Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 49436. 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: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2017 ****************************************** %chk=H:\Transition part 3\ReactantsExoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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 2.71859 -1.13979 -0.45098 C 1.56545 -1.55531 0.1249 C 0.58455 -0.60628 0.64642 C 0.88548 0.81558 0.51374 C 2.1305 1.19727 -0.14361 C 3.01052 0.27134 -0.59306 H -1.24739 -0.4684 1.78901 H 3.45761 -1.84927 -0.82374 H 1.33679 -2.61442 0.23658 C -0.6318 -1.04409 1.1056 C -0.04256 1.76599 0.85105 H 2.328 2.26475 -0.24842 H 3.94748 0.55256 -1.06852 H 0.06691 2.80539 0.56435 O -1.45932 1.18646 -0.55408 S -1.98386 -0.16865 -0.6036 O -3.25506 -0.65125 -0.16775 H -0.86707 1.59307 1.53305 H -0.88989 -2.09528 1.12557 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 2.718588 -1.139789 -0.450984 2 6 0 1.565451 -1.555308 0.124895 3 6 0 0.584546 -0.606281 0.646424 4 6 0 0.885477 0.815582 0.513742 5 6 0 2.130500 1.197270 -0.143612 6 6 0 3.010519 0.271344 -0.593064 7 1 0 -1.247388 -0.468397 1.789014 8 1 0 3.457608 -1.849266 -0.823736 9 1 0 1.336792 -2.614421 0.236584 10 6 0 -0.631801 -1.044086 1.105603 11 6 0 -0.042557 1.765987 0.851049 12 1 0 2.328000 2.264745 -0.248423 13 1 0 3.947478 0.552562 -1.068515 14 1 0 0.066912 2.805388 0.564346 15 8 0 -1.459321 1.186459 -0.554078 16 16 0 -1.983857 -0.168648 -0.603598 17 8 0 -3.255062 -0.651253 -0.167751 18 1 0 -0.867072 1.593069 1.533049 19 1 0 -0.889889 -2.095279 1.125566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458266 1.461102 0.000000 4 C 2.848591 2.496935 1.459403 0.000000 5 C 2.429438 2.822776 2.503383 1.458726 0.000000 6 C 1.448001 2.437282 2.862150 2.457034 1.354171 7 H 4.604055 3.444232 2.163448 2.797147 4.233157 8 H 1.090162 2.136953 3.458449 3.937781 3.391927 9 H 2.134631 1.089256 2.183224 3.470652 3.911970 10 C 3.695569 2.459889 1.371867 2.472003 3.770215 11 C 4.214587 3.760850 2.462272 1.370508 2.456617 12 H 3.432847 3.913266 3.476086 2.182164 1.090639 13 H 2.180726 3.397263 3.948828 3.456670 2.138341 14 H 4.860731 4.631890 3.451690 2.152194 2.710285 15 O 4.782989 4.138543 2.971955 2.603050 3.613228 16 S 4.804102 3.879577 2.889770 3.232682 4.359501 17 O 6.000282 4.913278 3.925238 4.445233 5.694023 18 H 4.925633 4.220467 2.780367 2.171382 3.457353 19 H 4.052108 2.705847 2.149570 3.464010 4.644830 6 7 8 9 10 6 C 0.000000 7 H 4.934702 0.000000 8 H 2.179469 5.556100 0.000000 9 H 3.437633 3.700465 2.491506 0.000000 10 C 4.228749 1.085088 4.592813 2.663927 0.000000 11 C 3.693331 2.706265 5.303406 4.633373 2.882450 12 H 2.135008 4.940103 4.304891 5.002398 4.641354 13 H 1.087672 6.016183 2.463466 4.306826 5.314684 14 H 4.052875 3.734282 5.923630 5.576231 3.949634 15 O 4.562721 2.876377 5.784854 4.784358 2.900804 16 S 5.013731 2.521275 5.699340 4.208850 2.348577 17 O 6.347407 2.809470 6.850218 5.010253 2.942320 18 H 4.615520 2.111824 6.008907 4.923496 2.681911 19 H 4.875221 1.792962 4.770852 2.453142 1.082596 11 12 13 14 15 11 C 0.000000 12 H 2.660289 0.000000 13 H 4.591024 2.495362 0.000000 14 H 1.083760 2.462805 4.774961 0.000000 15 O 2.077849 3.949674 5.468084 2.490219 0.000000 16 S 3.102814 4.963835 5.993082 3.796661 1.453928 17 O 4.147432 6.299217 7.357794 4.849726 2.598292 18 H 1.083905 3.719311 5.570519 1.811195 2.207304 19 H 3.962664 5.590390 5.935080 5.024637 3.730316 16 17 18 19 16 S 0.000000 17 O 1.427877 0.000000 18 H 2.985987 3.692181 0.000000 19 H 2.810459 3.058091 3.710859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113165 0.6908686 0.5919451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3159457717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372775102642E-02 A.U. after 21 cycles NFock= 20 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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-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 -- -1.16872 -1.10168 -1.08055 -1.01846 -0.99245 Alpha occ. eigenvalues -- -0.90570 -0.84892 -0.77591 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61355 -0.59377 -0.56139 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44365 -0.43623 -0.42760 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03885 -0.01309 0.02283 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14010 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17957 0.18549 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21088 0.21234 0.21968 Alpha virt. eigenvalues -- 0.22122 0.22267 0.23443 0.27925 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142450 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221122 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.821408 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858722 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839409 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543449 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089250 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856668 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.845509 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852220 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638880 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801799 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633235 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852394 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823296 Mulliken charges: 1 1 C -0.055096 2 C -0.259796 3 C 0.204503 4 C -0.142450 5 C -0.069800 6 C -0.221122 7 H 0.178592 8 H 0.141278 9 H 0.160591 10 C -0.543449 11 C -0.089250 12 H 0.143332 13 H 0.154491 14 H 0.147780 15 O -0.638880 16 S 1.198201 17 O -0.633235 18 H 0.147606 19 H 0.176704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086182 2 C -0.099205 3 C 0.204503 4 C -0.142450 5 C 0.073532 6 C -0.066631 10 C -0.188152 11 C 0.206137 15 O -0.638880 16 S 1.198201 17 O -0.633235 APT charges: 1 1 C -0.055096 2 C -0.259796 3 C 0.204503 4 C -0.142450 5 C -0.069800 6 C -0.221122 7 H 0.178592 8 H 0.141278 9 H 0.160591 10 C -0.543449 11 C -0.089250 12 H 0.143332 13 H 0.154491 14 H 0.147780 15 O -0.638880 16 S 1.198201 17 O -0.633235 18 H 0.147606 19 H 0.176704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086182 2 C -0.099205 3 C 0.204503 4 C -0.142450 5 C 0.073532 6 C -0.066631 10 C -0.188152 11 C 0.206137 15 O -0.638880 16 S 1.198201 17 O -0.633235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8227 Y= 0.5575 Z= -0.3784 Tot= 2.9020 N-N= 3.373159457717D+02 E-N=-6.031485277102D+02 KE=-3.430469534264D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.261 14.938 106.601 -18.808 -1.832 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001954 0.000000490 0.000001051 2 6 0.000000996 0.000000284 -0.000000566 3 6 0.000005300 0.000005311 -0.000002415 4 6 0.000018206 -0.000018490 0.000000293 5 6 -0.000001330 -0.000001444 0.000005750 6 6 -0.000000662 0.000000086 -0.000000169 7 1 0.000005075 -0.000003024 0.000009395 8 1 0.000000127 -0.000000325 0.000000239 9 1 -0.000000122 -0.000000056 -0.000000377 10 6 0.000007364 0.000007806 0.000014905 11 6 -0.000035032 -0.000013524 -0.000030536 12 1 0.000000165 -0.000000011 -0.000000370 13 1 -0.000000210 0.000000214 0.000000321 14 1 0.000008349 0.000010589 0.000009711 15 8 0.000004326 0.000007794 0.000009423 16 16 -0.000016361 0.000002755 -0.000037179 17 8 0.000003287 -0.000000682 0.000008117 18 1 0.000001626 0.000004762 0.000011542 19 1 0.000000849 -0.000002533 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037179 RMS 0.000010199 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 0.2693 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 2.766480 -1.137448 -0.432049 2 6 0 1.612062 -1.553260 0.144382 3 6 0 0.632261 -0.603888 0.661577 4 6 0 0.931741 0.813514 0.528665 5 6 0 2.175238 1.197959 -0.124719 6 6 0 3.057704 0.271928 -0.573828 7 1 0 -1.197799 -0.470306 1.810798 8 1 0 3.504975 -1.847915 -0.804116 9 1 0 1.384090 -2.612401 0.256333 10 6 0 -0.594839 -1.038948 1.109607 11 6 0 -0.011385 1.761578 0.853742 12 1 0 2.372858 2.265383 -0.229166 13 1 0 3.994771 0.554992 -1.047807 14 1 0 0.093827 2.799206 0.557454 15 8 0 -1.399351 1.190509 -0.523270 16 16 0 -1.930189 -0.169426 -0.579304 17 8 0 -3.206482 -0.647325 -0.148476 18 1 0 -0.818299 1.592104 1.558629 19 1 0 -0.849913 -2.091066 1.130123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355675 0.000000 3 C 2.456745 1.459044 0.000000 4 C 2.845258 2.492415 1.454779 0.000000 5 C 2.428610 2.821133 2.499138 1.456363 0.000000 6 C 1.446117 2.436600 2.859380 2.455306 1.355721 7 H 4.603363 3.441663 2.165103 2.797677 4.231632 8 H 1.090216 2.137660 3.456638 3.934596 3.392216 9 H 2.135499 1.089166 2.182566 3.466364 3.910238 10 C 3.699307 2.463044 1.376874 2.469728 3.768373 11 C 4.215939 3.758580 2.458991 1.376221 2.460969 12 H 3.431524 3.911571 3.472149 2.181525 1.090576 13 H 2.179957 3.397550 3.946070 3.454599 2.139205 14 H 4.859983 4.628134 3.446998 2.155435 2.713231 15 O 4.773034 4.128273 2.958238 2.585088 3.596746 16 S 4.797650 3.871209 2.880051 3.222485 4.350967 17 O 5.999743 4.911705 3.923522 4.440435 5.689336 18 H 4.925839 4.219011 2.780504 2.174779 3.456916 19 H 4.053155 2.705964 2.151296 3.460148 4.641535 6 7 8 9 10 6 C 0.000000 7 H 4.934233 0.000000 8 H 2.178719 5.554427 0.000000 9 H 3.436496 3.697443 2.491414 0.000000 10 C 4.230062 1.085625 4.596220 2.668331 0.000000 11 C 3.698151 2.702747 5.304877 4.629896 2.872078 12 H 2.135806 4.939133 4.304820 5.000615 4.638765 13 H 1.087601 6.015450 2.464396 4.306834 5.315976 14 H 4.056045 3.732141 5.923304 5.571440 3.938344 15 O 4.551010 2.871724 5.776098 4.776761 2.878195 16 S 5.007384 2.517838 5.692879 4.201292 2.321992 17 O 6.345548 2.811565 6.849448 5.009865 2.925205 18 H 4.616669 2.112141 6.008909 4.921824 2.678430 19 H 4.874081 1.791984 4.771316 2.454805 1.082791 11 12 13 14 15 11 C 0.000000 12 H 2.666669 0.000000 13 H 4.595761 2.495237 0.000000 14 H 1.084217 2.469357 4.778150 0.000000 15 O 2.036844 3.933373 5.456700 2.446518 0.000000 16 S 3.076395 4.956521 5.987438 3.768505 1.460942 17 O 4.125034 6.294396 7.356114 4.823790 2.604578 18 H 1.084757 3.719274 5.570884 1.814227 2.198454 19 H 3.952516 5.586821 5.934304 5.013317 3.715416 16 17 18 19 16 S 0.000000 17 O 1.429310 0.000000 18 H 2.984969 3.692244 0.000000 19 H 2.789594 3.045097 3.708147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253136 0.6935111 0.5933547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6692630194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.089556 0.002003 0.034223 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392423453007E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-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=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157848 0.000281208 0.000023771 2 6 -0.000265490 0.000150736 0.000259005 3 6 0.000451053 0.000345670 -0.000529482 4 6 0.000255380 -0.000769154 -0.000499641 5 6 -0.000482169 -0.000003519 0.000217145 6 6 0.000014465 -0.000252561 0.000087730 7 1 0.000122134 -0.000119514 0.000052478 8 1 -0.000005089 0.000002985 0.000009024 9 1 -0.000004039 0.000008865 0.000009650 10 6 -0.001690938 0.000539575 -0.001619076 11 6 -0.002638413 -0.000559873 -0.001941790 12 1 -0.000025523 -0.000005677 0.000005605 13 1 -0.000006071 0.000012069 0.000018648 14 1 -0.000145352 -0.000064358 -0.000164132 15 8 0.002291027 0.001046192 0.002083633 16 16 0.001696337 -0.001069272 0.001816331 17 8 0.000132173 0.000377244 0.000191909 18 1 0.000188292 0.000062266 0.000064728 19 1 -0.000045625 0.000017120 -0.000085536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638413 