 16 O 6.072313 3.773437 7.052238 5.533315 3.241332 17 O 4.531350 3.859650 5.358921 4.462640 3.389400 18 H 4.614005 3.789076 6.032288 4.971899 2.758761 19 H 4.947802 1.794247 5.567579 3.706049 1.083461 11 12 13 14 15 11 C 0.000000 12 H 2.639766 0.000000 13 H 4.575014 2.493023 0.000000 14 H 1.082956 2.429028 4.752540 0.000000 15 S 2.596160 4.470567 5.748328 3.233772 0.000000 16 O 3.241872 5.533680 7.052340 3.774219 1.414502 17 O 3.389617 4.462570 5.358818 3.859973 1.411092 18 H 1.083455 3.706104 5.567596 1.794247 2.530235 19 H 2.758804 4.971962 6.032317 3.789113 2.530006 16 17 18 19 16 O 0.000000 17 O 2.618496 0.000000 18 H 2.711337 3.683576 0.000000 19 H 2.710924 3.683500 2.191556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8869349 0.6834125 0.6433111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2331428782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232118136535E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.88D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.62D-07 Max=8.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.71D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065768 -0.000029678 0.000402278 2 6 -0.000257696 0.000007484 0.000090937 3 6 -0.000283240 -0.000190850 -0.000688926 4 6 -0.000282109 0.000188789 -0.000687231 5 6 -0.000256934 -0.000007999 0.000088997 6 6 -0.000066042 0.000030495 0.000399989 7 1 -0.000524140 -0.000118875 -0.000807044 8 1 0.000012626 0.000003125 0.000072538 9 1 -0.000015491 0.000000995 0.000036997 10 6 -0.003285313 -0.001474246 -0.004809015 11 6 -0.003281239 0.001471914 -0.004801137 12 1 -0.000015408 -0.000001043 0.000036592 13 1 0.000012511 -0.000002970 0.000072048 14 1 -0.000523602 0.000118786 -0.000805876 15 16 0.007694564 0.000005666 0.008941587 16 8 0.000885107 0.000000082 -0.000186989 17 8 0.000457737 -0.000001586 0.002747826 18 1 -0.000102704 0.000057507 -0.000051731 19 1 -0.000102861 -0.000057597 -0.000051840 ------------------------------------------------------------------- Cartesian Forces: Max 0.008941587 RMS 0.001979717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 45 Maximum DWI gradient std dev = 0.006037918 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.95456 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895970 -0.728571 0.432916 2 6 0 -1.853046 -1.416010 -0.073072 3 6 0 -0.695825 -0.742315 -0.680982 4 6 0 -0.695980 0.742613 -0.680747 5 6 0 -1.853286 1.415860 -0.072494 6 6 0 -2.896074 0.728035 0.433251 7 1 0 0.399269 -2.546704 -1.010889 8 1 0 -3.762319 -1.230227 0.862771 9 1 0 -1.833425 -2.506266 -0.067323 10 6 0 0.345147 -1.472218 -1.133676 11 6 0 0.344800 1.472865 -1.133305 12 1 0 -1.833833 2.506117 -0.066262 13 1 0 -3.762468 1.229367 0.863393 14 1 0 0.398692 2.547331 -1.010249 15 16 0 1.844159 -0.000023 0.436996 16 8 0 3.100296 -0.000041 -0.210883 17 8 0 1.375964 -0.000144 1.766957 18 1 0 1.150500 1.096993 -1.751994 19 1 0 1.150741 -1.096034 -1.752322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347697 0.000000 3 C 2.466089 1.470571 0.000000 4 C 2.871338 2.523435 1.484928 0.000000 5 C 2.437461 2.831871 2.523429 1.470575 0.000000 6 C 1.456605 2.437457 2.871330 2.466093 1.347697 7 H 4.030978 2.689032 2.136326 3.482552 4.653655 8 H 1.089494 2.134395 3.467653 3.959417 3.394247 9 H 2.130597 1.090448 2.186832 3.496468 3.922181 10 C 3.675875 2.441330 1.349560 2.488888 3.781562 11 C 4.219236 3.781563 2.488879 1.349555 2.441342 12 H 3.441005 3.922180 3.496463 2.186835 1.090448 13 H 2.183953 3.394243 3.959410 3.467658 2.134395 14 H 4.865085 4.653676 3.482550 2.136325 2.689054 15 S 4.795791 3.991806 2.872697 2.872832 3.991917 16 O 6.074573 5.153597 3.896473 3.896668 5.153824 17 O 4.534279 3.977045 3.291736 3.291792 3.977022 18 H 4.947771 4.260899 2.817630 2.163942 3.456172 19 H 4.613693 3.456154 2.163953 2.817672 4.260940 6 7 8 9 10 6 C 0.000000 7 H 4.865053 0.000000 8 H 2.183955 4.750003 0.000000 9 H 3.441003 2.424227 2.492787 0.000000 10 C 4.219228 1.082833 4.573362 2.636767 0.000000 11 C 3.675885 4.021802 5.306548 4.659878 2.945083 12 H 2.130597 5.604468 4.306092 5.012383 4.659879 13 H 1.089494 5.923825 2.459594 4.306089 5.306538 14 H 4.031006 5.094035 5.923864 5.604489 4.021799 15 S 4.795819 3.266445 5.755630 4.478863 2.623243 16 O 6.074657 3.797506 7.054189 5.535646 3.257253 17 O 4.534239 3.892985 5.360281 4.466028 3.412221 18 H 4.613695 3.793431 6.032309 4.972465 2.762563 19 H 4.947794 1.794123 5.567305 3.705837 1.083152 11 12 13 14 15 11 C 0.000000 12 H 2.636785 0.000000 13 H 4.573374 2.492786 0.000000 14 H 1.082831 2.424248 4.750033 0.000000 15 S 2.623608 4.479021 5.755648 3.266941 0.000000 16 O 3.257771 5.536007 7.054293 3.798257 1.413375 17 O 3.412414 4.465964 5.360187 3.893271 1.409965 18 H 1.083147 3.705883 5.567318 1.794124 2.544855 19 H 2.762601 4.972522 6.032336 3.793462 2.544638 16 17 18 19 16 O 0.000000 17 O 2.623961 0.000000 18 H 2.716655 3.692906 0.000000 19 H 2.716247 3.692834 2.193028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8732202 0.6807865 0.6419895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9204516066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317021126403E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.80D-07 Max=8.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057369 -0.000020053 0.000426388 2 6 -0.000255776 0.000016687 0.000058652 3 6 -0.000374636 -0.000149563 -0.000750611 4 6 -0.000373604 0.000147780 -0.000749092 5 6 -0.000255092 -0.000017144 0.000056977 6 6 -0.000057636 0.000020746 0.000424314 7 1 -0.000470098 -0.000080354 -0.000745029 8 1 0.000015462 0.000002232 0.000076876 9 1 -0.000014011 0.000001966 0.000032352 10 6 -0.003025250 -0.001123940 -0.004535358 11 6 -0.003021718 0.001122162 -0.004528634 12 1 -0.000013938 -0.000002012 0.000031996 13 1 0.000015348 -0.000002099 0.000076430 14 1 -0.000469621 0.000080320 -0.000744018 15 16 0.007093851 0.000004676 0.008373689 16 8 0.000832685 0.000000100 -0.000021453 17 8 0.000662613 -0.000001441 0.002698040 18 1 -0.000115534 0.000035619 -0.000090705 19 1 -0.000115676 -0.000035682 -0.000090814 ------------------------------------------------------------------- Cartesian Forces: Max 0.008373689 RMS 0.001846364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000241 at pt 45 Maximum DWI gradient std dev = 0.005666544 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.19889 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896102 -0.728683 0.434363 2 6 0 -1.853968 -1.415944 -0.072889 3 6 0 -0.697217 -0.742744 -0.683593 4 6 0 -0.697369 0.743036 -0.683353 5 6 0 -1.854206 1.415793 -0.072317 6 6 0 -2.896207 0.728149 0.434691 7 1 0 0.381997 -2.551508 -1.038823 8 1 0 -3.761668 -1.230177 0.865923 9 1 0 -1.833973 -2.506202 -0.066137 10 6 0 0.335393 -1.475372 -1.148382 11 6 0 0.335057 1.476014 -1.147991 12 1 0 -1.834378 2.506050 -0.065090 13 1 0 -3.761821 1.229321 0.866528 14 1 0 0.381437 2.552129 -1.038146 15 16 0 1.852637 -0.000018 0.447122 16 8 0 3.102368 -0.000041 -0.210757 17 8 0 1.377876 -0.000147 1.773650 18 1 0 1.146752 1.097076 -1.756406 19 1 0 1.146990 -1.096117 -1.756738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347470 0.000000 3 C 2.466803 1.471132 0.000000 4 C 2.872225 2.524200 1.485780 0.000000 5 C 2.437426 2.831737 2.524195 1.471135 0.000000 6 C 1.456832 2.437424 2.872219 2.466806 1.347470 7 H 4.029752 2.687392 2.136005 3.485027 4.655557 8 H 1.089470 2.134291 3.468349 3.960272 3.394092 9 H 2.130303 1.090462 2.187064 3.497195 3.922051 10 C 3.674940 2.439984 1.348724 2.490820 3.783000 11 C 4.219587 3.783001 2.490812 1.348720 2.439994 12 H 3.440961 3.922051 3.497191 2.187066 1.090462 13 H 2.184037 3.394088 3.960267 3.468353 2.134291 14 H 4.865621 4.655573 3.485024 2.136005 2.687412 15 S 4.804335 4.001772 2.886505 2.886630 4.001877 16 O 6.076902 5.156458 3.900260 3.900450 5.156682 17 O 4.537769 3.982337 3.300834 3.300883 3.982315 18 H 4.947477 4.260730 2.817107 2.162769 3.455935 19 H 4.613299 3.455921 2.162780 2.817144 4.260768 6 7 8 9 10 6 C 0.000000 7 H 4.865595 0.000000 8 H 2.184039 4.748046 0.000000 9 H 3.440959 2.420474 2.492586 0.000000 10 C 4.219581 1.082702 4.572030 2.634390 0.000000 11 C 3.674949 4.029274 5.306833 4.661881 2.951386 12 H 2.130303 5.607082 4.305882 5.012252 4.661883 13 H 1.089470 5.924210 2.459498 4.305879 5.306825 14 H 4.029776 5.103637 5.924241 5.607098 4.029272 15 S 4.804362 3.298623 5.762734 4.487258 2.650346 16 O 6.076986 3.820483 7.056023 5.537979 3.272903 17 O 4.537732 3.925713 5.362076 4.470022 3.435307 18 H 4.613299 3.796306 6.032023 4.972458 2.765047 19 H 4.947499 1.794095 5.566979 3.705754 1.082876 11 12 13 14 15 11 C 0.000000 12 H 2.634407 0.000000 13 H 4.572040 2.492586 0.000000 14 H 1.082701 2.420496 4.748072 0.000000 15 S 2.650679 4.487406 5.762752 3.299076 0.000000 16 O 3.273401 5.538337 7.056129 3.821205 1.412315 17 O 3.435478 4.469963 5.361992 3.925965 1.408926 18 H 1.082872 3.705792 5.566989 1.794097 2.560746 19 H 2.765080 4.972509 6.032049 3.796333 2.560541 16 17 18 19 16 O 0.000000 17 O 2.629019 0.000000 18 H 2.723441 3.703864 0.000000 19 H 2.723040 3.703795 2.193194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597520 0.6780733 0.6406959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6089337406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395660202457E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.09D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.79D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043259 -0.000013550 0.000447613 2 6 -0.000255078 0.000018322 0.000025173 3 6 -0.000459690 -0.000116079 -0.000812369 4 6 -0.000458750 0.000114541 -0.000811034 5 6 -0.000254490 -0.000018714 0.000023742 6 6 -0.000043521 0.000014119 0.000445764 7 1 -0.000411761 -0.000047312 -0.000675009 8 1 0.000018489 0.000001679 0.000080888 9 1 -0.000013049 0.000002286 0.000027157 10 6 -0.002752313 -0.000803422 -0.004223855 11 6 -0.002749261 0.000802116 -0.004218186 12 1 -0.000012988 -0.000002320 0.000026849 13 1 0.000018385 -0.000001567 0.000080487 14 1 -0.000411342 0.000047332 -0.000674139 15 16 0.006439154 0.000003861 0.007736445 16 8 0.000780195 0.000000092 0.000138434 17 8 0.000857321 -0.000001328 0.002624287 18 1 -0.000123950 0.000013404 -0.000121074 19 1 -0.000124091 -0.000013460 -0.000121175 ------------------------------------------------------------------- Cartesian Forces: Max 0.007736445 RMS 0.001702691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 33 Maximum DWI gradient std dev = 0.005337344 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.44321 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896193 -0.728774 0.436015 2 6 0 -1.854962 -1.415879 -0.072823 3 6 0 -0.699049 -0.743080 -0.686647 4 6 0 -0.699197 0.743368 -0.686403 5 6 0 -1.855197 1.415726 -0.072256 6 6 0 -2.896298 0.728242 0.436337 7 1 0 0.365684 -2.555202 -1.066234 8 1 0 -3.760828 -1.230138 0.869530 9 1 0 -1.834545 -2.506130 -0.065080 10 6 0 0.325809 -1.477730 -1.163236 11 6 0 0.325484 1.478368 -1.162825 12 1 0 -1.834948 2.505977 -0.064046 13 1 0 -3.760985 1.229287 0.870118 14 1 0 0.365139 2.555820 -1.065523 15 16 0 1.860959 -0.000013 0.457256 16 8 0 3.104483 -0.000041 -0.210197 17 8 0 1.380472 -0.000151 1.780712 18 1 0 1.142147 1.096404 -1.762204 19 1 0 1.142381 -1.095446 -1.762541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.467390 1.471588 0.000000 4 C 2.872945 2.524801 1.486448 0.000000 5 C 2.437395 2.831605 2.524797 1.471590 0.000000 6 C 1.457017 2.437392 2.872940 2.467393 1.347291 7 H 4.028949 2.686297 2.135774 3.486948 4.657100 8 H 1.089447 2.134211 3.468919 3.960964 3.393963 9 H 2.130067 1.090470 2.187245 3.497756 3.921917 10 C 3.674212 2.438973 1.348029 2.492245 3.784061 11 C 4.219830 3.784060 2.492237 1.348026 2.438982 12 H 3.440918 3.921916 3.497752 2.187247 1.090470 13 H 2.184105 3.393960 3.960960 3.468922 2.134211 14 H 4.866155 4.657112 3.486945 2.135773 2.686315 15 S 4.812695 4.011699 2.900742 2.900857 4.011797 16 O 6.079206 5.159414 3.904608 3.904793 5.159636 17 O 4.541912 3.988472 3.311225 3.311269 3.988452 18 H 4.946881 4.260075 2.816120 2.161604 3.455714 19 H 4.612827 3.455704 2.161614 2.816153 4.260108 6 7 8 9 10 6 C 0.000000 7 H 4.866134 0.000000 8 H 2.184106 4.746691 0.000000 9 H 3.440916 2.417793 2.492432 0.000000 10 C 4.219825 1.082564 4.571000 2.632619 0.000000 11 C 3.674219 4.034927 5.307015 4.663367 2.956098 12 H 2.130067 5.609162 4.305709 5.012107 4.663369 13 H 1.089447 5.924628 2.459425 4.305706 5.307010 14 H 4.028970 5.111022 5.924653 5.609174 4.034925 15 S 4.812722 3.329544 5.769547 4.495577 2.677000 16 O 6.079291 3.842222 7.057722 5.540355 3.288294 17 O 4.541879 3.957675 5.364335 4.474731 3.458668 18 H 4.612826 3.797565 6.031416 4.971839 2.766105 19 H 4.946901 1.794155 5.566632 3.705873 1.082635 11 12 13 14 15 11 C 0.000000 12 H 2.632634 0.000000 13 H 4.571009 2.492432 0.000000 14 H 1.082563 2.417814 4.746714 0.000000 15 S 2.677304 4.495717 5.769566 3.329957 0.000000 16 O 3.288773 5.540709 7.057831 3.842917 1.411327 17 O 3.458819 4.474677 5.364259 3.957896 1.407978 18 H 1.082631 3.705905 5.566640 1.794157 2.577756 19 H 2.766134 4.971883 6.031440 3.797589 2.577563 16 17 18 19 16 O 0.000000 17 O 2.633616 0.000000 18 H 2.731608 3.716381 0.000000 19 H 2.731214 3.716316 2.191850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8465173 0.6752762 0.6394288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2984715532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.467860470997E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.66D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024362 -0.000009524 0.000466235 2 6 -0.000255930 0.000014853 -0.000010472 3 6 -0.000534224 -0.000089607 -0.000869648 4 6 -0.000533399 0.000088344 -0.000868492 5 6 -0.000255424 -0.000015191 -0.000011697 6 6 -0.000024600 0.000009972 0.000464612 7 1 -0.000353619 -0.000021003 -0.000602138 8 1 0.000021736 0.000001405 0.000084600 9 1 -0.000012712 0.000002131 0.000021323 10 6 -0.002480365 -0.000526562 -0.003892279 11 6 -0.002477708 0.000525623 -0.003887543 12 1 -0.000012662 -0.000002163 0.000021057 13 1 0.000021637 -0.000001314 0.000084248 14 1 -0.000353253 0.000021048 -0.000601411 15 16 0.005766233 0.000003186 0.007067432 16 8 0.000730428 0.000000073 0.000285880 17 8 0.001034778 -0.000001234 0.002534179 18 1 -0.000128212 -0.000006919 -0.000142895 19 1 -0.000128340 0.000006882 -0.000142992 ------------------------------------------------------------------- Cartesian Forces: Max 0.007067432 RMS 0.001556770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 33 Maximum DWI gradient std dev = 0.005001164 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 2.68752 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896216 -0.728850 0.437899 2 6 0 -1.856046 -1.415831 -0.072904 3 6 0 -0.701343 -0.743341 -0.690200 4 6 0 -0.701487 0.743624 -0.689953 5 6 0 -1.856279 1.415677 -0.072342 6 6 0 -2.896323 0.728320 0.438215 7 1 0 0.350454 -2.557846 -1.092913 8 1 0 -3.759759 -1.230104 0.873657 9 1 0 -1.835176 -2.506067 -0.064213 10 6 0 0.316410 -1.479326 -1.178178 11 6 0 0.316094 1.479961 -1.177750 12 1 0 -1.835577 2.505912 -0.063190 13 1 0 -3.759920 1.229256 0.874230 14 1 0 0.349924 2.558461 -1.092170 15 16 0 1.869074 -0.000008 0.467355 16 8 0 3.106654 -0.000040 -0.209166 17 8 0 1.383818 -0.000154 1.788159 18 1 0 1.136760 1.094942 -1.769285 19 1 0 1.136990 -1.093983 -1.769626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347151 0.000000 3 C 2.467851 1.471950 0.000000 4 C 2.873511 2.525272 1.486965 0.000000 5 C 2.437378 2.831508 2.525269 1.471952 0.000000 6 C 1.457170 2.437376 2.873507 2.467853 1.347152 7 H 4.028582 2.685751 2.135622 3.488361 4.658339 8 H 1.089425 2.134151 3.469366 3.961503 3.393863 9 H 2.129888 1.090471 2.187383 3.498184 3.921809 10 C 3.673675 2.438283 1.347448 2.493188 3.784771 11 C 4.219965 3.784770 2.493181 1.347446 2.438292 12 H 3.440892 3.921809 3.498181 2.187384 1.090471 13 H 2.184159 3.393860 3.961500 3.469369 2.134151 14 H 4.866719 4.658348 3.488358 2.135622 2.685767 15 S 4.820795 4.021560 2.915393 2.915499 4.021653 16 O 6.081472 5.162501 3.909569 3.909749 5.162720 17 O 4.546745 3.995549 3.323023 3.323062 3.995531 18 H 4.945986 4.258940 2.814663 2.160448 3.455542 19 H 4.612292 3.455534 2.160458 2.814693 4.258970 6 7 8 9 10 6 C 0.000000 7 H 4.866703 0.000000 8 H 2.184160 4.745961 0.000000 9 H 3.440890 2.416171 2.492329 0.000000 10 C 4.219962 1.082421 4.570262 2.631433 0.000000 11 C 3.673680 4.038844 5.307099 4.664370 2.959286 12 H 2.129888 5.610767 4.305575 5.011979 4.664372 13 H 1.089425 5.925114 2.459360 4.305573 5.307096 14 H 4.028600 5.116308 5.925133 5.610776 4.038842 15 S 4.820821 3.359044 5.775983 4.503816 2.703132 16 O 6.081557 3.862644 7.059263 5.542821 3.303442 17 O 4.546716 3.988760 5.367073 4.480268 3.482307 18 H 4.612290 3.797186 6.030496 4.970608 2.765725 19 H 4.946005 1.794289 5.566294 3.706236 1.082429 11 12 13 14 15 11 C 0.000000 12 H 2.631446 0.000000 13 H 4.570270 2.492329 0.000000 14 H 1.082420 2.416191 4.745981 0.000000 15 S 2.703410 4.503949 5.776003 3.359420 0.000000 16 O 3.303904 5.543172 7.059374 3.863313 1.410420 17 O 3.482440 4.480219 5.367006 3.988953 1.407124 18 H 1.082426 3.706263 5.566299 1.794292 2.595719 19 H 2.765750 4.970646 6.030518 3.797206 2.595537 16 17 18 19 16 O 0.000000 17 O 2.637702 0.000000 18 H 2.741066 3.730373 0.000000 19 H 2.740679 3.730311 2.188925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334999 0.6724023 0.6381861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9888817710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000420 0.000000 -0.000623 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533753518954E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001865 -0.000007285 0.000482171 2 6 -0.000258164 0.000008866 -0.000048692 3 6 -0.000594828 -0.000069046 -0.000918114 4 6 -0.000594093 0.000068015 -0.000917134 5 6 -0.000257748 -0.000009144 -0.000049727 6 6 -0.000002083 0.000007622 0.000480767 7 1 -0.000299094 -0.000001638 -0.000530458 8 1 0.000025165 0.000001335 0.000087913 9 1 -0.000013057 0.000001707 0.000014781 10 6 -0.002219613 -0.000301234 -0.003554823 11 6 -0.002217322 0.000300599 -0.003550914 12 1 -0.000013019 -0.000001730 0.000014554 13 1 0.000025078 -0.000001262 0.000087608 14 1 -0.000298777 0.000001705 -0.000529854 15 16 0.005102837 0.000002638 0.006396191 16 8 0.000684673 0.000000041 0.000415900 17 8 0.001189676 -0.000001159 0.002433191 18 1 -0.000128821 -0.000023650 -0.000156636 19 1 -0.000128944 0.000023620 -0.000156724 ------------------------------------------------------------------- Cartesian Forces: Max 0.006396191 RMS 0.001414471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 33 Maximum DWI gradient std dev = 0.004638462 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 2.93183 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896145 -0.728916 0.440038 2 6 0 -1.857239 -1.415810 -0.073172 3 6 0 -0.704103 -0.743539 -0.694293 4 6 0 -0.704245 0.743818 -0.694042 5 6 0 -1.857471 1.415654 -0.072614 6 6 0 -2.896253 0.728387 0.440348 7 1 0 0.336364 -2.559541 -1.118682 8 1 0 -3.758420 -1.230069 0.878367 9 1 0 -1.835908 -2.506025 -0.063616 10 6 0 0.307207 -1.480226 -1.193139 11 6 0 0.306901 1.480858 -1.192695 12 1 0 -1.836307 2.505868 -0.062604 13 1 0 -3.758585 1.229225 0.878924 14 1 0 0.335849 2.560156 -1.117911 15 16 0 1.876928 -0.000004 0.477370 16 8 0 3.108894 -0.000040 -0.207635 17 8 0 1.387968 -0.000158 1.795999 18 1 0 1.130687 1.092727 -1.777506 19 1 0 1.130913 -1.091768 -1.777852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347046 0.000000 3 C 2.468191 1.472230 0.000000 4 C 2.873936 2.525642 1.487357 0.000000 5 C 2.437383 2.831464 2.525640 1.472232 0.000000 6 C 1.457303 2.437382 2.873934 2.468193 1.347046 7 H 4.028636 2.685723 2.135543 3.489322 4.659329 8 H 1.089406 2.134107 3.469700 3.961904 3.393792 9 H 2.129762 1.090466 2.187485 3.498511 3.921749 10 C 3.673309 2.437889 1.346961 2.493694 3.785173 11 C 4.220002 3.785171 2.493687 1.346959 2.437896 12 H 3.440892 3.921748 3.498509 2.187487 1.090465 13 H 2.184202 3.393790 3.961902 3.469702 2.134107 14 H 4.867338 4.659336 3.489319 2.135542 2.685737 15 S 4.828554 4.031328 2.930420 2.930518 4.031415 16 O 6.083686 5.165749 3.915172 3.915348 5.165966 17 O 4.552290 4.003653 3.336305 3.336339 4.003637 18 H 4.944822 4.257372 2.812771 2.159307 3.455435 19 H 4.611712 3.455429 2.159316 2.812797 4.257398 6 7 8 9 10 6 C 0.000000 7 H 4.867325 0.000000 8 H 2.184203 4.745835 0.000000 9 H 3.440891 2.415532 2.492277 0.000000 10 C 4.220001 1.082273 4.569796 2.630785 0.000000 11 C 3.673314 4.041185 5.307095 4.664942 2.961085 12 H 2.129762 5.611967 4.305482 5.011893 4.664945 13 H 1.089406 5.925688 2.459294 4.305480 5.307093 14 H 4.028651 5.119697 5.925704 5.611973 4.041183 15 S 4.828579 3.387027 5.781955 4.511979 2.728677 16 O 6.083771 3.881749 7.060621 5.545427 3.318375 17 O 4.552264 4.018915 5.370292 4.486748 3.506221 18 H 4.611710 3.795268 6.029296 4.968815 2.763999 19 H 4.944839 1.794483 5.565986 3.706852 1.082257 11 12 13 14 15 11 C 0.000000 12 H 2.630796 0.000000 13 H 4.569803 2.492277 0.000000 14 H 1.082272 2.415549 4.745852 0.000000 15 S 2.728930 4.512104 5.781976 3.387369 0.000000 16 O 3.318821 5.545775 7.060734 3.882394 1.409600 17 O 3.506338 4.486705 5.370233 4.019083 1.406365 18 H 1.082254 3.706873 5.565989 1.794486 2.614461 19 H 2.764021 4.968848 6.029316 3.795286 2.614290 16 17 18 19 16 O 0.000000 17 O 2.641237 0.000000 18 H 2.751716 3.745735 0.000000 19 H 2.751338 3.745677 2.184495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206806 0.6694615 0.6369646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6799294932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000407 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.593672302330E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022848 -0.000006255 0.000494943 2 6 -0.000261351 0.000002573 -0.000088932 3 6 -0.000639239 -0.000053254 -0.000954369 4 6 -0.000638609 0.000052453 -0.000953546 5 6 -0.000261010 -0.000002799 -0.000089813 6 6 0.000022658 0.000006493 0.000493747 7 1 -0.000250467 0.000011323 -0.000462833 8 1 0.000028690 0.000001394 0.000090625 9 1 -0.000014065 0.000001178 0.000007580 10 6 -0.001977265 -0.000129776 -0.003222736 11 6 -0.001975286 0.000129369 -0.003219543 12 1 -0.000014037 -0.000001197 0.000007388 13 1 0.000028610 -0.000001338 0.000090367 14 1 -0.000250195 -0.000011250 -0.000462341 15 16 0.004470004 0.000002195 0.005745596 16 8 0.000643135 0.000000004 0.000525159 17 8 0.001318469 -0.000001097 0.002325229 18 1 -0.000126389 -0.000035747 -0.000163219 19 1 -0.000126499 0.000035730 -0.000163301 ------------------------------------------------------------------- Cartesian Forces: Max 0.005745596 RMS 0.001279857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004251954 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.17613 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895953 -0.728974 0.442451 2 6 0 -1.858559 -1.415819 -0.073671 3 6 0 -0.707319 -0.743687 -0.698944 4 6 0 -0.707458 0.743964 -0.698689 5 6 0 -1.858790 1.415663 -0.073117 6 6 0 -2.896062 0.728446 0.442755 7 1 0 0.323396 -2.560427 -1.143404 8 1 0 -3.756769 -1.230032 0.883704 9 1 0 -1.836789 -2.506009 -0.063386 10 6 0 0.298207 -1.480529 -1.208042 11 6 0 0.297909 1.481160 -1.207584 12 1 0 -1.837187 2.505852 -0.062384 13 1 0 -3.756937 1.229190 0.884248 14 1 0 0.322895 2.561041 -1.142607 15 16 0 1.884472 -0.000001 0.487255 16 8 0 3.111211 -0.000040 -0.205589 17 8 0 1.392958 -0.000162 1.804230 18 1 0 1.124038 1.089868 -1.786698 19 1 0 1.124259 -1.088909 -1.787048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346969 0.000000 3 C 2.468424 1.472441 0.000000 4 C 2.874240 2.525935 1.487652 0.000000 5 C 2.437413 2.831482 2.525933 1.472442 0.000000 6 C 1.457419 2.437412 2.874239 2.468425 1.346969 7 H 4.029066 2.686147 2.135524 3.489904 4.660123 8 H 1.089389 2.134077 3.469935 3.962187 3.393749 9 H 2.129684 1.090455 2.187559 3.498760 3.921746 10 C 3.673094 2.437750 1.346551 2.493827 3.785316 11 C 4.219960 3.785314 2.493821 1.346549 2.437756 12 H 3.440921 3.921745 3.498759 2.187560 1.090455 13 H 2.184235 3.393747 3.962185 3.469937 2.134077 14 H 4.868017 4.660127 3.489901 2.135523 2.686159 15 S 4.835894 4.040973 2.945763 2.945852 4.041055 16 O 6.085830 5.169183 3.921426 3.921597 5.169398 17 O 4.558549 4.012850 3.351101 3.351131 4.012836 18 H 4.943442 4.255445 2.810516 2.158191 3.455396 19 H 4.611108 3.455392 2.158199 2.810539 4.255469 6 7 8 9 10 6 C 0.000000 7 H 4.868007 0.000000 8 H 2.184236 4.746248 0.000000 9 H 3.440920 2.415741 2.492272 0.000000 10 C 4.219959 1.082124 4.569571 2.630600 0.000000 11 C 3.673098 4.042177 5.307020 4.665152 2.961690 12 H 2.129684 5.612834 4.305427 5.011860 4.665155 13 H 1.089389 5.926356 2.459222 4.305425 5.307019 14 H 4.029077 5.121469 5.926367 5.612838 4.042176 15 S 4.835919 3.413472 5.787378 4.520074 2.753586 16 O 6.085916 3.899614 7.061769 5.548226 3.333130 17 O 4.558528 4.048144 5.373978 4.494277 3.530404 18 H 4.611105 3.792032 6.027873 4.966552 2.761120 19 H 4.943458 1.794721 5.565722 3.707693 1.082117 11 12 13 14 15 11 C 0.000000 12 H 2.630610 0.000000 13 H 4.569576 2.492272 0.000000 14 H 1.082123 2.415757 4.746262 0.000000 15 S 2.753816 4.520193 5.787401 3.413782 0.000000 16 O 3.333560 5.548571 7.061885 3.900237 1.408872 17 O 3.530506 4.494239 5.373928 4.048289 1.405706 18 H 1.082114 3.707710 5.565724 1.794724 2.633806 19 H 2.761138 4.966581 6.027891 3.792047 2.633647 16 17 18 19 16 O 0.000000 17 O 2.644195 0.000000 18 H 2.763452 3.762346 0.000000 19 H 2.763083 3.762293 2.178777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080367 0.6664663 0.6357605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3713372619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648066071500E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.40D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048312 -0.000006011 0.000503737 2 6 -0.000264847 -0.000002461 -0.000129719 3 6 -0.000666748 -0.000041237 -0.000976390 4 6 -0.000666208 0.000040627 -0.000975717 5 6 -0.000264580 0.000002290 -0.000130463 6 6 0.000048149 0.000006167 0.000502734 7 1 -0.000208913 0.000018899 -0.000401064 8 1 0.000032170 0.000001523 0.000092505 9 1 -0.000015622 0.000000676 -0.000000048 10 6 -0.001757640 -0.000009489 -0.002904614 11 6 -0.001755950 0.000009261 -0.002902030 12 1 -0.000015603 -0.000000689 -0.000000209 13 1 0.000032101 -0.000001481 0.000092290 14 1 -0.000208684 -0.000018824 -0.000400668 15 16 0.003882874 0.000001843 0.005132649 16 8 0.000605242 -0.000000036 0.000611837 17 8 0.001419340 -0.000001046 0.002213025 18 1 -0.000121646 -0.000042923 -0.000163890 19 1 -0.000121747 0.000042912 -0.000163964 ------------------------------------------------------------------- Cartesian Forces: Max 0.005132649 RMS 0.001155484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003861141 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.42044 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895617 -0.729026 0.445148 2 6 0 -1.860019 -1.415858 -0.074442 3 6 0 -0.710959 -0.743798 -0.704150 4 6 0 -0.711095 0.744072 -0.703892 5 6 0 -1.860248 1.415701 -0.073892 6 6 0 -2.895726 0.728498 0.445448 7 1 0 0.311468 -2.560667 -1.166987 8 1 0 -3.754773 -1.229990 0.889693 9 1 0 -1.837870 -2.506021 -0.063619 10 6 0 0.289406 -1.480358 -1.222813 11 6 0 0.289116 1.480988 -1.222343 12 1 0 -1.838266 2.505863 -0.062627 13 1 0 -3.754945 1.229150 0.890224 14 1 0 0.310979 2.561282 -1.166167 15 16 0 1.891667 0.000003 0.496967 16 8 0 3.113611 -0.000041 -0.203030 17 8 0 1.398805 -0.000166 1.812842 18 1 0 1.116929 1.086530 -1.796674 19 1 0 1.117145 -1.085570 -1.797028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468569 1.472594 0.000000 4 C 2.874446 2.526169 1.487870 0.000000 5 C 2.437466 2.831559 2.526168 1.472595 0.000000 6 C 1.457524 2.437466 2.874445 2.468569 1.346914 7 H 4.029799 2.686931 2.135554 3.490185 4.660763 8 H 1.089374 2.134057 3.470089 3.962374 3.393730 9 H 2.129644 1.090442 2.187610 3.498953 3.921799 10 C 3.673004 2.437815 1.346203 2.493666 3.785259 11 C 4.219859 3.785257 2.493661 1.346202 2.437820 12 H 3.440978 3.921799 3.498952 2.187611 1.090442 13 H 2.184260 3.393729 3.962373 3.470091 2.134057 14 H 4.868749 4.660766 3.490182 2.135553 2.686940 15 S 4.842752 4.050470 2.961348 2.961430 4.050548 16 O 6.087887 5.172820 3.928312 3.928478 5.173033 17 O 4.565510 4.023178 3.367394 3.367420 4.023166 18 H 4.941916 4.253263 2.808004 2.157110 3.455418 19 H 4.610502 3.455415 2.157118 2.808024 4.253283 6 7 8 9 10 6 C 0.000000 7 H 4.868742 0.000000 8 H 2.184260 4.747099 0.000000 9 H 3.440977 2.416622 2.492304 0.000000 10 C 4.219858 1.081976 4.569546 2.630783 0.000000 11 C 3.673008 4.042096 5.306895 4.665077 2.961346 12 H 2.129645 5.613438 4.305405 5.011884 4.665080 13 H 1.089374 5.927103 2.459140 4.305403 5.306895 14 H 4.029809 5.121949 5.927112 5.613441 4.042094 15 S 4.842777 3.438429 5.792184 4.528118 2.777832 16 O 6.087973 3.916379 7.062685 5.551264 3.347750 17 O 4.565492 4.076500 5.378107 4.502941 3.554847 18 H 4.610499 3.787785 6.026302 4.963944 2.757358 19 H 4.941930 1.794987 5.565511 3.708706 1.082004 11 12 13 14 15 11 C 0.000000 12 H 2.630791 0.000000 13 H 4.569551 2.492304 0.000000 14 H 1.081975 2.416636 4.747111 0.000000 15 S 2.778041 4.528231 5.792208 3.438712 0.000000 16 O 3.348166 5.551608 7.062802 3.916982 1.408241 17 O 3.554936 4.502909 5.378065 4.076626 1.405148 18 H 1.082002 3.708720 5.565512 1.794990 2.653592 19 H 2.757374 4.963969 6.026318 3.787798 2.653443 16 17 18 19 16 O 0.000000 17 O 2.646564 0.000000 18 H 2.776162 3.780075 0.000000 19 H 2.775802 3.780026 2.172100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955443 0.6634310 0.6345691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0628212887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000000 -0.000604 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697435956448E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073049 -0.000006263 0.000507593 2 6 -0.000267928 -0.000005451 -0.000168855 3 6 -0.000678202 -0.000032113 -0.000983638 4 6 -0.000677749 0.000031670 -0.000983092 5 6 -0.000267721 0.000005328 -0.000169483 6 6 0.000072912 0.000006353 0.000506763 7 1 -0.000174633 0.000022302 -0.000346039 8 1 0.000035443 0.000001678 0.000093335 9 1 -0.000017534 0.000000281 -0.000007702 10 6 -0.001562587 0.000066261 -0.002606653 11 6 -0.001561155 -0.000066357 -0.002604580 12 1 -0.000017521 -0.000000290 -0.000007836 13 1 0.000035384 -0.000001648 0.000093160 14 1 -0.000174440 -0.000022232 -0.000345724 15 16 0.003351323 0.000001567 0.004568966 16 8 0.000570004 -0.000000078 0.000675458 17 8 0.001492039 -0.000001005 0.002098561 18 1 -0.000115298 -0.000045574 -0.000160084 19 1 -0.000115388 0.000045570 -0.000160150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004568966 RMS 0.001042681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003489602 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.66475 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895118 -0.729073 0.448128 2 6 0 -1.861625 -1.415920 -0.075518 3 6 0 -0.714981 -0.743879 -0.709885 4 6 0 -0.715114 0.744151 -0.709625 5 6 0 -1.861853 1.415762 -0.074971 6 6 0 -2.895228 0.728546 0.448424 7 1 0 0.300449 -2.560431 -1.189383 8 1 0 -3.752411 -1.229946 0.896330 9 1 0 -1.839193 -2.506058 -0.064400 10 6 0 0.280794 -1.479843 -1.237386 11 6 0 0.280512 1.480473 -1.236904 12 1 0 -1.839589 2.505899 -0.063416 13 1 0 -3.752586 1.229107 0.896850 14 1 0 0.299972 2.561047 -1.188543 15 16 0 1.898486 0.000006 0.506474 16 8 0 3.116091 -0.000041 -0.199979 17 8 0 1.405501 -0.000170 1.821813 18 1 0 1.109474 1.082906 -1.807252 19 1 0 1.109685 -1.081945 -1.807609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468646 1.472703 0.000000 4 C 2.874578 2.526358 1.488030 0.000000 5 C 2.437537 2.831682 2.526357 1.472704 0.000000 6 C 1.457619 2.437536 2.874577 2.468647 1.346875 7 H 4.030752 2.687967 2.135621 3.490243 4.661284 8 H 1.089362 2.134045 3.470184 3.962490 3.393730 9 H 2.129633 1.090426 2.187643 3.499104 3.921900 10 C 3.673014 2.438028 1.345908 2.493294 3.785059 11 C 4.219722 3.785057 2.493290 1.345906 2.438033 12 H 3.441055 3.921899 3.499103 2.187644 1.090426 13 H 2.184278 3.393729 3.962489 3.470184 2.134045 14 H 4.869515 4.661286 3.490240 2.135620 2.687975 15 S 4.849082 4.059802 2.977096 2.977172 4.059876 16 O 6.089841 5.176665 3.935786 3.935949 5.176877 17 O 4.573142 4.034640 3.385121 3.385144 4.034632 18 H 4.940320 4.250936 2.805350 2.156075 3.455485 19 H 4.609915 3.455483 2.156082 2.805367 4.250954 6 7 8 9 10 6 C 0.000000 7 H 4.869510 0.000000 8 H 2.184279 4.748269 0.000000 9 H 3.441055 2.417977 2.492361 0.000000 10 C 4.219722 1.081832 4.569676 2.631228 0.000000 11 C 3.673016 4.041232 5.306744 4.664799 2.960316 12 H 2.129634 5.613845 4.305408 5.011957 4.664801 13 H 1.089362 5.927905 2.459053 4.305407 5.306744 14 H 4.030760 5.121478 5.927911 5.613847 4.041231 15 S 4.849107 3.462006 5.796327 4.536132 2.801415 16 O 6.089928 3.932220 7.063348 5.554579 3.362282 17 O 4.573127 4.104068 5.382650 4.512794 3.579539 18 H 4.609911 3.782880 6.024663 4.961132 2.753024 19 H 4.940333 1.795268 5.565354 3.709819 1.081914 11 12 13 14 15 11 C 0.000000 12 H 2.631235 0.000000 13 H 4.569679 2.492362 0.000000 14 H 1.081831 2.417989 4.748279 0.000000 15 S 2.801605 4.536241 5.796352 3.462263 0.000000 16 O 3.362685 5.554921 7.063467 3.932806 1.407707 17 O 3.579617 4.512768 5.382615 4.104178 1.404689 18 H 1.081912 3.709830 5.565354 1.795271 2.673675 19 H 2.753038 4.961154 6.024677 3.782891 2.673538 16 17 18 19 16 O 0.000000 17 O 2.648351 0.000000 18 H 2.789733 3.798789 0.000000 19 H 2.789383 3.798743 2.164850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831819 0.6603697 0.6333857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7541478566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000361 0.000000 -0.000590 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742290291856E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.16D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095691 -0.000006841 0.000505635 2 6 -0.000269884 -0.000006281 -0.000203894 3 6 -0.000675699 -0.000025171 -0.000976832 4 6 -0.000675323 0.000024865 -0.000976398 5 6 -0.000269728 0.000006202 -0.000204421 6 6 0.000095579 0.000006881 0.000504958 7 1 -0.000147090 0.000022744 -0.000297964 8 1 0.000038337 0.000001836 0.000092965 9 1 -0.000019554 0.000000041 -0.000014891 10 6 -0.001391930 0.000106572 -0.002332889 11 6 -0.001390731 -0.000106573 -0.002331242 12 1 -0.000019546 -0.000000045 -0.000015002 13 1 0.000038286 -0.000001816 0.000092824 14 1 -0.000146930 -0.000022680 -0.000297716 15 16 0.002880654 0.000001355 0.004061379 16 8 0.000536289 -0.000000120 0.000716677 17 8 0.001537645 -0.000000970 0.001983354 18 1 -0.000107994 -0.000044597 -0.000153241 19 1 -0.000108072 0.000044599 -0.000153300 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061379 RMS 0.000941821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003162339 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.90907 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894448 -0.729115 0.451376 2 6 0 -1.863380 -1.415997 -0.076916 3 6 0 -0.719331 -0.743938 -0.716110 4 6 0 -0.719462 0.744209 -0.715846 5 6 0 -1.863606 1.415838 -0.076372 6 6 0 -2.894559 0.728589 0.451668 7 1 0 0.290185 -2.559878 -1.210587 8 1 0 -3.749676 -1.229901 0.903580 9 1 0 -1.840790 -2.506115 -0.065779 10 6 0 0.272355 -1.479112 -1.251707 11 6 0 0.272080 1.479742 -1.251216 12 1 0 -1.841185 2.505956 -0.064804 13 1 0 -3.749854 1.229063 0.904089 14 1 0 0.289719 2.560496 -1.209730 15 16 0 1.904921 0.000009 0.515759 16 8 0 3.118645 -0.000042 -0.196473 17 8 0 1.413014 -0.000175 1.831116 18 1 0 1.101774 1.079189 -1.818264 19 1 0 1.101980 -1.078227 -1.818625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346849 0.000000 3 C 2.468679 1.472779 0.000000 4 C 2.874658 2.526513 1.488147 0.000000 5 C 2.437618 2.831835 2.526512 1.472779 0.000000 6 C 1.457704 2.437617 2.874657 2.468680 1.346849 7 H 4.031836 2.689148 2.135712 3.490150 4.661714 8 H 1.089353 2.134038 3.470237 3.962556 3.393745 9 H 2.129641 1.090409 2.187662 3.499224 3.922034 10 C 3.673095 2.438335 1.345655 2.492791 3.784770 11 C 4.219570 3.784768 2.492787 1.345654 2.438339 12 H 3.441147 3.922034 3.499223 2.187663 1.090409 13 H 2.184292 3.393744 3.962556 3.470238 2.134038 14 H 4.870291 4.661716 3.490147 2.135712 2.689154 15 S 4.854864 4.068958 2.992934 2.993004 4.069028 16 O 6.091678 5.180713 3.943788 3.943948 5.180924 17 O 4.581404 4.047208 3.404179 3.404200 4.047202 18 H 4.938727 4.248574 2.802670 2.155095 3.455575 19 H 4.609362 3.455574 2.155102 2.802685 4.248589 6 7 8 9 10 6 C 0.000000 7 H 4.870287 0.000000 8 H 2.184292 4.749634 0.000000 9 H 3.441146 2.419614 2.492434 0.000000 10 C 4.219570 1.081694 4.569913 2.631832 0.000000 11 C 3.673098 4.039865 5.306584 4.664390 2.958855 12 H 2.129642 5.614109 4.305431 5.012071 4.664392 13 H 1.089353 5.928730 2.458964 4.305430 5.306584 14 H 4.031842 5.120374 5.928735 5.614111 4.039864 15 S 4.854888 3.484345 5.799789 4.544138 2.824360 16 O 6.091765 3.947324 7.063746 5.558190 3.376764 17 O 4.581393 4.130954 5.387571 4.523847 3.604463 18 H 4.609358 3.777665 6.023031 4.958254 2.748423 19 H 4.938738 1.795553 5.565247 3.710960 1.081842 11 12 13 14 15 11 C 0.000000 12 H 2.631839 0.000000 13 H 4.569916 2.492434 0.000000 14 H 1.081693 2.419624 4.749641 0.000000 15 S 2.824532 4.544241 5.799815 3.484578 0.000000 16 O 3.377155 5.558531 7.063867 3.947894 1.407267 17 O 3.604532 4.523827 5.387543 4.131050 1.404327 18 H 1.081841 3.710969 5.565246 1.795555 2.693945 19 H 2.748435 4.958273 6.023043 3.777675 2.693818 16 17 18 19 16 O 0.000000 17 O 2.649583 0.000000 18 H 2.804053 3.818360 0.000000 19 H 2.803712 3.818317 2.157416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709329 0.6572958 0.6322056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4451911170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783116120374E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115088 -0.000007634 0.000497313 2 6 -0.000270113 -0.000005311 -0.000232664 3 6 -0.000662023 -0.000019863 -0.000957586 4 6 -0.000661717 0.000019669 -0.000957249 5 6 -0.000269996 0.000005269 -0.000233106 6 6 0.000114995 0.000007637 0.000496766 7 1 -0.000125319 0.000021299 -0.000256593 8 1 0.000040693 0.000001982 0.000091336 9 1 -0.000021435 -0.000000033 -0.000021144 10 6 -0.001244106 0.000121303 -0.002085484 11 6 -0.001243113 -0.000121236 -0.002084187 12 1 -0.000021431 0.000000032 -0.000021236 13 1 0.000040651 -0.000001969 0.000091223 14 1 -0.000125189 -0.000021242 -0.000256400 15 16 0.002472346 0.000001194 0.003612625 16 8 0.000503068 -0.000000160 0.000737040 17 8 0.001558270 -0.000000941 0.001868677 18 1 -0.000100301 -0.000041139 -0.000144640 19 1 -0.000100368 0.000041144 -0.000144691 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612625 RMS 0.000852571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002905497 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 4.15339 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893606 -0.729154 0.454863 2 6 0 -1.865276 -1.416081 -0.078636 3 6 0 -0.723957 -0.743982 -0.722766 4 6 0 -0.724086 0.744252 -0.722501 5 6 0 -1.865503 1.415922 -0.078095 6 6 0 -2.893718 0.728627 0.455151 7 1 0 0.280525 -2.559143 -1.230632 8 1 0 -3.746580 -1.229858 0.911377 9 1 0 -1.842673 -2.506185 -0.067771 10 6 0 0.264070 -1.478274 -1.265742 11 6 0 0.263801 1.478905 -1.265242 12 1 0 -1.843067 2.506026 -0.066802 13 1 0 -3.746760 1.229020 0.911877 14 1 0 0.280067 2.559764 -1.229760 15 16 0 1.910979 0.000012 0.524819 16 8 0 3.121257 -0.000043 -0.192567 17 8 0 1.421297 -0.000180 1.840714 18 1 0 1.093909 1.075545 -1.829576 19 1 0 1.094111 -1.074582 -1.829940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468686 1.472831 0.000000 4 C 2.874705 2.526641 1.488233 0.000000 5 C 2.437702 2.832003 2.526640 1.472832 0.000000 6 C 1.457780 2.437702 2.874705 2.468686 1.346831 7 H 4.032972 2.690381 2.135819 3.489965 4.662073 8 H 1.089345 2.134035 3.470267 3.962592 3.393767 9 H 2.129659 1.090393 2.187672 3.499321 3.922188 10 C 3.673225 2.438689 1.345438 2.492224 3.784436 11 C 4.219420 3.784434 2.492221 1.345437 2.438692 12 H 3.441243 3.922187 3.499321 2.187672 1.090393 13 H 2.184302 3.393767 3.962592 3.470267 2.134036 14 H 4.871051 4.662073 3.489963 2.135818 2.690386 15 S 4.860105 4.077939 3.008801 3.008865 4.078005 16 O 6.093386 5.184946 3.952243 3.952400 5.185155 17 O 4.590248 4.060818 3.424439 3.424459 4.060816 18 H 4.937193 4.246265 2.800061 2.154176 3.455671 19 H 4.608854 3.455671 2.154182 2.800074 4.246279 6 7 8 9 10 6 C 0.000000 7 H 4.871048 0.000000 8 H 2.184302 4.751081 0.000000 9 H 3.441243 2.421367 2.492510 0.000000 10 C 4.219420 1.081565 4.570215 2.632508 0.000000 11 C 3.673226 4.038231 5.306432 4.663916 2.957179 12 H 2.129660 5.614275 4.305464 5.012211 4.663918 13 H 1.089345 5.929549 2.458877 4.305463 5.306432 14 H 4.032977 5.118908 5.929552 5.614276 4.038230 15 S 4.860128 3.505605 5.802584 4.552152 2.846708 16 O 6.093473 3.961860 7.063874 5.562097 3.391222 17 O 4.590239 4.157262 5.392840 4.536064 3.629601 18 H 4.608850 3.772438 6.021465 4.955428 2.743817 19 H 4.937203 1.795833 5.565179 3.712065 1.081783 11 12 13 14 15 11 C 0.000000 12 H 2.632514 0.000000 13 H 4.570218 2.492510 0.000000 14 H 1.081564 2.421375 4.751088 0.000000 15 S 2.846865 4.552251 5.802611 3.505818 0.000000 16 O 3.391603 5.562437 7.063997 3.962416 1.406917 17 O 3.629663 4.536051 5.392817 4.157347 1.404054 18 H 1.081782 3.712072 5.565178 1.795835 2.714324 19 H 2.743828 4.955444 6.021476 3.772447 2.714207 16 17 18 19 16 O 0.000000 17 O 2.650302 0.000000 18 H 2.819012 3.838671 0.000000 19 H 2.818678 3.838632 2.150127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587886 0.6542204 0.6310245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1359658219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000337 0.000000 -0.000557 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820362306473E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130402 -0.000008556 0.000482556 2 6 -0.000268176 -0.000003129 -0.000253694 3 6 -0.000640114 -0.000015789 -0.000927995 4 6 -0.000639867 0.000015682 -0.000927735 5 6 -0.000268091 0.000003116 -0.000254062 6 6 0.000130325 0.000008534 0.000482118 7 1 -0.000108209 0.000018844 -0.000221417 8 1 0.000042387 0.000002111 0.000088491 9 1 -0.000022969 0.000000048 -0.000026108 10 6 -0.001116780 0.000119590 -0.001865022 11 6 -0.001115971 -0.000119476 -0.001864013 12 1 -0.000022968 -0.000000046 -0.000026183 13 1 0.000042351 -0.000002103 0.000088402 14 1 -0.000108104 -0.000018794 -0.000221268 15 16 0.002124862 0.000001071 0.003222126 16 8 0.000469570 -0.000000196 0.000738750 17 8 0.001556756 -0.000000915 0.001755697 18 1 -0.000092674 -0.000036309 -0.000135299 19 1 -0.000092730 0.000036318 -0.000135344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222126 RMS 0.000774113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002748201 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 4.39772 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892603 -0.729188 0.458546 2 6 0 -1.867304 -1.416165 -0.080659 3 6 0 -0.728805 -0.744014 -0.729792 4 6 0 -0.728933 0.744284 -0.729525 5 6 0 -1.867530 1.416007 -0.080121 6 6 0 -2.892714 0.728661 0.458831 7 1 0 0.271329 -2.558333 -1.249584 8 1 0 -3.743149 -1.229817 0.919632 9 1 0 -1.844835 -2.506263 -0.070345 10 6 0 0.255916 -1.477411 -1.279475 11 6 0 0.255652 1.478043 -1.278968 12 1 0 -1.845229 2.506104 -0.069383 13 1 0 -3.743332 1.228979 0.920125 14 1 0 0.270880 2.558956 -1.248700 15 16 0 1.916687 0.000015 0.533666 16 8 0 3.123907 -0.000044 -0.188331 17 8 0 1.430282 -0.000185 1.850571 18 1 0 1.085938 1.072096 -1.841088 19 1 0 1.086135 -1.071131 -1.841455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472868 0.000000 4 C 2.874734 2.526748 1.488297 0.000000 5 C 2.437785 2.832172 2.526747 1.472868 0.000000 6 C 1.457848 2.437784 2.874734 2.468681 1.346818 7 H 4.034098 2.691595 2.135932 3.489736 4.662374 8 H 1.089339 2.134035 3.470284 3.962612 3.393794 9 H 2.129681 1.090379 2.187673 3.499401 3.922348 10 C 3.673381 2.439052 1.345251 2.491646 3.784090 11 C 4.219281 3.784088 2.491643 1.345250 2.439054 12 H 3.441339 3.922347 3.499401 2.187674 1.090379 13 H 2.184310 3.393794 3.962612 3.470285 2.134035 14 H 4.871776 4.662375 3.489734 2.135932 2.691599 15 S 4.864838 4.086753 3.024654 3.024713 4.086816 16 O 6.094956 5.189334 3.961069 3.961224 5.189542 17 O 4.599620 4.075380 3.445752 3.445771 4.075381 18 H 4.935760 4.244077 2.797593 2.153321 3.455756 19 H 4.608393 3.455756 2.153326 2.797605 4.244088 6 7 8 9 10 6 C 0.000000 7 H 4.871774 0.000000 8 H 2.184310 4.752525 0.000000 9 H 3.441339 2.423111 2.492583 0.000000 10 C 4.219281 1.081445 4.570547 2.633189 0.000000 11 C 3.673382 4.036512 5.306295 4.663422 2.955453 12 H 2.129681 5.614375 4.305504 5.012367 4.663424 13 H 1.089339 5.930335 2.458796 4.305503 5.306295 14 H 4.034102 5.117288 5.930337 5.614376 4.036512 15 S 4.864860 3.525950 5.804757 4.560187 2.868523 16 O 6.095044 3.975966 7.063738 5.566278 3.405669 17 O 4.599614 4.183091 5.398428 4.549366 3.654930 18 H 4.608389 3.767423 6.020005 4.952738 2.739403 19 H 4.935769 1.796103 5.565139 3.713088 1.081734 11 12 13 14 15 11 C 0.000000 12 H 2.633194 0.000000 13 H 4.570549 2.492583 0.000000 14 H 1.081444 2.423118 4.752530 0.000000 15 S 2.868666 4.560281 5.804784 3.526144 0.000000 16 O 3.406041 5.566618 7.063862 3.976509 1.406649 17 O 3.654986 4.549360 5.398412 4.183168 1.403862 18 H 1.081733 3.713093 5.565138 1.796106 2.734768 19 H 2.739412 4.952751 6.020015 3.767430 2.734661 16 17 18 19 16 O 0.000000 17 O 2.650564 0.000000 18 H 2.834503 3.859625 0.000000 19 H 2.834178 3.859588 2.143227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467470 0.6511521 0.6298389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8266137161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854430754276E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 0.000141151 -0.000009501 0.000461825 2 6 -0.000263836 -0.000000344 -0.000266438 3 6 -0.000612628 -0.000012667 -0.000890311 4 6 -0.000612432 0.000012628 -0.000890116 5 6 -0.000263776 0.000000355 -0.000266746 6 6 0.000141090 0.000009464 0.000461476 7 1 -0.000094709 0.000016025 -0.000191793 8 1 0.000043341 0.000002218 0.000084568 9 1 -0.000024014 0.000000248 -0.000029601 10 6 -0.001007373 0.000108835 -0.001670817 11 6 -0.001006723 -0.000108690 -0.001670042 12 1 -0.000024014 -0.000000245 -0.000029663 13 1 0.000043312 -0.000002214 0.000084499 14 1 -0.000094624 -0.000015982 -0.000191680 15 16 0.001834381 0.000000980 0.002886791 16 8 0.000435390 -0.000000228 0.000724435 17 8 0.001536395 -0.000000892 0.001645543 18 1 -0.000085443 -0.000031025 -0.000125947 19 1 -0.000085489 0.000031035 -0.000125983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886791 RMS 0.000705346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712893 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 4.64206 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891455 -0.729217 0.462375 2 6 0 -1.869445 -1.416245 -0.082951 3 6 0 -0.733831 -0.744037 -0.737117 4 6 0 -0.733956 0.744308 -0.736849 5 6 0 -1.869671 1.416087 -0.082415 6 6 0 -2.891568 0.728690 0.462658 7 1 0 0.262484 -2.557517 -1.267536 8 1 0 -3.739427 -1.229780 0.928240 9 1 0 -1.847252 -2.506343 -0.073436 10 6 0 0.247872 -1.476579 -1.292909 11 6 0 0.247613 1.477212 -1.292397 12 1 0 -1.847646 2.506185 -0.072480 13 1 0 -3.739611 1.228942 0.928726 14 1 0 0.262042 2.558143 -1.266642 15 16 0 1.922083 0.000018 0.542325 16 8 0 3.126571 -0.000046 -0.183840 17 8 0 1.439894 -0.000191 1.860649 18 1 0 1.077894 1.068914 -1.852736 19 1 0 1.078087 -1.067949 -1.853105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468672 1.472894 0.000000 4 C 2.874755 2.526837 1.488345 0.000000 5 C 2.437862 2.832332 2.526836 1.472894 0.000000 6 C 1.457908 2.437862 2.874754 2.468673 1.346808 7 H 4.035171 2.692743 2.136047 3.489494 4.662630 8 H 1.089335 2.134036 3.470298 3.962625 3.393822 9 H 2.129702 1.090366 2.187670 3.499468 3.922504 10 C 3.673547 2.439399 1.345088 2.491089 3.783754 11 C 4.219159 3.783753 2.491087 1.345088 2.439402 12 H 3.441429 3.922504 3.499467 2.187670 1.090366 13 H 2.184317 3.393821 3.962625 3.470298 2.134036 14 H 4.872452 4.662630 3.489492 2.136046 2.692747 15 S 4.869120 4.095420 3.040472 3.040526 4.095479 16 O 6.096386 5.193840 3.970181 3.970333 5.194049 17 O 4.609472 4.090785 3.467964 3.467982 4.090789 18 H 4.934445 4.242047 2.795308 2.152528 3.455821 19 H 4.607977 3.455822 2.152532 2.795318 4.242057 6 7 8 9 10 6 C 0.000000 7 H 4.872450 0.000000 8 H 2.184317 4.753905 0.000000 9 H 3.441429 2.424764 2.492648 0.000000 10 C 4.219159 1.081334 4.570882 2.633832 0.000000 11 C 3.673548 4.034833 5.306178 4.662943 2.953791 12 H 2.129702 5.614435 4.305544 5.012528 4.662944 13 H 1.089335 5.931071 2.458722 4.305544 5.306178 14 H 4.035174 5.115659 5.931073 5.614435 4.034832 15 S 4.869142 3.545539 5.806379 4.568249 2.889880 16 O 6.096475 3.989743 7.063349 5.570694 3.420101 17 O 4.609469 4.208534 5.404317 4.563640 3.680431 18 H 4.607974 3.762759 6.018671 4.950237 2.735302 19 H 4.934453 1.796361 5.565116 3.714002 1.081691 11 12 13 14 15 11 C 0.000000 12 H 2.633836 0.000000 13 H 4.570884 2.492648 0.000000 14 H 1.081334 2.424770 4.753909 0.000000 15 S 2.890010 4.568338 5.806406 3.545716 0.000000 16 O 3.420466 5.571034 7.063474 3.990277 1.406451 17 O 3.680483 4.563641 5.404306 4.208605 1.403740 18 H 1.081690 3.714006 5.565114 1.796363 2.755270 19 H 2.735310 4.950249 6.018680 3.762766 2.755171 16 17 18 19 16 O 0.000000 17 O 2.650437 0.000000 18 H 2.850433 3.881142 0.000000 19 H 2.850114 3.881106 2.136863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348114 0.6480961 0.6286458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5173525560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000321 0.000000 -0.000526 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885673854594E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147251 -0.000010384 0.000436030 2 6 -0.000257088 0.000002539 -0.000271226 3 6 -0.000581734 -0.000010301 -0.000846765 4 6 -0.000581580 0.000010313 -0.000846622 5 6 -0.000257047 -0.000002510 -0.000271480 6 6 0.000147201 0.000010338 0.000435754 7 1 -0.000083941 0.000013269 -0.000167026 8 1 0.000043537 0.000002300 0.000079771 9 1 -0.000024508 0.000000519 -0.000031624 10 6 -0.000913386 0.000094334 -0.001501222 11 6 -0.000912874 -0.000094170 -0.001500640 12 1 -0.000024510 -0.000000514 -0.000031674 13 1 0.000043512 -0.000002300 0.000079716 14 1 -0.000083875 -0.000013231 -0.000166942 15 16 0.001595526 0.000000913 0.002601778 16 8 0.000400461 -0.000000256 0.000697002 17 8 0.001500728 -0.000000871 0.001539279 18 1 -0.000078819 -0.000025912 -0.000117039 19 1 -0.000078855 0.000025924 -0.000117068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601778 RMS 0.000645068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002802632 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 4.88641 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890189 -0.729244 0.466294 2 6 0 -1.871681 -1.416318 -0.085468 3 6 0 -0.738992 -0.744055 -0.744674 4 6 0 -0.739116 0.744326 -0.744405 5 6 0 -1.871906 1.416160 -0.084934 6 6 0 -2.890302 0.728716 0.466574 7 1 0 0.253897 -2.556740 -1.284600 8 1 0 -3.735466 -1.229748 0.937084 9 1 0 -1.849887 -2.506421 -0.076954 10 6 0 0.239912 -1.475810 -1.306064 11 6 0 0.239658 1.476445 -1.305547 12 1 0 -1.850281 2.506263 -0.076002 13 1 0 -3.735652 1.228908 0.937565 14 1 0 0.253461 2.557368 -1.283698 15 16 0 1.927219 0.000021 0.550832 16 8 0 3.129219 -0.000047 -0.179178 17 8 0 1.450054 -0.000196 1.870915 18 1 0 1.069789 1.066032 -1.864488 19 1 0 1.069979 -1.065065 -1.864859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468666 1.472914 0.000000 4 C 2.874772 2.526912 1.488381 0.000000 5 C 2.437931 2.832477 2.526911 1.472914 0.000000 6 C 1.457960 2.437931 2.874772 2.468666 1.346800 7 H 4.036167 2.693801 2.136158 3.489258 4.662850 8 H 1.089330 2.134037 3.470312 3.962636 3.393848 9 H 2.129720 1.090355 2.187664 3.499523 3.922651 10 C 3.673711 2.439718 1.344945 2.490575 3.783441 11 C 4.219055 3.783440 2.490573 1.344945 2.439720 12 H 3.441511 3.922651 3.499522 2.187664 1.090355 13 H 2.184322 3.393847 3.962636 3.470312 2.134037 14 H 4.873072 4.662849 3.489256 2.136158 2.693804 15 S 4.873027 4.103966 3.056250 3.056301 4.104022 16 O 6.097674 5.198423 3.979496 3.979647 5.198632 17 O 4.619760 4.106916 3.490924 3.490942 4.106924 18 H 4.933253 4.240191 2.793222 2.151794 3.455861 19 H 4.607600 3.455861 2.151799 2.793231 4.240200 6 7 8 9 10 6 C 0.000000 7 H 4.873070 0.000000 8 H 2.184322 4.755187 0.000000 9 H 3.441511 2.426283 2.492704 0.000000 10 C 4.219055 1.081233 4.571203 2.634414 0.000000 11 C 3.673712 4.033264 5.306080 4.662495 2.952255 12 H 2.129720 5.614470 4.305583 5.012684 4.662496 13 H 1.089330 5.931749 2.458656 4.305583 5.306080 14 H 4.036170 5.114108 5.931750 5.614470 4.033263 15 S 4.873049 3.564526 5.807540 4.576341 2.910867 16 O 6.097764 4.003262 7.062726 5.575290 3.434507 17 O 4.619759 4.233672 5.410495 4.578752 3.706087 18 H 4.607597 3.758514 6.017465 4.947950 2.731574 19 H 4.933260 1.796604 5.565097 3.714799 1.081653 11 12 13 14 15 11 C 0.000000 12 H 2.634417 0.000000 13 H 4.571204 2.492704 0.000000 14 H 1.081233 2.426288 4.755190 0.000000 15 S 2.910986 4.576427 5.807567 3.564687 0.000000 16 O 3.434865 5.575631 7.062853 4.003788 1.406314 17 O 3.706136 4.578760 5.410488 4.233740 1.403676 18 H 1.081652 3.714802 5.565095 1.796606 2.775849 19 H 2.731581 4.947961 6.017473 3.758520 2.775758 16 17 18 19 16 O 0.000000 17 O 2.649996 0.000000 18 H 2.866713 