RMS 0.000808761 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 = 0.000003654 at pt 43 Maximum DWI gradient std dev = 0.071388594 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.26915 # 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 2.767070 -1.136024 -0.431655 2 6 0 1.611006 -1.552142 0.145814 3 6 0 0.633413 -0.602190 0.658424 4 6 0 0.931423 0.809718 0.525456 5 6 0 2.172573 1.197471 -0.123527 6 6 0 3.057571 0.270940 -0.573017 7 1 0 -1.193281 -0.474308 1.817485 8 1 0 3.504494 -1.847869 -0.803379 9 1 0 1.383631 -2.611327 0.257466 10 6 0 -0.605677 -1.034408 1.096211 11 6 0 -0.028901 1.755868 0.837996 12 1 0 2.370532 2.264741 -0.228043 13 1 0 3.994354 0.556227 -1.046057 14 1 0 0.075894 2.792367 0.535757 15 8 0 -1.386442 1.195046 -0.510796 16 16 0 -1.924795 -0.171690 -0.573872 17 8 0 -3.205867 -0.645265 -0.147351 18 1 0 -0.814679 1.591453 1.568514 19 1 0 -0.855673 -2.087921 1.119492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357611 0.000000 3 C 2.454738 1.456319 0.000000 4 C 2.841052 2.486835 1.449130 0.000000 5 C 2.427668 2.819269 2.493841 1.453266 0.000000 6 C 1.443580 2.435753 2.855756 2.453045 1.357838 7 H 4.602268 3.438057 2.167161 2.798648 4.229816 8 H 1.090274 2.138625 3.454228 3.930556 3.392685 9 H 2.136658 1.089054 2.181794 3.461194 3.908264 10 C 3.704068 2.466777 1.383406 2.467639 3.766658 11 C 4.218116 3.756506 2.455879 1.383872 2.466337 12 H 3.429855 3.909635 3.467377 2.180799 1.090494 13 H 2.178861 3.397959 3.942475 3.451877 2.140361 14 H 4.859071 4.624217 3.442223 2.159382 2.715586 15 O 4.763592 4.118601 2.945666 2.568033 3.580023 16 S 4.792051 3.863352 2.871987 3.213980 4.343481 17 O 5.999803 4.910259 3.923162 4.436982 5.685407 18 H 4.926330 4.217844 2.781601 2.178979 3.455705 19 H 4.054187 2.705479 2.153452 3.455851 4.637798 6 7 8 9 10 6 C 0.000000 7 H 4.933522 0.000000 8 H 2.177649 5.551999 0.000000 9 H 3.435002 3.693371 2.491249 0.000000 10 C 4.231978 1.085922 4.600398 2.673484 0.000000 11 C 3.704359 2.699789 5.307156 4.626516 2.860941 12 H 2.136884 4.938354 4.304700 4.998573 4.636362 13 H 1.087529 6.014435 2.465468 4.306791 5.317868 14 H 4.059233 3.731594 5.922869 5.566645 3.927194 15 O 4.539503 2.871401 5.767685 4.769907 2.857014 16 S 5.001988 2.518983 5.686777 4.193881 2.296417 17 O 6.344389 2.817855 6.848764 5.009269 2.908413 18 H 4.617816 2.114874 6.009165 4.920851 2.676172 19 H 4.872606 1.790229 4.771386 2.455917 1.083019 11 12 13 14 15 11 C 0.000000 12 H 2.674447 0.000000 13 H 4.601670 2.494988 0.000000 14 H 1.084740 2.475307 4.780877 0.000000 15 O 1.994161 3.916510 5.444957 2.405230 0.000000 16 S 3.050125 4.950316 5.982403 3.744284 1.470296 17 O 4.102372 6.290538 7.354892 4.801448 2.613263 18 H 1.085420 3.718400 5.570859 1.817114 2.192620 19 H 3.941764 5.583003 5.933287 5.002577 3.703705 16 17 18 19 16 S 0.000000 17 O 1.430853 0.000000 18 H 2.988453 3.696603 0.000000 19 H 2.771722 3.034725 3.706898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384510 0.6958952 0.5946098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9857732491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000202 -0.000077 -0.000115 Rot= 1.000000 0.000030 0.000004 -0.000025 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) = -0.464505185516E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319060 0.000586745 0.000060235 2 6 -0.000513488 0.000377208 0.000573575 3 6 0.000806194 0.000661369 -0.001171434 4 6 0.000319917 -0.001532125 -0.001146296 5 6 -0.001005948 -0.000077006 0.000501435 6 6 0.000020052 -0.000514627 0.000224212 7 1 0.000220155 -0.000200159 0.000137559 8 1 -0.000016105 0.000003637 0.000015794 9 1 -0.000011860 0.000025449 0.000025763 10 6 -0.003888530 0.001430170 -0.004106386 11 6 -0.006168106 -0.001630039 -0.004918124 12 1 -0.000060140 -0.000016189 0.000024557 13 1 -0.000012115 0.000031033 0.000040422 14 1 -0.000426488 -0.000160413 -0.000503387 15 8 0.005695233 0.002452478 0.005290587 16 16 0.004311998 -0.002396705 0.004548106 17 8 0.000245560 0.000822077 0.000464876 18 1 0.000298765 0.000064489 0.000183399 19 1 -0.000134154 0.000072608 -0.000244890 ------------------------------------------------------------------- Cartesian Forces: Max 0.006168106 RMS 0.001969573 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 = 0.000005319 at pt 68 Maximum DWI gradient std dev = 0.038371737 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 0.53825 # 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 2.767845 -1.134444 -0.431413 2 6 0 1.609821 -1.550973 0.147396 3 6 0 0.635199 -0.600371 0.655139 4 6 0 0.931752 0.805605 0.522211 5 6 0 2.169918 1.197035 -0.122088 6 6 0 3.057564 0.269626 -0.572310 7 1 0 -1.187506 -0.479093 1.825448 8 1 0 3.503871 -1.847912 -0.802949 9 1 0 1.383123 -2.610251 0.258381 10 6 0 -0.616792 -1.029824 1.083322 11 6 0 -0.046927 1.750369 0.822410 12 1 0 2.368393 2.264067 -0.227049 13 1 0 3.993848 0.557396 -1.044711 14 1 0 0.059910 2.786215 0.516425 15 8 0 -1.373328 1.200650 -0.498543 16 16 0 -1.919801 -0.174322 -0.568721 17 8 0 -3.205525 -0.643573 -0.146247 18 1 0 -0.809444 1.591948 1.579409 19 1 0 -0.860501 -2.084982 1.110433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359976 0.000000 3 C 2.452348 1.453044 0.000000 4 C 2.836270 2.480670 1.443046 0.000000 5 C 2.426725 2.817423 2.487994 1.449618 0.000000 6 C 1.440556 2.434854 2.851557 2.450373 1.360405 7 H 4.600837 3.433631 2.169466 2.800023 4.227836 8 H 1.090325 2.139802 3.451327 3.925939 3.393332 9 H 2.138054 1.088935 2.180923 3.455635 3.906306 10 C 3.709600 2.470903 1.391134 2.466097 3.765325 11 C 4.221038 3.754905 2.453416 1.393022 2.472379 12 H 3.428003 3.907706 3.462257 2.180009 1.090397 13 H 2.177508 3.398517 3.938329 3.448664 2.141749 14 H 4.858279 4.620563 3.437901 2.164014 2.717596 15 O 4.754627 4.109482 2.934082 2.551742 3.563189 16 S 4.786932 3.855674 2.864852 3.206516 4.336577 17 O 6.000285 4.908886 3.923678 4.434412 5.681884 18 H 4.926826 4.216806 2.783438 2.183522 3.453643 19 H 4.055331 2.704644 2.156034 3.451619 4.634025 6 7 8 9 10 6 C 0.000000 7 H 4.932589 0.000000 8 H 2.176316 5.548977 0.000000 9 H 3.433292 3.688586 2.491014 0.000000 10 C 4.234452 1.086172 4.605122 2.679167 0.000000 11 C 3.711564 2.697685 5.310140 4.623654 2.849964 12 H 2.138213 4.937822 4.304572 4.996536 4.634450 13 H 1.087474 6.013197 2.466583 4.306729 5.320319 14 H 4.062572 3.732536 5.922563 5.562313 3.916817 15 O 4.528250 2.873500 5.759641 4.763814 2.837192 16 S 4.997126 2.522139 5.680844 4.186545 2.271335 17 O 6.343638 2.826135 6.848189 5.008717 2.891810 18 H 4.618677 2.119593 6.009405 4.920461 2.675240 19 H 4.871041 1.788032 4.771266 2.456777 1.083276 11 12 13 14 15 11 C 0.000000 12 H 2.683100 0.000000 13 H 4.608382 2.494674 0.000000 14 H 1.085366 2.480824 4.783371 0.000000 15 O 1.951012 3.899364 5.433106 2.366083 0.000000 16 S 3.024457 4.944805 5.977727 3.723115 1.481252 17 O 4.079950 6.287246 7.353946 4.781804 2.623398 18 H 1.086083 3.716677 5.570270 1.819887 2.188370 19 H 3.931257 5.579323 5.932243 4.992852 3.694208 16 17 18 19 16 S 0.000000 17 O 1.432399 0.000000 18 H 2.994506 3.703599 0.000000 19 H 2.755412 3.025895 3.707069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507780 0.6981127 0.5957386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2739770339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610696143207E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.20D-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 0.000592129 0.001038791 0.000068302 2 6 -0.000863297 0.000708334 0.001039569 3 6 0.001426970 0.001081685 -0.002069268 4 6 0.000578993 -0.002607879 -0.002016159 5 6 -0.001680699 -0.000181994 0.000983150 6 6 0.000063328 -0.000963163 0.000378508 7 1 0.000385352 -0.000323668 0.000333633 8 1 -0.000035711 0.000000488 0.000015874 9 1 -0.000025121 0.000049175 0.000039085 10 6 -0.006854601 0.002700915 -0.007306910 11 6 -0.011145347 -0.003107643 -0.009045333 12 1 -0.000103058 -0.000032958 0.000045228 13 1 -0.000024743 0.000056141 0.000056012 14 1 -0.000734010 -0.000278308 -0.000869594 15 8 0.010454213 0.004925917 0.009602293 16 16 0.007482499 -0.004545173 0.007878076 17 8 0.000238411 0.001238780 0.000866288 18 1 0.000465975 0.000104279 0.000414162 19 1 -0.000221282 0.000136281 -0.000412914 ------------------------------------------------------------------- Cartesian Forces: Max 0.011145347 RMS 0.003553919 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 = 0.000005503 at pt 68 Maximum DWI gradient std dev = 0.016204079 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.80740 # 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 2.768796 -1.132740 -0.431297 2 6 0 1.608514 -1.549783 0.149097 3 6 0 0.637484 -0.598589 0.651737 4 6 0 0.932612 0.801339 0.518901 5 6 0 2.167275 1.196666 -0.120420 6 6 0 3.057666 0.268035 -0.571680 7 1 0 -1.180702 -0.484484 1.834257 8 1 0 3.503139 -1.848029 -0.802762 9 1 0 1.382602 -2.609215 0.259080 10 6 0 -0.628029 -1.025251 1.071029 11 6 0 -0.065400 1.745025 0.806932 12 1 0 2.366419 2.263386 -0.226166 13 1 0 3.993263 0.558522 -1.043714 14 1 0 0.045632 2.780705 0.499289 15 8 0 -1.360073 1.207165 -0.486438 16 16 0 -1.915165 -0.177250 -0.563869 17 8 0 -3.205383 -0.642165 -0.145131 18 1 0 -0.802895 1.593449 1.590702 19 1 0 -0.864655 -2.082232 1.102550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362731 0.000000 3 C 2.449647 1.449246 0.000000 4 C 2.831097 2.474141 1.436852 0.000000 5 C 2.425820 2.815641 2.481820 1.445478 0.000000 6 C 1.437124 2.433931 2.846940 2.447372 1.363373 7 H 4.599076 3.428462 2.171906 2.801714 4.225634 8 H 1.090360 2.141166 3.447992 3.920913 3.394156 9 H 2.139657 1.088821 2.179908 3.449910 3.904416 10 C 3.715771 2.475321 1.399775 2.465133 3.764332 11 C 4.224619 3.753731 2.451665 1.403401 2.479015 12 H 3.426027 3.905829 3.456997 2.179107 1.090290 13 H 2.175947 3.399232 3.933792 3.445042 2.143346 14 H 4.857639 4.617180 3.434116 2.169103 2.719299 15 O 4.746130 4.100875 2.923426 2.536101 3.546303 16 S 4.782262 3.848179 2.858538 3.199979 4.330198 17 O 6.001113 4.907539 3.924859 4.432566 5.678676 18 H 4.927227 4.215807 2.785925 2.188191 3.450694 19 H 4.056622 2.703542 2.158900 3.447578 4.630273 6 7 8 9 10 6 C 0.000000 7 H 4.931387 0.000000 8 H 2.174759 5.545403 0.000000 9 H 3.431409 3.683231 2.490701 0.000000 10 C 4.237384 1.086460 4.610271 2.685300 0.000000 11 C 3.719625 2.696295 5.313721 4.621284 2.839143 12 H 2.139773 4.937428 4.304455 4.994557 4.632987 13 H 1.087448 6.011697 2.467746 4.306668 5.323234 14 H 4.066058 3.734634 5.922404 5.558456 3.907174 15 O 4.517261 2.877408 5.751966 4.758448 2.818736 16 S 4.992733 2.526824 5.675086 4.179351 2.246935 17 O 6.343200 2.835872 6.847690 5.008221 2.875509 18 H 4.619150 2.125997 6.009524 4.920570 2.675487 19 H 4.869435 1.785519 4.771026 2.457502 1.083602 11 12 13 14 15 11 C 0.000000 12 H 2.692532 0.000000 13 H 4.615780 2.494307 0.000000 14 H 1.086096 2.485952 4.785682 0.000000 15 O 1.907427 3.882021 5.421209 2.328881 0.000000 16 S 2.999311 4.939910 5.973369 3.704662 1.493562 17 O 4.057659 6.284407 7.353204 4.764494 2.634707 18 H 1.086817 3.714078 5.569054 1.822294 2.184988 19 H 3.920982 5.575815 5.931223 4.984044 3.686523 16 17 18 19 16 S 0.000000 17 O 1.433928 0.000000 18 H 3.002448 3.712550 0.000000 19 H 2.740343 3.018196 3.708468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623209 0.7001823 0.5967522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5383785737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000017 -0.000012 -0.000018 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) = -0.852313013706E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996765 0.001633058 0.000041959 2 6 -0.001323085 