3.903163 0.000000 19 H 2.866400 3.903128 2.131097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229870 0.6450547 0.6274423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2084127610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000317 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914396992965E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148946 -0.000011108 0.000406389 2 6 -0.000248124 0.000005174 -0.000269076 3 6 -0.000549112 -0.000008537 -0.000799424 4 6 -0.000548994 0.000008587 -0.000799321 5 6 -0.000248096 -0.000005133 -0.000269288 6 6 0.000148907 0.000011059 0.000406174 7 1 -0.000075232 0.000010807 -0.000146419 8 1 0.000043008 0.000002354 0.000074342 9 1 -0.000024459 0.000000809 -0.000032319 10 6 -0.000832555 0.000079376 -0.001353972 11 6 -0.000832161 -0.000079199 -0.001353549 12 1 -0.000024461 -0.000000803 -0.000032359 13 1 0.000042988 -0.000002356 0.000074300 14 1 -0.000075181 -0.000010774 -0.000146357 15 16 0.001401973 0.000000866 0.002361228 16 8 0.000365033 -0.000000282 0.000659449 17 8 0.001453347 -0.000000853 0.001437877 18 1 -0.000072898 -0.000021325 -0.000108825 19 1 -0.000072927 0.000021338 -0.000108848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002361228 RMS 0.000592110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002993288 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 5.13077 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888833 -0.729267 0.470247 2 6 0 -1.873991 -1.416382 -0.088159 3 6 0 -0.744255 -0.744069 -0.752399 4 6 0 -0.744378 0.744340 -0.752129 5 6 0 -1.874216 1.416224 -0.087627 6 6 0 -2.888946 0.728738 0.470525 7 1 0 0.245493 -2.556024 -1.300894 8 1 0 -3.731324 -1.229720 0.946050 9 1 0 -1.852696 -2.506494 -0.080795 10 6 0 0.232015 -1.475118 -1.318970 11 6 0 0.231764 1.475755 -1.318449 12 1 0 -1.853090 2.506337 -0.079848 13 1 0 -3.731511 1.228879 0.946526 14 1 0 0.245062 2.556655 -1.299986 15 16 0 1.932151 0.000024 0.559230 16 8 0 3.131823 -0.000050 -0.174426 17 8 0 1.460686 -0.000203 1.881339 18 1 0 1.061621 1.063450 -1.876335 19 1 0 1.061808 -1.062481 -1.876707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468663 1.472930 0.000000 4 C 2.874788 2.526975 1.488409 0.000000 5 C 2.437992 2.832606 2.526974 1.472930 0.000000 6 C 1.458005 2.437992 2.874788 2.468664 1.346792 7 H 4.037076 2.694759 2.136265 3.489038 4.663039 8 H 1.089327 2.134038 3.470327 3.962647 3.393871 9 H 2.129733 1.090345 2.187656 3.499569 3.922783 10 C 3.673865 2.440002 1.344819 2.490110 3.783157 11 C 4.218967 3.783156 2.490109 1.344819 2.440003 12 H 3.441584 3.922783 3.499568 2.187656 1.090345 13 H 2.184326 3.393870 3.962647 3.470327 2.134038 14 H 4.873634 4.663039 3.489037 2.136264 2.694761 15 S 4.876646 4.112425 3.072002 3.072048 4.112478 16 O 6.098825 5.203039 3.988935 3.989085 5.203248 17 O 4.630446 4.123658 3.514496 3.514514 4.123671 18 H 4.932177 4.238509 2.791333 2.151117 3.455874 19 H 4.607255 3.455875 2.151121 2.791342 4.238517 6 7 8 9 10 6 C 0.000000 7 H 4.873633 0.000000 8 H 2.184327 4.756355 0.000000 9 H 3.441583 2.427652 2.492751 0.000000 10 C 4.218967 1.081140 4.571498 2.634926 0.000000 11 C 3.673866 4.031840 5.305998 4.662088 2.950873 12 H 2.129733 5.614490 4.305618 5.012831 4.662089 13 H 1.089327 5.932364 2.458599 4.305618 5.305998 14 H 4.037078 5.112679 5.932366 5.614490 4.031839 15 S 4.876666 3.583051 5.808343 4.584466 2.931577 16 O 6.098915 4.016570 7.061894 5.580006 3.448869 17 O 4.630449 4.258582 5.416959 4.594558 3.731887 18 H 4.607252 3.754701 6.016378 4.945878 2.728228 19 H 4.932183 1.796831 5.565074 3.715483 1.081618 11 12 13 14 15 11 C 0.000000 12 H 2.634929 0.000000 13 H 4.571499 2.492751 0.000000 14 H 1.081140 2.427656 4.756358 0.000000 15 S 2.931685 4.584548 5.808369 3.583199 0.000000 16 O 3.449222 5.580348 7.062022 4.017090 1.406224 17 O 3.731936 4.594574 5.416957 4.258649 1.403656 18 H 1.081617 3.715486 5.565072 1.796833 2.796547 19 H 2.728235 4.945887 6.016385 3.754707 2.796463 16 17 18 19 16 O 0.000000 17 O 2.649315 0.000000 18 H 2.883273 3.925649 0.000000 19 H 2.882964 3.925615 2.125930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112795 0.6420279 0.6262258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8999878569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940864634430E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-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 0.000146750 -0.000011604 0.000374260 2 6 -0.000237312 0.000007370 -0.000261411 3 6 -0.000516010 -0.000007257 -0.000750150 4 6 -0.000515920 0.000007333 -0.000750083 5 6 -0.000237294 -0.000007321 -0.000261585 6 6 0.000146719 0.000011556 0.000374092 7 1 -0.000068088 0.000008731 -0.000129303 8 1 0.000041838 0.000002377 0.000068534 9 1 -0.000023928 0.000001074 -0.000031923 10 6 -0.000762903 0.000065693 -0.001226489 11 6 -0.000762608 -0.000065508 -0.001226194 12 1 -0.000023930 -0.000001068 -0.000031955 13 1 0.000041823 -0.000002381 0.000068503 14 1 -0.000068050 -0.000008702 -0.000129260 15 16 0.001246979 0.000000833 0.002158845 16 8 0.000329584 -0.000000304 0.000614777 17 8 0.001397770 -0.000000836 0.001342157 18 1 -0.000067699 -0.000017403 -0.000101400 19 1 -0.000067720 0.000017418 -0.000101415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158845 RMS 0.000545433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003243828 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 5.37514 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887418 -0.729287 0.474181 2 6 0 -1.876354 -1.416437 -0.090977 3 6 0 -0.749592 -0.744079 -0.760235 4 6 0 -0.749715 0.744351 -0.759965 5 6 0 -1.876579 1.416280 -0.090446 6 6 0 -2.887532 0.728758 0.474458 7 1 0 0.237215 -2.555377 -1.316538 8 1 0 -3.727061 -1.229695 0.955031 9 1 0 -1.855631 -2.506560 -0.084854 10 6 0 0.224157 -1.474506 -1.331660 11 6 0 0.223908 1.475145 -1.331136 12 1 0 -1.856025 2.506404 -0.083911 13 1 0 -3.727249 1.228853 0.955503 14 1 0 0.236788 2.556011 -1.315625 15 16 0 1.936937 0.000027 0.567564 16 8 0 3.134357 -0.000052 -0.169660 17 8 0 1.471719 -0.000210 1.891898 18 1 0 1.053377 1.061148 -1.888285 19 1 0 1.053562 -1.060178 -1.888658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468664 1.472945 0.000000 4 C 2.874805 2.527028 1.488430 0.000000 5 C 2.438044 2.832717 2.527027 1.472945 0.000000 6 C 1.458045 2.438044 2.874805 2.468664 1.346785 7 H 4.037897 2.695618 2.136366 3.488840 4.663205 8 H 1.089323 2.134038 3.470343 3.962658 3.393890 9 H 2.129743 1.090337 2.187647 3.499607 3.922900 10 C 3.674005 2.440249 1.344707 2.489697 3.782902 11 C 4.218891 3.782901 2.489696 1.344707 2.440251 12 H 3.441647 3.922900 3.499606 2.187647 1.090337 13 H 2.184330 3.393890 3.962658 3.470343 2.134038 14 H 4.874141 4.663205 3.488839 2.136365 2.695620 15 S 4.880064 4.120830 3.087747 3.087790 4.120880 16 O 6.099844 5.207645 3.998426 3.998576 5.207854 17 O 4.641504 4.140904 3.538556 3.538575 4.140921 18 H 4.931204 4.236988 2.789631 2.150490 3.455862 19 H 4.606932 3.455863 2.150493 2.789638 4.236996 6 7 8 9 10 6 C 0.000000 7 H 4.874141 0.000000 8 H 2.184330 4.757409 0.000000 9 H 3.441647 2.428874 2.492789 0.000000 10 C 4.218891 1.081055 4.571762 2.635370 0.000000 11 C 3.674006 4.030570 5.305928 4.661724 2.949651 12 H 2.129743 5.614503 4.305648 5.012963 4.661725 13 H 1.089323 5.932920 2.458548 4.305648 5.305928 14 H 4.037898 5.111388 5.932921 5.614502 4.030569 15 S 4.880084 3.601248 5.808892 4.592624 2.952103 16 O 6.099934 4.029695 7.060879 5.584778 3.463166 17 O 4.641509 4.283333 5.423714 4.610922 3.757830 18 H 4.606929 3.751302 6.015396 4.944009 2.725249 19 H 4.931210 1.797043 5.565039 3.716064 1.081586 11 12 13 14 15 11 C 0.000000 12 H 2.635373 0.000000 13 H 4.571764 2.492789 0.000000 14 H 1.081055 2.428877 4.757411 0.000000 15 S 2.952203 4.592701 5.808917 3.601383 0.000000 16 O 3.463516 5.585122 7.061008 4.030211 1.406170 17 O 3.757879 4.610945 5.423717 4.283400 1.403670 18 H 1.081585 3.716066 5.565037 1.797045 2.817419 19 H 2.725255 4.944018 6.015403 3.751308 2.817341 16 17 18 19 16 O 0.000000 17 O 2.648468 0.000000 18 H 2.900051 3.948578 0.000000 19 H 2.899746 3.948543 2.121326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996935 0.6390137 0.6249935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5922123303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965308060040E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141358 -0.000011842 0.000340995 2 6 -0.000225156 0.000009056 -0.000249813 3 6 -0.000483353 -0.000006361 -0.000700570 4 6 -0.000483279 0.000006455 -0.000700516 5 6 -0.000225147 -0.000009001 -0.000249953 6 6 0.000141337 0.000011793 0.000340867 7 1 -0.000062149 0.000007042 -0.000115067 8 1 0.000040140 0.000002369 0.000062584 9 1 -0.000023008 0.000001285 -0.000030709 10 6 -0.000702716 0.000053975 -0.001116135 11 6 -0.000702521 -0.000053783 -0.001115965 12 1 -0.000023012 -0.000001278 -0.000030732 13 1 0.000040130 -0.000002374 0.000062566 14 1 -0.000062124 -0.000007015 -0.000115043 15 16 0.001123867 0.000000812 0.001988428 16 8 0.000294708 -0.000000329 0.000565847 17 8 0.001337296 -0.000000817 0.001252737 18 1 -0.000063178 -0.000014148 -0.000094756 19 1 -0.000063193 0.000014162 -0.000094765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988428 RMS 0.000504168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003512431 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 5.61950 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885975 -0.729305 0.478048 2 6 0 -1.878753 -1.416484 -0.093876 3 6 0 -0.754980 -0.744086 -0.768132 4 6 0 -0.755102 0.744360 -0.767861 5 6 0 -1.878977 1.416328 -0.093347 6 6 0 -2.886088 0.728775 0.478323 7 1 0 0.229015 -2.554799 -1.331638 8 1 0 -3.722735 -1.229673 0.963929 9 1 0 -1.858645 -2.506617 -0.089036 10 6 0 0.216317 -1.473970 -1.344169 11 6 0 0.216070 1.474610 -1.343644 12 1 0 -1.859040 2.506462 -0.088096 13 1 0 -3.722924 1.228830 0.964398 14 1 0 0.228591 2.555437 -1.330722 15 16 0 1.941633 0.000031 0.575874 16 8 0 3.136795 -0.000055 -0.164949 17 8 0 1.483093 -0.000217 1.902573 18 1 0 1.045038 1.059102 -1.900353 19 1 0 1.045222 -1.058129 -1.900726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488447 0.000000 5 C 2.438088 2.832811 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874821 2.468668 1.346777 7 H 4.038633 2.696387 2.136461 3.488665 4.663351 8 H 1.089319 2.134038 3.470360 3.962670 3.393906 9 H 2.129749 1.090330 2.187638 3.499638 3.923000 10 C 3.674128 2.440462 1.344607 2.489332 3.782675 11 C 4.218825 3.782675 2.489331 1.344607 2.440464 12 H 3.441701 3.923000 3.499637 2.187639 1.090330 13 H 2.184333 3.393906 3.962669 3.470360 2.134038 14 H 4.874597 4.663350 3.488663 2.136460 2.696388 15 S 4.883370 4.129216 3.103512 3.103551 4.129263 16 O 6.100738 5.212201 4.007908 4.008057 5.212411 17 O 4.652913 4.158561 3.563001 3.563023 4.158582 18 H 4.930320 4.235616 2.788096 2.149908 3.455828 19 H 4.606626 3.455829 2.149912 2.788103 4.235622 6 7 8 9 10 6 C 0.000000 7 H 4.874596 0.000000 8 H 2.184333 4.758352 0.000000 9 H 3.441701 2.429960 2.492820 0.000000 10 C 4.218825 1.080976 4.571994 2.635752 0.000000 11 C 3.674129 4.029448 5.305868 4.661401 2.948580 12 H 2.129749 5.614511 4.305674 5.013080 4.661402 13 H 1.089319 5.933418 2.458503 4.305674 5.305867 14 H 4.038634 5.110236 5.933419 5.614510 4.029447 15 S 4.883388 3.619229 5.809288 4.600816 2.972534 16 O 6.100829 4.042655 7.059708 5.589547 3.477380 17 O 4.652920 4.307983 5.430770 4.627717 3.783914 18 H 4.606623 3.748281 6.014505 4.942327 2.722604 19 H 4.930325 1.797241 5.564988 3.716555 1.081555 11 12 13 14 15 11 C 0.000000 12 H 2.635754 0.000000 13 H 4.571995 2.492820 0.000000 14 H 1.080976 2.429963 4.758354 0.000000 15 S 2.972625 4.600888 5.809312 3.619353 0.000000 16 O 3.477728 5.589892 7.059839 4.043169 1.406140 17 O 3.783965 4.627748 5.430777 4.308055 1.403705 18 H 1.081554 3.716557 5.564986 1.797243 2.838523 19 H 2.722610 4.942335 6.014510 3.748286 2.838451 16 17 18 19 16 O 0.000000 17 O 2.647523 0.000000 18 H 2.916999 3.971938 0.000000 19 H 2.916696 3.971900 2.117232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882328 0.6360093 0.6237427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2851662870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000314 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987932877047E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133515 -0.000011804 0.000307778 2 6 -0.000212160 0.000010239 -0.000235735 3 6 -0.000451840 -0.000005739 -0.000652035 4 6 -0.000451807 0.000005849 -0.000652033 5 6 -0.000212157 -0.000010185 -0.000235849 6 6 0.000133499 0.000011756 0.000307688 7 1 -0.000057160 0.000005693 -0.000103180 8 1 0.000038054 0.000002332 0.000056717 9 1 -0.000021820 0.000001428 -0.000028946 10 6 -0.000650537 0.000044304 -0.001020445 11 6 -0.000650407 -0.000044114 -0.001020351 12 1 -0.000021815 -0.000001422 -0.000028963 13 1 0.000038048 -0.000002337 0.000056702 14 1 -0.000057145 -0.000005670 -0.000103169 15 16 0.001026343 0.000000803 0.001844206 16 8 0.000261073 -0.000000345 0.000515251 17 8 0.001274871 -0.000000806 0.001170054 18 1 -0.000059273 -0.000011487 -0.000088843 19 1 -0.000059282 0.000011504 -0.000088848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844206 RMS 0.000467606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003767135 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 5.86387 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884531 -0.729321 0.481808 2 6 0 -1.881170 -1.416523 -0.096818 3 6 0 -0.760401 -0.744092 -0.776048 4 6 0 -0.760523 0.744367 -0.775777 5 6 0 -1.881395 1.416367 -0.096290 6 6 0 -2.884645 0.728790 0.482082 7 1 0 0.220857 -2.554286 -1.346287 8 1 0 -3.718399 -1.229654 0.972663 9 1 0 -1.861698 -2.506666 -0.093257 10 6 0 0.208477 -1.473502 -1.356529 11 6 0 0.208231 1.474145 -1.356003 12 1 0 -1.862093 2.506512 -0.092319 13 1 0 -3.718588 1.228809 0.973130 14 1 0 0.220435 2.554927 -1.345370 15 16 0 1.946287 0.000035 0.584197 16 8 0 3.139117 -0.000058 -0.160350 17 8 0 1.494759 -0.000224 1.913349 18 1 0 1.036587 1.057283 -1.912555 19 1 0 1.036770 -1.056308 -1.912927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 2.468673 1.472970 0.000000 4 C 2.874837 2.527109 1.488459 0.000000 5 C 2.438126 2.832890 2.527109 1.472970 0.000000 6 C 1.458111 2.438126 2.874837 2.468673 1.346770 7 H 4.039291 2.697072 2.136550 3.488510 4.663480 8 H 1.089315 2.134038 3.470377 3.962680 3.393918 9 H 2.129752 1.090323 2.187631 3.499663 3.923084 10 C 3.674233 2.440645 1.344516 2.489011 3.782474 11 C 4.218767 3.782474 2.489010 1.344516 2.440646 12 H 3.441746 3.923084 3.499662 2.187631 1.090323 13 H 2.184335 3.393917 3.962680 3.470377 2.134038 14 H 4.875005 4.663480 3.488509 2.136549 2.697074 15 S 4.886639 4.137613 3.119318 3.119355 4.137657 16 O 6.101518 5.216674 4.017326 4.017475 5.216886 17 O 4.664662 4.176550 3.587748 3.587772 4.176577 18 H 4.929513 4.234374 2.786713 2.149369 3.455775 19 H 4.606331 3.455776 2.149372 2.786719 4.234381 6 7 8 9 10 6 C 0.000000 7 H 4.875005 0.000000 8 H 2.184335 4.759193 0.000000 9 H 3.441746 2.430924 2.492846 0.000000 10 C 4.218767 1.080904 4.572194 2.636079 0.000000 11 C 3.674234 4.028463 5.305812 4.661116 2.947647 12 H 2.129752 5.614517 4.305694 5.013179 4.661116 13 H 1.089315 5.933864 2.458463 4.305694 5.305812 14 H 4.039292 5.109214 5.933865 5.614517 4.028462 15 S 4.886657 3.637091 5.809622 4.609039 2.992943 16 O 6.101610 4.055461 7.058410 5.594259 3.491493 17 O 4.664672 4.332584 5.438143 4.644838 3.810141 18 H 4.606328 3.745598 6.013690 4.940814 2.720258 19 H 4.929518 1.797425 5.564919 3.716970 1.081527 11 12 13 14 15 11 C 0.000000 12 H 2.636081 0.000000 13 H 4.572195 2.492846 0.000000 14 H 1.080903 2.430927 4.759195 0.000000 15 S 2.993028 4.609106 5.809644 3.637206 0.000000 16 O 3.491841 5.594607 7.058542 4.055974 1.406127 17 O 3.810195 4.644877 5.438154 4.332661 1.403754 18 H 1.081526 3.716971 5.564917 1.797426 2.859912 19 H 2.720263 4.940821 6.013695 3.745603 2.859844 16 17 18 19 16 O 0.000000 17 O 2.646534 0.000000 18 H 2.934079 3.995721 0.000000 19 H 2.933777 3.995680 2.113591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769016 0.6330116 0.6224706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9788940032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100892502828E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124010 -0.000011528 0.000275647 2 6 -0.000198906 0.000010978 -0.000220489 3 6 -0.000421979 -0.000005357 -0.000605652 4 6 -0.000421958 0.000005471 -0.000605661 5 6 -0.000198904 -0.000010924 -0.000220580 6 6 0.000123995 0.000011491 0.000275572 7 1 -0.000052928 0.000004627 -0.000093201 8 1 0.000035716 0.000002269 0.000051092 9 1 -0.000020455 0.000001503 -0.000026872 10 6 -0.000605139 0.000036497 -0.000937199 11 6 -0.000605059 -0.000036312 -0.000937163 12 1 -0.000020456 -0.000001498 -0.000026894 13 1 0.000035706 -0.000002273 0.000051071 14 1 -0.000052915 -0.000004607 -0.000093190 15 16 0.000948875 0.000000809 0.001721171 16 8 0.000229184 -0.000000360 0.000465267 17 8 0.001213014 -0.000000805 0.001094211 18 1 -0.000055901 -0.000009330 -0.000083569 19 1 -0.000055901 0.000009347 -0.000083562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721171 RMS 0.000435183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003988640 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 6.10824 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883113 -0.729334 0.485428 2 6 0 -1.883595 -1.416555 -0.099773 3 6 0 -0.765840 -0.744095 -0.783949 4 6 0 -0.765961 0.744372 -0.783678 5 6 0 -1.883819 1.416400 -0.099246 6 6 0 -2.883227 0.728804 0.485701 7 1 0 0.212714 -2.553833 -1.360561 8 1 0 -3.714099 -1.229637 0.981169 9 1 0 -1.864756 -2.506707 -0.097449 10 6 0 0.200624 -1.473096 -1.368763 11 6 0 0.200378 1.473742 -1.368238 12 1 0 -1.865151 2.506554 -0.096514 13 1 0 -3.714289 1.228790 0.981634 14 1 0 0.212293 2.554477 -1.359643 15 16 0 1.950938 0.000039 0.592560 16 8 0 3.141307 -0.000062 -0.155907 17 8 0 1.506677 -0.000232 1.924216 18 1 0 1.028009 1.055664 -1.924904 19 1 0 1.028192 -1.054687 -1.925275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468680 1.472982 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527140 1.472982 0.000000 6 C 1.458138 2.438157 2.874852 2.468680 1.346762 7 H 4.039878 2.697684 2.136633 3.488374 4.663595 8 H 1.089311 2.134038 3.470393 3.962690 3.393926 9 H 2.129753 1.090317 2.187624 3.499682 3.923154 10 C 3.674322 2.440799 1.344434 2.488730 3.782296 11 C 4.218713 3.782296 2.488729 1.344434 2.440800 12 H 3.441784 3.923154 3.499682 2.187624 1.090317 13 H 2.184336 3.393926 3.962690 3.470393 2.134038 14 H 4.875371 4.663595 3.488373 2.136632 2.697686 15 S 4.889940 4.146047 3.135186 3.135220 4.146087 16 O 6.102195 5.221038 4.026638 4.026788 5.221252 17 O 4.676747 4.194812 3.612730 3.612757 4.194844 18 H 4.928772 4.233251 2.785463 2.148867 3.455706 19 H 4.606045 3.455707 2.148870 2.785469 4.233257 6 7 8 9 10 6 C 0.000000 7 H 4.875371 0.000000 8 H 2.184337 4.759943 0.000000 9 H 3.441784 2.431780 2.492868 0.000000 10 C 4.218713 1.080836 4.572363 2.636358 0.000000 11 C 3.674322 4.027601 5.305761 4.660864 2.946838 12 H 2.129753 5.614522 4.305709 5.013261 4.660865 13 H 1.089311 5.934262 2.458427 4.305709 5.305761 14 H 4.039879 5.108311 5.934263 5.614522 4.027601 15 S 4.889956 3.654910 5.809971 4.617294 3.013390 16 O 6.102287 4.068119 7.057009 5.598870 3.505491 17 O 4.676759 4.357175 5.445849 4.662200 3.836511 18 H 4.606042 3.743215 6.012940 4.939451 2.718178 19 H 4.928777 1.797595 5.564831 3.717319 1.081500 11 12 13 14 15 11 C 0.000000 12 H 2.636360 0.000000 13 H 4.572364 2.492868 0.000000 14 H 1.080835 2.431783 4.759944 0.000000 15 S 3.013468 4.617356 5.809992 3.655016 0.000000 16 O 3.505838 5.599221 7.057143 4.068633 1.406123 17 O 3.836570 4.662248 5.445865 4.357259 1.403808 18 H 1.081499 3.717320 5.564829 1.797596 2.881627 19 H 2.718183 4.939457 6.012945 3.743220 2.881563 16 17 18 19 16 O 0.000000 17 O 2.645549 0.000000 18 H 2.951260 4.019922 0.000000 19 H 2.950958 4.019877 2.110351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657047 0.6300177 0.6211744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6734293919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102845479370E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.06D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113575 -0.000011078 0.000245384 2 6 -0.000185901 0.000011351 -0.000205149 3 6 -0.000394118 -0.000005133 -0.000562157 4 6 -0.000394106 0.000005250 -0.000562175 5 6 -0.000185903 -0.000011295 -0.000205233 6 6 0.000113563 0.000011045 0.000245324 7 1 -0.000049292 0.000003787 -0.000084736 8 1 0.000033242 0.000002186 0.000045820 9 1 -0.000019022 0.000001519 -0.000024692 10 6 -0.000565479 0.000030272 -0.000864519 11 6 -0.000565447 -0.000030090 -0.000864543 12 1 -0.000019024 -0.000001513 -0.000024706 13 1 0.000033236 -0.000002190 0.000045810 14 1 -0.000049287 -0.000003767 -0.000084738 15 16 0.000886660 0.000000817 0.001615076 16 8 0.000199571 -0.000000377 0.000417663 17 8 0.001153685 -0.000000799 0.001025228 18 1 -0.000052977 -0.000007584 -0.000078831 19 1 -0.000052977 0.000007601 -0.000078826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615076 RMS 0.000406433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004163389 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 6.35261 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881741 -0.729347 0.488884 2 6 0 -1.886019 -1.416581 -0.102718 3 6 0 -0.771285 -0.744097 -0.791810 4 6 0 -0.771407 0.744375 -0.791540 5 6 0 -1.886243 1.416427 -0.102193 6 6 0 -2.881855 0.728816 0.489157 7 1 0 0.204567 -2.553434 -1.374514 8 1 0 -3.709872 -1.229621 0.989398 9 1 0 -1.867793 -2.506739 -0.101565 10 6 0 0.192746 -1.472745 -1.380890 11 6 0 0.192501 1.473393 -1.380364 12 1 0 -1.868188 2.506588 -0.100632 13 1 0 -3.710063 1.228773 0.989861 14 1 0 0.204146 2.554081 -1.373598 15 16 0 1.955617 0.000043 0.600983 16 8 0 3.143355 -0.000066 -0.151649 17 8 0 1.518821 -0.000241 1.935164 18 1 0 1.019293 1.054223 -1.937407 19 1 0 1.019476 -1.053243 -1.937776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874866 2.527166 1.488473 0.000000 5 C 2.438182 2.833007 2.527165 1.472994 0.000000 6 C 1.458163 2.438182 2.874866 2.468688 1.346755 7 H 4.040402 2.698231 2.136711 3.488256 4.663698 8 H 1.089307 2.134037 3.470408 3.962699 3.393931 9 H 2.129753 1.090312 2.187619 3.499697 3.923210 10 C 3.674394 2.440930 1.344359 2.488483 3.782139 11 C 4.218663 3.782139 2.488482 1.344359 2.440931 12 H 3.441815 3.923209 3.499696 2.187619 1.090312 13 H 2.184337 3.393930 3.962699 3.470408 2.134037 14 H 4.875699 4.663698 3.488255 2.136710 2.698232 15 S 4.893323 4.154537 3.151129 3.151160 4.154574 16 O 6.102779 5.225275 4.035814 4.035965 5.225490 17 O 4.689165 4.213302 3.637897 3.637926 4.213339 18 H 4.928091 4.232232 2.784335 2.148400 3.455625 19 H 4.605767 3.455626 2.148403 2.784340 4.232238 6 7 8 9 10 6 C 0.000000 7 H 4.875699 0.000000 8 H 2.184337 4.760609 0.000000 9 H 3.441815 2.432541 2.492887 0.000000 10 C 4.218663 1.080772 4.572505 2.636596 0.000000 11 C 3.674394 4.026849 5.305712 4.660643 2.946138 12 H 2.129752 5.614527 4.305720 5.013327 4.660644 13 H 1.089307 5.934618 2.458394 4.305720 5.305712 14 H 4.040403 5.107515 5.934618 5.614526 4.026849 15 S 4.893337 3.672739 5.810396 4.625581 3.033915 16 O 6.102873 4.080632 7.055531 5.603349 3.519361 17 O 4.689180 4.381783 5.453905 4.679739 3.863024 18 H 4.605764 3.741098 6.012249 4.938222 2.716332 19 H 4.928095 1.797752 5.564728 3.717613 1.081474 11 12 13 14 15 11 C 0.000000 12 H 2.636598 0.000000 13 H 4.572506 2.492887 0.000000 14 H 1.080772 2.432543 4.760610 0.000000 15 S 3.033987 4.625637 5.810415 3.672836 0.000000 16 O 3.519710 5.603703 7.055666 4.081148 1.406121 17 O 3.863088 4.679796 5.453925 4.381875 1.403862 18 H 1.081473 3.717614 5.564726 1.797754 2.903691 19 H 2.716337 4.938228 6.012254 3.741102 2.903630 16 17 18 19 16 O 0.000000 17 O 2.644598 0.000000 18 H 2.968517 4.044530 0.000000 19 H 2.968213 4.044480 2.107466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546482 0.6270254 0.6198519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3688127973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104667893758E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102803 -0.000010497 0.000217481 2 6 -0.000173515 0.000011439 -0.000190420 3 6 -0.000368503 -0.000005026 -0.000522098 4 6 -0.000368502 0.000005144 -0.000522127 5 6 -0.000173521 -0.000011385 -0.000190491 6 6 0.000102796 0.000010469 0.000217435 7 1 -0.000046147 0.000003120 -0.000077514 8 1 0.000030755 0.000002088 0.000041002 9 1 -0.000017602 0.000001491 -0.000022546 10 6 -0.000530684 0.000025339 -0.000800813 11 6 -0.000530696 -0.000025160 -0.000800885 12 1 -0.000017604 -0.000001485 -0.000022557 13 1 0.000030751 -0.000002093 0.000040994 14 1 -0.000046148 -0.000003102 -0.000077521 15 16 0.000835901 0.000000836 0.001522596 16 8 0.000172522 -0.000000396 0.000373722 17 8 0.001098267 -0.000000799 0.000962844 18 1 -0.000050438 -0.000006169 -0.000074556 19 1 -0.000050434 0.000006186 -0.000074547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522596 RMS 0.000380956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004292464 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 6.59698 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880432 -0.729358 0.492162 2 6 0 -1.888435 -1.416601 -0.105640 3 6 0 -0.776731 -0.744097 -0.799613 4 6 0 -0.776852 0.744378 -0.799344 5 6 0 -1.888659 1.416448 -0.105115 6 6 0 -2.880547 0.728826 0.492434 7 1 0 0.196404 -2.553082 -1.388190 8 1 0 -3.705749 -1.229607 0.997319 9 1 0 -1.870792 -2.506765 -0.105574 10 6 0 0.184840 -1.472442 -1.392918 11 6 0 0.184595 1.473093 -1.392395 12 1 0 -1.871188 2.506614 -0.104643 13 1 0 -3.705939 1.228757 0.997781 14 1 0 0.195983 2.553733 -1.387274 15 16 0 1.960343 0.000048 0.609476 16 8 0 3.145256 -0.000071 -0.147594 17 8 0 1.531172 -0.000250 1.946183 18 1 0 1.010435 1.052940 -1.950062 19 1 0 1.010619 -1.051957 -1.950428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468696 1.473006 0.000000 4 C 2.874880 2.527186 1.488475 0.000000 5 C 2.438203 2.833048 2.527186 1.473006 0.000000 6 C 1.458184 2.438203 2.874879 2.468696 1.346747 7 H 4.040868 2.698718 2.136783 3.488153 4.663790 8 H 1.089302 2.134037 3.470422 3.962707 3.393933 9 H 2.129750 1.090307 2.187614 3.499707 3.923253 10 C 3.674452 2.441040 1.344290 2.488267 3.781999 11 C 4.218617 3.781999 2.488266 1.344290 2.441041 12 H 3.441840 3.923253 3.499706 2.187614 1.090307 13 H 2.184337 3.393932 3.962707 3.470422 2.134037 14 H 4.875992 4.663790 3.488152 2.136782 2.698719 15 S 4.896826 4.163097 3.167153 3.167181 4.163129 16 O 6.103283 5.229374 4.044834 4.044986 5.229592 17 O 4.701917 4.231989 3.663211 3.663245 4.232032 18 H 4.927463 4.231308 2.783314 2.147966 3.455534 19 H 4.605496 3.455535 2.147969 2.783319 4.231314 6 7 8 9 10 6 C 0.000000 7 H 4.875992 0.000000 8 H 2.184337 4.761201 0.000000 9 H 3.441840 2.433218 2.492904 0.000000 10 C 4.218617 1.080713 4.572623 2.636798 0.000000 11 C 3.674453 4.026194 5.305666 4.660449 2.945534 12 H 2.129750 5.614531 4.305727 5.013379 4.660449 13 H 1.089302 5.934935 2.458364 4.305726 5.305665 14 H 4.040869 5.106815 5.934935 5.614530 4.026194 15 S 4.896839 3.690613 5.810944 4.633897 3.054541 16 O 6.103378 4.093002 7.053995 5.607674 3.533096 17 O 4.701935 4.406426 5.462325 4.697412 3.889672 18 H 4.605494 3.739217 6.011610 4.937114 2.714694 19 H 4.927467 1.797898 5.564611 3.717860 1.081450 11 12 13 14 15 11 C 0.000000 12 H 2.636800 0.000000 13 H 4.572624 2.492904 0.000000 14 H 1.080712 2.433220 4.761202 0.000000 15 S 3.054608 4.633947 5.810960 3.690702 0.000000 16 O 3.533448 5.608032 7.054132 4.093523 1.406120 17 O 3.889744 4.697479 5.462349 4.406529 1.403913 18 H 1.081450 3.717861 5.564609 1.797899 2.926113 19 H 2.714699 4.937120 6.011615 3.739221 2.926055 16 17 18 19 16 O 0.000000 17 O 2.643703 0.000000 18 H 2.985830 4.069533 0.000000 19 H 2.985523 4.069476 2.104896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437393 0.6240332 0.6185010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0651010534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106374150795E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092193 -0.000009833 0.000192237 2 6 -0.000162042 0.000011320 -0.000176800 3 6 -0.000345245 -0.000004991 -0.000485721 4 6 -0.000345255 0.000005110 -0.000485762 5 6 -0.000162050 -0.000011268 -0.000176862 6 6 0.000092185 0.000009809 0.000192203 7 1 -0.000043402 0.000002592 -0.000071305 8 1 0.000028344 0.000001984 0.000036672 9 1 -0.000016250 0.000001434 -0.000020527 10 6 -0.000500051 0.000021437 -0.000744787 11 6 -0.000500097 -0.000021263 -0.000744897 12 1 -0.000016252 -0.000001429 -0.000020537 13 1 0.000028342 -0.000001988 0.000036666 14 1 -0.000043407 -0.000002575 -0.000071318 15 16 0.000793642 0.000000861 0.001441143 16 8 0.000148198 -0.000000415 0.000334211 17 8 0.001047570 -0.000000802 0.000906705 18 1 -0.000048215 -0.000005023 -0.000070666 19 1 -0.000048208 0.000005040 -0.000070654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441143 RMS 0.000358399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004379648 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 6.84135 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879198 -0.729367 0.495253 2 6 0 -1.890842 -1.416616 -0.108528 3 6 0 -0.782171 -0.744096 -0.807347 4 6 0 -0.782293 0.744378 -0.807078 5 6 0 -1.891067 1.416463 -0.108005 6 6 0 -2.879313 0.728835 0.495524 7 1 0 0.188221 -2.552773 -1.401615 8 1 0 -3.701747 -1.229594 1.004916 9 1 0 -1.873743 -2.506783 -0.109458 10 6 0 0.176903 -1.472180 -1.404855 11 6 0 0.176657 1.472834 -1.404334 12 1 0 -1.874139 2.506634 -0.108529 13 1 0 -3.701938 1.228743 1.005376 14 1 0 0.187798 2.553427 -1.400702 15 16 0 1.965129 0.000054 0.618042 16 8 0 3.147009 -0.000076 -0.143746 17 8 0 1.543718 -0.000260 1.957265 18 1 0 1.001436 1.051796 -1.962860 19 1 0 1.001621 -1.050810 -1.963223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527202 1.488474 0.000000 5 C 2.438219 2.833079 2.527201 1.473018 0.000000 6 C 1.458203 2.438219 2.874892 2.468706 1.346740 7 H 4.041284 2.699153 2.136850 3.488062 4.663872 8 H 1.089297 2.134036 3.470436 3.962714 3.393932 9 H 2.129747 1.090302 2.187611 3.499712 3.923285 10 C 3.674499 2.441131 1.344227 2.488077 3.781876 11 C 4.218575 3.781875 2.488076 1.344227 2.441132 12 H 3.441860 3.923285 3.499712 2.187611 1.090302 13 H 2.184336 3.393932 3.962714 3.470436 2.134036 14 H 4.876254 4.663872 3.488061 2.136849 2.699154 15 S 4.900473 4.171734 3.183261 3.183286 4.171762 16 O 6.103717 5.233332 4.053688 4.053842 5.233552 17 O 4.715004 4.250855 3.688649 3.688686 4.250905 18 H 4.926884 4.230470 2.782390 2.147563 3.455437 19 H 4.605235 3.455438 2.147566 2.782395 4.230475 6 7 8 9 10 6 C 0.000000 7 H 4.876254 0.000000 8 H 2.184336 4.761727 0.000000 9 H 3.441860 2.433819 2.492918 0.000000 10 C 4.218574 1.080657 4.572721 2.636969 0.000000 11 C 3.674499 4.025625 5.305621 4.660278 2.945014 12 H 2.129747 5.614534 4.305730 5.013417 4.660278 13 H 1.089297 5.935217 2.458337 4.305730 5.305621 14 H 4.041284 5.106201 5.935218 5.614534 4.025624 15 S 4.900484 3.708550 5.811642 4.642243 3.075278 16 O 6.103813 4.105231 7.052418 5.611836 3.546691 17 O 4.715026 4.431113 5.471118 4.715193 3.916450 18 H 4.605233 3.737544 6.011020 4.936115 2.713241 19 H 4.926888 1.798032 5.564484 3.718067 1.081428 11 12 13 14 15 11 C 0.000000 12 H 2.636971 0.000000 13 H 4.572721 2.492918 0.000000 14 H 1.080657 2.433821 4.761728 0.000000 15 S 3.075340 4.642286 5.811656 3.708632 0.000000 16 O 3.547046 5.612198 7.052557 4.105758 1.406116 17 O 3.916530 4.715270 5.471147 4.431228 1.403960 18 H 1.081427 3.718067 5.564482 1.798033 2.948885 19 H 2.713246 4.936121 6.011024 3.737548 2.948829 16 17 18 19 16 O 0.000000 17 O 2.642875 0.000000 18 H 3.003181 4.094908 0.000000 19 H 3.002870 4.094844 2.102606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329857 0.6210402 0.6171200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7623707605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107977388081E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082109 -0.000009153 0.000169755 2 6 -0.000151652 0.000011064 -0.000164538 3 6 -0.000324348 -0.000005002 -0.000453063 4 6 -0.000324362 0.000005121 -0.000453108 5 6 -0.000151663 -0.000011013 -0.000164594 6 6 0.000082104 0.000009132 0.000169729 7 1 -0.000040988 0.000002168 -0.000065924 8 1 0.000026069 0.000001876 0.000032831 9 1 -0.000015010 0.000001361 -0.000018704 10 6 -0.000472974 0.000018365 -0.000695397 11 6 -0.000473052 -0.000018198 -0.000695542 12 1 -0.000015012 -0.000001355 -0.000018713 13 1 0.000026067 -0.000001880 0.000032826 14 1 -0.000040997 -0.000002152 -0.000065940 15 16 0.000757686 0.000000900 0.001368841 16 8 0.000126609 -0.000000438 0.000299439 17 8 0.001001926 -0.000000812 0.000856289 18 1 -0.000046262 -0.000004090 -0.000067102 19 1 -0.000046251 0.000004106 -0.000067086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368841 RMS 0.000338440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004436352 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 7.08572 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878046 -0.729376 0.498156 2 6 0 -1.893240 -1.416626 -0.111382 3 6 0 -0.787604 -0.744094 -0.815005 4 6 0 -0.787726 0.744378 -0.814736 5 6 0 -1.893465 1.416475 -0.110859 6 6 0 -2.878161 0.728843 0.498427 7 1 0 0.180015 -2.552502 -1.414810 8 1 0 -3.697879 -1.229582 1.012185 9 1 0 -1.876642 -2.506796 -0.113215 10 6 0 0.168937 -1.471955 -1.416702 11 6 0 0.168689 1.472612 -1.416183 12 1 0 -1.877038 2.506647 -0.112287 13 1 0 -3.698070 1.228729 1.012645 14 1 0 0.179591 2.553159 -1.413901 15 16 0 1.969979 0.000060 0.626679 16 8 0 3.148619 -0.000082 -0.140102 17 8 0 1.556454 -0.000271 1.968401 18 1 0 0.992301 1.050777 -1.975789 19 1 0 0.992488 -1.049788 -1.976147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473030 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527213 1.473030 0.000000 6 C 1.458219 2.438232 2.874904 2.468716 1.346734 7 H 4.041654 2.699542 2.136912 3.487983 4.663945 8 H 1.089292 2.134036 3.470450 3.962720 3.393929 9 H 2.129743 1.090297 2.187609 3.499714 3.923307 10 C 3.674535 2.441208 1.344169 2.487910 3.781766 11 C 4.218535 3.781766 2.487910 1.344170 2.441208 12 H 3.441875 3.923307 3.499714 2.187609 1.090297 13 H 2.184334 3.393929 3.962720 3.470450 2.134036 14 H 4.876489 4.663945 3.487982 2.136911 2.699542 15 S 4.904278 4.180454 3.199450 3.199472 4.180477 16 O 6.104092 5.237152 4.062375 4.062531 5.237375 17 O 4.728425 4.269888 3.714192 3.714234 4.269945 18 H 4.926351 4.229709 2.781553 2.147188 3.455335 19 H 4.604984 3.455336 2.147191 2.781559 4.229714 6 7 8 9 10 6 C 0.000000 7 H 4.876489 0.000000 8 H 2.184334 4.762193 0.000000 9 H 3.441875 2.434354 2.492931 0.000000 10 C 4.218535 1.080605 4.572800 2.637113 0.000000 11 C 3.674536 4.025130 5.305579 4.660127 2.944567 12 H 2.129743 5.614537 4.305730 5.013443 4.660128 13 H 1.089292 5.935469 2.458311 4.305730 5.305579 14 H 4.041654 5.105661 5.935469 5.614537 4.025129 15 S 4.904287 3.726555 5.812508 4.650619 3.096125 16 O 6.104189 4.117321 7.050813 5.615833 3.560144 17 O 4.728450 4.455848 5.480289 4.733068 3.943346 18 H 4.604981 3.736057 6.010475 4.935214 2.711952 19 H 4.926355 1.798155 5.564351 3.718239 1.081407 11 12 13 14 15 11 C 0.000000 12 H 2.637115 0.000000 13 H 4.572801 2.492931 0.000000 14 H 1.080605 2.434355 4.762194 0.000000 15 S 3.096182 4.650655 5.812519 3.726631 0.000000 16 O 3.560505 5.616199 7.050954 4.117856 1.406110 17 O 3.943436 4.733156 5.480322 4.455977 1.404002 18 H 1.081406 3.718239 5.564349 1.798157 2.971986 19 H 2.711956 4.935219 6.010479 3.736061 2.971931 16 17 18 19 16 O 0.000000 17 O 2.642115 0.000000 18 H 3.020556 4.120631 0.000000 19 H 3.020239 4.120559 2.100565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223952 0.6180461 0.6157078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4607133773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109489456801E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072791 -0.000008488 0.000149970 2 6 -0.000142409 0.000010727 -0.000153724 3 6 -0.000305726 -0.000005039 -0.000423993 4 6 -0.000305746 0.000005156 -0.000424047 5 6 -0.000142422 -0.000010678 -0.000153773 6 6 0.000072786 0.000008472 0.000149950 7 1 -0.000038849 0.000001827 -0.000061237 8 1 0.000023972 0.000001770 0.000029463 9 1 -0.000013899 0.000001282 -0.000017096 10 6 -0.000448960 0.000015948 -0.000651742 11 6 -0.000449067 -0.000015786 -0.000651915 12 1 -0.000013901 -0.000001277 -0.000017104 13 1 0.000023971 -0.000001774 0.000029460 14 1 -0.000038862 -0.000001812 -0.000061257 15 16 0.000726467 0.000000944 0.001304246 16 8 0.000107642 -0.000000463 0.000269357 17 8 0.000961258 -0.000000824 0.000811062 18 1 -0.000044530 -0.000003332 -0.000063819 19 1 -0.000044518 0.000003348 -0.000063801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304246 RMS 0.000320777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475373 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 7.33009 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876979 -0.729383 0.500875 2 6 0 -1.895631 -1.416633 -0.114202 3 6 0 -0.793029 -0.744090 -0.822585 4 6 0 -0.793151 0.744376 -0.822317 5 6 0 -1.895856 1.416483 -0.113680 6 6 0 -2.877094 0.728850 0.501145 7 1 0 0.171791 -2.552263 -1.427788 8 1 0 -3.694149 -1.229571 1.019134 9 1 0 -1.879491 -2.506803 -0.116847 10 6 0 0.160942 -1.471761 -1.428459 11 6 0 0.160692 1.472421 -1.427943 12 1 0 -1.879887 2.506656 -0.115920 13 1 0 -3.694341 1.228717 1.019593 14 1 0 0.171363 2.552924 -1.426885 15 16 0 1.974894 0.000066 0.635382 16 8 0 3.150090 -0.000089 -0.136650 17 8 0 1.569374 -0.000283 1.979583 18 1 0 0.983038 1.049868 -1.988829 19 1 0 0.983229 -1.048876 -1.989183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473041 0.000000 4 C 2.874916 2.527221 1.488466 0.000000 5 C 2.438242 2.833115 2.527221 1.473041 0.000000 6 C 1.458234 2.438241 2.874916 2.468727 1.346728 7 H 4.041984 2.699888 2.136970 3.487913 4.664010 8 H 1.089287 2.134037 3.470464 3.962726 3.393925 9 H 2.129738 1.090293 2.187607 3.499713 3.923321 10 C 3.674564 2.441270 1.344117 2.487763 3.781668 11 C 4.218499 3.781668 2.487763 1.344117 2.441271 12 H 3.441886 3.923321 3.499712 2.187607 1.090293 13 H 2.184332 3.393925 3.962726 3.470464 2.134037 14 H 4.876699 4.664009 3.487912 2.136969 2.699889 15 S 4.908244 4.189257 3.215716 3.215736 4.189276 16 O 6.104414 5.240840 4.070901 4.071059 5.241066 17 O 4.742175 4.289084 3.739831 3.739878 4.289148 18 H 4.925860 4.229017 2.780796 2.146841 3.455231 19 H 4.604744 3.455232 2.146843 2.780801 4.229022 6 7 8 9 10 6 C 0.000000 7 H 4.876699 0.000000 8 H 2.184332 4.762608 0.000000 9 H 3.441886 2.434829 2.492942 0.000000 10 C 4.218498 1.080556 4.572865 2.637234 0.000000 11 C 3.674564 4.024700 5.305540 4.659994 2.944183 12 H 2.129738 5.614539 4.305727 5.013459 4.659995 13 H 1.089287 5.935694 2.458287 4.305727 5.305539 14 H 4.041984 5.105187 5.935694 5.614538 4.024699 15 S 4.908251 3.744628 5.813546 4.659026 3.117072 16 O 6.104513 4.129274 7.049190 5.619670 3.573457 17 O 4.742203 4.480628 5.489835 4.751035 3.970350 18 H 4.604742 3.734734 6.009972 4.934400 2.710807 19 H 4.925864 1.798268 5.564215 3.718381 1.081388 11 12 13 14 15 11 C 0.000000 12 H 2.637235 0.000000 13 H 4.572866 2.492942 0.000000 14 H 1.080556 2.434830 4.762609 0.000000 15 S 3.117125 4.659054 5.813555 3.744696 0.000000 16 O 3.573825 5.620042 7.049333 4.129818 1.406101 17 O 3.970450 4.751135 5.489874 4.480773 1.404038 18 H 1.081387 3.718382 5.564213 1.798270 2.995387 19 H 2.710811 4.934405 6.009977 3.734738 2.995333 16 17 18 19 16 O 0.000000 17 O 2.641421 0.000000 18 H 3.037942 4.146674 0.000000 19 H 3.037618 4.146591 2.098744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119747 0.6150511 0.6142637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1602311241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110920906412E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064371 -0.000007875 0.000132714 2 6 -0.000134304 0.000010352 -0.000144324 3 6 -0.000289215 -0.000005076 -0.000398247 4 6 -0.000289247 0.000005192 -0.000398317 5 6 -0.000134323 -0.000010303 -0.000144373 6 6 0.000064365 0.000007859 0.000132698 7 1 -0.000036943 0.000001552 -0.000057132 8 1 0.000022082 0.000001671 0.000026530 9 1 -0.000012923 0.000001205 -0.000015704 10 6 -0.000427595 0.000014049 -0.000613075 11 6 -0.000427717 -0.000013893 -0.000613257 12 1 -0.000012925 -0.000001199 -0.000015708 13 1 0.000022084 -0.000001675 0.000026530 14 1 -0.000036955 -0.000001538 -0.000057152 15 16 0.000698873 0.000000992 0.001246255 16 8 0.000091088 -0.000000486 0.000243667 17 8 0.000925231 -0.000000842 0.000770441 18 1 -0.000042980 -0.000002714 -0.000060782 19 1 -0.000042966 0.000002730 -0.000060763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246255 RMS 0.000305126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508691 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 7.57446 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875997 -0.729390 0.503418 2 6 0 -1.898017 -1.416636 -0.116992 3 6 0 -0.798447 -0.744085 -0.830088 4 6 0 -0.798570 0.744373 -0.829822 5 6 0 -1.898242 1.416487 -0.116471 6 6 0 -2.876112 0.728857 0.503688 7 1 0 0.163551 -2.552053 -1.440562 8 1 0 -3.690556 -1.229560 1.025776 9 1 0 -1.882294 -2.506806 -0.120365 10 6 0 0.152924 -1.471595 -1.440124 11 6 0 0.152671 1.472258 -1.439612 12 1 0 -1.882691 2.506661 -0.119440 13 1 0 -3.690747 1.228705 1.026236 14 1 0 0.163120 2.552717 -1.439664 15 16 0 1.979870 0.000074 0.644144 16 8 0 3.151431 -0.000096 -0.133374 17 8 0 1.582476 -0.000295 1.990803 18 1 0 0.973660 1.049057 -2.001961 19 1 0 0.973853 -1.048061 -2.002310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468739 1.473053 0.000000 4 C 2.874928 2.527226 1.488458 0.000000 5 C 2.438248 2.833123 2.527226 1.473053 0.000000 6 C 1.458247 2.438248 2.874927 2.468738 1.346723 7 H 4.042278 2.700198 2.137023 3.487851 4.664066 8 H 1.089282 2.134037 3.470478 3.962732 3.393919 9 H 2.129733 1.090289 2.187606 3.499708 3.923328 10 C 3.674586 2.441322 1.344068 2.487634 3.781581 11 C 4.218465 3.781581 2.487633 1.344068 2.441323 12 H 3.441894 3.923328 3.499707 2.187606 1.090289 13 H 2.184329 3.393919 3.962731 3.470478 2.134037 14 H 4.876887 4.664066 3.487850 2.137022 2.700199 15 S 4.912369 4.198143 3.232055 3.232072 4.198156 16 O 6.104692 5.244405 4.079273 4.079435 5.244635 17 O 4.756246 4.308439 3.765560 3.765612 4.308511 18 H 4.925409 4.228389 2.780109 2.146518 3.455126 19 H 4.604516 3.455128 2.146521 2.780114 4.228394 6 7 8 9 10 6 C 0.000000 7 H 4.876887 0.000000 8 H 2.184329 4.762977 0.000000 9 H 3.441894 2.435251 2.492952 0.000000 10 C 4.218465 1.080511 4.572918 2.637335 0.000000 11 C 3.674587 4.024325 5.305503 4.659876 2.943852 12 H 2.129733 5.614539 4.305722 5.013467 4.659876 13 H 1.089282 5.935894 2.458266 4.305722 5.305502 14 H 4.042278 5.104770 5.935894 5.614539 4.024325 15 S 4.912374 3.762760 5.814755 4.667465 3.138106 16 O 6.104793 4.141093 7.047553 5.623358 3.586635 17 O 4.756277 4.505450 5.499748 4.769094 3.997449 18 H 4.604514 3.733555 6.009509 4.933664 2.709788 19 H 4.925413 1.798372 5.564078 3.718498 1.081369 11 12 13 14 15 11 C 0.000000 12 H 2.637336 0.000000 13 H 4.572919 2.492952 0.000000 14 H 1.080510 2.435253 4.762978 0.000000 15 S 3.138155 4.667485 5.814760 3.762821 0.000000 16 O 3.587011 5.623737 7.047699 4.141649 1.406090 17 O 3.997562 4.769207 5.499792 4.505613 1.404071 18 H 1.081368 3.718499 5.564076 1.798373 3.019055 19 H 2.709793 4.933669 6.009513 3.733559 3.019002 16 17 18 19 16 O 0.000000 17 O 2.640786 0.000000 18 H 3.055328 4.173004 0.000000 19 H 3.054995 4.172911 2.097118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017302 0.6127874 0.6120558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8610328853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112280996959E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.05D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056871 -0.000007298 0.000117739 2 6 -0.000127219 0.000009966 -0.000136204 3 6 -0.000274650 -0.000005112 -0.000375540 4 6 -0.000274681 0.000005226 -0.000375605 5 6 -0.000127238 -0.000009921 -0.000136248 6 6 0.000056870 0.000007285 0.000117730 7 1 -0.000035237 0.000001330 -0.000053531 8 1 0.000020397 0.000001578 0.000023997 9 1 -0.000012078 0.000001134 -0.000014511 10 6 -0.000408469 0.000012551 -0.000578688 11 6 -0.000408610 -0.000012399 -0.000578891 12 1 -0.000012081 -0.000001129 -0.000014517 13 1 0.000020397 -0.000001581 0.000023993 14 1 -0.000035253 -0.000001317 -0.000053555 15 16 0.000674129 0.000001054 0.001193986 16 8 0.000076692 -0.000000516 0.000221887 17 8 0.000893311 -0.000000866 0.000733870 18 1 -0.000041584 -0.000002215 -0.000057966 19 1 -0.000041567 0.000002230 -0.000057946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193986 RMS 0.000291216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004541990 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 7.81883 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875097 -0.729396 0.505795 2 6 0 -1.900401 -1.416637 -0.119757 3 6 0 -0.803860 -0.744079 -0.837519 4 6 0 -0.803984 0.744369 -0.837254 5 6 0 -1.900627 1.416488 -0.119237 6 6 0 -2.875212 0.728862 0.506065 7 1 0 0.155301 -2.551867 -1.453141 8 1 0 -3.687093 -1.229551 1.032132 9 1 0 -1.885057 -2.506806 -0.123784 10 6 0 0.144885 -1.471450 -1.451697 11 6 0 0.144630 1.472117 -1.451189 12 1 0 -1.885455 2.506662 -0.122860 13 1 0 -3.687285 1.228694 1.032591 14 1 0 0.154866 2.552535 -1.452249 15 16 0 1.984904 0.000082 0.652956 16 8 0 3.152650 -0.000104 -0.130258 17 8 0 1.595755 -0.000309 2.002052 18 1 0 0.964177 1.048331 -2.015164 19 1 0 0.964374 -1.047331 -2.015507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468751 1.473065 0.000000 4 C 2.874939 2.527227 1.488448 0.000000 5 C 2.438253 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438252 2.874939 2.468751 1.346718 7 H 4.042541 2.700475 2.137072 3.487795 4.664116 8 H 1.089277 2.134039 3.470492 3.962737 3.393912 9 H 2.129727 1.090285 2.187605 3.499700 3.923328 10 C 3.674604 2.441365 1.344024 2.487518 3.781502 11 C 4.218435 3.781502 2.487518 1.344024 2.441366 12 H 3.441898 3.923328 3.499700 2.187605 1.090285 13 H 2.184326 3.393912 3.962737 3.470492 2.134039 14 H 4.877056 4.664116 3.487794 2.137071 2.700476 15 S 4.916646 4.207110 3.248460 3.248474 4.207118 16 O 6.104929 5.247856 4.087503 4.087669 5.248091 17 O 4.770626 4.327952 3.791373 3.791431 4.328033 18 H 4.924995 4.227817 2.779484 2.146219 3.455023 19 H 4.604301 3.455024 2.146222 2.779489 4.227822 6 7 8 9 10 6 C 0.000000 7 H 4.877056 0.000000 8 H 2.184326 4.763307 0.000000 9 H 3.441898 2.435627 2.492961 0.000000 10 C 4.218435 1.080468 4.572962 2.637420 0.000000 11 C 3.674604 4.023998 5.305469 4.659771 2.943567 12 H 2.129727 5.614539 4.305716 5.013468 4.659771 13 H 1.089277 5.936073 2.458245 4.305716 5.305468 14 H 4.042542 5.104402 5.936074 5.614538 4.023998 15 S 4.916647 3.780944 5.816127 4.675940 3.159215 16 O 6.105032 4.152784 7.045905 5.626908 3.599682 17 O 4.770661 4.530311 5.510015 4.787250 4.024632 18 H 4.604299 3.732502 6.009083 4.932997 2.708880 19 H 4.924999 1.798467 5.563943 3.718595 1.081352 11 12 13 14 15 11 C 0.000000 12 H 2.637421 0.000000 13 H 4.572963 2.492961 0.000000 14 H 1.080467 2.435629 4.763308 0.000000 15 S 3.159259 4.675951 5.816127 3.780997 0.000000 16 O 3.600066 5.627294 7.046053 4.153352 1.406078 17 O 4.024758 4.787377 5.510064 4.530493 1.404100 18 H 1.081351 3.718595 5.563941 1.798469 3.042955 19 H 2.708884 4.933002 6.009087 3.732506 3.042902 16 17 18 19 16 O 0.000000 17 O 2.640202 0.000000 18 H 3.072703 4.199591 0.000000 19 H 3.072361 4.199486 2.095662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916661 0.6112791 0.6090610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5632269887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000352 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113577735246E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050306 -0.000006811 0.000104777 2 6 -0.000121087 0.000009592 -0.000129205 3 6 -0.000261743 -0.000005134 -0.000355465 4 6 -0.000261777 0.000005248 -0.000355537 5 6 -0.000121112 -0.000009548 -0.000129253 6 6 0.000050308 0.000006801 0.000104774 7 1 -0.000033697 0.000001151 -0.000050345 8 1 0.000018907 0.000001496 0.000021799 9 1 -0.000011351 0.000001069 -0.000013502 10 6 -0.000391286 0.000011374 -0.000548006 11 6 -0.000391449 -0.000011229 -0.000548231 12 1 -0.000011353 -0.000001065 -0.000013508 13 1 0.000018910 -0.000001499 0.000021801 14 1 -0.000033715 -0.000001139 -0.000050372 15 16 0.000651632 0.000001125 0.001146652 16 8 0.000064151 -0.000000551 0.000203530 17 8 0.000864951 -0.000000894 0.000700765 18 1 -0.000040307 -0.000001810 -0.000055348 19 1 -0.000040288 0.000001825 -0.000055325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146652 RMS 0.000278799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004589820 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 8.06320 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874274 -0.729400 0.508019 2 6 0 -1.902787 -1.416635 -0.122504 3 6 0 -0.809269 -0.744071 -0.844882 4 6 0 -0.809395 0.744364 -0.844619 5 6 0 -1.903013 1.416488 -0.121984 6 6 0 -2.874389 0.728867 0.508289 7 1 0 0.147045 -2.551702 -1.465533 8 1 0 -3.683753 -1.229542 1.038221 9 1 0 -1.887788 -2.506803 -0.127117 10 6 0 0.136831 -1.471325 -1.463176 11 6 0 0.136572 1.471995 -1.462674 12 1 0 -1.888187 2.506660 -0.126195 13 1 0 -3.683944 1.228684 1.038681 14 1 0 0.146605 2.552373 -1.464648 15 16 0 1.989989 0.000092 0.661812 16 8 0 3.153754 -0.000113 -0.127282 17 8 0 1.609209 -0.000323 2.013323 18 1 0 0.954602 1.047678 -2.028419 19 1 0 0.954804 -1.046676 -2.028755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473076 0.000000 4 C 2.874950 2.527226 1.488435 0.000000 5 C 2.438255 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346714 7 H 4.042778 2.700725 2.137118 3.487744 4.664160 8 H 1.089271 2.134040 3.470507 3.962742 3.393904 9 H 2.129721 1.090281 2.187605 3.499690 3.923324 10 C 3.674618 2.441400 1.343983 2.487415 3.781431 11 C 4.218408 3.781431 2.487414 1.343983 2.441401 12 H 3.441901 3.923323 3.499690 2.187605 1.090281 13 H 2.184322 3.393904 3.962742 3.470507 2.134040 14 H 4.877209 4.664159 3.487743 2.137117 2.700725 15 S 4.921064 4.216156 3.264928 3.264939 4.216157 16 O 6.105128 5.251205 4.095604 4.095774 5.251445 17 O 4.785302 4.347621 3.817268 3.817333 4.347711 18 H 4.924614 4.227295 2.778915 2.145942 3.454921 19 H 4.604099 3.454923 2.145945 2.778921 4.227300 6 7 8 9 10 6 C 0.000000 7 H 4.877208 0.000000 8 H 2.184322 4.763602 0.000000 9 H 3.441901 2.435964 2.492970 0.000000 10 C 4.218407 1.080428 4.572998 2.637490 0.000000 11 C 3.674618 4.023711 5.305437 4.659676 2.943319 12 H 2.129721 5.614536 4.305708 5.013463 4.659676 13 H 1.089272 5.936234 2.458226 4.305708 5.305437 14 H 4.042779 5.104075 5.936234 5.614536 4.023710 15 S 4.921062 3.799169 5.817648 4.684452 3.180383 16 O 6.105232 4.164350 7.044245 5.630332 3.612603 17 O 4.785341 4.555204 5.520620 4.805509 4.051887 18 H 4.604096 3.731558 6.008690 4.932391 2.708067 19 H 4.924618 1.798554 5.563812 3.718674 1.081336 11 12 13 14 15 11 C 0.000000 12 H 2.637491 0.000000 13 H 4.572999 2.492970 0.000000 14 H 1.080427 2.435965 4.763603 0.000000 15 S 3.180423 4.684452 5.817644 3.799216 0.000000 16 O 3.612998 5.630727 7.044396 4.164934 1.406065 17 O 4.052028 4.805651 5.520675 4.555409 1.404128 18 H 1.081335 3.718674 5.563809 1.798556 3.067052 19 H 2.708071 4.932396 6.008694 3.731562 3.066999 16 17 18 19 16 O 0.000000 17 O 2.639661 0.000000 18 H 3.090057 4.226404 0.000000 19 H 3.089704 4.226286 2.094354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817858 0.6097392 0.6060678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2669195028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000357 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114817937163E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044610 -0.000006369 0.000093580 2 6 -0.000115751 0.000009239 -0.000123200 3 6 -0.000250303 -0.000005133 -0.000337658 4 6 -0.000250340 0.000005247 -0.000337733 5 6 -0.000115768 -0.000009197 -0.000123237 6 6 0.000044601 0.000006362 0.000093562 7 1 -0.000032301 0.000001006 -0.000047515 8 1 0.000017603 0.000001418 0.000019897 9 1 -0.000010726 0.000001015 -0.000012645 10 6 -0.000375706 0.000010442 -0.000520468 11 6 -0.000375889 -0.000010305 -0.000520716 12 1 -0.000010730 -0.000001011 -0.000012651 13 1 0.000017605 -0.000001421 0.000019896 14 1 -0.000032322 -0.000000995 -0.000047543 15 16 0.000630915 0.000001201 0.001103555 16 8 0.000053180 -0.000000586 0.000188056 17 8 0.000839556 -0.000000927 0.000670601 18 1 -0.000039127 -0.000001481 -0.000052902 19 1 -0.000039107 0.000001495 -0.000052879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103555 RMS 0.000267639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653306 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 8.30757 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873523 -0.729405 0.510100 2 6 0 -1.905177 -1.416631 -0.125237 3 6 0 -0.814678 -0.744063 -0.852183 4 6 0 -0.814804 0.744358 -0.851921 5 6 0 -1.905404 1.416485 -0.124718 6 6 0 -2.873638 0.728871 0.510370 7 1 0 0.138789 -2.551554 -1.477747 8 1 0 -3.680524 -1.229534 1.044067 9 1 0 -1.890495 -2.506798 -0.130380 10 6 0 0.128764 -1.471215 -1.474563 11 6 0 0.128502 1.471888 -1.474067 12 1 0 -1.890895 2.506655 -0.129459 13 1 0 -3.680715 1.228675 1.044527 14 1 0 0.138343 2.552229 -1.476871 15 16 0 1.995119 0.000102 0.670705 16 8 0 3.154749 -0.000123 -0.124431 17 8 0 1.622833 -0.000339 2.024608 18 1 0 0.944948 1.047090 -2.041707 19 1 0 0.945155 -1.046084 -2.042036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468779 1.473087 0.000000 4 C 2.874961 2.527223 1.488421 0.000000 5 C 2.438256 2.833116 2.527222 1.473087 0.000000 6 C 1.458275 2.438255 2.874960 2.468779 1.346710 7 H 4.042992 2.700950 2.137160 3.487697 4.664197 8 H 1.089266 2.134042 3.470521 3.962748 3.393895 9 H 2.129715 1.090278 2.187605 3.499678 3.923315 10 C 3.674629 2.441429 1.343946 2.487321 3.781366 11 C 4.218383 3.781366 2.487321 1.343946 2.441430 12 H 3.441901 3.923315 3.499677 2.187605 1.090278 13 H 2.184318 3.393895 3.962747 3.470521 2.134042 14 H 4.877346 4.664197 3.487696 2.137159 2.700950 15 S 4.925612 4.225277 3.281452 3.281460 4.225271 16 O 6.105288 5.254460 4.103586 4.103761 5.254705 17 O 4.800259 4.367444 3.843242 3.843315 4.367545 18 H 4.924263 4.226818 2.778395 2.145685 3.454823 19 H 4.603909 3.454824 2.145688 2.778401 4.226823 6 7 8 9 10 6 C 0.000000 7 H 4.877346 0.000000 8 H 2.184318 4.763867 0.000000 9 H 3.441901 2.436266 2.492977 0.000000 10 C 4.218383 1.080390 4.573028 2.637549 0.000000 11 C 3.674630 4.023456 5.305408 4.659590 2.943103 12 H 2.129715 5.614532 4.305700 5.013453 4.659590 13 H 1.089266 5.936379 2.458208 4.305699 5.305407 14 H 4.042992 5.103782 5.936379 5.614532 4.023456 15 S 4.925607 3.817428 5.819307 4.693004 3.201598 16 O 6.105395 4.175797 7.042570 5.633643 3.625404 17 O 4.800304 4.580128 5.531544 4.823876 4.079205 18 H 4.603906 3.730708 6.008328 4.931838 2.707336 19 H 4.924268 1.798635 5.563685 3.718739 1.081320 11 12 13 14 15 11 C 0.000000 12 H 2.637551 0.000000 13 H 4.573029 2.492977 0.000000 14 H 1.080389 2.436267 4.763868 0.000000 15 S 3.201634 4.692992 5.819298 3.817467 0.000000 16 O 3.625811 5.634047 7.042725 4.176398 1.406052 17 O 4.079363 4.824035 5.531605 4.580357 1.404154 18 H 1.081320 3.718739 5.563682 1.798636 3.091314 19 H 2.707340 4.931843 6.008332 3.730712 3.091261 16 17 18 19 16 O 0.000000 17 O 2.639154 0.000000 18 H 3.107382 4.253416 0.000000 19 H 3.107016 4.253283 2.093174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720909 0.6081686 0.6030772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9722117235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116007313352E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039689 -0.000006010 0.000083845 2 6 -0.000111081 0.000008916 -0.000117975 3 6 -0.000240059 -0.000005126 -0.000321759 4 6 -0.000240102 0.000005236 -0.000321847 5 6 -0.000111105 -0.000008873 -0.000118016 6 6 0.000039686 0.000006004 0.000083835 7 1 -0.000031019 0.000000891 -0.000044982 8 1 0.000016461 0.000001355 0.000018239 9 1 -0.000010187 0.000000967 -0.000011920 10 6 -0.000361477 0.000009703 -0.000495576 11 6 -0.000361676 -0.000009571 -0.000495836 12 1 -0.000010192 -0.000000963 -0.000011927 13 1 0.000016462 -0.000001358 0.000018238 14 1 -0.000031042 -0.000000881 -0.000045015 15 16 0.000611597 0.000001284 0.001064052 16 8 0.000043495 -0.000000627 0.000174961 17 8 0.000816572 -0.000000961 0.000642883 18 1 -0.000038022 -0.000001217 -0.000050613 19 1 -0.000038000 0.000001230 -0.000050587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064052 RMS 0.000257521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738393 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 8.55194 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872837 -0.729408 0.512051 2 6 0 -1.907573 -1.416625 -0.127963 3 6 0 -0.820088 -0.744054 -0.859426 4 6 0 -0.820215 0.744351 -0.859166 5 6 0 -1.907801 1.416480 -0.127445 6 6 0 -2.872952 0.728874 0.512320 7 1 0 0.130535 -2.551420 -1.489794 8 1 0 -3.677396 -1.229526 1.049691 9 1 0 -1.893183 -2.506791 -0.133588 10 6 0 0.120689 -1.471117 -1.485858 11 6 0 0.120422 1.471794 -1.485368 12 1 0 -1.893583 2.506649 -0.132668 13 1 0 -3.677587 1.228666 1.050150 14 1 0 0.130083 2.552099 -1.488927 15 16 0 2.000288 0.000114 0.679630 16 8 0 3.155642 -0.000135 -0.121687 17 8 0 1.636624 -0.000356 2.035901 18 1 0 0.935225 1.046557 -2.055009 19 1 0 0.935437 -1.045547 -2.055330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473098 0.000000 4 C 2.874971 2.527217 1.488405 0.000000 5 C 2.438255 2.833106 2.527217 1.473098 0.000000 6 C 1.458282 2.438255 2.874971 2.468794 1.346707 7 H 4.043186 2.701153 2.137199 3.487653 4.664230 8 H 1.089261 2.134044 3.470536 3.962752 3.393886 9 H 2.129709 1.090275 2.187605 3.499663 3.923303 10 C 3.674639 2.441454 1.343912 2.487236 3.781306 11 C 4.218361 3.781306 2.487236 1.343912 2.441455 12 H 3.441899 3.923302 3.499663 2.187605 1.090274 13 H 2.184314 3.393886 3.962752 3.470536 2.134044 14 H 4.877471 4.664229 3.487652 2.137198 2.701154 15 S 4.930278 4.234470 3.298030 3.298033 4.234457 16 O 6.105409 5.257626 4.111459 4.111639 5.257878 17 O 4.815483 4.387421 3.869294 3.869375 4.387532 18 H 4.923940 4.226379 2.777918 2.145446 3.454728 19 H 4.603731 3.454729 2.145449 2.777923 4.226384 6 7 8 9 10 6 C 0.000000 7 H 4.877471 0.000000 8 H 2.184314 4.764108 0.000000 9 H 3.441899 2.436539 2.492984 0.000000 10 C 4.218361 1.080355 4.573054 2.637600 0.000000 11 C 3.674639 4.023229 5.305381 4.659511 2.942911 12 H 2.129709 5.614527 4.305690 5.013440 4.659511 13 H 1.089261 5.936510 2.458192 4.305690 5.305381 14 H 4.043187 5.103519 5.936511 5.614526 4.023228 15 S 4.930270 3.835714 5.821087 4.701596 3.222848 16 O 6.105519 4.187128 7.040876 5.636851 3.638089 17 O 4.815532 4.605079 5.542768 4.842358 4.106578 18 H 4.603729 3.729938 6.007994 4.931331 2.706674 19 H 4.923944 1.798709 5.563563 3.718792 1.081306 11 12 13 14 15 11 C 0.000000 12 H 2.637601 0.000000 13 H 4.573055 2.492984 0.000000 14 H 1.080354 2.436540 4.764109 0.000000 15 S 3.222880 4.701573 5.821073 3.835744 0.000000 16 O 3.638510 5.637265 7.041034 4.187749 1.406041 17 O 4.106754 4.842534 5.542836 4.605334 1.404181 18 H 1.081306 3.718793 5.563561 1.798710 3.115711 19 H 2.706679 4.931337 6.007998 3.729941 3.115657 16 17 18 19 16 O 0.000000 17 O 2.638674 0.000000 18 H 3.124668 4.280600 0.000000 19 H 3.124287 4.280451 2.092104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625824 0.6065682 0.6000906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6792018131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117150550176E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.90D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035448 -0.000005681 0.000075359 2 6 -0.000106935 0.000008618 -0.000113411 3 6 -0.000230819 -0.000005097 -0.000307435 4 6 -0.000230869 0.000005208 -0.000307527 5 6 -0.000106964 -0.000008580 -0.000113461 6 6 0.000035444 0.000005678 0.000075349 7 1 -0.000029832 0.000000797 -0.000042691 8 1 0.000015463 0.000001296 0.000016784 9 1 -0.000009721 0.000000926 -0.000011302 10 6 -0.000348320 0.000009114 -0.000472866 11 6 -0.000348534 -0.000008990 -0.000473143 12 1 -0.000009724 -0.000000923 -0.000011307 13 1 0.000015464 -0.000001298 0.000016783 14 1 -0.000029858 -0.000000787 -0.000042724 15 16 0.000593338 0.000001376 0.001027525 16 8 0.000034845 -0.000000669 0.000163790 17 8 0.000795496 -0.000001002 0.000617171 18 1 -0.000036973 -0.000001001 -0.000048459 19 1 -0.000036949 0.000001015 -0.000048432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027525 RMS 0.000248250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004842949 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 8.79631 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872211 -0.729411 0.513882 2 6 0 -1.909979 -1.416619 -0.130686 3 6 0 -0.825500 -0.744044 -0.866618 4 6 0 -0.825629 0.744343 -0.866360 5 6 0 -1.910207 1.416474 -0.130169 6 6 0 -2.872326 0.728877 0.514151 7 1 0 0.122289 -2.551298 -1.501680 8 1 0 -3.674358 -1.229519 1.055112 9 1 0 -1.895858 -2.506782 -0.136752 10 6 0 0.112609 -1.471030 -1.497061 11 6 0 0.112336 1.471709 -1.496578 12 1 0 -1.896260 2.506642 -0.135834 13 1 0 -3.674549 1.228657 1.055571 14 1 0 0.121829 2.551980 -1.500823 15 16 0 2.005491 0.000126 0.688581 16 8 0 3.156435 -0.000147 -0.119039 17 8 0 1.650578 -0.000375 2.047197 18 1 0 0.925445 1.046071 -2.068312 19 1 0 0.925663 -1.045057 -2.068624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473108 0.000000 4 C 2.874981 2.527209 1.488387 0.000000 5 C 2.438253 2.833093 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874981 2.468809 1.346704 7 H 4.043364 2.701340 2.137235 3.487611 4.664258 8 H 1.089256 2.134047 3.470551 3.962757 3.393877 9 H 2.129703 1.090272 2.187605 3.499647 3.923288 10 C 3.674648 2.441475 1.343880 2.487157 3.781251 11 C 4.218341 3.781251 2.487157 1.343880 2.441476 12 H 3.441896 3.923288 3.499647 2.187605 1.090271 13 H 2.184309 3.393876 3.962757 3.470551 2.134047 14 H 4.877586 4.664257 3.487610 2.137235 2.701340 15 S 4.935050 4.243732 3.314655 3.314655 4.243711 16 O 6.105489 5.260711 4.119231 4.119416 5.260970 17 O 4.830959 4.407548 3.895423 3.895512 4.407672 18 H 4.923641 4.225974 2.777478 2.145224 3.454637 19 H 4.603565 3.454639 2.145227 2.777484 4.225979 6 7 8 9 10 6 C 0.000000 7 H 4.877585 0.000000 8 H 2.184309 4.764327 0.000000 9 H 3.441896 2.436786 2.492991 0.000000 10 C 4.218340 1.080322 4.573077 2.637643 0.000000 11 C 3.674648 4.023023 5.305356 4.659438 2.942739 12 H 2.129703 5.614520 4.305680 5.013423 4.659438 13 H 1.089256 5.936630 2.458176 4.305680 5.305356 14 H 4.043364 5.103279 5.936630 5.614519 4.023022 15 S 4.935038 3.854019 5.822977 4.710232 3.244123 16 O 6.105601 4.198347 7.039157 5.639965 3.650661 17 O 4.831014 4.630055 5.554275 4.860958 4.133998 18 H 4.603562 3.729235 6.007684 4.930865 2.706072 19 H 4.923646 1.798777 5.563447 3.718837 1.081293 11 12 13 14 15 11 C 0.000000 12 H 2.637645 0.000000 13 H 4.573077 2.492990 0.000000 14 H 1.080321 2.436788 4.764328 0.000000 15 S 3.244150 4.710195 5.822956 3.854040 0.000000 16 O 3.651098 5.640390 7.039319 4.198990 1.406031 17 O 4.134193 4.861153 5.554351 4.630338 1.404208 18 H 1.081292 3.718838 5.563445 1.798779 3.140216 19 H 2.706076 4.930871 6.007688 3.729239 3.140161 16 17 18 19 16 O 0.000000 17 O 2.638216 0.000000 18 H 3.141903 4.307932 0.000000 19 H 3.141507 4.307765 2.091127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532603 0.6049389 0.5971090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3879808432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118251428042E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.87D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031807 -0.000005422 0.000067888 2 6 -0.000103232 0.000008351 -0.000109359 3 6 -0.000222341 -0.000005073 -0.000294371 4 6 -0.000222392 0.000005181 -0.000294472 5 6 -0.000103267 -0.000008311 -0.000109410 6 6 0.000031802 0.000005421 0.000067877 7 1 -0.000028724 0.000000723 -0.000040609 8 1 0.000014583 0.000001245 0.000015493 9 1 -0.000009314 0.000000891 -0.000010771 10 6 -0.000336026 0.000008643 -0.000451937 11 6 -0.000336256 -0.000008527 -0.000452227 12 1 -0.000009318 -0.000000888 -0.000010777 13 1 0.000014585 -0.000001248 0.000015494 14 1 -0.000028752 -0.000000714 -0.000040645 15 16 0.000575846 0.000001474 0.000993415 16 8 0.000026999 -0.000000713 0.000154154 17 8 0.000775890 -0.000001048 0.000593051 18 1 -0.000035958 -0.000000825 -0.000046411 19 1 -0.000035931 0.000000839 -0.000046383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993415 RMS 0.000239654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971716 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 9.04068 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871638 -0.729414 0.515602 2 6 0 -1.912394 -1.416611 -0.133410 3 6 0 -0.830915 -0.744033 -0.873761 4 6 0 -0.831046 0.744335 -0.873506 5 6 0 -1.912623 1.416468 -0.132895 6 6 0 -2.871753 0.728879 0.515871 7 1 0 0.114053 -2.551186 -1.513415 8 1 0 -3.671401 -1.229512 1.060347 9 1 0 -1.898526 -2.506772 -0.139884 10 6 0 0.104526 -1.470950 -1.508174 11 6 0 0.104248 1.471633 -1.507698 12 1 0 -1.898929 2.506633 -0.138968 13 1 0 -3.671592 1.228649 1.060806 14 1 0 0.113585 2.551871 -1.512569 15 16 0 2.010720 0.000141 0.697555 16 8 0 3.157132 -0.000161 -0.116473 17 8 0 1.664692 -0.000395 2.058491 18 1 0 0.915618 1.045624 -2.081599 19 1 0 0.915843 -1.044606 -2.081902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468824 1.473118 0.000000 4 C 2.874991 2.527200 1.488368 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438250 2.874990 2.468824 1.346702 7 H 4.043527 2.701510 2.137270 3.487571 4.664282 8 H 1.089250 2.134050 3.470566 3.962761 3.393867 9 H 2.129697 1.090269 2.187605 3.499630 3.923271 10 C 3.674656 2.441494 1.343851 2.487083 3.781198 11 C 4.218323 3.781198 2.487083 1.343851 2.441495 12 H 3.441892 3.923270 3.499629 2.187605 1.090268 13 H 2.184304 3.393867 3.962761 3.470566 2.134050 14 H 4.877691 4.664281 3.487570 2.137269 2.701511 15 S 4.939917 4.253059 3.331325 3.331320 4.253029 16 O 6.105522 5.263716 4.126906 4.127098 5.263983 17 O 4.846676 4.427826 3.921627 3.921726 4.427963 18 H 4.923364 4.225599 2.777070 2.145017 3.454550 19 H 4.603410 3.454552 2.145020 2.777076 4.225604 6 7 8 9 10 6 C 0.000000 7 H 4.877690 0.000000 8 H 2.184305 4.764529 0.000000 9 H 3.441892 2.437013 2.492997 0.000000 10 C 4.218322 1.080291 4.573097 2.637681 0.000000 11 C 3.674656 4.022835 5.305334 4.659369 2.942582 12 H 2.129697 5.614511 4.305669 5.013405 4.659369 13 H 1.089250 5.936739 2.458161 4.305669 5.305333 14 H 4.043527 5.103057 5.936740 5.614510 4.022834 15 S 4.939901 3.872339 5.824961 4.718911 3.265414 16 O 6.105638 4.209454 7.037405 5.642989 3.663121 17 O 4.846736 4.655054 5.566050 4.879682 4.161459 18 H 4.603407 3.728589 6.007396 4.930434 2.705518 19 H 4.923368 1.798841 5.563338 3.718875 1.081281 11 12 13 14 15 11 C 0.000000 12 H 2.637682 0.000000 13 H 4.573098 2.492997 0.000000 14 H 1.080290 2.437015 4.764530 0.000000 15 S 3.265435 4.718860 5.824934 3.872351 0.000000 16 O 3.663575 5.643428 7.037573 4.210122 1.406023 17 O 4.161676 4.879898 5.566134 4.655369 1.404237 18 H 1.081280 3.718876 5.563335 1.798842 3.164804 19 H 2.705523 4.930440 6.007401 3.728593 3.164749 16 17 18 19 16 O 0.000000 17 O 2.637773 0.000000 18 H 3.159077 4.335390 0.000000 19 H 3.158663 4.335205 2.090230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441243 0.6032819 0.5941336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0986352493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119312923027E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028647 -0.000005180 0.000061255 2 6 -0.000099852 0.000008103 -0.000105718 3 6 -0.000214478 -0.000005020 -0.000282312 4 6 -0.000214533 0.000005124 -0.000282418 5 6 -0.000099887 -0.000008065 -0.000105770 6 6 0.000028642 0.000005181 0.000061244 7 1 -0.000027677 0.000000664 -0.000038689 8 1 0.000013805 0.000001202 0.000014341 9 1 -0.000008948 0.000000861 -0.000010305 10 6 -0.000324358 0.000008254 -0.000432414 11 6 -0.000324606 -0.000008140 -0.000432720 12 1 -0.000008953 -0.000000857 -0.000010311 13 1 0.000013807 -0.000001204 0.000014340 14 1 -0.000027708 -0.000000654 -0.000038728 15 16 0.000558897 0.000001580 0.000961227 16 8 0.000019747 -0.000000761 0.000145699 17 8 0.000757354 -0.000001097 0.000570166 18 1 -0.000034964 -0.000000685 -0.000044459 19 1 -0.000034938 0.000000695 -0.000044430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961227 RMS 0.000231579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120272 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 9.28505 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871114 -0.729416 0.517219 2 6 0 -1.914820 -1.416602 -0.136141 3 6 0 -0.836335 -0.744022 -0.880862 4 6 0 -0.836467 0.744326 -0.880609 5 6 0 -1.915051 1.416460 -0.135627 6 6 0 -2.871229 0.728881 0.517488 7 1 0 0.105829 -2.551081 -1.525006 8 1 0 -3.668517 -1.229505 1.065411 9 1 0 -1.901192 -2.506761 -0.142994 10 6 0 0.096445 -1.470876 -1.519196 11 6 0 0.096161 1.471562 -1.518729 12 1 0 -1.901596 2.506623 -0.142080 13 1 0 -3.668707 1.228641 1.065870 14 1 0 0.105353 2.551770 -1.524172 15 16 0 2.015973 0.000157 0.706550 16 8 0 3.157731 -0.000176 -0.113983 17 8 0 1.678964 -0.000417 2.069779 18 1 0 0.905754 1.045210 -2.094858 19 1 0 0.905987 -1.044189 -2.095150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468840 1.473127 0.000000 4 C 2.875000 2.527189 1.488348 0.000000 5 C 2.438247 2.833062 2.527189 1.473127 0.000000 6 C 1.458297 2.438247 2.874999 2.468839 1.346700 7 H 4.043678 2.701669 2.137301 3.487532 4.664302 8 H 1.089245 2.134053 3.470580 3.962765 3.393857 9 H 2.129691 1.090266 2.187606 3.499611 3.923252 10 C 3.674663 2.441511 1.343825 2.487013 3.781149 11 C 4.218306 3.781149 2.487013 1.343825 2.441512 12 H 3.441887 3.923252 3.499611 2.187605 1.090265 13 H 2.184299 3.393857 3.962764 3.470580 2.134053 14 H 4.877788 4.664301 3.487530 2.137301 2.701669 15 S 4.944870 4.262449 3.348035 3.348026 4.262408 16 O 6.105504 5.266643 4.134485 4.134685 5.266919 17 O 4.862622 4.448253 3.947906 3.948016 4.448404 18 H 4.923106 4.225249 2.776691 2.144823 3.454468 19 H 4.603264 3.454470 2.144827 2.776696 4.225255 6 7 8 9 10 6 C 0.000000 7 H 4.877787 0.000000 8 H 2.184300 4.764715 0.000000 9 H 3.441887 2.437223 2.493003 0.000000 10 C 4.218305 1.080262 4.573116 2.637715 0.000000 11 C 3.674664 4.022660 5.305312 4.659304 2.942438 12 H 2.129691 5.614500 4.305659 5.013384 4.659304 13 H 1.089245 5.936840 2.458147 4.305658 5.305312 14 H 4.043679 5.102851 5.936840 5.614500 4.022659 15 S 4.944848 3.890669 5.827029 4.727636 3.286712 16 O 6.105624 4.220451 7.035615 5.645928 3.675467 17 O 4.862689 4.680077 5.578079 4.898535 4.188957 18 H 4.603261 3.727992 6.007127 4.930032 2.705006 19 H 4.923110 1.798900 5.563234 3.718909 1.081269 11 12 13 14 15 11 C 0.000000 12 H 2.637717 0.000000 13 H 4.573117 2.493003 0.000000 14 H 1.080261 2.437224 4.764716 0.000000 15 S 3.286728 4.727567 5.826995 3.890671 0.000000 16 O 3.675940 5.646382 7.035788 4.221146 1.406019 17 O 4.189198 4.898774 5.578172 4.680427 1.404268 18 H 1.081268 3.718909 5.563232 1.798902 3.189453 19 H 2.705011 4.930038 6.007132 3.727996 3.189397 16 17 18 19 16 O 0.000000 17 O 2.637342 0.000000 18 H 3.176177 4.362957 0.000000 19 H 3.175742 4.362751 2.089399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351735 0.6015984 0.5911657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8112465016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000370 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120337314131E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.78D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025897 -0.000004990 0.000055299 2 6 -0.000096719 0.000007881 -0.000102377 3 6 -0.000207051 -0.000004969 -0.000271017 4 6 -0.000207108 0.000005073 -0.000271124 5 6 -0.000096759 -0.000007844 -0.000102434 6 6 0.000025891 0.000004992 0.000055286 7 1 -0.000026673 0.000000616 -0.000036900 8 1 0.000013107 0.000001162 0.000013293 9 1 -0.000008620 0.000000834 -0.000009895 10 6 -0.000313158 0.000007935 -0.000413990 11 6 -0.000313424 -0.000007829 -0.000414315 12 1 -0.000008625 -0.000000831 -0.000009903 13 1 0.000013107 -0.000001164 0.000013290 14 1 -0.000026704 -0.000000607 -0.000036940 15 16 0.000542272 0.000001694 0.000930503 16 8 0.000012929 -0.000000811 0.000138137 17 8 0.000739563 -0.000001153 0.000548215 18 1 -0.000033978 -0.000000566 -0.000042580 19 1 -0.000033948 0.000000577 -0.000042549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930503 RMS 0.000223894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292527 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 9.52943 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870633 -0.729418 0.518740 2 6 0 -1.917259 -1.416593 -0.138881 3 6 0 -0.841758 -0.744010 -0.887921 4 6 0 -0.841893 0.744316 -0.887671 5 6 0 -1.917490 1.416452 -0.138368 6 6 0 -2.870749 0.728883 0.519009 7 1 0 0.097622 -2.550982 -1.536459 8 1 0 -3.665697 -1.229499 1.070316 9 1 0 -1.903858 -2.506749 -0.146091 10 6 0 0.088368 -1.470806 -1.530130 11 6 0 0.088077 1.471496 -1.529672 12 1 0 -1.904265 2.506613 -0.145179 13 1 0 -3.665887 1.228634 1.070776 14 1 0 0.097136 2.551675 -1.535639 15 16 0 2.021243 0.000174 0.715564 16 8 0 3.158232 -0.000193 -0.111562 17 8 0 1.693394 -0.000441 2.081059 18 1 0 0.895863 1.044825 -2.108076 19 1 0 0.896104 -1.043800 -2.108358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468855 1.473137 0.000000 4 C 2.875008 2.527177 1.488326 0.000000 5 C 2.438243 2.833045 2.527177 1.473136 0.000000 6 C 1.458301 2.438243 2.875008 2.468854 1.346699 7 H 4.043820 2.701816 2.137331 3.487493 4.664319 8 H 1.089240 2.134056 3.470594 3.962768 3.393847 9 H 2.129686 1.090263 2.187606 3.499591 3.923232 10 C 3.674671 2.441526 1.343800 2.486947 3.781101 11 C 4.218291 3.781101 2.486946 1.343800 2.441527 12 H 3.441882 3.923232 3.499591 2.187606 1.090262 13 H 2.184294 3.393847 3.962767 3.470594 2.134057 14 H 4.877878 4.664318 3.487491 2.137331 2.701817 15 S 4.949899 4.271897 3.364781 3.364767 4.271845 16 O 6.105429 5.269491 4.141970 4.142178 5.269777 17 O 4.878791 4.468830 3.974260 3.974381 4.468997 18 H 4.922864 4.224922 2.776335 2.144642 3.454391 19 H 4.603128 3.454392 2.144646 2.776341 4.224927 6 7 8 9 10 6 C 0.000000 7 H 4.877878 0.000000 8 H 2.184294 4.764889 0.000000 9 H 3.441882 2.437417 2.493009 0.000000 10 C 4.218290 1.080234 4.573133 2.637746 0.000000 11 C 3.674672 4.022495 5.305292 4.659242 2.942302 12 H 2.129685 5.614488 4.305648 5.013362 4.659242 13 H 1.089240 5.936933 2.458133 4.305648 5.305292 14 H 4.043821 5.102657 5.936934 5.614488 4.022494 15 S 4.949872 3.909006 5.829171 4.736405 3.308010 16 O 6.105553 4.231334 7.033778 5.648785 3.687696 17 O 4.878865 4.705124 5.590353 4.917520 4.216488 18 H 4.603125 3.727434 6.006876 4.929656 2.704528 19 H 4.922869 1.798955 5.563136 3.718938 1.081259 11 12 13 14 15 11 C 0.000000 12 H 2.637748 0.000000 13 H 4.573134 2.493008 0.000000 14 H 1.080233 2.437419 4.764890 0.000000 15 S 3.308021 4.736319 5.829129 3.908997 0.000000 16 O 3.688190 5.649254 7.033956 4.232059 1.406016 17 O 4.216754 4.917784 5.590456 4.705511 1.404301 18 H 1.081258 3.718939 5.563134 1.798957 3.214144 19 H 2.704533 4.929662 6.006881 3.727438 3.214087 16 17 18 19 16 O 0.000000 17 O 2.636918 0.000000 18 H 3.193187 4.390614 0.000000 19 H 3.192730 4.390385 2.088625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264070 0.5998892 0.5882064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5258918095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121326287515E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023463 -0.000004832 0.000049875 2 6 -0.000093751 0.000007675 -0.000099237 3 6 -0.000199941 -0.000004909 -0.000260312 4 6 -0.000199997 0.000005015 -0.000260416 5 6 -0.000093795 -0.000007639 -0.000099306 6 6 0.000023463 0.000004833 0.000049866 7 1 -0.000025696 0.000000578 -0.000035209 8 1 0.000012469 0.000001126 0.000012326 9 1 -0.000008321 0.000000810 -0.000009531 10 6 -0.000302256 0.000007657 -0.000396377 11 6 -0.000302547 -0.000007557 -0.000396737 12 1 -0.000008327 -0.000000808 -0.000009537 13 1 0.000012470 -0.000001128 0.000012325 14 1 -0.000025735 -0.000000569 -0.000035255 15 16 0.000525816 0.000001808 0.000900859 16 8 0.000006394 -0.000000860 0.000131232 17 8 0.000722239 -0.000001210 0.000526928 18 1 -0.000032990 -0.000000468 -0.000040764 19 1 -0.000032957 0.000000480 -0.000040730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900859 RMS 0.000216490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492002 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 9.77380 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870194 -0.729419 0.520170 2 6 0 -1.919711 -1.416583 -0.141633 3 6 0 -0.847186 -0.743998 -0.894943 4 6 0 -0.847323 0.744306 -0.894696 5 6 0 -1.919944 1.416443 -0.141122 6 6 0 -2.870310 0.728884 0.520438 7 1 0 0.089435 -2.550888 -1.547779 8 1 0 -3.662937 -1.229493 1.075072 9 1 0 -1.906529 -2.506737 -0.149181 10 6 0 0.080299 -1.470740 -1.540973 11 6 0 0.080000 1.471432 -1.540525 12 1 0 -1.906937 2.506602 -0.148272 13 1 0 -3.663128 1.228627 1.075532 14 1 0 0.088937 2.551584 -1.546974 15 16 0 2.026527 0.000194 0.724596 16 8 0 3.158629 -0.000211 -0.109207 17 8 0 1.707984 -0.000466 2.092328 18 1 0 0.885954 1.044463 -2.121243 19 1 0 0.886205 -1.043435 -2.121511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875016 2.527164 1.488303 0.000000 5 C 2.438239 2.833026 2.527164 1.473145 0.000000 6 C 1.458304 2.438238 2.875015 2.468869 1.346698 7 H 4.043953 2.701955 2.137360 3.487454 4.664333 8 H 1.089235 2.134060 3.470608 3.962770 3.393837 9 H 2.129681 1.090260 2.187606 3.499570 3.923212 10 C 3.674679 2.441541 1.343777 2.486882 3.781055 11 C 4.218276 3.781055 2.486882 1.343777 2.441542 12 H 3.441876 3.923211 3.499570 2.187606 1.090260 13 H 2.184289 3.393837 3.962770 3.470608 2.134060 14 H 4.877962 4.664332 3.487453 2.137359 2.701956 15 S 4.954997 4.281402 3.381560 3.381541 4.281338 16 O 6.105290 5.272258 4.149356 4.149573 5.272555 17 O 4.895178 4.489558 4.000689 4.000824 4.489743 18 H 4.922638 4.224613 2.776000 2.144472 3.454317 19 H 4.603000 3.454319 2.144476 2.776006 4.224619 6 7 8 9 10 6 C 0.000000 7 H 4.877962 0.000000 8 H 2.184289 4.765053 0.000000 9 H 3.441876 2.437600 2.493014 0.000000 10 C 4.218276 1.080209 4.573151 2.637775 0.000000 11 C 3.674680 4.022338 5.305273 4.659181 2.942172 12 H 2.129680 5.614475 4.305637 5.013339 4.659181 13 H 1.089235 5.937021 2.458119 4.305637 5.305273 14 H 4.043954 5.102472 5.937021 5.614474 4.022337 15 S 4.954965 3.927344 5.831378 4.745220 3.329302 16 O 6.105419 4.242098 7.031886 5.651557 3.699801 17 O 4.895259 4.730193 5.602866 4.936644 4.244047 18 H 4.602997 3.726910 6.006639 4.929301 2.704078 19 H 4.922642 1.799008 5.563044 3.718965 1.081249 11 12 13 14 15 11 C 0.000000 12 H 2.637777 0.000000 13 H 4.573152 2.493014 0.000000 14 H 1.080208 2.437602 4.765054 0.000000 15 S 3.329307 4.745115 5.831327 3.927324 0.000000 16 O 3.700320 5.652044 7.032071 4.242858 1.406017 17 O 4.244342 4.936936 5.602980 4.730623 1.404337 18 H 1.081248 3.718966 5.563041 1.799009 3.238858 19 H 2.704083 4.929308 6.006644 3.726914 3.238799 16 17 18 19 16 O 0.000000 17 O 2.636500 0.000000 18 H 3.210091 4.418347 0.000000 19 H 3.209610 4.418092 2.087898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178242 0.5981554 0.5852566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2426443281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122281036107E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021295 -0.000004686 0.000044895 2 6 -0.000090931 0.000007482 -0.000096304 3 6 -0.000192998 -0.000004850 -0.000249961 4 6 -0.000193067 0.000004953 -0.000250096 5 6 -0.000090982 -0.000007447 -0.000096371 6 6 0.000021288 0.000004690 0.000044881 7 1 -0.000024745 0.000000546 -0.000033598 8 1 0.000011879 0.000001094 0.000011428 9 1 -0.000008036 0.000000790 -0.000009184 10 6 -0.000291549 0.000007418 -0.000379417 11 6 -0.000291858 -0.000007324 -0.000379778 12 1 -0.000008042 -0.000000786 -0.000009192 13 1 0.000011881 -0.000001095 0.000011426 14 1 -0.000024778 -0.000000539 -0.000033640 15 16 0.000509394 0.000001935 0.000871979 16 8 0.000000011 -0.000000916 0.000124820 17 8 0.000705175 -0.000001273 0.000506044 