0.001101711 0.001652078 3 6 0.002309769 0.001478377 -0.003213778 4 6 0.001052478 -0.003866417 -0.003121509 5 6 -0.002480282 -0.000269774 0.001657488 6 6 0.000152143 -0.001613740 0.000548858 7 1 0.000615434 -0.000493519 0.000601905 8 1 -0.000063351 -0.000006390 0.000008508 9 1 -0.000040308 0.000075391 0.000046443 10 6 -0.010457046 0.004219571 -0.010953086 11 6 -0.017366302 -0.004872170 -0.014075843 12 1 -0.000150449 -0.000053028 0.000064110 13 1 -0.000044162 0.000086362 0.000062819 14 1 -0.001039174 -0.000401810 -0.001224815 15 8 0.016344448 0.008548099 0.014795107 16 16 0.010981597 -0.007581322 0.011607658 17 8 0.000109634 0.001617847 0.001376429 18 1 0.000708416 0.000194228 0.000707622 19 1 -0.000306527 0.000203526 -0.000581955 ------------------------------------------------------------------- Cartesian Forces: Max 0.017366302 RMS 0.005488782 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 = 0.000003981 at pt 69 Maximum DWI gradient std dev = 0.008373277 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 1.07658 # 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 2.769891 -1.130958 -0.431263 2 6 0 1.607117 -1.548602 0.150890 3 6 0 0.640036 -0.597015 0.648237 4 6 0 0.933803 0.797155 0.515505 5 6 0 2.164660 1.196376 -0.118574 6 6 0 3.057846 0.266243 -0.571092 7 1 0 -1.173218 -0.490297 1.843346 8 1 0 3.502323 -1.848206 -0.802751 9 1 0 1.382105 -2.608253 0.259596 10 6 0 -0.639256 -1.020722 1.059254 11 6 0 -0.084177 1.739754 0.791507 12 1 0 2.364573 2.262725 -0.225389 13 1 0 3.992613 0.559631 -1.043001 14 1 0 0.032746 2.775714 0.484017 15 8 0 -1.346724 1.214448 -0.474418 16 16 0 -1.910786 -0.180429 -0.559245 17 8 0 -3.205391 -0.640945 -0.143994 18 1 0 -0.795309 1.595812 1.601794 19 1 0 -0.868424 -2.079643 1.095357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365786 0.000000 3 C 2.446772 1.445032 0.000000 4 C 2.825812 2.467564 1.430953 0.000000 5 C 2.424987 2.813959 2.475626 1.440986 0.000000 6 C 1.433402 2.433009 2.842144 2.444202 1.366639 7 H 4.596999 3.422672 2.174297 2.803611 4.223201 8 H 1.090369 2.142661 3.444347 3.915741 3.395131 9 H 2.141409 1.088718 2.178712 3.444309 3.902640 10 C 3.722375 2.479914 1.408919 2.464722 3.763608 11 C 4.228695 3.752885 2.450612 1.414550 2.486116 12 H 3.423996 3.904040 3.451862 2.178054 1.090172 13 H 2.174250 3.400090 3.929107 3.441174 2.145093 14 H 4.857138 4.614036 3.430899 2.174302 2.720750 15 O 4.738070 4.092754 2.913583 2.520890 3.529415 16 S 4.777931 3.840811 2.852762 3.194127 4.324239 17 O 6.002219 4.906224 3.926433 4.431253 5.675724 18 H 4.927398 4.214749 2.788902 2.192648 3.446829 19 H 4.058066 2.702281 2.161841 3.443866 4.626610 6 7 8 9 10 6 C 0.000000 7 H 4.929886 0.000000 8 H 2.173043 5.541338 0.000000 9 H 3.429413 3.677456 2.490296 0.000000 10 C 4.240622 1.086862 4.615676 2.691766 0.000000 11 C 3.728300 2.695460 5.317715 4.619315 2.828433 12 H 2.141513 4.937080 4.304366 4.992682 4.631880 13 H 1.087457 6.009922 2.468964 4.306622 5.326462 14 H 4.069636 3.737506 5.922362 5.555019 3.898130 15 O 4.506515 2.882410 5.744641 4.753770 2.801544 16 S 4.988684 2.532285 5.669437 4.172285 2.223156 17 O 6.342992 2.846391 6.847253 5.007825 2.859561 18 H 4.619090 2.133779 6.009387 4.921056 2.676743 19 H 4.867836 1.782809 4.770723 2.458212 1.084036 11 12 13 14 15 11 C 0.000000 12 H 2.702582 0.000000 13 H 4.623671 2.493899 0.000000 14 H 1.086938 2.490749 4.787835 0.000000 15 O 1.863475 3.864534 5.409306 2.293270 0.000000 16 S 2.974581 4.935499 5.969240 3.688427 1.506998 17 O 4.035452 6.281912 7.352610 4.749052 2.646943 18 H 1.087655 3.710555 5.567119 1.824080 2.181778 19 H 3.910903 5.572503 5.930263 4.975976 3.680217 16 17 18 19 16 S 0.000000 17 O 1.435448 0.000000 18 H 3.011546 3.722816 0.000000 19 H 2.726030 3.011189 3.710902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731771 0.7021400 0.5976684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7854387751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 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) = -0.120258721797E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483847 0.002271058 0.000004503 2 6 -0.001828427 0.001481567 0.002334100 3 6 0.003212878 0.001652374 -0.004484373 4 6 0.001579225 -0.004980718 -0.004378533 5 6 -0.003293748 -0.000305870 0.002438687 6 6 0.000269657 -0.002359863 0.000737163 7 1 0.000867610 -0.000682532 0.000868405 8 1 -0.000094857 -0.000016679 -0.000003715 9 1 -0.000051802 0.000097499 0.000047579 10 6 -0.014190256 0.005778227 -0.014607001 11 6 -0.024054731 -0.006773438 -0.019460466 12 1 -0.000196176 -0.000071561 0.000079348 13 1 -0.000068745 0.000119367 0.000061558 14 1 -0.001310598 -0.000513716 -0.001526576 15 8 0.022639842 0.012888259 0.020324387 16 16 0.014526747 -0.011161615 0.015403649 17 8 -0.000083730 0.001984328 0.001939077 18 1 0.000991343 0.000324796 0.000980625 19 1 -0.000398079 0.000268519 -0.000758414 ------------------------------------------------------------------- Cartesian Forces: Max 0.024054731 RMS 0.007555599 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 = 0.000001688 at pt 25 Maximum DWI gradient std dev = 0.005515368 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.34578 # 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 2.771087 -1.129158 -0.431265 2 6 0 1.605682 -1.547460 0.152742 3 6 0 0.642594 -0.595786 0.644660 4 6 0 0.935085 0.793274 0.512005 5 6 0 2.162100 1.196162 -0.116603 6 6 0 3.058075 0.264342 -0.570509 7 1 0 -1.165422 -0.496337 1.852175 8 1 0 3.501445 -1.848431 -0.802852 9 1 0 1.381670 -2.607385 0.259977 10 6 0 -0.650353 -1.016239 1.047859 11 6 0 -0.103117 1.734435 0.776049 12 1 0 2.362821 2.262101 -0.224690 13 1 0 3.991907 0.560747 -1.042491 14 1 0 0.020912 2.771090 0.470230 15 8 0 -1.333319 1.222338 -0.462405 16 16 0 -1.906544 -0.183816 -0.554751 17 8 0 -3.205493 -0.639816 -0.142834 18 1 0 -0.787007 1.598860 1.612139 19 1 0 -0.872107 -2.077162 1.088370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369018 0.000000 3 C 2.443887 1.440557 0.000000 4 C 2.820710 2.461261 1.425706 0.000000 5 C 2.424251 2.812403 2.469717 1.436326 0.000000 6 C 1.429543 2.432111 2.837430 2.441043 1.370070 7 H 4.594634 3.416423 2.176443 2.805581 4.220550 8 H 1.090345 2.144216 3.440558 3.910711 3.396223 9 H 2.143234 1.088633 2.177325 3.439104 3.901007 10 C 3.729184 2.484577 1.418119 2.464771 3.763055 11 C 4.233063 3.752245 2.450159 1.425962 2.493546 12 H 3.421987 3.902367 3.447096 2.176833 1.090045 13 H 2.172505 3.401057 3.924532 3.437250 2.146908 14 H 4.856757 4.611092 3.428231 2.179269 2.722032 15 O 4.730397 4.085085 2.904376 2.505840 3.512581 16 S 4.773798 3.833510 2.847175 3.188657 4.318585 17 O 6.003512 4.904956 3.928086 4.430232 5.672968 18 H 4.927233 4.213565 2.792176 2.196558 3.442085 19 H 4.059663 2.701004 2.164641 3.440573 4.623096 6 7 8 9 10 6 C 0.000000 7 H 4.928079 0.000000 8 H 2.171260 5.536874 0.000000 9 H 3.427369 3.671416 2.489792 0.000000 10 C 4.243989 1.087437 4.621158 2.698447 0.000000 11 C 3.737316 2.694974 5.321910 4.617610 2.817722 12 H 2.143365 4.936684 4.304324 4.990937 4.630995 13 H 1.087504 6.007875 2.470247 4.306602 5.329824 14 H 4.073240 3.740754 5.922400 5.551924 3.889488 15 O 4.495975 2.887787 5.737637 4.749714 2.785421 16 S 4.984831 2.537759 5.663819 4.165311 2.199841 17 O 6.342925 2.857015 6.846853 5.007559 2.843974 18 H 4.618393 2.142584 6.008895 4.921789 2.678775 19 H 4.866297 1.780011 4.770429 2.459041 1.084607 11 12 13 14 15 11 C 0.000000 12 H 2.713072 0.000000 13 H 4.631830 2.493456 0.000000 14 H 1.087917 2.495300 4.789858 0.000000 15 O 1.819179 3.846956 5.397429 2.258845 0.000000 16 S 2.950096 4.931422 5.965232 3.673846 1.521310 17 O 4.013248 6.279646 7.352095 4.734957 2.659846 18 H 1.088638 3.706110 5.564419 1.825052 2.178063 19 H 3.900918 5.569388 5.929398 4.968413 3.674823 16 17 18 19 16 S 0.000000 17 O 1.436969 0.000000 18 H 3.021044 3.733722 0.000000 19 H 2.711948 3.004416 3.714124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835099 0.7040296 0.5985114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0230953776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 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) = -0.166008165833E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001954824 0.002807129 -0.000002599 2 6 -0.002264454 0.001760622 0.002962936 3 6 0.003787892 0.001469759 -0.005698819 4 6 0.001884345 -0.005609163 -0.005635293 5 6 -0.003969185 -0.000281879 0.003187318 6 6 0.000382339 -0.003021299 0.000947955 7 1 0.001083594 -0.000852449 0.001050443 8 1 -0.000124086 -0.000029046 -0.000016095 9 1 -0.000054251 0.000109843 0.000045119 10 6 -0.017412960 0.007159782 -0.017826348 11 6 -0.030132376 -0.008646987 -0.024485137 12 1 -0.000233768 -0.000083804 0.000091523 13 1 -0.000095130 0.000151741 0.000056262 14 1 -0.001520201 -0.000602059 -0.001743390 15 8 0.028364057 0.017216702 0.025465488 16 16 0.017851731 -0.014723238 0.018923629 17 8 -0.000256248 0.002378654 0.002479693 18 1 0.001256819 0.000468152 0.001144245 19 1 -0.000502942 0.000327539 -0.000946931 ------------------------------------------------------------------- Cartesian Forces: Max 0.030132376 RMS 0.009462033 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 = 0.000004942 at pt 27 Maximum DWI gradient std dev = 0.004459142 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61500 # 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 2.772341 -1.127395 -0.431257 2 6 0 1.604260 -1.546386 0.154620 3 6 0 0.644927 -0.594974 0.641013 4 6 0 0.936239 0.789845 0.508381 5 6 0 2.159626 1.196018 -0.114555 6 6 0 3.058326 0.262421 -0.569894 7 1 0 -1.157632 -0.502443 1.860308 8 1 0 3.500532 -1.848698 -0.803007 9 1 0 1.381330 -2.606627 0.260277 10 6 0 -0.661239 -1.011788 1.036689 11 6 0 -0.122086 1.728964 0.760486 12 1 0 2.361141 2.261529 -0.224029 13 1 0 3.991150 0.561891 -1.042108 14 1 0 0.009862 2.766710 0.457593 15 8 0 -1.319908 1.230691 -0.450335 16 16 0 -1.902322 -0.187375 -0.550285 17 8 0 -3.205632 -0.638689 -0.141646 18 1 0 -0.778313 1.602408 1.621306 19 1 0 -0.875957 -2.074724 1.081199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372304 0.000000 3 C 2.441132 1.435996 0.000000 4 C 2.816025 2.455478 1.421330 0.000000 5 C 2.423627 2.810990 2.464315 1.431678 0.000000 6 C 1.425691 2.431257 2.833005 2.438054 1.373535 7 H 4.592006 3.409873 2.178178 2.807491 4.217707 8 H 1.090293 2.145761 3.436786 3.906053 3.397395 9 H 2.145055 1.088564 2.175775 3.434484 3.899532 10 C 3.736001 2.489242 1.427011 2.465142 3.762585 11 C 4.237540 3.751701 2.450157 1.437203 2.501187 12 H 3.420063 3.900828 3.442862 2.175460 1.089911 13 H 2.170788 3.402092 3.920261 3.433433 2.148709 14 H 4.856480 4.608329 3.426058 2.183747 2.723217 15 O 4.723075 4.077853 2.895630 2.490719 3.495870 16 S 4.769725 3.826215 2.841444 3.183263 4.313126 17 O 6.004904 4.903749 3.929538 4.429259 5.670350 18 H 4.926660 4.212211 2.795545 2.199670 3.436546 19 H 4.061408 2.699846 2.167143 3.437721 4.619778 6 7 8 9 10 6 C 0.000000 7 H 4.925972 0.000000 8 H 2.169496 5.532101 0.000000 9 H 3.425338 3.665244 2.489186 0.000000 10 C 4.247338 1.088204 4.626579 2.705256 0.000000 11 C 3.746422 2.694650 5.326119 4.616039 2.806901 12 H 2.145255 4.936169 4.304346 4.989341 4.630204 13 H 1.087579 6.005562 2.471602 4.306608 5.333159 14 H 4.076803 3.744064 5.922490 5.549109 3.881080 15 O 4.485619 2.892950 5.730939 4.746226 2.770162 16 S 4.981037 2.542596 5.658153 4.158384 2.176794 17 O 6.342914 2.867175 6.846470 5.007449 2.828712 18 H 4.617003 2.152069 6.007990 4.922645 2.681325 19 H 4.864868 1.777194 4.770218 2.460118 1.085319 11 12 13 14 15 11 C 0.000000 12 H 2.723841 0.000000 13 H 4.640056 2.492980 0.000000 14 H 1.089069 2.499666 4.791762 