18 1 -0.000031986 -0.000000388 -0.000038984 19 1 -0.000031951 0.000000397 -0.000038948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871979 RMS 0.000209279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718054 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 10.01817 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869793 -0.729421 0.521511 2 6 0 -1.922176 -1.416573 -0.144399 3 6 0 -0.852617 -0.743985 -0.901927 4 6 0 -0.852756 0.744295 -0.901683 5 6 0 -1.922411 1.416434 -0.143891 6 6 0 -2.869909 0.728886 0.521779 7 1 0 0.081268 -2.550798 -1.558970 8 1 0 -3.660234 -1.229487 1.079685 9 1 0 -1.909207 -2.506725 -0.152271 10 6 0 0.072241 -1.470676 -1.551725 11 6 0 0.071934 1.471372 -1.551289 12 1 0 -1.909618 2.506591 -0.151365 13 1 0 -3.660424 1.228620 1.080145 14 1 0 0.080759 2.551497 -1.558182 15 16 0 2.031821 0.000216 0.733645 16 8 0 3.158919 -0.000232 -0.106916 17 8 0 1.722735 -0.000495 2.103584 18 1 0 0.876036 1.044121 -2.134345 19 1 0 0.876298 -1.043089 -2.134600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468884 1.473153 0.000000 4 C 2.875023 2.527150 1.488280 0.000000 5 C 2.438234 2.833007 2.527150 1.473153 0.000000 6 C 1.458306 2.438234 2.875022 2.468883 1.346697 7 H 4.044080 2.702086 2.137387 3.487416 4.664345 8 H 1.089230 2.134064 3.470621 3.962772 3.393827 9 H 2.129676 1.090258 2.187606 3.499548 3.923191 10 C 3.674688 2.441556 1.343756 2.486820 3.781010 11 C 4.218263 3.781010 2.486819 1.343756 2.441557 12 H 3.441870 3.923190 3.499548 2.187606 1.090257 13 H 2.184283 3.393827 3.962772 3.470621 2.134064 14 H 4.878042 4.664344 3.487414 2.137386 2.702087 15 S 4.960159 4.290961 3.398368 3.398343 4.290884 16 O 6.105080 5.274937 4.156637 4.156864 5.275246 17 O 4.911781 4.510442 4.027196 4.027344 4.510645 18 H 4.922424 4.224322 2.775684 2.144312 3.454248 19 H 4.602880 3.454250 2.144316 2.775690 4.224328 6 7 8 9 10 6 C 0.000000 7 H 4.878041 0.000000 8 H 2.184283 4.765208 0.000000 9 H 3.441870 2.437773 2.493020 0.000000 10 C 4.218262 1.080184 4.573168 2.637803 0.000000 11 C 3.674689 4.022188 5.305256 4.659123 2.942048 12 H 2.129675 5.614460 4.305626 5.013316 4.659122 13 H 1.089230 5.937103 2.458106 4.305626 5.305255 14 H 4.044080 5.102295 5.937104 5.614459 4.022187 15 S 4.960121 3.945682 5.833643 4.754082 3.350581 16 O 6.105214 4.252739 7.029932 5.654243 3.711774 17 O 4.911871 4.755288 5.615616 4.955913 4.271633 18 H 4.602877 3.726413 6.006416 4.928966 2.703652 19 H 4.922429 1.799057 5.562957 3.718991 1.081240 11 12 13 14 15 11 C 0.000000 12 H 2.637805 0.000000 13 H 4.573169 2.493020 0.000000 14 H 1.080183 2.437775 4.765209 0.000000 15 S 3.350578 4.753955 5.833583 3.945649 0.000000 16 O 3.712318 5.654750 7.030124 4.253535 1.406021 17 O 4.271959 4.956234 5.615741 4.755762 1.404375 18 H 1.081239 3.718991 5.562954 1.799059 3.263578 19 H 2.703658 4.928973 6.006421 3.726418 3.263517 16 17 18 19 16 O 0.000000 17 O 2.636084 0.000000 18 H 3.226871 4.446140 0.000000 19 H 3.226362 4.445859 2.087211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094242 0.5963979 0.5823173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9615782083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000375 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123202352778E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019297 -0.000004532 0.000040250 2 6 -0.000088163 0.000007291 -0.000093432 3 6 -0.000186195 -0.000004758 -0.000239929 4 6 -0.000186265 0.000004859 -0.000240064 5 6 -0.000088218 -0.000007256 -0.000093504 6 6 0.000019289 0.000004538 0.000040231 7 1 -0.000023805 0.000000518 -0.000032049 8 1 0.000011325 0.000001065 0.000010579 9 1 -0.000007767 0.000000769 -0.000008871 10 6 -0.000280896 0.000007191 -0.000362861 11 6 -0.000281219 -0.000007103 -0.000363241 12 1 -0.000007774 -0.000000766 -0.000008879 13 1 0.000011327 -0.000001066 0.000010578 14 1 -0.000023844 -0.000000512 -0.000032096 15 16 0.000492903 0.000002067 0.000843560 16 8 -0.000006264 -0.000000972 0.000118704 17 8 0.000688155 -0.000001341 0.000485466 18 1 -0.000030960 -0.000000317 -0.000037239 19 1 -0.000030925 0.000000327 -0.000037203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843560 RMS 0.000202182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005961967 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 10.26254 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869429 -0.729422 0.522766 2 6 0 -1.924657 -1.416563 -0.147183 3 6 0 -0.858049 -0.743971 -0.908874 4 6 0 -0.858192 0.744284 -0.908634 5 6 0 -1.924892 1.416425 -0.146677 6 6 0 -2.869546 0.728886 0.523034 7 1 0 0.073127 -2.550711 -1.570036 8 1 0 -3.657585 -1.229481 1.084159 9 1 0 -1.911894 -2.506713 -0.155366 10 6 0 0.064198 -1.470613 -1.562386 11 6 0 0.063883 1.471313 -1.561961 12 1 0 -1.912307 2.506579 -0.154463 13 1 0 -3.657775 1.228613 1.084619 14 1 0 0.072604 2.551413 -1.569265 15 16 0 2.037121 0.000240 0.742711 16 8 0 3.159094 -0.000254 -0.104691 17 8 0 1.737651 -0.000526 2.114826 18 1 0 0.866120 1.043797 -2.147372 19 1 0 0.866392 -1.042761 -2.147612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468897 1.473161 0.000000 4 C 2.875029 2.527135 1.488255 0.000000 5 C 2.438229 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438229 2.875028 2.468897 1.346697 7 H 4.044200 2.702210 2.137412 3.487377 4.664354 8 H 1.089225 2.134068 3.470634 3.962773 3.393818 9 H 2.129671 1.090255 2.187606 3.499526 3.923169 10 C 3.674697 2.441570 1.343736 2.486758 3.780966 11 C 4.218250 3.780967 2.486758 1.343737 2.441571 12 H 3.441863 3.923168 3.499525 2.187606 1.090255 13 H 2.184277 3.393817 3.962773 3.470634 2.134068 14 H 4.878117 4.664354 3.487376 2.137412 2.702211 15 S 4.965382 4.300572 3.415200 3.415169 4.300482 16 O 6.104792 5.277524 4.163805 4.164043 5.277847 17 O 4.928603 4.531484 4.053780 4.053943 4.531707 18 H 4.922222 4.224045 2.775383 2.144162 3.454183 19 H 4.602767 3.454185 2.144166 2.775390 4.224051 6 7 8 9 10 6 C 0.000000 7 H 4.878117 0.000000 8 H 2.184278 4.765355 0.000000 9 H 3.441863 2.437937 2.493026 0.000000 10 C 4.218249 1.080161 4.573184 2.637830 0.000000 11 C 3.674697 4.022042 5.305239 4.659065 2.941926 12 H 2.129671 5.614444 4.305615 5.013292 4.659065 13 H 1.089225 5.937181 2.458094 4.305615 5.305237 14 H 4.044201 5.102124 5.937181 5.614443 4.022041 15 S 4.965336 3.964015 5.835964 4.762990 3.371839 16 O 6.104931 4.263245 7.027907 5.656839 3.723602 17 O 4.928702 4.780407 5.628603 4.975331 4.299243 18 H 4.602763 3.725941 6.006204 4.928647 2.703247 19 H 4.922227 1.799104 5.562875 3.719015 1.081232 11 12 13 14 15 11 C 0.000000 12 H 2.637832 0.000000 13 H 4.573185 2.493026 0.000000 14 H 1.080160 2.437939 4.765357 0.000000 15 S 3.371830 4.762840 5.835893 3.963968 0.000000 16 O 3.724175 5.657368 7.028107 4.264083 1.406028 17 O 4.299602 4.975685 5.628741 4.780931 1.404416 18 H 1.081231 3.719016 5.562872 1.799106 3.288287 19 H 2.703253 4.928654 6.006209 3.725946 3.288225 16 17 18 19 16 O 0.000000 17 O 2.635670 0.000000 18 H 3.243505 4.473982 0.000000 19 H 3.242967 4.473671 2.086558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012068 0.5946175 0.5793896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6827633323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124090716088E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017441 -0.000004428 0.000035865 2 6 -0.000085450 0.000007114 -0.000090616 3 6 -0.000179415 -0.000004695 -0.000230075 4 6 -0.000179490 0.000004795 -0.000230217 5 6 -0.000085508 -0.000007081 -0.000090696 6 6 0.000017432 0.000004435 0.000035842 7 1 -0.000022864 0.000000497 -0.000030539 8 1 0.000010793 0.000001036 0.000009771 9 1 -0.000007510 0.000000750 -0.000008567 10 6 -0.000270247 0.000006983 -0.000346598 11 6 -0.000270590 -0.000006901 -0.000346997 12 1 -0.000007519 -0.000000747 -0.000008576 13 1 0.000010795 -0.000001037 0.000009770 14 1 -0.000022906 -0.000000491 -0.000030589 15 16 0.000476300 0.000002205 0.000815427 16 8 -0.000012531 -0.000001032 0.000112785 17 8 0.000671053 -0.000001412 0.000465003 18 1 -0.000029911 -0.000000257 -0.000035514 19 1 -0.000029872 0.000000266 -0.000035476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815427 RMS 0.000195150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243067 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 10.50691 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869103 -0.729422 0.523936 2 6 0 -1.927152 -1.416553 -0.149986 3 6 0 -0.863482 -0.743958 -0.915785 4 6 0 -0.863628 0.744273 -0.915549 5 6 0 -1.927390 1.416416 -0.149482 6 6 0 -2.869220 0.728887 0.524203 7 1 0 0.065015 -2.550626 -1.580977 8 1 0 -3.654991 -1.229475 1.088495 9 1 0 -1.914593 -2.506700 -0.158470 10 6 0 0.056176 -1.470552 -1.572951 11 6 0 0.055850 1.471255 -1.572540 12 1 0 -1.915009 2.506568 -0.157571 13 1 0 -3.655181 1.228606 1.088955 14 1 0 0.064477 2.551331 -1.580225 15 16 0 2.042425 0.000266 0.751795 16 8 0 3.159146 -0.000279 -0.102533 17 8 0 1.752737 -0.000560 2.126054 18 1 0 0.856213 1.043486 -2.160313 19 1 0 0.856497 -1.042448 -2.160537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875034 2.527120 1.488230 0.000000 5 C 2.438224 2.832969 2.527120 1.473168 0.000000 6 C 1.458309 2.438224 2.875034 2.468911 1.346696 7 H 4.044315 2.702329 2.137437 3.487338 4.664362 8 H 1.089219 2.134071 3.470646 3.962774 3.393808 9 H 2.129668 1.090253 2.187606 3.499503 3.923147 10 C 3.674706 2.441584 1.343718 2.486698 3.780923 11 C 4.218239 3.780924 2.486697 1.343718 2.441585 12 H 3.441857 3.923147 3.499502 2.187606 1.090252 13 H 2.184271 3.393807 3.962773 3.470646 2.134072 14 H 4.878189 4.664362 3.487337 2.137436 2.702330 15 S 4.970662 4.310236 3.432053 3.432015 4.310129 16 O 6.104416 5.280011 4.170848 4.171098 5.280348 17 O 4.945648 4.552689 4.080444 4.080623 4.552935 18 H 4.922030 4.223781 2.775096 2.144019 3.454122 19 H 4.602660 3.454124 2.144023 2.775103 4.223788 6 7 8 9 10 6 C 0.000000 7 H 4.878188 0.000000 8 H 2.184272 4.765497 0.000000 9 H 3.441857 2.438094 2.493032 0.000000 10 C 4.218237 1.080139 4.573201 2.637857 0.000000 11 C 3.674707 4.021900 5.305222 4.659008 2.941807 12 H 2.129667 5.614427 4.305604 5.013268 4.659008 13 H 1.089220 5.937254 2.458081 4.305604 5.305221 14 H 4.044316 5.101957 5.937255 5.614426 4.021898 15 S 4.970608 3.982339 5.838337 4.771945 3.393072 16 O 6.104562 4.273607 7.025805 5.659338 3.735272 17 O 4.945757 4.805551 5.641833 4.994907 4.326874 18 H 4.602656 3.725489 6.006002 4.928343 2.702859 19 H 4.922035 1.799149 5.562797 3.719039 1.081224 11 12 13 14 15 11 C 0.000000 12 H 2.637858 0.000000 13 H 4.573202 2.493032 0.000000 14 H 1.080138 2.438096 4.765498 0.000000 15 S 3.393055 4.771769 5.838255 3.982277 0.000000 16 O 3.735877 5.659891 7.026013 4.274490 1.406037 17 O 4.327269 4.995297 5.641986 4.806128 1.404460 18 H 1.081223 3.719040 5.562795 1.799151 3.312972 19 H 2.702865 4.928350 6.006008 3.725494 3.312907 16 17 18 19 16 O 0.000000 17 O 2.635258 0.000000 18 H 3.259970 4.501858 0.000000 19 H 3.259400 4.501515 2.085934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931718 0.5928148 0.5764742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4062716103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000000 -0.000492 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124946368025E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015664 -0.000004308 0.000031696 2 6 -0.000082746 0.000006935 -0.000087826 3 6 -0.000172635 -0.000004591 -0.000220311 4 6 -0.000172712 0.000004695 -0.000220453 5 6 -0.000082810 -0.000006905 -0.000087914 6 6 0.000015656 0.000004316 0.000031673 7 1 -0.000021927 0.000000476 -0.000029068 8 1 0.000010275 0.000001009 0.000008992 9 1 -0.000007259 0.000000731 -0.000008279 10 6 -0.000259516 0.000006766 -0.000330517 11 6 -0.000259889 -0.000006692 -0.000330951 12 1 -0.000007268 -0.000000729 -0.000008290 13 1 0.000010277 -0.000001010 0.000008991 14 1 -0.000021976 -0.000000471 -0.000029123 15 16 0.000459551 0.000002348 0.000787408 16 8 -0.000018833 -0.000001091 0.000106984 17 8 0.000653763 -0.000001489 0.000444556 18 1 -0.000028828 -0.000000205 -0.000033803 19 1 -0.000028786 0.000000215 -0.000033763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787408 RMS 0.000188140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006552879 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 10.75128 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868815 -0.729423 0.525019 2 6 0 -1.929664 -1.416542 -0.152810 3 6 0 -0.868914 -0.743944 -0.922657 4 6 0 -0.869063 0.744261 -0.922426 5 6 0 -1.929904 1.416407 -0.152309 6 6 0 -2.868933 0.728888 0.525285 7 1 0 0.056935 -2.550543 -1.591792 8 1 0 -3.652453 -1.229469 1.092693 9 1 0 -1.917305 -2.506687 -0.161587 10 6 0 0.048177 -1.470492 -1.583417 11 6 0 0.047840 1.471198 -1.583021 12 1 0 -1.917725 2.506556 -0.160691 13 1 0 -3.652643 1.228600 1.093153 14 1 0 0.056380 2.551251 -1.591062 15 16 0 2.047731 0.000296 0.760897 16 8 0 3.159064 -0.000306 -0.100448 17 8 0 1.768001 -0.000597 2.137265 18 1 0 0.846325 1.043189 -2.173156 19 1 0 0.846624 -1.042147 -2.173363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468924 1.473175 0.000000 4 C 2.875039 2.527104 1.488205 0.000000 5 C 2.438219 2.832949 2.527103 1.473175 0.000000 6 C 1.458310 2.438219 2.875038 2.468923 1.346697 7 H 4.044426 2.702444 2.137461 3.487299 4.664368 8 H 1.089214 2.134075 3.470657 3.962774 3.393798 9 H 2.129664 1.090250 2.187605 3.499479 3.923125 10 C 3.674716 2.441599 1.343701 2.486638 3.780881 11 C 4.218227 3.780882 2.486638 1.343701 2.441600 12 H 3.441850 3.923125 3.499478 2.187605 1.090250 13 H 2.184265 3.393797 3.962773 3.470657 2.134076 14 H 4.878257 4.664368 3.487298 2.137460 2.702445 15 S 4.975998 4.319949 3.448923 3.448877 4.319826 16 O 6.103945 5.282387 4.177754 4.178018 5.282741 17 O 4.962922 4.574065 4.107190 4.107387 4.574336 18 H 4.921846 4.223528 2.774822 2.143885 3.454065 19 H 4.602559 3.454067 2.143889 2.774829 4.223535 6 7 8 9 10 6 C 0.000000 7 H 4.878256 0.000000 8 H 2.184266 4.765633 0.000000 9 H 3.441850 2.438244 2.493039 0.000000 10 C 4.218226 1.080119 4.573218 2.637883 0.000000 11 C 3.674716 4.021760 5.305206 4.658952 2.941690 12 H 2.129663 5.614409 4.305594 5.013244 4.658952 13 H 1.089214 5.937324 2.458069 4.305594 5.305205 14 H 4.044427 5.101794 5.937325 5.614408 4.021759 15 S 4.975937 4.000649 5.840763 4.780947 3.414271 16 O 6.104097 4.283808 7.023616 5.661732 3.746766 17 O 4.963042 4.830718 5.655315 5.014648 4.354522 18 H 4.602555 3.725054 6.005810 4.928051 2.702485 19 H 4.921852 1.799192 5.562724 3.719062 1.081218 11 12 13 14 15 11 C 0.000000 12 H 2.637884 0.000000 13 H 4.573219 2.493038 0.000000 14 H 1.080118 2.438247 4.765635 0.000000 15 S 3.414246 4.780744 5.840667 4.000571 0.000000 16 O 3.747407 5.662311 7.023834 4.284743 1.406049 17 O 4.354959 5.015077 5.655482 4.831356 1.404506 18 H 1.081217 3.719063 5.562721 1.799194 3.337615 19 H 2.702491 4.928059 6.005816 3.725060 3.337548 16 17 18 19 16 O 0.000000 17 O 2.634846 0.000000 18 H 3.276242 4.529758 0.000000 19 H 3.275635 4.529379 2.085336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853199 0.5909904 0.5735719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1321760968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125769383588E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-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 0.000013942 -0.000004199 0.000027703 2 6 -0.000080057 0.000006755 -0.000085054 3 6 -0.000165789 -0.000004500 -0.000210576 4 6 -0.000165874 0.000004605 -0.000210739 5 6 -0.000080128 -0.000006726 -0.000085146 6 6 0.000013933 0.000004208 0.000027677 7 1 -0.000020983 0.000000458 -0.000027612 8 1 0.000009762 0.000000981 0.000008240 9 1 -0.000007008 0.000000712 -0.000007989 10 6 -0.000248695 0.000006553 -0.000314574 11 6 -0.000249094 -0.000006484 -0.000315026 12 1 -0.000007017 -0.000000710 -0.000008000 13 1 0.000009764 -0.000000982 0.000008239 14 1 -0.000021031 -0.000000454 -0.000027668 15 16 0.000442640 0.000002500 0.000759382 16 8 -0.000025195 -0.000001158 0.000101266 17 8 0.000636220 -0.000001568 0.000424042 18 1 -0.000027716 -0.000000159 -0.000032105 19 1 -0.000027671 0.000000167 -0.000032062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759382 RMS 0.000181126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006904038 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 10.99566 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868568 -0.729423 0.526014 2 6 0 -1.932193 -1.416532 -0.155656 3 6 0 -0.874341 -0.743930 -0.929490 4 6 0 -0.874494 0.744249 -0.929264 5 6 0 -1.932435 1.416398 -0.155158 6 6 0 -2.868686 0.728888 0.526279 7 1 0 0.048893 -2.550462 -1.602480 8 1 0 -3.649975 -1.229463 1.096750 9 1 0 -1.920033 -2.506675 -0.164719 10 6 0 0.040208 -1.470432 -1.593781 11 6 0 0.039858 1.471141 -1.593401 12 1 0 -1.920456 2.506545 -0.163828 13 1 0 -3.650165 1.228593 1.097210 14 1 0 0.048319 2.551173 -1.601774 15 16 0 2.053037 0.000328 0.770019 16 8 0 3.158836 -0.000336 -0.098442 17 8 0 1.783451 -0.000637 2.148460 18 1 0 0.836467 1.042903 -2.185890 19 1 0 0.836781 -1.041858 -2.186077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468936 1.473181 0.000000 4 C 2.875043 2.527087 1.488179 0.000000 5 C 2.438214 2.832930 2.527087 1.473181 0.000000 6 C 1.458311 2.438213 2.875042 2.468936 1.346697 7 H 4.044533 2.702554 2.137483 3.487260 4.664373 8 H 1.089209 2.134079 3.470668 3.962773 3.393788 9 H 2.129661 1.090248 2.187605 3.499455 3.923104 10 C 3.674726 2.441613 1.343685 2.486580 3.780840 11 C 4.218216 3.780840 2.486579 1.343686 2.441614 12 H 3.441844 3.923103 3.499454 2.187605 1.090247 13 H 2.184259 3.393787 3.962772 3.470668 2.134079 14 H 4.878322 4.664373 3.487259 2.137482 2.702555 15 S 4.981392 4.329714 3.465804 3.465750 4.329572 16 O 6.103369 5.284644 4.184506 4.184785 5.285016 17 O 4.980436 4.595619 4.134020 4.134237 4.595917 18 H 4.921672 4.223286 2.774559 2.143757 3.454011 19 H 4.602463 3.454013 2.143761 2.774567 4.223294 6 7 8 9 10 6 C 0.000000 7 H 4.878322 0.000000 8 H 2.184259 4.765764 0.000000 9 H 3.441844 2.438389 2.493045 0.000000 10 C 4.218215 1.080099 4.573235 2.637909 0.000000 11 C 3.674726 4.021623 5.305191 4.658897 2.941574 12 H 2.129660 5.614390 4.305584 5.013220 4.658897 13 H 1.089209 5.937391 2.458056 4.305584 5.305189 14 H 4.044534 5.101635 5.937392 5.614389 4.021622 15 S 4.981322 4.018940 5.843243 4.789998 3.435428 16 O 6.103529 4.293835 7.021335 5.664012 3.758066 17 O 4.980568 4.855909 5.669059 5.034562 4.382186 18 H 4.602459 3.724636 6.005626 4.927771 2.702125 19 H 4.921677 1.799233 5.562655 3.719086 1.081212 11 12 13 14 15 11 C 0.000000 12 H 2.637910 0.000000 13 H 4.573237 2.493045 0.000000 14 H 1.080098 2.438392 4.765766 0.000000 15 S 3.435394 4.789764 5.843133 4.018844 0.000000 16 O 3.758746 5.664621 7.021563 4.294825 1.406064 17 O 4.382667 5.035034 5.669244 4.856612 1.404555 18 H 1.081211 3.719087 5.562652 1.799235 3.362202 19 H 2.702131 4.927779 6.005632 3.724641 3.362132 16 17 18 19 16 O 0.000000 17 O 2.634435 0.000000 18 H 3.292292 4.557669 0.000000 19 H 3.291645 4.557250 2.084761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776516 0.5891447 0.5706836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8605519012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126559731666E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.48D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012234 -0.000004084 0.000023853 2 6 -0.000077349 0.000006571 -0.000082251 3 6 -0.000158880 -0.000004394 -0.000200857 4 6 -0.000158972 0.000004497 -0.000201031 5 6 -0.000077426 -0.000006542 -0.000082351 6 6 0.000012223 0.000004096 0.000023824 7 1 -0.000020034 0.000000440 -0.000026176 8 1 0.000009249 0.000000954 0.000007507 9 1 -0.000006760 0.000000694 -0.000007705 10 6 -0.000237745 0.000006332 -0.000298699 11 6 -0.000238168 -0.000006268 -0.000299174 12 1 -0.000006771 -0.000000692 -0.000007716 13 1 0.000009251 -0.000000955 0.000007505 14 1 -0.000020085 -0.000000436 -0.000026235 15 16 0.000425598 0.000002656 0.000731292 16 8 -0.000031635 -0.000001223 0.000095591 17 8 0.000618369 -0.000001653 0.000403409 18 1 -0.000026573 -0.000000117 -0.000030415 19 1 -0.000026526 0.000000124 -0.000030370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731292 RMS 0.000174093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007300990 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 11.24003 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868365 -0.729423 0.526918 2 6 0 -1.934740 -1.416522 -0.158527 3 6 0 -0.879762 -0.743915 -0.936281 4 6 0 -0.879919 0.744237 -0.936060 5 6 0 -1.934985 1.416389 -0.158032 6 6 0 -2.868483 0.728888 0.527182 7 1 0 0.040893 -2.550382 -1.613039 8 1 0 -3.647563 -1.229457 1.100662 9 1 0 -1.922777 -2.506662 -0.167869 10 6 0 0.032275 -1.470374 -1.604036 11 6 0 0.031910 1.471086 -1.603674 12 1 0 -1.923205 2.506533 -0.166983 13 1 0 -3.647753 1.228587 1.101122 14 1 0 0.040298 2.551097 -1.612359 15 16 0 2.058340 0.000364 0.779162 16 8 0 3.158450 -0.000369 -0.096521 17 8 0 1.799096 -0.000682 2.159637 18 1 0 0.826649 1.042628 -2.198502 19 1 0 0.826980 -1.041579 -2.198667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468948 1.473187 0.000000 4 C 2.875047 2.527070 1.488152 0.000000 5 C 2.438209 2.832911 2.527070 1.473187 0.000000 6 C 1.458312 2.438208 2.875046 2.468947 1.346698 7 H 4.044637 2.702660 2.137505 3.487221 4.664377 8 H 1.089204 2.134083 3.470678 3.962771 3.393779 9 H 2.129658 1.090246 2.187604 3.499430 3.923082 10 C 3.674736 2.441627 1.343670 2.486522 3.780799 11 C 4.218205 3.780799 2.486521 1.343671 2.441629 12 H 3.441837 3.923081 3.499430 2.187604 1.090245 13 H 2.184252 3.393778 3.962770 3.470678 2.134083 14 H 4.878385 4.664376 3.487219 2.137504 2.702661 15 S 4.986846 4.339529 3.482692 3.482629 4.339367 16 O 6.102679 5.286768 4.191087 4.191383 5.287160 17 O 4.998202 4.617360 4.160936 4.161174 4.617688 18 H 4.921504 4.223054 2.774306 2.143635 3.453960 19 H 4.602372 3.453962 2.143640 2.774314 4.223061 6 7 8 9 10 6 C 0.000000 7 H 4.878384 0.000000 8 H 2.184253 4.765891 0.000000 9 H 3.441837 2.438529 2.493052 0.000000 10 C 4.218204 1.080081 4.573252 2.637934 0.000000 11 C 3.674737 4.021489 5.305175 4.658843 2.941459 12 H 2.129657 5.614370 4.305573 5.013195 4.658842 13 H 1.089204 5.937456 2.458044 4.305573 5.305174 14 H 4.044638 5.101479 5.937457 5.614369 4.021487 15 S 4.986765 4.037206 5.845780 4.799098 3.456536 16 O 6.102847 4.303668 7.018954 5.666168 3.769149 17 O 4.998348 4.881120 5.683081 5.054657 4.409862 18 H 4.602368 3.724231 6.005449 4.927501 2.701776 19 H 4.921510 1.799273 5.562590 3.719109 1.081207 11 12 13 14 15 11 C 0.000000 12 H 2.637936 0.000000 13 H 4.573254 2.493051 0.000000 14 H 1.080079 2.438533 4.765893 0.000000 15 S 3.456493 4.798830 5.845655 4.037091 0.000000 16 O 3.769872 5.666810 7.019194 4.304720 1.406081 17 O 4.410392 5.055177 5.683285 4.881896 1.404606 18 H 1.081206 3.719110 5.562586 1.799275 3.386718 19 H 2.701784 4.927510 6.005455 3.724237 3.386644 16 17 18 19 16 O 0.000000 17 O 2.634026 0.000000 18 H 3.308090 4.585577 0.000000 19 H 3.307399 4.585116 2.084206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701684 0.5872782 0.5678099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5914788185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127317327708E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010520 -0.000003970 0.000020126 2 6 -0.000074626 0.000006382 -0.000079421 3 6 -0.000151893 -0.000004283 -0.000191129 4 6 -0.000151989 0.000004387 -0.000191313 5 6 -0.000074710 -0.000006353 -0.000079528 6 6 0.000010506 0.000003984 0.000020092 7 1 -0.000019077 0.000000424 -0.000024756 8 1 0.000008732 0.000000925 0.000006793 9 1 -0.000006512 0.000000674 -0.000007420 10 6 -0.000226665 0.000006100 -0.000282876 11 6 -0.000227115 -0.000006043 -0.000283376 12 1 -0.000006524 -0.000000672 -0.000007433 13 1 0.000008733 -0.000000925 0.000006791 14 1 -0.000019132 -0.000000420 -0.000024819 15 16 0.000408460 0.000002820 0.000703096 16 8 -0.000038155 -0.000001291 0.000089964 17 8 0.000600198 -0.000001743 0.000382627 18 1 -0.000025400 -0.000000079 -0.000028732 19 1 -0.000025349 0.000000086 -0.000028686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703096 RMS 0.000167035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007753029 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 11.48440 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868209 -0.729423 0.527727 2 6 0 -1.937306 -1.416511 -0.161422 3 6 0 -0.885173 -0.743901 -0.943027 4 6 0 -0.885335 0.744225 -0.942812 5 6 0 -1.937555 1.416380 -0.160931 6 6 0 -2.868329 0.728888 0.527990 7 1 0 0.032940 -2.550304 -1.623464 8 1 0 -3.645222 -1.229452 1.104421 9 1 0 -1.925539 -2.506649 -0.171039 10 6 0 0.024383 -1.470316 -1.614177 11 6 0 0.024003 1.471031 -1.613834 12 1 0 -1.925972 2.506522 -0.170159 13 1 0 -3.645413 1.228580 1.104880 14 1 0 0.032323 2.551023 -1.622813 15 16 0 2.063639 0.000404 0.788327 16 8 0 3.157891 -0.000405 -0.094696 17 8 0 1.814947 -0.000732 2.170795 18 1 0 0.816882 1.042362 -2.210978 19 1 0 0.817232 -1.041309 -2.211120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468959 1.473192 0.000000 4 C 2.875050 2.527053 1.488125 0.000000 5 C 2.438204 2.832891 2.527052 1.473192 0.000000 6 C 1.458312 2.438203 2.875049 2.468959 1.346698 7 H 4.044737 2.702762 2.137527 3.487182 4.664379 8 H 1.089199 2.134087 3.470688 3.962769 3.393769 9 H 2.129655 1.090244 2.187604 3.499406 3.923060 10 C 3.674746 2.441642 1.343656 2.486465 3.780758 11 C 4.218195 3.780759 2.486464 1.343657 2.441643 12 H 3.441830 3.923060 3.499405 2.187603 1.090243 13 H 2.184246 3.393768 3.962768 3.470688 2.134087 14 H 4.878445 4.664379 3.487180 2.137526 2.702763 15 S 4.992362 4.349395 3.499581 3.499508 4.349210 16 O 6.101865 5.288747 4.197477 4.197791 5.289162 17 O 5.016235 4.639297 4.187939 4.188202 4.639658 18 H 4.921344 4.222830 2.774063 2.143519 3.453911 19 H 4.602286 3.453914 2.143524 2.774071 4.222838 6 7 8 9 10 6 C 0.000000 7 H 4.878444 0.000000 8 H 2.184246 4.766014 0.000000 9 H 3.441830 2.438665 2.493059 0.000000 10 C 4.218193 1.080063 4.573269 2.637959 0.000000 11 C 3.674747 4.021357 5.305161 4.658789 2.941347 12 H 2.129655 5.614350 4.305563 5.013171 4.658788 13 H 1.089199 5.937517 2.458032 4.305563 5.305159 14 H 4.044738 5.101327 5.937519 5.614349 4.021355 15 S 4.992271 4.055439 5.848381 4.808247 3.477586 16 O 6.102043 4.313286 7.016465 5.668187 3.779991 17 O 5.016396 4.906350 5.697399 5.074943 4.437545 18 H 4.602281 3.723840 6.005279 4.927241 2.701439 19 H 4.921350 1.799311 5.562527 3.719133 1.081202 11 12 13 14 15 11 C 0.000000 12 H 2.637961 0.000000 13 H 4.573271 2.493058 0.000000 14 H 1.080061 2.438668 4.766016 0.000000 15 S 3.477533 4.807943 5.848239 4.055304 0.000000 16 O 3.780762 5.668866 7.016718 4.314406 1.406100 17 O 4.438128 5.075516 5.697624 4.907205 1.404659 18 H 1.081201 3.719134 5.562524 1.799314 3.411145 19 H 2.701447 4.927250 6.005286 3.723847 3.411068 16 