0.000000 15 O 1.774582 3.829355 5.385613 2.225304 0.000000 16 S 2.925699 4.927544 5.961233 3.660449 1.536264 17 O 3.990974 6.277500 7.351591 4.721782 2.673167 18 H 1.089798 3.700793 5.560955 1.825116 2.173291 19 H 3.890915 5.566463 5.928651 4.961154 3.669940 16 17 18 19 16 S 0.000000 17 O 1.438501 0.000000 18 H 3.030268 3.744648 0.000000 19 H 2.697638 2.997488 3.717869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934963 0.7058926 0.5993054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2588171192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220815033171E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002318495 0.003132141 0.000055589 2 6 -0.002537516 0.001880505 0.003434273 3 6 0.003811808 0.000958918 -0.006717358 4 6 0.001768582 -0.005622841 -0.006752425 5 6 -0.004400584 -0.000210476 0.003781560 6 6 0.000460231 -0.003448876 0.001182886 7 1 0.001218446 -0.000973757 0.001101567 8 1 -0.000145672 -0.000041390 -0.000023837 9 1 -0.000045118 0.000109877 0.000043266 10 6 -0.019680513 0.008210637 -0.020331390 11 6 -0.034690216 -0.010306905 -0.028517025 12 1 -0.000258967 -0.000087474 0.000103045 13 1 -0.000119376 0.000180234 0.000052203 14 1 -0.001648407 -0.000659537 -0.001860792 15 8 0.032675389 0.020846175 0.029567586 16 16 0.020771732 -0.017772321 0.021933453 17 8 -0.000328896 0.002834188 0.002936927 18 1 0.001451372 0.000593611 0.001152581 19 1 -0.000620790 0.000377293 -0.001142108 ------------------------------------------------------------------- Cartesian Forces: Max 0.034690216 RMS 0.010965461 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 = 0.000006883 at pt 28 Maximum DWI gradient std dev = 0.003719532 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.88421 # 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 2.773617 -1.125709 -0.431201 2 6 0 1.602890 -1.545405 0.156497 3 6 0 0.646874 -0.594584 0.637279 4 6 0 0.937092 0.786923 0.504605 5 6 0 2.157252 1.195936 -0.112463 6 6 0 3.058578 0.260552 -0.569214 7 1 0 -1.150090 -0.508507 1.867446 8 1 0 3.499609 -1.849003 -0.803168 9 1 0 1.381114 -2.605990 0.260546 10 6 0 -0.671889 -1.007352 1.025587 11 6 0 -0.140961 1.723285 0.744789 12 1 0 2.359517 2.261018 -0.223360 13 1 0 3.990345 0.563077 -1.041779 14 1 0 -0.000558 2.762510 0.445872 15 8 0 -1.306563 1.239387 -0.438187 16 16 0 -1.898016 -0.191088 -0.545755 17 8 0 -3.205756 -0.637485 -0.140425 18 1 0 -0.769508 1.606288 1.629012 19 1 0 -0.880166 -2.072276 1.073561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375550 0.000000 3 C 2.438602 1.431495 0.000000 4 C 2.811889 2.450351 1.417883 0.000000 5 C 2.423125 2.809734 2.459535 1.427184 0.000000 6 C 1.421960 2.430467 2.828993 2.435336 1.376936 7 H 4.589139 3.403146 2.179404 2.809235 4.214698 8 H 1.090219 2.147247 3.433154 3.901906 3.398624 9 H 2.146814 1.088508 2.174118 3.430536 3.898225 10 C 3.742694 2.493880 1.435373 2.465698 3.762137 11 C 4.241991 3.751192 2.450461 1.447984 2.508936 12 H 3.418274 3.899441 3.439231 2.173979 1.089776 13 H 2.169154 3.403161 3.916404 3.429835 2.150435 14 H 4.856290 4.605749 3.424308 2.187597 2.724342 15 O 4.716100 4.071073 2.887212 2.475392 3.479367 16 S 4.765585 3.818858 2.835285 3.177672 4.307757 17 O 6.006315 4.902607 3.930575 4.428113 5.667809 18 H 4.925650 4.210670 2.798841 2.201847 3.430313 19 H 4.063303 2.698919 2.169278 3.435281 4.616684 6 7 8 9 10 6 C 0.000000 7 H 4.923582 0.000000 8 H 2.167825 5.527097 0.000000 9 H 3.423368 3.659038 2.488480 0.000000 10 C 4.250572 1.089151 4.631859 2.712149 0.000000 11 C 3.755428 2.694364 5.330212 4.614523 2.795910 12 H 2.147130 4.935492 4.304446 4.987906 4.629421 13 H 1.087671 6.002996 2.473031 4.306637 5.336355 14 H 4.080259 3.747246 5.922611 5.546544 3.872805 15 O 4.475460 2.897510 5.724565 4.743286 2.755592 16 S 4.977184 2.546309 5.652371 4.151454 2.153785 17 O 6.342887 2.876447 6.846088 5.007511 2.813693 18 H 4.614916 2.161956 6.006654 4.923532 2.684170 19 H 4.863590 1.774397 4.770156 2.461551 1.086160 11 12 13 14 15 11 C 0.000000 12 H 2.734750 0.000000 13 H 4.648182 2.492472 0.000000 14 H 1.090437 2.503861 4.793530 0.000000 15 O 1.729803 3.811827 5.373915 2.192513 0.000000 16 S 2.901305 4.923754 5.957148 3.647933 1.551659 17 O 3.968603 6.275386 7.351031 4.709247 2.686679 18 H 1.091151 3.694692 5.556764 1.824268 2.167108 19 H 3.880825 5.563721 5.928038 4.954076 3.665285 16 17 18 19 16 S 0.000000 17 O 1.440051 0.000000 18 H 3.038701 3.755094 0.000000 19 H 2.682737 2.990110 3.721909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032901 0.7077631 0.6000707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4984619470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 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) = -0.281988787591E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002528004 0.003213743 0.000193341 2 6 -0.002616988 0.001829109 0.003699869 3 6 0.003275341 0.000270628 -0.007491564 4 6 0.001204768 -0.005130480 -0.007653140 5 6 -0.004566084 -0.000113071 0.004160318 6 6 0.000488649 -0.003583228 0.001438743 7 1 0.001255328 -0.001035489 0.001022713 8 1 -0.000156367 -0.000051539 -0.000023664 9 1 -0.000025078 0.000098295 0.000045829 10 6 -0.020867737 0.008861141 -0.022035465 11 6 -0.037221423 -0.011549378 -0.031126148 12 1 -0.000270496 -0.000083059 0.000116672 13 1 -0.000138366 0.000202554 0.000053725 14 1 -0.001684946 -0.000680863 -0.001879167 15 8 0.035061973 0.023343252 0.032187527 16 16 0.023188745 -0.020048299 0.024322777 17 8 -0.000257319 0.003362682 0.003281844 18 1 0.001545601 0.000679887 0.001015653 19 1 -0.000743604 0.000414115 -0.001329864 ------------------------------------------------------------------- Cartesian Forces: Max 0.037221423 RMS 0.011931979 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 = 0.000007630 at pt 19 Maximum DWI gradient std dev = 0.003119025 at pt 71 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.15343 # 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 2.774894 -1.124126 -0.431059 2 6 0 1.601594 -1.544537 0.158360 3 6 0 0.648333 -0.594579 0.633409 4 6 0 0.937524 0.784494 0.500632 5 6 0 2.154976 1.195908 -0.110345 6 6 0 3.058818 0.258783 -0.568438 7 1 0 -1.142968 -0.514481 1.873405 8 1 0 3.498700 -1.849336 -0.803291 9 1 0 1.381051 -2.605482 0.260837 10 6 0 -0.682336 -1.002914 1.014392 11 6 0 -0.159610 1.717407 0.728984 12 1 0 2.357941 2.260575 -0.222631 13 1 0 3.989497 0.564315 -1.041439 14 1 0 -0.010399 2.758483 0.434917 15 8 0 -1.293389 1.248337 -0.425983 16 16 0 -1.893526 -0.194961 -0.541067 17 8 0 -3.205818 -0.636131 -0.139158 18 1 0 -0.760815 1.610371 1.635115 19 1 0 -0.884878 -2.069783 1.065249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378693 0.000000 3 C 2.436345 1.427164 0.000000 4 C 2.808346 2.445920 1.415310 0.000000 5 C 2.422748 2.808642 2.455399 1.422935 0.000000 6 C 1.418422 2.429753 2.825438 2.432936 1.380211 7 H 4.586051 3.396323 2.180083 2.810745 4.211547 8 H 1.090129 2.148648 3.429739 3.898320 3.399893 9 H 2.148473 1.088460 2.172422 3.427267 3.897088 10 C 3.749195 2.498496 1.443110 2.466318 3.761674 11 C 4.246330 3.750696 2.450955 1.458140 2.516693 12 H 3.416649 3.898216 3.436200 2.172443 1.089642 13 H 2.167638 3.404241 3.912995 3.426515 2.152048 14 H 4.856173 4.603366 3.422915 2.190777 2.725399 15 O 4.709515 4.064791 2.879051 2.459825 3.463177 16 S 4.761260 3.811353 2.828451 3.171642 4.302372 17 O 6.007684 4.901523 3.931039 4.426600 5.665272 18 H 4.924204 4.208946 2.801949 2.203061 3.423485 19 H 4.065358 2.698309 2.171047 3.433196 4.613834 6 7 8 9 10 6 C 0.000000 7 H 4.920929 0.000000 8 H 2.166290 5.521921 0.000000 9 H 3.421493 3.652853 2.487682 0.000000 10 C 4.253642 1.090253 4.636967 2.719124 0.000000 11 C 3.764196 2.694070 5.334111 4.613043 2.784752 12 H 2.148950 4.934639 4.304633 4.986639 4.628593 13 H 1.087769 6.000192 2.474531 4.306684 5.339351 14 H 4.083542 3.750233 5.922746 5.544236 3.864634 15 O 4.465559 2.901265 5.718571 4.740915 2.741569 16 S 4.973163 2.548550 5.646399 4.144456 2.130545 17 O 6.342777 2.884538 6.845692 5.007764 2.798780 18 H 4.612162 2.172054 6.004903 4.924393 2.687139 19 H 4.862498 1.771635 4.770303 2.463429 1.087115 11 12 13 14 15 11 C 0.000000 12 H 2.745663 0.000000 13 H 4.656082 2.491931 0.000000 14 H 1.092052 2.507851 4.795119 0.000000 15 O 1.685062 3.794494 5.362420 2.160498 0.000000 16 S 2.876916 4.919962 5.952884 3.636143 1.567328 17 O 3.946163 6.273220 7.350356 4.697198 2.700162 18 H 1.092693 3.687902 5.551904 1.822570 2.159359 19 H 3.870645 5.561161 5.927574 4.947138 3.660680 16 17 18 19 16 S 0.000000 17 O 1.441622 0.000000 18 H 3.045986 3.764686 0.000000 19 H 2.666942 2.982066 3.726080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130164 0.7096692 0.6008232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7462274727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346386528657E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002578249 0.003079042 0.000407474 2 6 -0.002525629 0.001629522 0.003760326 3 6 0.002311248 -0.000425526 -0.008042382 4 6 0.000301409 -0.004351029 -0.008316896 5 6 -0.004504287 -0.000010241 0.004316643 6 6 0.000466602 -0.003441591 0.001708748 7 1 0.001200756 -0.001042005 0.000844029 8 1 -0.000155028 -0.000057688 -0.000013814 9 1 0.000003014 0.000077805 0.000055339 10 6 -0.021069682 0.009100920 -0.022969458 11 6 -0.037549206 -0.012171255 -0.032055420 12 1 -0.000269236 -0.000072637 0.000134576 13 1 -0.000150169 0.000217428 0.000063515 14 1 -0.001627390 -0.000661702 -0.001806930 15 8 0.035291944 0.024520777 0.033064738 16 16 0.025054428 -0.021501366 0.026047811 17 8 -0.000033893 0.003956522 0.003515290 18 1 0.001535759 0.000718391 0.000779947 19 1 -0.000858890 0.000434633 -0.001493536 ------------------------------------------------------------------- Cartesian Forces: Max 0.037549206 RMS 0.012315155 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 = 0.000007770 at pt 29 Maximum DWI gradient std dev = 0.002779273 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.42264 # 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 2.776158 -1.122655 -0.430794 2 6 0 1.600378 -1.543796 0.160206 3 6 0 0.649231 -0.594906 0.629314 4 6 0 0.937447 0.782497 0.496390 5 6 0 2.152780 1.195928 -0.108204 6 6 0 3.059035 0.257144 -0.567525 7 1 0 -1.136382 -0.520369 1.878076 8 1 0 3.497832 -1.849687 -0.803322 9 1 0 1.381166 -2.605113 0.261209 10 6 0 -0.692667 -0.998451 1.002912 11 6 0 -0.177880 1.711398 0.713160 12 1 0 2.356401 2.260203 -0.221778 13 1 0 3.988607 0.565619 -1.041015 14 1 0 -0.019635 2.754667 0.424642 15 8 0 -1.280536 1.257475 -0.413793 16 16 0 -1.888742 -0.199032 -0.536122 17 8 0 -3.205771 -0.634547 -0.137823 18 1 0 -0.752391 1.614560 1.639597 19 1 0 -0.890218 -2.067223 1.056069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381702 0.000000 3 C 2.434372 1.423072 0.000000 4 C 2.805376 2.442158 1.413498 0.000000 5 C 2.422497 2.807717 2.451872 1.418975 0.000000 6 C 1.415119 2.429127 2.822334 2.430853 1.383326 7 H 4.582750 3.389444 2.180224 2.811989 4.208273 8 H 1.090029 2.149950 3.426579 3.895280 3.401194 9 H 2.150013 1.088417 2.170751 3.424631 3.896122 10 C 3.755488 2.503120 1.450212 2.466904 3.761176 11 C 4.250510 3.750233 2.451568 1.467584 2.524346 12 H 3.415203 3.897164 3.433720 2.170900 1.089515 13 H 2.166257 3.405319 3.910019 3.423481 2.153529 14 H 4.856115 4.601211 3.421829 2.193310 2.726348 15 O 4.703412 4.059096 2.871131 2.444073 3.447438 16 S 4.756624 3.803580 2.820686 3.164937 4.296850 17 O 6.008957 4.900471 3.930791 4.424534 5.662648 18 H 4.922350 4.207058 2.804810 2.203363 3.416150 19 H 4.067590 2.698076 2.172497 3.431400 4.611238 6 7 8 9 10 6 C 0.000000 7 H 4.918030 0.000000 8 H 2.164920 5.516603 0.000000 9 H 3.419732 3.646705 2.486799 0.000000 10 C 4.256532 1.091493 4.641913 2.726219 0.000000 11 C 3.772616 2.693797 5.337780 4.611633 2.773490 12 H 2.150693 4.933609 4.304910 4.985545 4.627689 13 H 1.087866 5.997163 2.476098 4.306748 5.342123 14 H 4.086591 3.753059 5.922882 5.542219 3.856587 15 O 4.456027 2.904165 5.713054 4.739185 2.727975 16 S 4.968861 2.549050 5.640145 4.137301 2.106725 17 O 6.342520 2.891238 6.845271 5.008228 2.783773 18 H 4.608789 2.182257 6.002770 4.925207 2.690124 19 H 4.861619 1.768911 4.770706 2.465829 1.088175 11 12 13 14 15 11 C 0.000000 12 H 2.756425 0.000000 13 H 4.663641 2.491356 0.000000 14 H 1.093935 2.511553 4.796465 0.000000 15 O 1.640707 3.777519 5.351256 2.129420 0.000000 16 S 2.852630 4.916085 5.948347 3.625046 1.583127 17 O 3.923742 6.270916 7.349505 4.685573 2.713381 18 H 1.094407 3.680511 5.546442 1.820135 2.150084 19 H 3.860439 5.558781 5.927272 4.940368 3.656017 16 17 18 19 16 S 0.000000 17 O 1.443219 0.000000 18 H 3.051912 3.773166 0.000000 19 H 2.649955 2.973167 3.730285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227775 0.7116374 0.6015764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0049838583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410775237776E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002486056 0.002780725 0.000686904 2 6 -0.002310286 0.001320781 0.003639724 3 6 0.001092891 -0.001005369 -0.008418191 4 6 -0.000776035 -0.003495997 -0.008748891 5 6 -0.004273031 0.000081219 0.004270154 6 6 0.000400243 -0.003078967 0.001984503 7 1 0.001073232 -0.001005405 0.000604086 8 1 -0.000141714 -0.000058596 0.000006730 9 1 0.000035360 0.000051712 0.000073104 10 6 -0.020456309 0.008945874 -0.023197176 11 6 -0.035670337 -0.011991499 -0.031151375 12 1 -0.000256906 -0.000058576 0.000158193 13 1 -0.000153728 0.000224236 0.000083004 14 1 -0.001479137 -0.000599615 -0.001655058 15 8 0.033292060 0.024343129 0.032050668 16 16 0.026330933 -0.022197075 0.027071387 17 8 0.000324431 0.004597715 0.003656081 18 1 0.001435477 0.000710113 0.000504133 19 1 -0.000953200 0.000435597 -0.001617980 ------------------------------------------------------------------- Cartesian Forces: Max 0.035670337 RMS 0.012115423 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= -0.0011052192 Current lowest Hessian eigenvalue = 0.0002120947 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007732 at pt 29 Maximum DWI gradient std dev = 0.002568605 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.69184 # 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 2.777406 -1.121298 -0.430355 2 6 0 1.599235 -1.543198 0.162040 3 6 0 0.649499 -0.595517 0.624852 4 6 0 0.936788 0.780844 0.491767 5 6 0 2.150628 1.195990 -0.106026 6 6 0 3.059218 0.255658 -0.566422 7 1 0 -1.130412 -0.526243 1.881379 8 1 0 3.497036 -1.850041 -0.803189 9 1 0 1.381488 -2.604897 0.261739 10 6 0 -0.703025 -0.993937 0.990897 11 6 0 -0.195557 1.705403 0.697483 12 1 0 2.354886 2.259902 -0.220713 13 1 0 3.987680 0.567008 -1.040417 14 1 0 -0.028165 2.751150 0.415014 15 8 0 -1.268235 1.266756 -0.401747 16 16 0 -1.883523 -0.203381 -0.530796 17 8 0 -3.205560 -0.632624 -0.136377 18 1 0 -0.744327 1.618800 1.642540 19 1 0 -0.896321 -2.064589 1.045793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384564 0.000000 3 C 2.432672 1.419258 0.000000 4 C 2.802915 2.439001 1.412309 0.000000 5 C 2.422368 2.806964 2.448891 1.415314 0.000000 6 C 1.412069 2.428598 2.819641 2.429053 1.386263 7 H 4.579219 3.382499 2.179849 2.812972 4.204889 8 H 1.089925 2.151155 3.423681 3.892729 3.402522 9 H 2.151428 1.088374 2.169163 3.422559 3.895327 10 C 3.761592 2.507806 1.456725 2.467380 3.760632 11 C 4.254500 3.749851 2.452270 1.476256 2.531741 12 H 3.413940 3.896290 3.431725 2.169388 1.089395 13 H 2.165021 3.406396 3.907433 3.420710 2.154869 14 H 4.856102 4.599331 3.421028 2.195251 2.727113 15 O 4.697960 4.054144 2.863507 2.428292 3.432359 16 S 4.751518 3.795357 2.811671 3.157291 4.291043 17 O 6.010084 4.899413 3.929673 4.421708 5.659815 18 H 4.920125 4.205043 2.807425 2.202860 3.408375 19 H 4.070022 2.698271 2.173689 3.429828 4.608901 6 7 8 9 10 6 C 0.000000 7 H 4.914885 0.000000 8 H 2.163726 5.511136 0.000000 9 H 3.418099 3.640560 2.485844 0.000000 10 C 4.259249 1.092866 4.646737 2.733506 0.000000 11 C 3.780579 2.693660 5.341202 4.610383 2.762254 12 H 2.152346 4.932413 4.305277 4.984629 4.626692 13 H 1.087957 5.993909 2.477728 4.306834 5.344669 14 H 4.089331 3.755859 5.923007 5.540564 3.848733 15 O 4.447054 2.906287 5.708185 4.738242 2.714710 16 S 4.964139 2.547548 5.633480 4.129853 2.081851 17 O 6.342037 2.896359 6.844818 5.008928 2.768389 18 H 4.604848 2.192559 6.000300 4.925983 2.693090 19 H 4.860974 1.766214 4.771409 2.468823 1.089345 11 12 13 14 15 11 C 0.000000 12 H 2.766824 0.000000 13 H 4.670729 2.490746 0.000000 14 H 1.096082 2.514837 4.797474 0.000000 15 O 1.597297 3.761133 5.340616 2.099594 0.000000 16 S 2.828667 4.912029 5.943419 3.614715 1.598917 17 O 3.901514 6.268363 7.348408 4.674377 2.726040 18 H 1.096257 3.672580 5.540434 1.817120 2.139515 19 H 3.850354 5.556582 5.927144 4.933854 3.651240 16 17 18 19 16 S 0.000000 17 O 1.444852 0.000000 18 H 3.056386 3.780360 0.000000 19 H 2.631405 2.963213 3.734509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326603 0.7136975 0.6023422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2765126652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472010786652E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002274880 0.002373505 0.001019243 2 6 -0.002021663 0.000944103 0.003365647 3 6 -0.000223180 -0.001404393 -0.008665607 4 6 -0.001859368 -0.002715434 -0.008953974 5 6 -0.003922225 0.000148049 0.004044996 6 6 0.000298855 -0.002559282 0.002256157 7 1 0.000894617 -0.000939821 0.000338887 8 1 -0.000116890 -0.000053506 0.000039086 9 1 0.000067991 0.000023187 0.000099469 10 6 -0.019178369 0.008412648 -0.022760390 11 6 -0.031670354 -0.010875954 -0.028338901 12 1 -0.000235155 -0.000042910 0.000188331 13 1 -0.000148185 0.000222531 0.000112977 14 1 -0.001248280 -0.000494646 -0.001435012 15 8 0.029083396 0.022856333 0.029081151 16 16 0.026963145 -0.022233683 0.027323199 17 8 0.000786935 0.005263888 0.003731341 18 1 0.001267106 0.000661597 0.000243636 19 1 -0.001013254 0.000413787 -0.001690235 ------------------------------------------------------------------- Cartesian Forces: Max 0.031670354 RMS 0.011360853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007637 at pt 29 Maximum DWI gradient std dev = 0.002593563 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 2.96102 # 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 2.778638 -1.120051 -0.429662 2 6 0 1.598147 -1.542763 0.163876 3 6 0 0.649030 -0.596374 0.619790 4 6 0 0.935454 0.779432 0.486590 5 6 0 2.148476 1.196088 -0.103791 6 6 0 3.059355 0.254342 -0.565044 7 1 0 -1.125130 -0.532248 1.883210 8 1 0 3.496362 -1.850375 -0.802770 9 1 0 1.382059 -2.604853 0.262538 10 6 0 -0.713605 -0.989343 0.978009 11 6 0 -0.212291 1.699673 0.682255 12 1 0 2.353383 2.259675 -0.219299 13 1 0 3.986726 0.568507 -1.039508 14 1 0 -0.035793 2.748084 0.406062 15 8 0 -1.256864 1.276144 -0.390079 16 16 0 -1.877671 -0.208151 -0.524925 17 8 0 -3.205109 -0.630200 -0.134749 18 1 0 -0.736652 1.623071 1.644115 19 1 0 -0.903349 -2.061895 1.034101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387275 0.000000 3 C 2.431217 1.415745 0.000000 4 C 2.800871 2.436370 1.411604 0.000000 5 C 2.422353 2.806388 2.446391 1.411939 0.000000 6 C 1.409286 2.428176 2.817306 2.427469 1.389007 7 H 4.575401 3.375424 2.178987 2.813727 4.201406 8 H 1.089821 2.152266 3.421037 3.890576 3.403867 9 H 2.152722 1.088330 2.167705 3.420971 3.894707 10 C 3.767544 2.512625 1.462710 2.467682 3.760041 11 C 4.258269 3.749639 2.453082 1.484064 2.538639 12 H 3.412864 3.895605 3.430147 2.167929 1.089287 13 H 2.163935 3.407478 3.905181 3.418147 2.156059 14 H 4.856122 4.597802 3.420535 2.196678 2.727576 15 O 4.693463 4.050209 2.856325 2.412785 3.418291 16 S 4.745719 3.786416 2.800947 3.148357 4.284752 17 O 6.011003 4.898287 3.927449 4.417849 5.656603 18 H 4.917574 4.202963 2.809857 2.201711 3.400214 19 H 4.072677 2.698939 2.174692 3.428426 4.606831 6 7 8 9 10 6 C 0.000000 7 H 4.911475 0.000000 8 H 2.162712 5.505464 0.000000 9 H 3.416608 3.634318 2.484832 0.000000 10 C 4.261806 1.094384 4.651491 2.741091 0.000000 11 C 3.787928 2.693889 5.344366 4.609453 2.751289 12 H 2.153902 4.931068 4.305735 4.983901 4.625590 13 H 1.088041 5.990410 2.479414 4.306951 5.346998 14 H 4.091666 3.758883 5.923109 5.539389 3.841212 15 O 4.438968 2.907831 5.704261 4.738350 2.701708 16 S 4.958803 2.543712 5.626218 4.121907 2.055267 17 O 6.341220 2.899666 6.844325 5.009910 2.752236 18 H 4.600377 2.203062 5.997540 4.926767 2.696096 19 H 4.860580 1.763517 4.772451 2.472489 1.090650 11 12 13 14 15 11 C 0.000000 12 H 2.776524 0.000000 13 H 4.677152 2.490101 0.000000 14 H 1.098453 2.517495 4.798009 0.000000 15 O 1.555767 3.745715 5.330830 2.071585 0.000000 16 S 2.805452 4.907686 5.937942 3.605354 1.614532 17 O 3.879789 6.265409 7.346971 4.663673 2.737699 18 H 1.098179 3.664136 5.533918 1.813734 2.128127 19 H 3.840671 5.554573 5.927200 4.927777 3.646336 16 17 18 19 16 S 0.000000 17 O 1.446532 0.000000 18 H 3.059417 3.786141 0.000000 19 H 2.610792 2.951958 3.738834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427324 0.7158871 0.6031323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5612354447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527200088789E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001967866 0.001905342 0.001392995 2 6 -0.001706510 0.000537647 0.002958433 3 6 -0.001507291 -0.001604468 -0.008814323 4 6 -0.002800048 -0.002090548 -0.008920962 5 6 -0.003483785 0.000180257 0.003659050 6 6 0.000174838 -0.001944958 0.002510656 7 1 0.000686933 -0.000858928 0.000079297 8 1 -0.000080872 -0.000042181 0.000085092 9 1 0.000096905 -0.000004930 0.000133764 10 6 -0.017327013 0.007501046 -0.021645724 11 6 -0.025759529 -0.008780376 -0.023681859 12 1 -0.000205013 -0.000027242 0.000225000 13 1 -0.000132295 0.000211582 0.000154002 14 1 -0.000949192 -0.000352096 -0.001159473 15 8 0.022824690 0.020180638 0.024236297 16 16 0.026855514 -0.021687308 0.026670881 17 8 0.001313820 0.005928851 0.003771491 18 1 0.001056151 0.000582403 0.000043079 19 1 -0.001025170 0.000365270 -0.001697693 ------------------------------------------------------------------- Cartesian Forces: Max 0.026855514 RMS 0.010119341 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002954981 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 3.23011 # 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 2.779854 -1.118911 -0.428577 2 6 0 1.597078 -1.542530 0.165717 3 6 0 0.647637 -0.597462 0.613754 4 6 0 0.933316 0.778145 0.480602 5 6 0 2.146268 1.196212 -0.101474 6 6 0 3.059428 0.253228 -0.563256 7 1 0 -1.120635 -0.538646 1.883391 8 1 0 3.495906 -1.850651 -0.801833 9 1 0 1.382936 -2.605020 0.263785 10 6 0 -0.724626 -0.984686 0.963825 11 6 0 -0.227462 1.694648 0.668021 12 1 0 2.351887 2.259529 -0.217311 13 1 0 3.985783 0.570143 -1.038055 14 1 0 -0.042157 2.745725 0.397931 15 8 0 -1.247101 1.285584 -0.379209 16 16 0 -1.870908 -0.213562 -0.518309 17 8 0 -3.204303 -0.627008 -0.132809 18 1 0 -0.729350 1.627392 1.644596 19 1 0 -0.911478 -2.059220 1.020561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389820 0.000000 3 C 2.429962 1.412561 0.000000 4 C 2.799130 2.434186 1.411254 0.000000 5 C 2.422441 2.806012 2.444323 1.408845 0.000000 6 C 1.406792 2.427882 2.815273 2.426011 1.391518 7 H 4.571184 3.368108 2.177665 2.814333 4.197866 8 H 1.089722 2.153286 3.418626 3.888711 3.405202 9 H 2.153895 1.088283 2.166432 