17 18 19 16 O 0.000000 17 O 2.633619 0.000000 18 H 3.323603 4.613471 0.000000 19 H 3.322863 4.612962 2.083671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628723 0.5853911 0.5649517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3250433581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128042075522E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008781 -0.000003848 0.000016514 2 6 -0.000071885 0.000006181 -0.000076555 3 6 -0.000144828 -0.000004162 -0.000181388 4 6 -0.000144930 0.000004266 -0.000181584 5 6 -0.000071978 -0.000006153 -0.000076671 6 6 0.000008765 0.000003864 0.000016476 7 1 -0.000018115 0.000000406 -0.000023347 8 1 0.000008206 0.000000895 0.000006097 9 1 -0.000006264 0.000000653 -0.000007135 10 6 -0.000215460 0.000005858 -0.000267105 11 6 -0.000215941 -0.000005807 -0.000267632 12 1 -0.000006277 -0.000000651 -0.000007149 13 1 0.000008207 -0.000000895 0.000006093 14 1 -0.000018173 -0.000000403 -0.000023413 15 16 0.000391277 0.000002987 0.000674787 16 8 -0.000044745 -0.000001360 0.000084399 17 8 0.000581704 -0.000001837 0.000361685 18 1 -0.000024199 -0.000000043 -0.000027061 19 1 -0.000024146 0.000000050 -0.000027012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674787 RMS 0.000159957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008270006 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 11.72877 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868107 -0.729423 0.528435 2 6 0 -1.939894 -1.416501 -0.164344 3 6 0 -0.890571 -0.743886 -0.949723 4 6 0 -0.890738 0.744213 -0.949515 5 6 0 -1.940146 1.416371 -0.163858 6 6 0 -2.868228 0.728889 0.528697 7 1 0 0.025042 -2.550228 -1.633748 8 1 0 -3.642963 -1.229446 1.108020 9 1 0 -1.928321 -2.506636 -0.174229 10 6 0 0.016539 -1.470258 -1.624194 11 6 0 0.016142 1.470977 -1.623873 12 1 0 -1.928760 2.506511 -0.173357 13 1 0 -3.643154 1.228574 1.108478 14 1 0 0.024399 2.550950 -1.633129 15 16 0 2.068932 0.000449 0.797515 16 8 0 3.157144 -0.000446 -0.092975 17 8 0 1.831016 -0.000787 2.181933 18 1 0 0.807178 1.042105 -2.223305 19 1 0 0.807549 -1.041049 -2.223422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468970 1.473198 0.000000 4 C 2.875052 2.527035 1.488099 0.000000 5 C 2.438198 2.832872 2.527034 1.473198 0.000000 6 C 1.458311 2.438197 2.875051 2.468969 1.346699 7 H 4.044834 2.702861 2.137548 3.487143 4.664381 8 H 1.089194 2.134090 3.470697 3.962766 3.393759 9 H 2.129653 1.090241 2.187603 3.499381 3.923039 10 C 3.674757 2.441656 1.343643 2.486409 3.780718 11 C 4.218185 3.780719 2.486408 1.343644 2.441658 12 H 3.441824 3.923038 3.499380 2.187602 1.090240 13 H 2.184239 3.393758 3.962765 3.470697 2.134091 14 H 4.878504 4.664380 3.487141 2.137546 2.702863 15 S 4.997947 4.359313 3.516466 3.516383 4.359104 16 O 6.100918 5.290567 4.203655 4.203989 5.291007 17 O 5.034553 4.661440 4.215033 4.215321 4.661838 18 H 4.921189 4.222614 2.773829 2.143409 3.453866 19 H 4.602203 3.453869 2.143414 2.773838 4.222623 6 7 8 9 10 6 C 0.000000 7 H 4.878502 0.000000 8 H 2.184239 4.766132 0.000000 9 H 3.441824 2.438795 2.493065 0.000000 10 C 4.218183 1.080046 4.573286 2.637984 0.000000 11 C 3.674758 4.021227 5.305146 4.658735 2.941236 12 H 2.129652 5.614329 4.305553 5.013147 4.658735 13 H 1.089194 5.937576 2.458019 4.305553 5.305144 14 H 4.044835 5.101178 5.937578 5.614328 4.021226 15 S 4.997843 4.073632 5.851052 4.817447 3.498567 16 O 6.101107 4.322665 7.013863 5.670057 3.790564 17 O 5.034730 4.931593 5.712035 5.095429 4.465230 18 H 4.602198 3.723462 6.005116 4.926990 2.701113 19 H 4.921196 1.799349 5.562468 3.719156 1.081199 11 12 13 14 15 11 C 0.000000 12 H 2.637986 0.000000 13 H 4.573287 2.493065 0.000000 14 H 1.080044 2.438799 4.766135 0.000000 15 S 3.498503 4.817103 5.850891 4.073475 0.000000 16 O 3.791388 5.670776 7.014131 4.323861 1.406121 17 O 4.465873 5.096061 5.712283 4.932537 1.404713 18 H 1.081197 3.719157 5.562464 1.799351 3.435466 19 H 2.701121 4.927000 6.005123 3.723469 3.435384 16 17 18 19 16 O 0.000000 17 O 2.633215 0.000000 18 H 3.338796 4.641335 0.000000 19 H 3.338002 4.640774 2.083153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557657 0.5834836 0.5621097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0613367472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128733913432E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007009 -0.000003721 0.000013019 2 6 -0.000069135 0.000005972 -0.000073669 3 6 -0.000137687 -0.000004034 -0.000171624 4 6 -0.000137800 0.000004138 -0.000171845 5 6 -0.000069241 -0.000005941 -0.000073794 6 6 0.000006991 0.000003740 0.000012977 7 1 -0.000017147 0.000000388 -0.000021948 8 1 0.000007668 0.000000864 0.000005417 9 1 -0.000006015 0.000000632 -0.000006846 10 6 -0.000204164 0.000005601 -0.000251417 11 6 -0.000204668 -0.000005558 -0.000251960 12 1 -0.000006029 -0.000000629 -0.000006862 13 1 0.000007671 -0.000000864 0.000005414 14 1 -0.000017203 -0.000000387 -0.000022014 15 16 0.000374108 0.000003160 0.000646384 16 8 -0.000051381 -0.000001429 0.000078930 17 8 0.000562910 -0.000001937 0.000340585 18 1 -0.000022974 -0.000000012 -0.000025400 19 1 -0.000022915 0.000000016 -0.000025347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646384 RMS 0.000152870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008863536 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 11.97314 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868065 -0.729422 0.529038 2 6 0 -1.942505 -1.416491 -0.167293 3 6 0 -0.895952 -0.743871 -0.956365 4 6 0 -0.896125 0.744200 -0.956164 5 6 0 -1.942761 1.416362 -0.166812 6 6 0 -2.868187 0.728889 0.529298 7 1 0 0.017206 -2.550154 -1.643884 8 1 0 -3.640796 -1.229440 1.111447 9 1 0 -1.931125 -2.506624 -0.177442 10 6 0 0.008752 -1.470203 -1.634080 11 6 0 0.008336 1.470924 -1.633783 12 1 0 -1.931570 2.506499 -0.176578 13 1 0 -3.640987 1.228567 1.111905 14 1 0 0.016535 2.550879 -1.643300 15 16 0 2.074220 0.000498 0.806727 16 8 0 3.156191 -0.000490 -0.091369 17 8 0 1.847316 -0.000847 2.193049 18 1 0 0.797550 1.041856 -2.235467 19 1 0 0.797943 -1.040797 -2.235556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468980 1.473203 0.000000 4 C 2.875054 2.527017 1.488071 0.000000 5 C 2.438193 2.832853 2.527016 1.473202 0.000000 6 C 1.458311 2.438192 2.875053 2.468980 1.346700 7 H 4.044927 2.702957 2.137568 3.487105 4.664382 8 H 1.089188 2.134094 3.470705 3.962763 3.393749 9 H 2.129651 1.090239 2.187601 3.499355 3.923017 10 C 3.674767 2.441670 1.343631 2.486353 3.780679 11 C 4.218175 3.780680 2.486353 1.343631 2.441672 12 H 3.441817 3.923016 3.499354 2.187601 1.090238 13 H 2.184232 3.393748 3.962761 3.470705 2.134094 14 H 4.878559 4.664381 3.487103 2.137566 2.702959 15 S 5.003606 4.369285 3.533341 3.533246 4.369048 16 O 6.099828 5.292213 4.209595 4.209952 5.292681 17 O 5.053174 4.683802 4.242218 4.242536 4.684241 18 H 4.921041 4.222406 2.773603 2.143304 3.453823 19 H 4.602124 3.453826 2.143309 2.773613 4.222416 6 7 8 9 10 6 C 0.000000 7 H 4.878558 0.000000 8 H 2.184232 4.766247 0.000000 9 H 3.441817 2.438921 2.493073 0.000000 10 C 4.218173 1.080029 4.573302 2.638008 0.000000 11 C 3.674768 4.021101 5.305131 4.658683 2.941127 12 H 2.129651 5.614308 4.305543 5.013123 4.658682 13 H 1.089188 5.937633 2.458007 4.305543 5.305129 14 H 4.044929 5.101033 5.937635 5.614307 4.021099 15 S 5.003489 4.091776 5.853802 4.826700 3.519468 16 O 6.100028 4.331780 7.011142 5.671763 3.800840 17 O 5.053370 4.956846 5.727012 5.116127 4.492910 18 H 4.602119 3.723097 6.004959 4.926748 2.700798 19 H 4.921048 1.799385 5.562411 3.719179 1.081196 11 12 13 14 15 11 C 0.000000 12 H 2.638010 0.000000 13 H 4.573304 2.493072 0.000000 14 H 1.080027 2.438925 4.766250 0.000000 15 S 3.519392 4.826311 5.853621 4.091593 0.000000 16 O 3.801722 5.672527 7.011425 4.333060 1.406143 17 O 4.493618 5.116825 5.727286 4.957886 1.404768 18 H 1.081194 3.719180 5.562408 1.799387 3.459662 19 H 2.700806 4.926758 6.004966 3.723104 3.459576 16 17 18 19 16 O 0.000000 17 O 2.632816 0.000000 18 H 3.353629 4.669153 0.000000 19 H 3.352776 4.668535 2.082654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488518 0.5815559 0.5592846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.8004601464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129392834881E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005183 -0.000003586 0.000009620 2 6 -0.000066364 0.000005742 -0.000070721 3 6 -0.000130510 -0.000003888 -0.000161891 4 6 -0.000130631 0.000003994 -0.000162119 5 6 -0.000066476 -0.000005715 -0.000070857 6 6 0.000005162 0.000003610 0.000009572 7 1 -0.000016174 0.000000371 -0.000020568 8 1 0.000007121 0.000000830 0.000004755 9 1 -0.000005768 0.000000609 -0.000006560 10 6 -0.000192775 0.000005333 -0.000235798 11 6 -0.000193307 -0.000005295 -0.000236374 12 1 -0.000005781 -0.000000607 -0.000006576 13 1 0.000007122 -0.000000829 0.000004753 14 1 -0.000016243 -0.000000369 -0.000020644 15 16 0.000357026 0.000003343 0.000617929 16 8 -0.000058041 -0.000001506 0.000073595 17 8 0.000543853 -0.000002041 0.000319344 18 1 -0.000021728 0.000000017 -0.000023756 19 1 -0.000021670 -0.000000012 -0.000023704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617929 RMS 0.000145787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009549640 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 12.21751 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868091 -0.729422 0.529527 2 6 0 -1.945140 -1.416481 -0.170271 3 6 0 -0.901311 -0.743856 -0.962948 4 6 0 -0.901491 0.744188 -0.962755 5 6 0 -1.945401 1.416353 -0.169796 6 6 0 -2.868214 0.728888 0.529785 7 1 0 0.009439 -2.550082 -1.653863 8 1 0 -3.638732 -1.229433 1.114692 9 1 0 -1.933951 -2.506611 -0.180679 10 6 0 0.001031 -1.470148 -1.643824 11 6 0 0.000593 1.470873 -1.643554 12 1 0 -1.934404 2.506488 -0.179824 13 1 0 -3.638925 1.228561 1.115149 14 1 0 0.008737 2.550810 -1.653318 15 16 0 2.079500 0.000554 0.815964 16 8 0 3.155014 -0.000539 -0.089891 17 8 0 1.863863 -0.000915 2.204139 18 1 0 0.788012 1.041617 -2.247448 19 1 0 0.788431 -1.040554 -2.247505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468990 1.473207 0.000000 4 C 2.875056 2.526999 1.488044 0.000000 5 C 2.438188 2.832834 2.526998 1.473207 0.000000 6 C 1.458310 2.438186 2.875054 2.468989 1.346702 7 H 4.045018 2.703050 2.137588 3.487067 4.664383 8 H 1.089183 2.134097 3.470713 3.962759 3.393740 9 H 2.129650 1.090237 2.187600 3.499330 3.922996 10 C 3.674777 2.441684 1.343619 2.486299 3.780641 11 C 4.218166 3.780642 2.486299 1.343620 2.441686 12 H 3.441810 3.922995 3.499329 2.187600 1.090236 13 H 2.184224 3.393738 3.962757 3.470713 2.134098 14 H 4.878613 4.664382 3.487065 2.137586 2.703051 15 S 5.009347 4.379312 3.550198 3.550090 4.379046 16 O 6.098585 5.293668 4.215272 4.215655 5.294167 17 O 5.072123 4.706395 4.269495 4.269846 4.706879 18 H 4.920899 4.222206 2.773385 2.143203 3.453782 19 H 4.602049 3.453785 2.143209 2.773396 4.222216 6 7 8 9 10 6 C 0.000000 7 H 4.878612 0.000000 8 H 2.184225 4.766358 0.000000 9 H 3.441811 2.439042 2.493080 0.000000 10 C 4.218164 1.080014 4.573317 2.638031 0.000000 11 C 3.674779 4.020978 5.305117 4.658631 2.941021 12 H 2.129649 5.614287 4.305533 5.013099 4.658631 13 H 1.089183 5.937687 2.457994 4.305533 5.305115 14 H 4.045020 5.100892 5.937689 5.614286 4.020976 15 S 5.009215 4.109858 5.856644 4.836007 3.540276 16 O 6.098798 4.340601 7.008294 5.673289 3.810783 17 O 5.072339 4.982100 5.742360 5.137048 4.520577 18 H 4.602044 3.722743 6.004808 4.926514 2.700493 19 H 4.920906 1.799420 5.562357 3.719201 1.081193 11 12 13 14 15 11 C 0.000000 12 H 2.638033 0.000000 13 H 4.573320 2.493079 0.000000 14 H 1.080011 2.439047 4.766361 0.000000 15 S 3.540186 4.835569 5.856441 4.109649 0.000000 16 O 3.811731 5.674104 7.008596 4.341974 1.406167 17 O 4.521357 5.137818 5.742663 4.983248 1.404825 18 H 1.081192 3.719202 5.562353 1.799423 3.483711 19 H 2.700502 4.926525 6.004815 3.722751 3.483620 16 17 18 19 16 O 0.000000 17 O 2.632422 0.000000 18 H 3.368062 4.696909 0.000000 19 H 3.367142 4.696226 2.082171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421347 0.5796080 0.5564771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5425259630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130018915257E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003311 -0.000003431 0.000006348 2 6 -0.000063599 0.000005501 -0.000067766 3 6 -0.000123307 -0.000003740 -0.000152188 4 6 -0.000123428 0.000003849 -0.000152428 5 6 -0.000063724 -0.000005473 -0.000067916 6 6 0.000003289 0.000003458 0.000006295 7 1 -0.000015201 0.000000351 -0.000019201 8 1 0.000006560 0.000000793 0.000004117 9 1 -0.000005519 0.000000584 -0.000006270 10 6 -0.000181345 0.000005055 -0.000220316 11 6 -0.000181916 -0.000005025 -0.000220928 12 1 -0.000005536 -0.000000582 -0.000006289 13 1 0.000006561 -0.000000792 0.000004112 14 1 -0.000015274 -0.000000350 -0.000019280 15 16 0.000340099 0.000003532 0.000589468 16 8 -0.000064690 -0.000001584 0.000068460 17 8 0.000524586 -0.000002150 0.000297982 18 1 -0.000020465 0.000000045 -0.000022128 19 1 -0.000020402 -0.000000039 -0.000022074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589468 RMS 0.000138731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010345750 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 12.46188 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868193 -0.729421 0.529895 2 6 0 -1.947803 -1.416471 -0.173279 3 6 0 -0.906645 -0.743841 -0.969465 4 6 0 -0.906833 0.744176 -0.969282 5 6 0 -1.948070 1.416345 -0.172811 6 6 0 -2.868318 0.728888 0.530151 7 1 0 0.001753 -2.550012 -1.663673 8 1 0 -3.636787 -1.229427 1.117741 9 1 0 -1.936803 -2.506598 -0.183939 10 6 0 -0.006615 -1.470095 -1.653414 11 6 0 -0.007077 1.470823 -1.653173 12 1 0 -1.937265 2.506477 -0.183095 13 1 0 -3.636981 1.228554 1.118196 14 1 0 0.001016 2.550743 -1.663172 15 16 0 2.084771 0.000615 0.825225 16 8 0 3.153594 -0.000594 -0.088552 17 8 0 1.880671 -0.000990 2.215201 18 1 0 0.778579 1.041386 -2.259227 19 1 0 0.779027 -1.040320 -2.259250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468999 1.473211 0.000000 4 C 2.875057 2.526981 1.488017 0.000000 5 C 2.438182 2.832815 2.526980 1.473211 0.000000 6 C 1.458309 2.438181 2.875055 2.468999 1.346703 7 H 4.045106 2.703139 2.137607 3.487030 4.664383 8 H 1.089177 2.134101 3.470720 3.962755 3.393730 9 H 2.129649 1.090235 2.187599 3.499304 3.922975 10 C 3.674787 2.441697 1.343609 2.486246 3.780604 11 C 4.218157 3.780605 2.486246 1.343609 2.441699 12 H 3.441804 3.922974 3.499303 2.187598 1.090234 13 H 2.184217 3.393728 3.962753 3.470720 2.134101 14 H 4.878665 4.664382 3.487028 2.137605 2.703141 15 S 5.015180 4.389396 3.567029 3.566908 4.389097 16 O 6.097178 5.294916 4.220659 4.221070 5.295450 17 O 5.091422 4.729232 4.296866 4.297252 4.729767 18 H 4.920763 4.222013 2.773176 2.143107 3.453743 19 H 4.601977 3.453746 2.143113 2.773187 4.222024 6 7 8 9 10 6 C 0.000000 7 H 4.878664 0.000000 8 H 2.184218 4.766465 0.000000 9 H 3.441804 2.439159 2.493087 0.000000 10 C 4.218154 1.079999 4.573332 2.638053 0.000000 11 C 3.674789 4.020858 5.305103 4.658580 2.940918 12 H 2.129648 5.614266 4.305523 5.013075 4.658580 13 H 1.089177 5.937739 2.457982 4.305523 5.305100 14 H 4.045108 5.100755 5.937741 5.614265 4.020856 15 S 5.015032 4.127866 5.859591 4.845368 3.560974 16 O 6.097406 4.349096 7.005316 5.674619 3.820359 17 O 5.091661 5.007346 5.758109 5.158203 4.548220 18 H 4.601972 3.722402 6.004662 4.926288 2.700199 19 H 4.920770 1.799454 5.562305 3.719223 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.638055 0.000000 13 H 4.573335 2.493086 0.000000 14 H 1.079996 2.439164 4.766468 0.000000 15 S 3.560871 4.844877 5.859362 4.127628 0.000000 16 O 3.821380 5.675490 7.005638 4.350575 1.406191 17 O 4.549082 5.159055 5.758444 5.008615 1.404882 18 H 1.081191 3.719224 5.562301 1.799457 3.507590 19 H 2.700209 4.926299 6.004670 3.722410 3.507492 16 17 18 19 16 O 0.000000 17 O 2.632036 0.000000 18 H 3.382048 4.724581 0.000000 19 H 3.381054 4.723827 2.081706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356193 0.5776399 0.5536882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2876593880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130612328481E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.19D-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 0.000001383 -0.000003276 0.000003195 2 6 -0.000060843 0.000005242 -0.000064801 3 6 -0.000116103 -0.000003570 -0.000142527 4 6 -0.000116232 0.000003688 -0.000142787 5 6 -0.000060975 -0.000005218 -0.000064962 6 6 0.000001356 0.000003305 0.000003130 7 1 -0.000014235 0.000000331 -0.000017859 8 1 0.000005990 0.000000755 0.000003503 9 1 -0.000005269 0.000000557 -0.000005977 10 6 -0.000169909 0.000004756 -0.000205009 11 6 -0.000170523 -0.000004735 -0.000205657 12 1 -0.000005289 -0.000000555 -0.000005996 13 1 0.000005991 -0.000000753 0.000003499 14 1 -0.000014311 -0.000000332 -0.000017942 15 16 0.000323439 0.000003731 0.000561094 16 8 -0.000071304 -0.000001664 0.000063569 17 8 0.000505144 -0.000002268 0.000276520 18 1 -0.000019188 0.000000065 -0.000020526 19 1 -0.000019121 -0.000000060 -0.000020468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561094 RMS 0.000131725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011277341 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 12.70624 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868382 -0.729420 0.530132 2 6 0 -1.950496 -1.416460 -0.176318 3 6 0 -0.911947 -0.743826 -0.975908 4 6 0 -0.912144 0.744163 -0.975736 5 6 0 -1.950769 1.416336 -0.175858 6 6 0 -2.868509 0.728888 0.530386 7 1 0 -0.005842 -2.549944 -1.673302 8 1 0 -3.634977 -1.229421 1.120578 9 1 0 -1.939683 -2.506585 -0.187225 10 6 0 -0.014174 -1.470043 -1.662835 11 6 0 -0.014663 1.470775 -1.662628 12 1 0 -1.940155 2.506465 -0.186393 13 1 0 -3.635172 1.228548 1.121031 14 1 0 -0.006620 2.550678 -1.672851 15 16 0 2.090034 0.000684 0.834512 16 8 0 3.151910 -0.000655 -0.087366 17 8 0 1.897759 -0.001073 2.226230 18 1 0 0.769270 1.041163 -2.270785 19 1 0 0.769750 -1.040094 -2.270768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469008 1.473216 0.000000 4 C 2.875057 2.526962 1.487990 0.000000 5 C 2.438177 2.832797 2.526962 1.473215 0.000000 6 C 1.458308 2.438175 2.875055 2.469008 1.346704 7 H 4.045190 2.703225 2.137626 3.486994 4.664382 8 H 1.089171 2.134104 3.470727 3.962750 3.393719 9 H 2.129648 1.090233 2.187597 3.499279 3.922954 10 C 3.674797 2.441710 1.343598 2.486195 3.780567 11 C 4.218148 3.780568 2.486195 1.343599 2.441712 12 H 3.441797 3.922952 3.499278 2.187596 1.090232 13 H 2.184209 3.393717 3.962748 3.470727 2.134104 14 H 4.878715 4.664381 3.486991 2.137624 2.703227 15 S 5.021115 4.399540 3.583826 3.583689 4.399205 16 O 6.095599 5.295938 4.225724 4.226167 5.296511 17 O 5.111099 4.752327 4.324328 4.324756 4.752919 18 H 4.920631 4.221828 2.772974 2.143015 3.453706 19 H 4.601909 3.453710 2.143022 2.772986 4.221839 6 7 8 9 10 6 C 0.000000 7 H 4.878713 0.000000 8 H 2.184210 4.766567 0.000000 9 H 3.441797 2.439271 2.493094 0.000000 10 C 4.218145 1.079984 4.573347 2.638073 0.000000 11 C 3.674799 4.020743 5.305089 4.658531 2.940818 12 H 2.129646 5.614245 4.305513 5.013051 4.658530 13 H 1.089172 5.937789 2.457969 4.305512 5.305086 14 H 4.045192 5.100622 5.937791 5.614243 4.020741 15 S 5.020949 4.145784 5.862657 4.854788 3.581546 16 O 6.095843 4.357231 7.002202 5.675736 3.829529 17 O 5.111364 5.032572 5.774294 5.179605 4.575827 18 H 4.601903 3.722074 6.004522 4.926070 2.699915 19 H 4.920639 1.799488 5.562256 3.719244 1.081191 11 12 13 14 15 11 C 0.000000 12 H 2.638076 0.000000 13 H 4.573349 2.493093 0.000000 14 H 1.079981 2.439277 4.766571 0.000000 15 S 3.581428 4.854236 5.862400 4.145515 0.000000 16 O 3.830632 5.676671 7.002546 4.358827 1.406215 17 O 4.576780 5.180548 5.774665 5.033977 1.404939 18 H 1.081190 3.719245 5.562252 1.799491 3.531272 19 H 2.699926 4.926082 6.004530 3.722083 3.531166 16 17 18 19 16 O 0.000000 17 O 2.631658 0.000000 18 H 3.395538 4.752145 0.000000 19 H 3.394461 4.751311 2.081257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293115 0.5756514 0.5509187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0360002706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131173360232E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000597 -0.000003091 0.000000176 2 6 -0.000058094 0.000004964 -0.000061825 3 6 -0.000108950 -0.000003392 -0.000132982 4 6 -0.000109082 0.000003512 -0.000133237 5 6 -0.000058236 -0.000004937 -0.000062002 6 6 -0.000000623 0.000003121 0.000000108 7 1 -0.000013270 0.000000310 -0.000016532 8 1 0.000005407 0.000000714 0.000002912 9 1 -0.000005028 0.000000528 -0.000005689 10 6 -0.000158500 0.000004449 -0.000189901 11 6 -0.000159163 -0.000004431 -0.000190601 12 1 -0.000005049 -0.000000530 -0.000005711 13 1 0.000005404 -0.000000711 0.000002904 14 1 -0.000013352 -0.000000311 -0.000016619 15 16 0.000307116 0.000003943 0.000532877 16 8 -0.000077849 -0.000001751 0.000059000 17 8 0.000485605 -0.000002394 0.000254979 18 1 -0.000017906 0.000000082 -0.000018960 19 1 -0.000017832 -0.000000076 -0.000018897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532877 RMS 0.000124797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012371853 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 12.95061 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868671 -0.729419 0.530229 2 6 0 -1.953222 -1.416450 -0.179389 3 6 0 -0.917213 -0.743812 -0.982270 4 6 0 -0.917419 0.744151 -0.982109 5 6 0 -1.953503 1.416328 -0.178938 6 6 0 -2.868800 0.728888 0.530480 7 1 0 -0.013333 -2.549879 -1.682733 8 1 0 -3.633321 -1.229414 1.123185 9 1 0 -1.942594 -2.506572 -0.190537 10 6 0 -0.021633 -1.469993 -1.672072 11 6 0 -0.022153 1.470729 -1.671903 12 1 0 -1.943078 2.506454 -0.189719 13 1 0 -3.633518 1.228542 1.123636 14 1 0 -0.014157 2.550616 -1.682338 15 16 0 2.095287 0.000762 0.843822 16 8 0 3.149940 -0.000724 -0.086348 17 8 0 1.915144 -0.001167 2.237220 18 1 0 0.760103 1.040949 -2.282097 19 1 0 0.760619 -1.039876 -2.282035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469017 1.473219 0.000000 4 C 2.875058 2.526944 1.487963 0.000000 5 C 2.438171 2.832778 2.526943 1.473219 0.000000 6 C 1.458307 2.438169 2.875056 2.469017 1.346705 7 H 4.045272 2.703308 2.137645 3.486959 4.664381 8 H 1.089165 2.134106 3.470733 3.962745 3.393709 9 H 2.129647 1.090231 2.187595 3.499253 3.922932 10 C 3.674806 2.441722 1.343588 2.486145 3.780532 11 C 4.218139 3.780533 2.486145 1.343589 2.441724 12 H 3.441791 3.922931 3.499252 2.187594 1.090229 13 H 2.184201 3.393707 3.962743 3.470733 2.134107 14 H 4.878763 4.664380 3.486956 2.137643 2.703310 15 S 5.027164 4.409748 3.600577 3.600424 4.409372 16 O 6.093836 5.296716 4.230436 4.230915 5.297333 17 O 5.131184 4.775696 4.351882 4.352355 4.776352 18 H 4.920505 4.221649 2.772780 2.142927 3.453671 19 H 4.601843 3.453674 2.142934 2.772792 4.221661 6 7 8 9 10 6 C 0.000000 7 H 4.878761 0.000000 8 H 2.184202 4.766666 0.000000 9 H 3.441791 2.439379 2.493101 0.000000 10 C 4.218136 1.079970 4.573360 2.638092 0.000000 11 C 3.674808 4.020632 5.305075 4.658483 2.940722 12 H 2.129645 5.614224 4.305502 5.013026 4.658482 13 H 1.089166 5.937837 2.457956 4.305502 5.305072 14 H 4.045274 5.100495 5.937839 5.614222 4.020630 15 S 5.026978 4.163595 5.865860 4.864267 3.601971 16 O 6.094099 4.364967 6.998948 5.676622 3.838249 17 O 5.131477 5.057764 5.790952 5.201268 4.603381 18 H 4.601837 3.721758 6.004386 4.925860 2.699643 19 H 4.920513 1.799520 5.562208 3.719264 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.638095 0.000000 13 H 4.573363 2.493101 0.000000 14 H 1.079967 2.439385 4.766670 0.000000 15 S 3.601837 4.863650 5.865573 4.163292 0.000000 16 O 3.839445 5.677628 6.999318 4.366696 1.406240 17 O 4.604437 5.202314 5.791364 5.059322 1.404995 18 H 1.081190 3.719265 5.562204 1.799523 3.554726 19 H 2.699654 4.925873 6.004395 3.721767 3.554609 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 3.408477 4.779576 0.000000 19 H 3.407306 4.778651 2.080825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232183 0.5736425 0.5481694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7877088830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131702415013E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002606 -0.000002913 -0.000002705 2 6 -0.000055409 0.000004668 -0.000058865 3 6 -0.000101827 -0.000003196 -0.000123527 4 6 -0.000101972 0.000003315 -0.000123825 5 6 -0.000055571 -0.000004639 -0.000059051 6 6 -0.000002639 0.000002948 -0.000002778 7 1 -0.000012315 0.000000289 -0.000015231 8 1 0.000004811 0.000000669 0.000002348 9 1 -0.000004785 0.000000498 -0.000005396 10 6 -0.000147188 0.000004134 -0.000175086 11 6 -0.000147897 -0.000004121 -0.000175818 12 1 -0.000004808 -0.000000496 -0.000005419 13 1 0.000004810 -0.000000666 0.000002341 14 1 -0.000012402 -0.000000289 -0.000015324 15 16 0.000291193 0.000004165 0.000504860 16 8 -0.000084264 -0.000001840 0.000054819 17 8 0.000466032 -0.000002528 0.000233431 18 1 -0.000016620 0.000000098 -0.000017420 19 1 -0.000016542 -0.000000096 -0.000017352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504860 RMS 0.000117972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013653886 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 13.19498 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869072 -0.729418 0.530174 2 6 0 -1.955987 -1.416439 -0.182493 3 6 0 -0.922436 -0.743797 -0.988540 4 6 0 -0.922654 0.744140 -0.988393 5 6 0 -1.956276 1.416319 -0.182053 6 6 0 -2.869204 0.728888 0.530422 7 1 0 -0.020707 -2.549816 -1.691949 8 1 0 -3.631839 -1.229408 1.125543 9 1 0 -1.945538 -2.506559 -0.193875 10 6 0 -0.028979 -1.469946 -1.681105 11 6 0 -0.029534 1.470685 -1.680980 12 1 0 -1.946036 2.506443 -0.193073 13 1 0 -3.632038 1.228535 1.125992 14 1 0 -0.021583 2.550557 -1.691618 15 16 0 2.100529 0.000849 0.853154 16 8 0 3.147661 -0.000800 -0.085511 17 8 0 1.932846 -0.001273 2.248163 18 1 0 0.751099 1.040743 -2.293135 19 1 0 0.751658 -1.039667 -2.293024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.469026 1.473223 0.000000 4 C 2.875059 2.526926 1.487936 0.000000 5 C 2.438165 2.832759 2.526925 1.473223 0.000000 6 C 1.458305 2.438163 2.875056 2.469026 1.346707 7 H 4.045351 2.703388 2.137663 3.486924 4.664380 8 H 1.089159 2.134109 3.470739 3.962739 3.393699 9 H 2.129646 1.090229 2.187593 3.499227 3.922911 10 C 3.674815 2.441733 1.343579 2.486097 3.780497 11 C 4.218131 3.780499 2.486097 1.343580 2.441736 12 H 3.441784 3.922909 3.499226 2.187592 1.090227 13 H 2.184192 3.393696 3.962737 3.470739 2.134109 14 H 4.878809 4.664379 3.486921 2.137661 2.703390 15 S 5.033342 4.420021 3.617271 3.617100 4.419601 16 O 6.091882 5.297231 4.234760 4.235280 5.297898 17 O 5.151708 4.799354 4.379523 4.380047 4.800082 18 H 4.920385 4.221477 2.772593 2.142843 3.453637 19 H 4.601781 3.453641 2.142850 2.772606 4.221490 6 7 8 9 10 6 C 0.000000 