3.419791 3.894284 10 C 3.773352 2.517633 1.468196 2.467762 3.759416 11 C 4.261759 3.749743 2.454081 1.490809 2.544633 12 H 3.411985 3.895137 3.428926 2.166547 1.089193 13 H 2.163014 3.408572 3.903203 3.415719 2.157073 14 H 4.856158 4.596753 3.420423 2.197670 2.727563 15 O 4.690458 4.047780 2.849890 2.398122 3.405889 16 S 4.738913 3.776371 2.787834 3.137671 4.277723 17 O 6.011621 4.896995 3.923732 4.412553 5.652762 18 H 4.914747 4.200923 2.812242 2.200128 3.391734 19 H 4.075551 2.700107 2.175561 3.427164 4.605063 6 7 8 9 10 6 C 0.000000 7 H 4.907756 0.000000 8 H 2.161883 5.499476 0.000000 9 H 3.415289 3.627795 2.483798 0.000000 10 C 4.264208 1.096073 4.656215 2.749065 0.000000 11 C 3.794388 2.694899 5.347250 4.609114 2.741076 12 H 2.155350 4.929619 4.306277 4.983387 4.624386 13 H 1.088119 5.986632 2.481134 4.307117 5.349110 14 H 4.093439 3.762552 5.923174 5.538894 3.834314 15 O 4.432361 2.909152 5.701815 4.739972 2.689023 16 S 4.952588 2.537075 5.618108 4.113179 2.026158 17 O 6.339907 2.900783 6.843807 5.011245 2.734837 18 H 4.595408 2.214011 5.994546 4.927646 2.699337 19 H 4.860450 1.760786 4.773850 2.476882 1.092133 11 12 13 14 15 11 C 0.000000 12 H 2.784950 0.000000 13 H 4.682590 2.489430 0.000000 14 H 1.100931 2.519197 4.797865 0.000000 15 O 1.517790 3.731956 5.322501 2.046423 0.000000 16 S 2.783802 4.902935 5.931708 3.597388 1.629699 17 O 3.859144 6.261827 7.345065 4.653620 2.747610 18 H 1.100052 3.655177 5.526923 1.810270 2.116763 19 H 3.831929 5.552789 5.927445 4.922487 3.641388 16 17 18 19 16 S 0.000000 17 O 1.448271 0.000000 18 H 3.061115 3.790367 0.000000 19 H 2.587485 2.939139 3.743487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1529995 0.7182532 0.6039565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8566455265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574043676856E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001590791 0.001419133 0.001794014 2 6 -0.001409242 0.000138299 0.002428791 3 6 -0.002635372 -0.001616703 -0.008865192 4 6 -0.003473821 -0.001640054 -0.008617539 5 6 -0.002975056 0.000172270 0.003124618 6 6 0.000047669 -0.001301921 0.002727939 7 1 0.000473476 -0.000775366 -0.000145005 8 1 -0.000033812 -0.000025210 0.000147455 9 1 0.000117673 -0.000029869 0.000173357 10 6 -0.014927930 0.006184358 -0.019765259 11 6 -0.018467538 -0.005851352 -0.017578449 12 1 -0.000166870 -0.000012927 0.000266385 13 1 -0.000104021 0.000190047 0.000206309 14 1 -0.000609020 -0.000186908 -0.000848299 15 8 0.015013057 0.016582859 0.017940690 16 16 0.025851690 -0.020572740 0.024896455 17 8 0.001851952 0.006556655 0.003808603 18 1 0.000829200 0.000484697 -0.000069337 19 1 -0.000972825 0.000284732 -0.001625535 ------------------------------------------------------------------- Cartesian Forces: Max 0.025851690 RMS 0.008540972 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 = 0.000006470 at pt 29 Maximum DWI gradient std dev = 0.003683175 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 3.49900 # 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 2.781039 -1.117892 -0.426873 2 6 0 1.595973 -1.542562 0.167517 3 6 0 0.645043 -0.598769 0.606212 4 6 0 0.930204 0.776865 0.473499 5 6 0 2.143967 1.196343 -0.099091 6 6 0 3.059421 0.252366 -0.560858 7 1 0 -1.117089 -0.545831 1.881692 8 1 0 3.495868 -1.850802 -0.799924 9 1 0 1.384180 -2.605455 0.265750 10 6 0 -0.736146 -0.980166 0.948036 11 6 0 -0.240011 1.691055 0.655717 12 1 0 2.350442 2.259477 -0.214400 13 1 0 3.984965 0.571910 -1.035646 14 1 0 -0.046649 2.744471 0.390958 15 8 0 -1.240107 1.294930 -0.369842 16 16 0 -1.862928 -0.219883 -0.510809 17 8 0 -3.202968 -0.622634 -0.130346 18 1 0 -0.722399 1.631797 1.644389 19 1 0 -0.920710 -2.056831 1.004807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392130 0.000000 3 C 2.428834 1.409776 0.000000 4 C 2.797563 2.432409 1.411134 0.000000 5 C 2.422599 2.805883 2.442674 1.406073 0.000000 6 C 1.404655 2.427752 2.813487 2.424574 1.393692 7 H 4.566413 3.360443 2.175950 2.814950 4.194421 8 H 1.089635 2.154195 3.416432 3.887013 3.406449 9 H 2.154944 1.088231 2.165417 3.418968 3.894106 10 C 3.778880 2.522752 1.473089 2.467603 3.758819 11 C 4.264847 3.750394 2.455415 1.496112 2.549084 12 H 3.411331 3.894944 3.428026 2.165276 1.089120 13 H 2.162285 3.409675 3.901445 3.413369 2.157852 14 H 4.856183 4.596388 3.420822 2.198301 2.726839 15 O 4.689838 4.047649 2.844743 2.385344 3.396320 16 S 4.730739 3.764785 2.771499 3.124733 4.269710 17 O 6.011784 4.895388 3.917942 4.405263 5.647953 18 H 4.911720 4.199114 2.814806 2.198406 3.383105 19 H 4.078512 2.701707 2.176329 3.426078 4.603692 6 7 8 9 10 6 C 0.000000 7 H 4.903714 0.000000 8 H 2.161239 5.493030 0.000000 9 H 3.414214 3.620728 2.482818 0.000000 10 C 4.266407 1.097942 4.660828 2.757330 0.000000 11 C 3.799491 2.697395 5.349807 4.609780 2.732585 12 H 2.156659 4.928198 4.306882 4.983149 4.623156 13 H 1.088193 5.982572 2.482804 4.307362 5.350965 14 H 4.094412 3.767521 5.923188 5.539374 3.828663 15 O 4.428247 2.910831 5.701759 4.743824 2.677095 16 S 4.945205 2.527168 5.608938 4.103378 1.993965 17 O 6.337861 2.899153 6.843327 5.013023 2.715869 18 H 4.590001 2.225793 5.991405 4.928755 2.703228 19 H 4.860570 1.758014 4.775527 2.481877 1.093845 11 12 13 14 15 11 C 0.000000 12 H 2.791174 0.000000 13 H 4.686536 2.488773 0.000000 14 H 1.103255 2.519469 4.796784 0.000000 15 O 1.486230 3.721096 5.316713 2.025914 0.000000 16 S 2.765200 4.897711 5.924546 3.591580 1.643908 17 O 3.840595 6.257315 7.342540 4.644513 2.754493 18 H 1.101672 3.645742 5.519531 1.807144 2.106805 19 H 3.825163 5.551344 5.927848 4.918668 3.636754 16 17 18 19 16 S 0.000000 17 O 1.450058 0.000000 18 H 3.061764 3.792804 0.000000 19 H 2.561103 2.924756 3.748916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632558 0.7208320 0.6048134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1528262792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 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) = -0.611503051597E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-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 0.001187382 0.000960724 0.002192812 2 6 -0.001175303 -0.000210491 0.001787121 3 6 -0.003446755 -0.001472226 -0.008769921 4 6 -0.003789805 -0.001324249 -0.008009046 5 6 -0.002418743 0.000127615 0.002466846 6 6 -0.000048859 -0.000715945 0.002877334 7 1 0.000284292 -0.000700864 -0.000298853 8 1 0.000023131 -0.000005142 0.000227958 9 1 0.000124932 -0.000048413 0.000210724 10 6 -0.011987936 0.004430566 -0.016984692 11 6 -0.011000499 -0.002611576 -0.011106010 12 1 -0.000121649 -0.000001615 0.000305881 13 1 -0.000061218 0.000156565 0.000268287 14 1 -0.000280697 -0.000030124 -0.000541407 15 8 0.006862058 0.012627545 0.011319932 16 16 0.023753376 -0.018824408 0.021731392 17 8 0.002320909 0.007089512 0.003872306 18 1 0.000614975 0.000385074 -0.000092512 19 1 -0.000839590 0.000167454 -0.001458151 ------------------------------------------------------------------- Cartesian Forces: Max 0.023753376 RMS 0.006892196 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 = 0.000004939 at pt 33 Maximum DWI gradient std dev = 0.004423122 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26844 NET REACTION COORDINATE UP TO THIS POINT = 3.76743 # 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 2.782154 -1.117041 -0.424250 2 6 0 1.594752 -1.542944 0.169089 3 6 0 0.641039 -0.600244 0.596674 4 6 0 0.926023 0.775527 0.465123 5 6 0 2.141604 1.196454 -0.096769 6 6 0 3.059348 0.251815 -0.557635 7 1 0 -1.114592 -0.554281 1.878156 8 1 0 3.496608 -1.850741 -0.796282 9 1 0 1.385771 -2.606212 0.268690 10 6 0 -0.747600 -0.976459 0.931127 11 6 0 -0.248744 1.689739 0.646398 12 1 0 2.349190 2.259530 -0.210199 13 1 0 3.984558 0.573687 -1.031666 14 1 0 -0.048636 2.744730 0.385563 15 8 0 -1.237314 1.303899 -0.362736 16 16 0 -1.853688 -0.227212 -0.502702 17 8 0 -3.200921 -0.616585 -0.127079 18 1 0 -0.715828 1.636315 1.643981 19 1 0 -0.930340 -2.055421 0.987222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394047 0.000000 3 C 2.427702 1.407509 0.000000 4 C 2.796072 2.431078 1.411123 0.000000 5 C 2.422768 2.806070 2.441451 1.403760 0.000000 6 C 1.402995 2.427824 2.811877 2.423094 1.395347 7 H 4.560964 3.352448 2.174063 2.815876 4.191446 8 H 1.089573 2.154933 3.414432 3.885401 3.407456 9 H 2.155848 1.088179 2.164742 3.418496 3.894242 10 C 3.783645 2.527493 1.477063 2.467312 3.758407 11 C 4.267392 3.751872 2.457276 1.499574 2.551351 12 H 3.410939 3.895105 3.427409 2.164193 1.089077 13 H 2.161779 3.410734 3.899836 3.411122 2.158321 14 H 4.856175 4.596927 3.421852 2.198648 2.725244 15 O 4.692638 4.050673 2.841556 2.375827 3.391072 16 S 4.721120 3.751558 2.751626 3.109496 4.260747 17 O 6.011318 4.893295 3.909571 4.395491 5.641862 18 H 4.908607 4.197830 2.817824 2.196892 3.374701 19 H 4.081105 2.703343 2.176994 3.425338 4.602887 6 7 8 9 10 6 C 0.000000 7 H 4.899453 0.000000 8 H 2.160762 5.486036 0.000000 9 H 3.413502 3.612841 2.482042 0.000000 10 C 4.268246 1.099901 4.664935 2.765175 0.000000 11 C 3.802735 2.702322 5.352008 4.611887 2.727369 12 H 2.157766 4.927124 4.307481 4.983268 4.622160 13 H 1.088264 5.978353 2.484221 4.307711 5.352460 14 H 4.094363 3.774596 5.923164 5.541098 3.825368 15 O 4.427885 2.913673 5.705238 4.750604 2.667196 16 S 4.936639 2.514303 5.598902 4.092527 1.959762 17 O 6.334861 2.894412 6.843089 5.015276 2.695940 18 H 4.584311 2.238875 5.988244 4.930231 2.708461 19 H 4.860816 1.755316 4.777096 2.486771 1.095764 11 12 13 14 15 11 C 0.000000 12 H 2.794223 0.000000 13 H 4.688530 2.488232 0.000000 14 H 1.105027 2.517920 4.794644 0.000000 15 O 1.464410 3.714769 5.314943 2.012189 0.000000 16 S 2.751541 4.892201 5.916617 3.588826 1.656444 17 O 3.825277 6.251614 7.339355 4.636609 2.756727 18 H 1.102812 3.636030 5.511977 1.804812 2.099849 19 H 3.821905 5.550490 5.928266 4.917403 3.633408 16 17 18 19 16 S 0.000000 17 O 1.451806 0.000000 18 H 3.061978 3.793139 0.000000 19 H 2.532744 2.909890 3.755831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728496 0.7235857 0.6056682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4276245889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640391322883E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843653 0.000580613 0.002524865 2 6 -0.001034045 -0.000457757 0.001072120 3 6 -0.003737304 -0.001227890 -0.008410597 4 6 -0.003733401 -0.001059071 -0.007133592 5 6 -0.001879603 0.000066508 0.001762347 6 6 -0.000067557 -0.000294592 0.002928125 7 1 0.000157117 -0.000642994 -0.000345147 8 1 0.000084582 0.000012234 0.000320619 9 1 0.000113908 -0.000057099 0.000229570 10 6 -0.008655505 0.002317051 -0.013327611 11 6 -0.005230228 -0.000002794 -0.006010970 12 1 -0.000074428 0.000004295 0.000328269 13 1 -0.000005688 0.000113118 0.000333203 14 1 -0.000042774 0.000076835 -0.000306020 15 8 0.000329648 0.009173049 0.006189142 16 16 0.020503293 -0.016373606 0.017139441 17 8 0.002610161 0.007447353 0.003967550 18 1 0.000442992 0.000303872 -0.000064356 19 1 -0.000624819 0.000020876 -0.001196958 ------------------------------------------------------------------- Cartesian Forces: Max 0.020503293 RMS 0.005436602 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 = 0.000003007 at pt 33 Maximum DWI gradient std dev = 0.004166126 at pt 35 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 = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 4.03546 # 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 2.783223 -1.116408 -0.420477 2 6 0 1.593335 -1.543711 0.170090 3 6 0 0.635864 -0.601785 0.585122 4 6 0 0.920888 0.774183 0.455618 5 6 0 2.139246 1.196520 -0.094733 6 6 0 3.059307 0.251543 -0.553456 7 1 0 -1.112732 -0.564437 