7 H 4.878807 0.000000 8 H 2.184194 4.766761 0.000000 9 H 3.441784 2.439482 2.493109 0.000000 10 C 4.218127 1.079956 4.573372 2.638109 0.000000 11 C 3.674817 4.020526 5.305061 4.658436 2.940631 12 H 2.129645 5.614203 4.305492 5.013002 4.658435 13 H 1.089160 5.937882 2.457943 4.305492 5.305057 14 H 4.045353 5.100373 5.937885 5.614201 4.020523 15 S 5.033134 4.181277 5.869222 4.873810 3.622225 16 O 6.092165 4.372263 6.995552 5.677258 3.846473 17 O 5.152033 5.082904 5.808124 5.223205 4.630864 18 H 4.601774 3.721455 6.004256 4.925657 2.699382 19 H 4.920393 1.799552 5.562162 3.719283 1.081193 11 12 13 14 15 11 C 0.000000 12 H 2.638113 0.000000 13 H 4.573376 2.493108 0.000000 14 H 1.079953 2.439488 4.766765 0.000000 15 S 3.622074 4.873118 5.868899 4.180937 0.000000 16 O 3.847773 5.678344 6.995951 4.374141 1.406265 17 O 4.632036 5.224366 5.808583 5.084634 1.405052 18 H 1.081191 3.719284 5.562157 1.799555 3.577916 19 H 2.699394 4.925672 6.004266 3.721465 3.577787 16 17 18 19 16 O 0.000000 17 O 2.630934 0.000000 18 H 3.420808 4.806840 0.000000 19 H 3.419530 4.805813 2.080410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173480 0.5716129 0.5454415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5429625933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132200019373E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004664 -0.000002713 -0.000005436 2 6 -0.000052760 0.000004349 -0.000055919 3 6 -0.000094817 -0.000002981 -0.000114247 4 6 -0.000094973 0.000003111 -0.000114561 5 6 -0.000052935 -0.000004322 -0.000056121 6 6 -0.000004700 0.000002752 -0.000005518 7 1 -0.000011373 0.000000266 -0.000013960 8 1 0.000004208 0.000000621 0.000001815 9 1 -0.000004549 0.000000465 -0.000005108 10 6 -0.000135994 0.000003804 -0.000160567 11 6 -0.000136753 -0.000003798 -0.000161349 12 1 -0.000004574 -0.000000464 -0.000005133 13 1 0.000004207 -0.000000618 0.000001807 14 1 -0.000011465 -0.000000267 -0.000014059 15 16 0.000275787 0.000004396 0.000477159 16 8 -0.000090536 -0.000001932 0.000051088 17 8 0.000446481 -0.000002671 0.000211885 18 1 -0.000015336 0.000000109 -0.000015924 19 1 -0.000015252 -0.000000105 -0.000015852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477159 RMS 0.000111280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015166429 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.43934 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869601 -0.729416 0.529955 2 6 0 -1.958793 -1.416429 -0.185632 3 6 0 -0.927609 -0.743782 -0.994708 4 6 0 -0.927840 0.744128 -0.994577 5 6 0 -1.959093 1.416311 -0.185204 6 6 0 -2.869736 0.728887 0.530198 7 1 0 -0.027947 -2.549756 -1.700928 8 1 0 -3.630556 -1.229401 1.127631 9 1 0 -1.948521 -2.506546 -0.197241 10 6 0 -0.036194 -1.469900 -1.689914 11 6 0 -0.036790 1.470644 -1.689837 12 1 0 -1.949035 2.506432 -0.196458 13 1 0 -3.630759 1.228529 1.128076 14 1 0 -0.028883 2.550500 -1.700670 15 16 0 2.105759 0.000947 0.862506 16 8 0 3.145049 -0.000886 -0.084873 17 8 0 1.950885 -0.001393 2.259050 18 1 0 0.742285 1.040546 -2.303870 19 1 0 0.742891 -1.039467 -2.303701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469035 1.473227 0.000000 4 C 2.875059 2.526907 1.487910 0.000000 5 C 2.438160 2.832740 2.526906 1.473227 0.000000 6 C 1.458303 2.438157 2.875056 2.469034 1.346708 7 H 4.045426 2.703464 2.137682 3.486891 4.664379 8 H 1.089153 2.134111 3.470745 3.962733 3.393688 9 H 2.129646 1.090227 2.187590 3.499202 3.922889 10 C 3.674824 2.441743 1.343570 2.486051 3.780464 11 C 4.218123 3.780466 2.486050 1.343571 2.441746 12 H 3.441777 3.922888 3.499200 2.187590 1.090225 13 H 2.184184 3.393685 3.962731 3.470745 2.134112 14 H 4.878854 4.664378 3.486888 2.137679 2.703467 15 S 5.039666 4.430365 3.633894 3.633703 4.429895 16 O 6.089728 5.297464 4.238660 4.239225 5.298186 17 O 5.172705 4.823317 4.407245 4.407828 4.824126 18 H 4.920269 4.221312 2.772414 2.142762 3.453605 19 H 4.601721 3.453609 2.142770 2.772428 4.221326 6 7 8 9 10 6 C 0.000000 7 H 4.878851 0.000000 8 H 2.184185 4.766852 0.000000 9 H 3.441777 2.439579 2.493116 0.000000 10 C 4.218119 1.079943 4.573384 2.638124 0.000000 11 C 3.674826 4.020425 5.305047 4.658390 2.940545 12 H 2.129644 5.614182 4.305481 5.012978 4.658389 13 H 1.089154 5.937925 2.457930 4.305481 5.305043 14 H 4.045429 5.100256 5.937928 5.614181 4.020422 15 S 5.039432 4.198807 5.872765 4.883419 3.642281 16 O 6.090034 4.379073 6.992013 5.677624 3.854150 17 O 5.173067 5.107970 5.825856 5.245429 4.658253 18 H 4.601713 3.721164 6.004131 4.925463 2.699132 19 H 4.920278 1.799583 5.562118 3.719300 1.081194 11 12 13 14 15 11 C 0.000000 12 H 2.638128 0.000000 13 H 4.573387 2.493115 0.000000 14 H 1.079940 2.439586 4.766856 0.000000 15 S 3.642113 4.882645 5.872404 4.198427 0.000000 16 O 3.855569 5.678802 6.992444 4.381120 1.406290 17 O 4.659556 5.246722 5.826367 5.109895 1.405107 18 H 1.081192 3.719302 5.562113 1.799587 3.600801 19 H 2.699145 4.925478 6.004141 3.721175 3.600658 16 17 18 19 16 O 0.000000 17 O 2.630590 0.000000 18 H 3.432464 4.833901 0.000000 19 H 3.431067 4.832758 2.080013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117105 0.5695623 0.5427361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3019663243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000371 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132666822528E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.73D-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 -0.000006758 -0.000002493 -0.000008009 2 6 -0.000050169 0.000004009 -0.000053011 3 6 -0.000087942 -0.000002749 -0.000105148 4 6 -0.000088109 0.000002886 -0.000105489 5 6 -0.000050361 -0.000003980 -0.000053229 6 6 -0.000006798 0.000002537 -0.000008101 7 1 -0.000010447 0.000000242 -0.000012722 8 1 0.000003597 0.000000570 0.000001315 9 1 -0.000004318 0.000000430 -0.000004822 10 6 -0.000124964 0.000003462 -0.000146406 11 6 -0.000125778 -0.000003464 -0.000147238 12 1 -0.000004345 -0.000000429 -0.000004850 13 1 0.000003596 -0.000000566 0.000001307 14 1 -0.000010547 -0.000000245 -0.000012828 15 16 0.000260973 0.000004645 0.000449852 16 8 -0.000096626 -0.000002030 0.000047872 17 8 0.000427020 -0.000002827 0.000190376 18 1 -0.000014059 0.000000114 -0.000014472 19 1 -0.000013969 -0.000000111 -0.000014396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449852 RMS 0.000104749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016954555 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.68371 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870275 -0.729414 0.529557 2 6 0 -1.961648 -1.416418 -0.188807 3 6 0 -0.932725 -0.743767 -1.000760 4 6 0 -0.932971 0.744117 -1.000647 5 6 0 -1.961959 1.416303 -0.188392 6 6 0 -2.870414 0.728887 0.529796 7 1 0 -0.035034 -2.549698 -1.709646 8 1 0 -3.629500 -1.229394 1.129422 9 1 0 -1.951548 -2.506532 -0.200636 10 6 0 -0.043261 -1.469857 -1.698474 11 6 0 -0.043903 1.470605 -1.698453 12 1 0 -1.952080 2.506421 -0.199874 13 1 0 -3.629706 1.228523 1.129864 14 1 0 -0.036038 2.550447 -1.709471 15 16 0 2.110978 0.001058 0.871873 16 8 0 3.142079 -0.000982 -0.084448 17 8 0 1.969284 -0.001529 2.269870 18 1 0 0.733686 1.040358 -2.314266 19 1 0 0.734346 -1.039274 -2.314032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469043 1.473230 0.000000 4 C 2.875059 2.526889 1.487883 0.000000 5 C 2.438154 2.832721 2.526888 1.473230 0.000000 6 C 1.458301 2.438151 2.875056 2.469043 1.346709 7 H 4.045498 2.703538 2.137700 3.486859 4.664378 8 H 1.089147 2.134113 3.470750 3.962727 3.393677 9 H 2.129645 1.090225 2.187588 3.499176 3.922868 10 C 3.674831 2.441753 1.343562 2.486006 3.780432 11 C 4.218115 3.780434 2.486006 1.343563 2.441756 12 H 3.441770 3.922866 3.499174 2.187587 1.090223 13 H 2.184175 3.393674 3.962725 3.470750 2.134114 14 H 4.878897 4.664376 3.486856 2.137697 2.703540 15 S 5.046152 4.440784 3.650431 3.650218 4.440258 16 O 6.087365 5.297393 4.242097 4.242714 5.298179 17 O 5.194212 4.847600 4.435041 4.435690 4.848502 18 H 4.920158 4.221154 2.772242 2.142685 3.453574 19 H 4.601664 3.453578 2.142694 2.772257 4.221168 6 7 8 9 10 6 C 0.000000 7 H 4.878894 0.000000 8 H 2.184177 4.766938 0.000000 9 H 3.441770 2.439672 2.493123 0.000000 10 C 4.218110 1.079930 4.573394 2.638138 0.000000 11 C 3.674834 4.020329 5.305034 4.658346 2.940463 12 H 2.129644 5.614162 4.305471 5.012953 4.658345 13 H 1.089147 5.937966 2.457916 4.305471 5.305029 14 H 4.045501 5.100146 5.937969 5.614160 4.020326 15 S 5.045891 4.216156 5.876516 4.893097 3.662106 16 O 6.087698 4.385347 6.988330 5.677703 3.861226 17 O 5.194616 5.132933 5.844198 5.267956 4.685518 18 H 4.601656 3.720887 6.004011 4.925275 2.698893 19 H 4.920168 1.799614 5.562075 3.719317 1.081197 11 12 13 14 15 11 C 0.000000 12 H 2.638142 0.000000 13 H 4.573398 2.493122 0.000000 14 H 1.079926 2.439679 4.766944 0.000000 15 S 3.661919 4.892231 5.876111 4.215732 0.000000 16 O 3.862779 5.678983 6.988798 4.387587 1.406315 17 O 4.686970 5.269397 5.844769 5.135080 1.405162 18 H 1.081195 3.719319 5.562070 1.799617 3.623335 19 H 2.698908 4.925292 6.004021 3.720898 3.623175 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 3.443375 4.860713 0.000000 19 H 3.441841 4.859439 2.079632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063172 0.5674904 0.5400545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0649533696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133103593913E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008879 -0.000002264 -0.000010423 2 6 -0.000047652 0.000003648 -0.000050144 3 6 -0.000081220 -0.000002500 -0.000096266 4 6 -0.000081399 0.000002646 -0.000096633 5 6 -0.000047863 -0.000003619 -0.000050383 6 6 -0.000008921 0.000002312 -0.000010522 7 1 -0.000009540 0.000000217 -0.000011519 8 1 0.000002981 0.000000516 0.000000848 9 1 -0.000004096 0.000000392 -0.000004544 10 6 -0.000114146 0.000003112 -0.000132646 11 6 -0.000115020 -0.000003119 -0.000133533 12 1 -0.000004126 -0.000000392 -0.000004573 13 1 0.000002979 -0.000000512 0.000000839 14 1 -0.000009647 -0.000000221 -0.000011632 15 16 0.000246831 0.000004909 0.000423021 16 8 -0.000102502 -0.000002133 0.000045237 17 8 0.000407714 -0.000002995 0.000168931 18 1 -0.000012794 0.000000115 -0.000013070 19 1 -0.000012697 -0.000000112 -0.000012989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423021 RMS 0.000098410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019076588 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.92807 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871115 -0.729412 0.528965 2 6 0 -1.964556 -1.416407 -0.192019 3 6 0 -0.937776 -0.743752 -1.006682 4 6 0 -0.938039 0.744105 -1.006589 5 6 0 -1.964881 1.416295 -0.191621 6 6 0 -2.871258 0.728887 0.529199 7 1 0 -0.041947 -2.549644 -1.718074 8 1 0 -3.628701 -1.229387 1.130891 9 1 0 -1.954623 -2.506518 -0.204059 10 6 0 -0.050158 -1.469817 -1.706755 11 6 0 -0.050853 1.470570 -1.706798 12 1 0 -1.955177 2.506410 -0.203324 13 1 0 -3.628911 1.228516 1.131328 14 1 0 -0.043031 2.550397 -1.717994 15 16 0 2.116184 0.001185 0.881249 16 8 0 3.138724 -0.001091 -0.084255 17 8 0 1.988063 -0.001684 2.280608 18 1 0 0.725335 1.040177 -2.324282 19 1 0 0.726058 -1.039090 -2.323973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.469052 1.473234 0.000000 4 C 2.875059 2.526871 1.487857 0.000000 5 C 2.438147 2.832702 2.526870 1.473234 0.000000 6 C 1.458299 2.438144 2.875056 2.469051 1.346711 7 H 4.045568 2.703608 2.137717 3.486829 4.664376 8 H 1.089140 2.134115 3.470755 3.962721 3.393665 9 H 2.129645 1.090223 2.187585 3.499150 3.922846 10 C 3.674839 2.441761 1.343554 2.485964 3.780401 11 C 4.218108 3.780403 2.485963 1.343555 2.441764 12 H 3.441763 3.922844 3.499148 2.187584 1.090221 13 H 2.184166 3.393662 3.962718 3.470755 2.134116 14 H 4.878938 4.664375 3.486825 2.137715 2.703611 15 S 5.052824 4.451282 3.666863 3.666625 4.450694 16 O 6.084789 5.296999 4.245029 4.245705 5.297858 17 O 5.216268 4.872219 4.462899 4.463624 4.873227 18 H 4.920052 4.221002 2.772077 2.142611 3.453544 19 H 4.601609 3.453549 2.142621 2.772093 4.221018 6 7 8 9 10 6 C 0.000000 7 H 4.878934 0.000000 8 H 2.184168 4.767021 0.000000 9 H 3.441763 2.439760 2.493130 0.000000 10 C 4.218103 1.079918 4.573402 2.638149 0.000000 11 C 3.674842 4.020239 5.305020 4.658304 2.940387 12 H 2.129643 5.614143 4.305460 5.012928 4.658302 13 H 1.089141 5.938004 2.457903 4.305460 5.305015 14 H 4.045571 5.100041 5.938008 5.614140 4.020235 15 S 5.052531 4.233289 5.880505 4.902850 3.681664 16 O 6.085152 4.391031 6.984507 5.677473 3.867639 17 O 5.216720 5.157761 5.863202 5.290797 4.712624 18 H 4.601601 3.720622 6.003896 4.925095 2.698666 19 H 4.920062 1.799644 5.562034 3.719332 1.081201 11 12 13 14 15 11 C 0.000000 12 H 2.638153 0.000000 13 H 4.573407 2.493129 0.000000 14 H 1.079913 2.439768 4.767027 0.000000 15 S 3.681458 4.901881 5.880051 4.232819 0.000000 16 O 3.869346 5.678871 6.985017 4.393491 1.406339 17 O 4.714246 5.292409 5.863841 5.160162 1.405215 18 H 1.081198 3.719334 5.562029 1.799648 3.645462 19 H 2.698682 4.925114 6.003907 3.720634 3.645281 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 3.453464 4.887225 0.000000 19 H 3.451774 4.885800 2.079268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4011818 0.5653967 0.5373982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8321907137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133511218994E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.85D-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 -0.000011025 -0.000002018 -0.000012673 2 6 -0.000045220 0.000003266 -0.000047335 3 6 -0.000074693 -0.000002231 -0.000087633 4 6 -0.000074879 0.000002384 -0.000088025 5 6 -0.000045457 -0.000003236 -0.000047594 6 6 -0.000011070 0.000002073 -0.000012781 7 1 -0.000008656 0.000000192 -0.000010354 8 1 0.000002362 0.000000459 0.000000416 9 1 -0.000003882 0.000000353 -0.000004270 10 6 -0.000103574 0.000002752 -0.000119322 11 6 -0.000104518 -0.000002765 -0.000120270 12 1 -0.000003915 -0.000000352 -0.000004301 13 1 0.000002359 -0.000000454 0.000000406 14 1 -0.000008771 -0.000000196 -0.000010476 15 16 0.000233452 0.000005194 0.000396752 16 8 -0.000108145 -0.000002245 0.000043239 17 8 0.000388616 -0.000003178 0.000147575 18 1 -0.000011546 0.000000110 -0.000011722 19 1 -0.000011441 -0.000000109 -0.000011633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396752 RMS 0.000092292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021597898 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.17243 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872143 -0.729410 0.528162 2 6 0 -1.967526 -1.416396 -0.195269 3 6 0 -0.942751 -0.743736 -1.012456 4 6 0 -0.943034 0.744095 -1.012388 5 6 0 -1.967867 1.416287 -0.194890 6 6 0 -2.872291 0.728887 0.528389 7 1 0 -0.048662 -2.549592 -1.726179 8 1 0 -3.628195 -1.229379 1.132005 9 1 0 -1.957753 -2.506504 -0.207512 10 6 0 -0.056862 -1.469779 -1.714725 11 6 0 -0.057618 1.470537 -1.714842 12 1 0 -1.958334 2.506399 -0.206807 13 1 0 -3.628410 1.228510 1.132436 14 1 0 -0.049837 2.550349 -1.726209 15 16 0 2.121378 0.001329 0.890626 16 8 0 3.134959 -0.001215 -0.084311 17 8 0 2.007244 -0.001861 2.291247 18 1 0 0.717266 1.040005 -2.333872 19 1 0 0.718061 -1.038914 -2.333478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875060 2.526853 1.487831 0.000000 5 C 2.438141 2.832682 2.526851 1.473237 0.000000 6 C 1.458297 2.438138 2.875056 2.469060 1.346712 7 H 4.045634 2.703675 2.137735 3.486800 4.664375 8 H 1.089133 2.134116 3.470759 3.962715 3.393654 9 H 2.129645 1.090221 2.187582 3.499125 3.922824 10 C 3.674845 2.441768 1.343547 2.485923 3.780372 11 C 4.218101 3.780374 2.485923 1.343548 2.441772 12 H 3.441756 3.922822 3.499122 2.187581 1.090219 13 H 2.184156 3.393650 3.962711 3.470759 2.134117 14 H 4.878977 4.664373 3.486795 2.137732 2.703678 15 S 5.059704 4.461866 3.683169 3.682904 4.461208 16 O 6.081995 5.296263 4.247412 4.248157 5.297204 17 O 5.238914 4.897191 4.490803 4.491614 4.898320 18 H 4.919951 4.220857 2.771918 2.142540 3.453516 19 H 4.601558 3.453521 2.142551 2.771937 4.220874 6 7 8 9 10 6 C 0.000000 7 H 4.878973 0.000000 8 H 2.184158 4.767099 0.000000 9 H 3.441756 2.439843 2.493137 0.000000 10 C 4.218095 1.079905 4.573410 2.638158 0.000000 11 C 3.674849 4.020155 5.305007 4.658263 2.940315 12 H 2.129643 5.614123 4.305449 5.012903 4.658261 13 H 1.089134 5.938041 2.457889 4.305449 5.305001 14 H 4.045638 5.099941 5.938045 5.614121 4.020151 15 S 5.059376 4.250170 5.884768 4.912682 3.700911 16 O 6.082393 4.396066 6.980549 5.676915 3.873325 17 O 5.239421 5.182413 5.882926 5.313967 4.739529 18 H 4.601548 3.720369 6.003785 4.924923 2.698450 19 H 4.919962 1.799673 5.561995 3.719346 1.081206 11 12 13 14 15 11 C 0.000000 12 H 2.638162 0.000000 13 H 4.573415 2.493135 0.000000 14 H 1.079901 2.439852 4.767106 0.000000 15 S 3.700683 4.911596 5.884259 4.249647 0.000000 16 O 3.875207 5.678447 6.981107 4.398777 1.406363 17 O 4.741346 5.315774 5.883643 5.185105 1.405267 18 H 1.081203 3.719348 5.561989 1.799677 3.667119 19 H 2.698468 4.924942 6.003797 3.720383 3.666913 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 3.462644 4.913375 0.000000 19 H 3.460775 4.911777 2.078919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963200 0.5632807 0.5347690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6039858566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133890693988E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013183 -0.000001759 -0.000014756 2 6 -0.000042891 0.000002866 -0.000044598 3 6 -0.000068374 -0.000001944 -0.000079265 4 6 -0.000068584 0.000002107 -0.000079693 5 6 -0.000043146 -0.000002833 -0.000044880 6 6 -0.000013235 0.000001818 -0.000014876 7 1 -0.000007797 0.000000166 -0.000009232 8 1 0.000001742 0.000000399 0.000000020 9 1 -0.000003676 0.000000311 -0.000004002 10 6 -0.000093292 0.000002386 -0.000106464 11 6 -0.000094306 -0.000002404 -0.000107486 12 1 -0.000003712 -0.000000311 -0.000004036 13 1 0.000001740 -0.000000394 0.000000009 14 1 -0.000007923 -0.000000171 -0.000009363 15 16 0.000220899 0.000005500 0.000371112 16 8 -0.000113524 -0.000002363 0.000041934 17 8 0.000369786 -0.000003379 0.000126336 18 1 -0.000010317 0.000000103 -0.000010426 19 1 -0.000010206 -0.000000099 -0.000010333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371112 RMS 0.000086424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024594877 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.41678 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41678 2 -0.01735 -14.17243 3 -0.01731 -13.92807 4 -0.01727 -13.68371 5 -0.01722 -13.43934 6 -0.01717 -13.19498 7 -0.01712 -12.95061 8 -0.01706 -12.70624 9 -0.01700 -12.46188 10 -0.01694 -12.21751 11 -0.01688 -11.97314 12 -0.01681 -11.72877 13 -0.01673 -11.48440 14 -0.01666 -11.24003 15 -0.01658 -10.99566 16 -0.01650 -10.75128 17 -0.01641 -10.50691 18 -0.01632 -10.26254 19 -0.01623 -10.01817 20 -0.01613 -9.77380 21 -0.01604 -9.52943 22 -0.01593 -9.28505 23 -0.01583 -9.04068 24 -0.01572 -8.79631 25 -0.01560 -8.55194 26 -0.01548 -8.30757 27 -0.01536 -8.06320 28 -0.01523 -7.81883 29 -0.01509 -7.57446 30 -0.01495 -7.33009 31 -0.01480 -7.08572 32 -0.01464 -6.84135 33 -0.01447 -6.59698 34 -0.01429 -6.35261 35 -0.01409 -6.10824 36 -0.01388 -5.86387 37 -0.01365 -5.61950 38 -0.01341 -5.37514 39 -0.01315 -5.13077 40 -0.01286 -4.88641 41 -0.01255 -4.64206 42 -0.01221 -4.39772 43 -0.01183 -4.15339 44 -0.01142 -3.90907 45 -0.01098 -3.66475 46 -0.01048 -3.42044 47 -0.00994 -3.17613 48 -0.00934 -2.93183 49 -0.00868 -2.68752 50 -0.00796 -2.44321 51 -0.00717 -2.19889 52 -0.00632 -1.95456 53 -0.00542 -1.71023 54 -0.00447 -1.46590 55 -0.00349 -1.22156 56 -0.00252 -0.97722 57 -0.00161 -0.73288 58 -0.00081 -0.48856 59 -0.00023 -0.24427 60 0.00000 0.00000 61 -0.00031 0.24430 62 -0.00139 0.48858 63 -0.00344 0.73291 64 -0.00653 0.97726 65 -0.01059 1.22160 66 -0.01545 1.46594 67 -0.02086 1.71028 68 -0.02665 1.95462 69 -0.03262 2.19896 70 -0.03864 2.44330 71 -0.04458 2.68764 72 -0.05034 2.93198 73 -0.05581 3.17631 74 -0.06091 3.42064 75 -0.06557 3.66494 76 -0.06971 3.90921 77 -0.07331 4.15341 78 -0.07636 4.39750 79 -0.07888 4.64143 80 -0.08096 4.88527 81 -0.08270 5.12917 82 -0.08416 5.37322 83 -0.08542 5.61733 84 -0.08649 5.86144 85 -0.08741 6.10548 86 -0.08823 6.34950 87 -0.08896 6.59354 88 -0.08963 6.83766 89 -0.09026 7.08186 90 -0.09087 7.32614 91 -0.09146 7.57046 92 -0.09202 7.81480 93 -0.09257 8.05916 94 -0.09311 8.30352 95 -0.09363 8.54789 96 -0.09413 8.79226 97 -0.09462 9.03663 98 -0.09510 9.28100 99 -0.09556 9.52537 100 -0.09602 9.76974 101 -0.09645 10.01411 102 -0.09688 10.25848 103 -0.09729 10.50285 104 -0.09769 10.74722 105 -0.09808 10.99159 106 -0.09845 11.23596 107 -0.09881 11.48033 108 -0.09916 11.72470 109 -0.09950 11.96907 110 -0.09983 12.21344 111 -0.10015 12.45781 112 -0.10045 12.70219 113 -0.10075 12.94656 114 -0.10103 13.19093 115 -0.10131 13.43530 116 -0.10157 13.67967 117 -0.10183 13.92404 118 -0.10207 14.16841 119 -0.10230 14.41278 120 -0.10253 14.65715 121 -0.10274 14.90152 122 -0.10295 15.14590 123 -0.10315 15.39027 124 -0.10334 15.63464 125 -0.10352 15.87901 126 -0.10369 16.12338 127 -0.10385 16.36775 128 -0.10401 16.61212 129 -0.10416 16.85649 130 -0.10429 17.10086 131 -0.10443 17.34523 132 -0.10455 17.58960 133 -0.10467 17.83397 134 -0.10478 18.07834 135 -0.10488 18.32271 136 -0.10498 18.56708 137 -0.10507 18.81146 138 -0.10515 19.05583 139 -0.10523 19.30020 140 -0.10530 19.54457 141 -0.10536 19.78894 142 -0.10542 20.03332 143 -0.10547 20.27769 144 -0.10551 20.52206 145 -0.10555 20.76644 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872143 -0.729410 0.528162 2 6 0 -1.967526 -1.416396 -0.195269 3 6 0 -0.942751 -0.743736 -1.012456 4 6 0 -0.943034 0.744095 -1.012388 5 6 0 -1.967867 1.416287 -0.194890 6 6 0 -2.872291 0.728887 0.528389 7 1 0 -0.048662 -2.549592 -1.726179 8 1 0 -3.628195 -1.229379 1.132005 9 1 0 -1.957753 -2.506504 -0.207512 10 6 0 -0.056862 -1.469779 -1.714725 11 6 0 -0.057618 1.470537 -1.714842 12 1 0 -1.958334 2.506399 -0.206807 13 1 0 -3.628410 1.228510 1.132436 14 1 0 -0.049837 2.550349 -1.726209 15 16 0 2.121378 0.001329 0.890626 16 8 0 3.134959 -0.001215 -0.084311 17 8 0 2.007244 -0.001861 2.291247 18 1 0 0.717266 1.040005 -2.333872 19 1 0 0.718061 -1.038914 -2.333478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875060 2.526853 1.487831 0.000000 5 C 2.438141 2.832682 2.526851 1.473237 0.000000 6 C 1.458297 2.438138 2.875056 2.469060 1.346712 7 H 4.045634 2.703675 2.137735 3.486800 4.664375 8 H 1.089133 2.134116 3.470759 3.962715 3.393654 9 H 2.129645 1.090221 2.187582 3.499125 3.922824 10 C 3.674845 2.441768 1.343547 2.485923 3.780372 11 C 4.218101 3.780374 2.485923 1.343548 2.441772 12 H 3.441756 3.922822 3.499122 2.187581 1.090219 13 H 2.184156 3.393650 3.962711 3.470759 2.134117 14 H 4.878977 4.664373 3.486795 2.137732 2.703678 15 S 5.059704 4.461866 3.683169 3.682904 4.461208 16 O 6.081995 5.296263 4.247412 4.248157 5.297204 17 O 5.238914 4.897191 4.490803 4.491614 4.898320 18 H 4.919951 4.220857 2.771918 2.142540 3.453516 19 H 4.601558 3.453521 2.142551 2.771937 4.220874 6 7 8 9 10 6 C 0.000000 7 H 4.878973 0.000000 8 H 2.184158 4.767099 0.000000 9 H 3.441756 2.439843 2.493137 0.000000 10 C 4.218095 1.079905 4.573410 2.638158 0.000000 11 C 3.674849 4.020155 5.305007 4.658263 2.940315 12 H 2.129643 5.614123 4.305449 5.012903 4.658261 13 H 1.089134 5.938041 2.457889 4.305449 5.305001 14 H 4.045638 5.099941 5.938045 5.614121 4.020151 15 S 5.059376 4.250170 5.884768 4.912682 3.700911 16 O 6.082393 4.396066 6.980549 5.676915 3.873325 17 O 5.239421 5.182413 5.882926 5.313967 4.739529 18 H 4.601548 3.720369 6.003785 4.924923 2.698450 19 H 4.919962 1.799673 5.561995 3.719346 1.081206 11 12 13 14 15 11 C 0.000000 12 H 2.638162 0.000000 13 H 4.573415 2.493135 0.000000 14 H 1.079901 2.439852 4.767106 0.000000 15 S 3.700683 4.911596 5.884259 4.249647 0.000000 16 O 3.875207 5.678447 6.981107 4.398777 1.406363 17 O 4.741346 5.315774 5.883643 5.185105 1.405267 18 H 1.081203 3.719348 5.561989 1.799677 3.667119 19 H 2.698468 4.924942 6.003797 3.720383 3.666913 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 3.462644 4.913375 0.000000 19 H 3.460775 4.911777 2.078919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963200 0.5632807 0.5347690 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72376 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51054 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44191 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16350 0.18497 0.19249 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133059 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946398 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946311 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132998 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841564 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851637 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847562 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.369042 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369118 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847569 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851645 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841578 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856727 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576385 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836012 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836004 Mulliken charges: 1 1 C -0.133059 2 C -0.174292 3 C 0.053602 4 C 0.053689 5 C -0.174369 6 C -0.132998 7 H 0.158436 8 H 0.148363 9 H 0.152438 10 C -0.369042 11 C -0.369118 12 H 0.152431 13 H 0.148355 14 H 0.158422 15 S 1.143273 16 O -0.576385 17 O -0.567730 18 H 0.163988 19 H 0.163996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015304 2 C -0.021854 3 C 0.053602 4 C 0.053689 5 C -0.021938 6 C 0.015357 10 C -0.046610 11 C -0.046707 15 S 1.143273 16 O -0.576385 17 O -0.567730 APT charges: 1 1 C -0.133059 2 C -0.174292 3 C 0.053602 4 C 0.053689 5 C -0.174369 6 C -0.132998 7 H 0.158436 8 H 0.148363 9 H 0.152438 10 C -0.369042 11 C -0.369118 12 H 0.152431 13 H 0.148355 14 H 0.158422 15 S 1.143273 16 O -0.576385 17 O -0.567730 18 H 0.163988 19 H 0.163996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015304 2 C -0.021854 3 C 0.053602 4 C 0.053689 5 C -0.021938 6 C 0.015357 10 C -0.046610 11 C -0.046707 15 S 1.143273 16 O -0.576385 17 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4959 Y= 0.0124 Z= -0.6510 Tot= 2.5794 N-N= 3.206039858566D+02 E-N=-5.698006346969D+02 KE=-3.403490642425D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.176 -0.014 70.631 -51.876 -0.025 77.904 This type of calculation cannot be archived. I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 8 minutes 41.5 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 16:27:46 2017.