1.873647 8 1 0 3.498588 -1.850441 -0.790017 9 1 0 1.387495 -2.607274 0.272508 10 6 0 -0.757638 -0.974752 0.914821 11 6 0 -0.253737 1.690855 0.639989 12 1 0 2.348319 2.259658 -0.204669 13 1 0 3.985011 0.575224 -1.025450 14 1 0 -0.048300 2.746473 0.381515 15 8 0 -1.239248 1.312335 -0.357720 16 16 0 -1.843693 -0.235228 -0.494924 17 8 0 -3.198107 -0.608483 -0.122744 18 1 0 -0.709590 1.641039 1.643648 19 1 0 -0.938667 -2.056065 0.969433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395417 0.000000 3 C 2.426358 1.405783 0.000000 4 C 2.794668 2.430297 1.411134 0.000000 5 C 2.422902 2.806602 2.440546 1.402017 0.000000 6 C 1.401855 2.428071 2.810268 2.421616 1.396396 7 H 4.554794 3.344232 2.172391 2.817503 4.189374 8 H 1.089546 2.155430 3.412526 3.883915 3.408109 9 H 2.156609 1.088129 2.164407 3.418406 3.894720 10 C 3.786923 2.530892 1.479748 2.467203 3.758399 11 C 4.269478 3.754318 2.459797 1.501341 2.551578 12 H 3.410797 3.895646 3.426971 2.163371 1.089063 13 H 2.161460 3.411644 3.898215 3.409105 2.158493 14 H 4.856189 4.598407 3.423503 2.198805 2.722962 15 O 4.699256 4.056983 2.840573 2.370087 3.390693 16 S 4.710666 3.737316 2.729298 3.092789 4.251336 17 O 6.010236 4.890636 3.898776 4.383193 5.634373 18 H 4.905494 4.197317 2.821522 2.195749 3.366813 19 H 4.082557 2.704162 2.177561 3.425238 4.602750 6 7 8 9 10 6 C 0.000000 7 H 4.895158 0.000000 8 H 2.160385 5.478430 0.000000 9 H 3.413211 3.603882 2.481626 0.000000 10 C 4.269509 1.101725 4.667843 2.771153 0.000000 11 C 3.804234 2.710374 5.354031 4.615474 2.726704 12 H 2.158630 4.926843 4.307977 4.983764 4.621865 13 H 1.088336 5.974160 2.485134 4.308141 5.353485 14 H 4.093418 3.784389 5.923219 5.544005 3.825584 15 O 4.431837 2.918438 5.712891 4.760284 2.661218 16 S 4.927452 2.500563 5.588914 4.081192 1.927121 17 O 6.330908 2.887266 6.843496 5.017881 2.677048 18 H 4.578488 2.253785 5.985142 4.932135 2.715854 19 H 4.860869 1.752957 4.777779 2.490093 1.097721 11 12 13 14 15 11 C 0.000000 12 H 2.794222 0.000000 13 H 4.688849 2.487923 0.000000 14 H 1.106048 2.514833 4.791813 0.000000 15 O 1.452561 3.713689 5.318090 2.005387 0.000000 16 S 2.743316 4.886887 5.908644 3.589167 1.667072 17 O 3.812877 6.244660 7.335749 4.629394 2.753522 18 H 1.103456 3.626261 5.504482 1.803405 2.096201 19 H 3.823228 5.550518 5.928393 4.919631 3.632878 16 17 18 19 16 S 0.000000 17 O 1.453367 0.000000 18 H 3.062688 3.791202 0.000000 19 H 2.505765 2.897139 3.765053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809227 0.7263776 0.6064545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6576311888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662640981195E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.29D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-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 0.000666876 0.000302916 0.002705841 2 6 -0.000943030 -0.000578676 0.000365673 3 6 -0.003412541 -0.000966404 -0.007646761 4 6 -0.003407817 -0.000785641 -0.006157299 5 6 -0.001450402 0.000016880 0.001124535 6 6 0.000019012 -0.000092394 0.002887214 7 1 0.000112364 -0.000597707 -0.000285248 8 1 0.000140234 0.000021245 0.000404783 9 1 0.000086069 -0.000055324 0.000210310 10 6 -0.005364676 0.000179996 -0.009285421 11 6 -0.002211952 0.001301069 -0.003296634 12 1 -0.000036467 0.000003242 0.000315045 13 1 0.000052107 0.000069145 0.000389863 14 1 0.000059062 0.000117426 -0.000192506 15 8 -0.003381896 0.006719364 0.003575424 16 16 0.016472322 -0.013359165 0.011774071 17 8 0.002641358 0.007574934 0.004037806 18 1 0.000328180 0.000250839 -0.000040158 19 1 -0.000368803 -0.000121745 -0.000886540 ------------------------------------------------------------------- Cartesian Forces: Max 0.016472322 RMS 0.004220224 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 = 0.000001739 at pt 33 Maximum DWI gradient std dev = 0.003466245 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 = 0.26813 NET REACTION COORDINATE UP TO THIS POINT = 4.30359 # 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 2.784484 -1.116022 -0.415471 2 6 0 1.591728 -1.544832 0.170155 3 6 0 0.630238 -0.603335 0.572095 4 6 0 0.915006 0.772949 0.445142 5 6 0 2.136869 1.196536 -0.093178 6 6 0 3.059508 0.251403 -0.548201 7 1 0 -1.110489 -0.576645 1.869559 8 1 0 3.502248 -1.849983 -0.780483 9 1 0 1.389014 -2.608565 0.276490 10 6 0 -0.764926 -0.976120 0.901042 11 6 0 -0.256655 1.693575 0.635000 12 1 0 2.347836 2.259786 -0.198333 13 1 0 3.986781 0.576357 -1.016392 14 1 0 -0.046901 2.749106 0.377528 15 8 0 -1.245214 1.320366 -0.353503 16 16 0 -1.833694 -0.243368 -0.488567 17 8 0 -3.194641 -0.598043 -0.117138 18 1 0 -0.703425 1.646173 1.643258 19 1 0 -0.943904 -2.059644 0.953284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396246 0.000000 3 C 2.424646 1.404434 0.000000 4 C 2.793530 2.430160 1.411158 0.000000 5 C 2.423055 2.807422 2.439685 1.400773 0.000000 6 C 1.401108 2.428348 2.808379 2.420254 1.396991 7 H 4.547868 3.335766 2.171234 2.820106 4.188299 8 H 1.089550 2.155672 3.410578 3.882750 3.408508 9 H 2.157274 1.088085 2.164272 3.418737 3.895476 10 C 3.788283 2.532083 1.481100 2.467642 3.758899 11 C 4.271515 3.757642 2.462992 1.502128 2.550735 12 H 3.410848 3.896485 3.426538 2.162810 1.089066 13 H 2.161196 3.412274 3.896325 3.407423 2.158499 14 H 4.856418 4.600653 3.425673 2.198871 2.720458 15 O 4.709383 4.065933 2.841597 2.367287 3.394346 16 S 4.700471 3.723068 2.706573 3.075722 4.242054 17 O 6.008929 4.887563 3.886485 4.368636 5.625486 18 H 4.902407 4.197650 2.826010 2.194840 3.359264 19 H 4.082253 2.703285 2.178088 3.425980 4.603146 6 7 8 9 10 6 C 0.000000 7 H 4.890818 0.000000 8 H 2.160045 5.470051 0.000000 9 H 3.413222 3.593617 2.481612 0.000000 10 C 4.270060 1.103186 4.669041 2.773878 0.000000 11 C 3.804834 2.721593 5.356281 4.620083 2.730639 12 H 2.159279 4.927629 4.308337 4.984540 4.622661 13 H 1.088409 5.969949 2.485468 4.308557 5.354013 14 H 4.092099 3.797103 5.923603 5.547675 3.829743 15 O 4.439732 2.925544 5.724668 4.772059 2.660528 16 S 4.918514 2.488947 5.580206 4.070051 1.900053 17 O 6.326275 2.879429 6.845123 5.020661 2.661418 18 H 4.572477 2.271086 5.982083 4.934486 2.726002 19 H 4.860319 1.751170 4.776838 2.490356 1.099448 11 12 13 14 15 11 C 0.000000 12 H 2.792564 0.000000 13 H 4.688499 2.487830 0.000000 14 H 1.106542 2.511139 4.788992 0.000000 15 O 1.446952 3.717068 5.326044 2.002912 0.000000 16 S 2.738832 4.882131 5.901565 3.591330 1.676251 17 O 3.801182 6.236411 7.332168 4.621295 2.745256 18 H 1.103827 3.616375 5.496934 1.802652 2.094454 19 H 3.828873 5.551509 5.927882 4.925463 3.636337 16 17 18 19 16 S 0.000000 17 O 1.454624 0.000000 18 H 3.064727 3.787038 0.000000 19 H 2.483851 2.889272 3.777165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871216 0.7290475 0.6071071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8347829662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000125 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679928162226E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702870 0.000109187 0.002693096 2 6 -0.000790993 -0.000598982 -0.000240580 3 6 -0.002641383 -0.000762819 -0.006456845 4 6 -0.002952590 -0.000536610 -0.005237109 5 6 -0.001159776 -0.000016277 0.000603761 6 6 0.000193617 -0.000044103 0.002801255 7 1 0.000123568 -0.000548803 -0.000180928 8 1 0.000181284 0.000023418 0.000453904 9 1 0.000052081 -0.000047987 0.000147537 10 6 -0.002652749 -0.001484046 -0.005695369 11 6 -0.001188075 0.001510144 -0.002297753 12 1 -0.000018328 -0.000002525 0.000259756 13 1 0.000099185 0.000037098 0.000429711 14 1 0.000058057 0.000108627 -0.000178056 15 8 -0.004900391 0.004987000 0.002727090 16 16 0.012346260 -0.010197420 0.006821306 17 8 0.002428079 0.007468566 0.003986343 18 1 0.000258097 0.000214037 -0.000038655 19 1 -0.000138812 -0.000218505 -0.000598463 ------------------------------------------------------------------- Cartesian Forces: Max 0.012346260 RMS 0.003225524 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 = 0.000001003 at pt 33 Maximum DWI gradient std dev = 0.003489523 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 = 0.26819 NET REACTION COORDINATE UP TO THIS POINT = 4.57178 # 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 2.786380 -1.115893 -0.409372 2 6 0 1.590190 -1.546232 0.169036 3 6 0 0.625094 -0.604935 0.558699 4 6 0 0.908668 0.771862 0.433906 5 6 0 2.134413 1.196486 -0.092296 6 6 0 3.060240 0.251268 -0.541765 7 1 0 -1.107053 -0.590665 1.866774 8 1 0 3.507884 -1.849459 -0.767805 9 1 0 1.390093 -2.610018 0.279362 10 6 0 -0.768847 -0.980775 0.890770 11 6 0 -0.259100 1.696760 0.630054 12 1 0 2.347427 2.259827 -0.192332 13 1 0 3.990180 0.577175 -1.004148 14 1 0 -0.045857 2.751804 0.372194 15 8 0 -1.254307 1.327846 -0.348970 16 16 0 -1.824444 -0.251031 -0.484290 17 8 0 -3.190827 -0.585214 -0.110279 18 1 0 -0.697145 1.651675 1.642555 19 1 0 -0.945223 -2.066166 0.939836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396645 0.000000 3 C 2.422684 1.403313 0.000000 4 C 2.792945 2.430677 1.411226 0.000000 5 C 2.423365 2.808376 2.438638 1.399873 0.000000 6 C 1.400592 2.428434 2.806072 2.419135 1.397360 7 H 4.540433 3.327243 2.170621 2.823601 4.187955 8 H 1.089569 2.155729 3.408656 3.882185 3.408888 9 H 2.157865 1.088050 2.164165 3.419470 3.896359 10 C 3.787911 2.530948 1.481417 2.468708 3.759761 11 C 4.273918 3.761570 2.466717 1.502529 2.549700 12 H 3.411052 3.897445 3.425981 2.162461 1.089071 13 H 2.160873 3.412502 3.894057 3.406115 2.158447 14 H 4.857108 4.603372 3.428215 2.198885 2.718150 15 O 4.722569 4.076741 2.844583 2.366532 3.400964 16 S 4.691833 3.710001 2.685761 3.059297 4.233381 17 O 6.008167 4.884638 3.874167 4.352430 5.615421 18 H 4.899468 4.198782 2.831139 2.193977 3.351808 19 H 4.080226 2.700516 2.178614 3.427432 4.603733 6 7 8 9 10 6 C 0.000000 7 H 4.886332 0.000000 8 H 2.159753 5.461064 0.000000 9 H 3.413297 3.582374 2.481944 0.000000 10 C 4.269894 1.104152 4.668609 2.772955 0.000000 11 C 3.805342 2.735108 5.359091 4.625058 2.738066 12 H 2.159749 4.929367 4.308603 4.985416 4.624475 13 H 1.088486 5.965553 2.485361 4.308834 5.354088 14 H 4.090946 3.812087 5.924550 5.551550 3.837158 15 O 4.451011 2.934602 5.740135 4.784812 2.665025 16 S 4.910779 2.481431 5.573964 4.059709 1.880851 17 O 6.321528 2.872434 6.848604 5.023592 2.650387 18 H 4.566216 2.290500 5.979134 4.937296 2.738634 19 H 4.858948 1.750002 4.774219 2.487108 1.100723 11 12 13 14 15 11 C 0.000000 12 H 2.790582 0.000000 13 H 4.688333 2.487770 0.000000 14 H 1.106834 2.507696 4.786744 0.000000 15 O 1.443960 3.723655 5.338296 2.002020 0.000000 16 S 2.736047 4.877925 5.896273 3.593599 1.684109 17 O 3.788207 6.226816 7.329188 4.610781 2.732559 18 H 1.104116 3.606394 5.489134 1.802297 2.093195 19 H 3.837492 5.553159 5.926595 4.933955 3.643607 16 17 18 19 16 S 0.000000 17 O 1.455528 0.000000 18 H 3.068316 3.780813 0.000000 19 H 2.468984 2.887680 3.791794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917703 0.7313942 0.6075548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9601521873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693581212464E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-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 0.000897336 -0.000012839 0.002517443 2 6 -0.000513360 -0.000562706 -0.000664017 3 6 -0.001754256 -0.000651388 -0.005055949 4 6 -0.002456771 -0.000384544 -0.004415012 5 6 -0.000965099 -0.000050101 0.000187476 6 6 0.000417946 -0.000038227 0.002700375 7 1 0.000140243 -0.000481479 -0.000098354 8 1 0.000204055 0.000025289 0.000454515 9 1 0.000027103 -0.000042224 0.000060345 10 6 -0.000874474 -0.002327571 -0.003243301 11 6 -0.000969342 0.001189882 -0.001984123 12 1 -0.000021726 -0.000007934 0.000174664 13 1 0.000128970 0.000023093 0.000449241 14 1 0.000017876 0.000074886 -0.000199335 15 8 -0.005302086 0.003593716 0.002497276 16 16 0.008759350 -0.007414674 0.003293880 17 8 0.002039171 0.007139648 0.003762794 18 1 0.000212015 0.000177384 -0.000048414 19 1 0.000013049 -0.000250212 -0.000389505 ------------------------------------------------------------------- Cartesian Forces: Max 0.008759350 RMS 0.002494021 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003269187 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 = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.83999 # 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 2.789355 -1.115969 -0.402525 2 6 0 1.589204 -1.547809 0.166788 3 6 0 0.621143 -0.606706 0.546146 4 6 0 0.902295 0.770797 0.422342 5 6 0 2.131880 1.196327 -0.092258 6 6 0 3.061799 0.251150 -0.534185 7 1 0 -1.102513 -0.605451 1.865060 8 1 0 3.515462 -1.848843 -0.753033 9 1 0 1.390869 -2.611604 0.279972 10 6 0 -0.769864 -0.987737 0.883460 11 6 0 -0.261775 1.699503 0.624603 12 1 0 2.346546 2.259734 -0.188032 13 1 0 3.995263 0.578010 -0.988923 14 1 0 -0.045932 2.753850 0.364971 15 8 0 -1.265671 1.334309 -0.343806 16 16 0 -1.816526 -0.257798 -0.481947 17 8 0 -3.187133 -0.570406 -0.102493 18 1 0 -0.690783 1.657110 1.641393 19 1 0 -0.943275 -2.074567 0.928876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420840 1.402401 0.000000 4 C 2.793079 2.431684 1.411343 0.000000 5 C 2.423892 2.809249 2.437378 1.399203 0.000000 6 C 1.400205 2.428199 2.803539 2.418354 1.397644 7 H 4.533124 3.319264 2.170375 2.827499 4.187935 8 H 1.089583 2.155728 3.407030 3.882353 3.409396 9 H 2.158354 1.088030 2.164011 3.420470 3.897178 10 C 3.786587 2.528340 1.481171 2.470058 3.760622 11 C 4.276830 3.765734 2.470688 1.502818 2.548855 12 H 3.411372 3.898313 3.425275 2.162256 1.089077 13 H 2.160473 3.412315 3.891616 3.405186 2.158360 14 H 4.858334 4.606215 3.430911 2.198846 2.716212 15 O 4.738201 4.088719 2.849496 2.367405 3.409644 16 S 4.685820 3.699187 2.668510 3.044295 4.225666 17 O 6.008833 4.882748 3.863292 4.335631 5.604762 18 H 4.896829 4.200513 2.836473 2.193065 3.344443 19 H 4.077262 2.696610 2.179106 3.429111 4.604133 6 7 8 9 10 6 C 0.000000 7 H 4.881766 0.000000 8 H 2.159554 5.452168 0.000000 9 H 3.413242 3.571290 2.482499 0.000000 10 C 4.269215 1.104688 4.667294 2.769460 0.000000 11 C 3.806135 2.749252 5.362477 4.629865 2.747075 12 H 2.160051 4.931580 4.308828 4.986209 4.626680 13 H 1.088568 5.960967 2.485049 4.308898 5.353860 14 H 4.090231 3.827732 5.926065 5.555153 3.846087 15 O 4.465028 2.944211 5.758399 4.797556 2.672809 16 S 4.905080 2.477725 5.570907 4.050717 1.868863 17 O 6.317473 2.866729 6.854370 5.027014 2.643759 18 H 4.559796 2.310569 5.976410 4.940512 2.752441 19 H 4.856967 1.749314 4.770756 2.481474 1.101514 11 12 13 14 15 11 C 0.000000 12 H 2.788830 0.000000 13 H 4.688666 2.487547 0.000000 14 H 1.107088 2.504778 4.785245 0.000000 15 O 1.441871 3.732129 5.354026 2.001306 0.000000 16 S 2.733630 4.873964 5.893428 3.594760 1.690364 17 O 3.773444 6.215997 7.327444 4.597428 2.716282 18 H 1.104404 3.596570 5.481063 1.802200 2.091820 19 H 3.847159 5.554869 5.924802 4.943361 3.652957 16 17 18 19 16 S 0.000000 17 O 1.456116 0.000000 18 H 3.072905 3.772894 0.000000 19 H 2.460414 2.891560 3.807472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1957995 0.7332171 0.6077320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0413863532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704699341970E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-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 0.001133786 -0.000057722 0.002266717 2 6 -0.000161230 -0.000502315 -0.000869799 3 6 -0.001017003 -0.000614523 -0.003787571 4 6 -0.001971522 -0.000344121 -0.003684535 5 6 -0.000811365 -0.000091700 -0.000131603 6 6 0.000646564 -0.000007238 0.002576221 7 1 0.000137614 -0.000400146 -0.000059341 8 1 0.000211123 0.000029561 0.000418340 9 1 0.000020384 -0.000040109 -0.000018391 10 6 0.000023551 -0.002432880 -0.001972371 11 6 -0.000909058 0.000747933 -0.001824002 12 1 -0.000037424 -0.000009659 0.000084498 13 1 0.000142569 0.000023508 0.000448254 14 1 -0.000018003 0.000036758 -0.000212483 15 8 -0.005157334 0.002452980 0.002321045 16 16 0.005951861 -0.005309500 0.001361771 17 8 0.001556328 0.006614863 0.003411341 18 1 0.000178029 0.000137634 -0.000059226 19 1 0.000081130 -0.000233325 -0.000268865 ------------------------------------------------------------------- Cartesian Forces: Max 0.006614863 RMS 0.001987771 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003175169 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 = 0.26852 NET REACTION COORDINATE UP TO THIS POINT = 5.10852 # 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 2.793665 -1.116093 -0.395183 2 6 0 1.589195 -1.549472 0.163737 3 6 0 0.618553 -0.608779 0.534885 4 6 0 0.896250 0.769538 0.410818 5 6 0 2.129341 1.196019 -0.093120 6 6 0 3.064396 0.251174 -0.525597 7 1 0 -1.097402 -0.619981 1.863586 8 1 0 3.524775 -1.847998 -0.737218 9 1 0 1.391854 -2.613329 0.278072 10 6 0 -0.769046 -0.995669 0.877673 11 6 0 -0.264714 1.701348 0.618609 12 1 0 2.344767 2.259523 -0.186243 13 1 0 4.001914 0.579235 -0.971233 14 1 0 -0.047098 2.754889 0.356137 15 8 0 -1.278459 1.339475 -0.338166 16 16 0 -1.810209 -0.263616 -0.480861 17 8 0 -3.184021 -0.554220 -0.094135 18 1 0 -0.684383 1.662018 1.639739 19 1 0 -0.939479 -2.083577 0.919294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.419401 1.401713 0.000000 4 C 2.793819 2.432906 1.411477 0.000000 5 C 2.424547 2.809885 2.436015 1.398698 0.000000 6 C 1.399900 2.427700 2.801123 2.417940 1.397890 7 H 4.526429 3.312287 2.170271 2.831244 4.187890 8 H 1.089585 2.155761 3.405882 3.883120 3.410005 9 H 2.158718 1.088029 2.163831 3.421554 3.897794 10 C 3.785178 2.525411 1.480749 2.471258 3.761194 11 C 4.280119 3.769843 2.474643 1.503091 2.548218 12 H 3.411737 3.898951 3.424471 2.162115 1.089092 13 H 2.160055 3.411856 3.889331 3.404619 2.158247 14 H 4.859929 4.608904 3.433556 2.198753 2.714553 15 O 4.755550 4.101386 2.855971 2.369633 3.419610 16 S 4.682917 3.691190 2.655139 3.031075 4.219115 17 O 6.011577 4.882686 3.854636 4.319251 5.594208 18 H 4.894448 4.202548 2.841631 2.192069 3.337215 19 H 4.074339 2.692643 2.179510 3.430556 4.604171 6 7 8 9 10 6 C 0.000000 7 H 4.877260 0.000000 8 H 2.159457 5.443962 0.000000 9 H 3.413013 3.561416 2.483122 0.000000 10 C 4.268379 1.104981 4.665965 2.765110 0.000000 11 C 3.807254 2.762590 5.366222 4.634287 2.755969 12 H 2.160207 4.933748 4.309028 4.986814 4.628609 13 H 1.088648 5.956285 2.484730 4.308786 5.353581 14 H 4.089919 3.842562 5.927923 5.558276 3.854853 15 O 4.481063 2.952958 5.778432 4.809883 2.681542 16 S 4.901917 2.476191 5.571179 4.043555 1.861596 17 O 6.314867 2.861989 6.862606 5.031610 2.640341 18 H 4.553296 2.329852 5.973872 4.944036 2.766083 19 H 4.854873 1.748926 4.767504 2.475261 1.101964 11 12 13 14 15 11 C 0.000000 12 H 2.787245 0.000000 13 H 4.689440 2.487109 0.000000 14 H 1.107338 2.502115 4.784336 0.000000 15 O 1.440156 3.741301 5.372250 2.000426 0.000000 16 S 2.731020 4.869995 5.893355 3.594509 1.694999 17 O 3.757386 6.204284 7.327461 4.581838 2.697555 18 H 1.104706 3.587056 5.472748 1.802257 2.090232 19 H 3.856342 5.556168 5.923008 4.952196 3.662431 16 17 18 19 16 S 0.000000 17 O 1.456492 0.000000 18 H 3.077742 3.763805 0.000000 19 H 2.455782 2.898956 3.822774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002467 0.7344097 0.6075968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0899249266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713976693278E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321470 -0.000035750 0.002022244 2 6 0.000173594 -0.000432154 -0.000896236 3 6 -0.000507977 -0.000611024 -0.002848908 4 6 -0.001528098 -0.000366578 -0.003054688 5 6 -0.000662530 -0.000127469 -0.000346922 6 6 0.000833663 0.000056371 0.002410855 7 1 0.000122986 -0.000321464 -0.000049971 8 1 0.000208540 0.000035034 0.000369894 9 1 0.000029441 -0.000038038 -0.000067608 10 6 0.000367981 -0.002160391 -0.001441989 11 6 -0.000815340 0.000364498 -0.001665129 12 1 -0.000052643 -0.000008872 0.000011348 13 1 0.000143722 0.000030449 0.000429348 14 1 -0.000036169 0.000005272 -0.000207393 15 8 -0.004679408 0.001585377 0.002081455 16 16 0.003782426 -0.003818515 0.000511874 17 8 0.001050686 0.005940409 0.003016607 18 1 0.000152039 0.000099822 -0.000066780 19 1 0.000095618 -0.000196976 -0.000208002 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940409 RMS 0.001616906 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003642955 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 = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 5.37730 # 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 2.799390 -1.116071 -0.387373 2 6 0 1.590394 -1.551156 0.160266 3 6 0 0.617136 -0.611239 0.524629 4 6 0 0.890760 0.767922 0.399466 5 6 0 2.126922 1.195572 -0.094793 6 6 0 3.068119 0.251489 -0.516166 7 1 0 -1.092025 -0.633827 1.861703 8 1 0 3.535684 -1.846768 -0.720743 9 1 0 1.393650 -2.615176 0.274221 10 6 0 -0.767288 -1.003730 0.872188 11 6 0 -0.267686 1.702190 0.612190 12 1 0 2.342028 2.259253 -0.186987 13 1 0 4.009944 0.581101 -0.951636 14 1 0 -0.048932 2.754875 0.346233 15 8 0 -1.291848 1.343349 -0.332302 16 16 0 -1.805659 -0.268588 -0.480393 17 8 0 -3.181859 -0.537225 -0.085390 18 1 0 -0.677873 1.666140 1.637626 19 1 0 -0.934968 -2.092465 0.910001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.418437 1.401226 0.000000 4 C 2.794891 2.434097 1.411602 0.000000 5 C 2.425183 2.810237 2.434688 1.398311 0.000000 6 C 1.399651 2.427088 2.799084 2.417846 1.398107 7 H 4.520399 3.306320 2.170140 2.834514 4.187624 8 H 1.089579 2.155856 3.405202 3.884211 3.410609 9 H 2.158965 1.088042 2.163664 3.422563 3.898162 10 C 3.784218 2.522929 1.480363 2.472112 3.761440 11 C 4.283536 3.773719 2.478414 1.503365 2.547672 12 H 3.412059 3.899327 3.423650 2.161984 1.089122 13 H 2.159682 3.411314 3.887439 3.404363 2.158130 14 H 4.861619 4.611277 3.436015 2.198599 2.712981 15 O 4.773888 4.114377 2.863384 2.372842 3.430194 16 S 4.683306 3.686272 2.645263 3.019798 4.213982 17 O 6.016776 4.884957 3.848372 4.304036 5.584428 18 H 4.892103 4.204594 2.846448 2.190991 3.330102 19 H 4.072095 2.689345 2.179810 3.431580 4.603908 6 7 8 9 10 6 C 0.000000 7 H 4.872868 0.000000 8 H 2.159432 5.436537 0.000000 9 H 3.412672 3.553086 2.483690 0.000000 10 C 4.267721 1.105180 4.665159 2.761155 0.000000 11 C 3.808585 2.774489 5.370050 4.638309 2.763911 12 H 2.160251 4.935561 4.309190 4.987204 4.629984 13 H 1.088720 5.951555 2.484508 4.308586 5.353500 14 H 4.089827 3.855904 5.929842 5.560906 3.862612 15 O 4.498364 2.960204 5.799378 4.821793 2.689747 16 S 4.901579 2.475497 5.574797 4.038749 1.856912 17 O 6.314259 2.857955 6.873424 5.038103 2.639079 18 H 4.546703 2.347675 5.971305 4.947701 2.778865 19 H 4.853121 1.748722 4.765126 2.469799 1.102221 11 12 13 14 15 11 C 0.000000 12 H 2.785608 0.000000 13 H 4.690470 2.486528 0.000000 14 H 1.107579 2.499331 4.783746 0.000000 15 O 1.438659 3.750340 5.391993 1.999414 0.000000 16 S 2.728198 4.866146 5.896208 3.593151 1.698315 17 O 3.740856 6.192249 7.329602 4.565026 2.677624 18 H 1.105021 3.577821 5.464175 1.802390 2.088486 19 H 3.864371 5.556937 5.921639 4.959799 3.670899 16 17 18 19 16 S 0.000000 17 O 1.456751 0.000000 18 H 3.082382 3.754138 0.000000 19 H 2.453126 2.908280 3.837010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057540 0.7349353 0.6071173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134014944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721789824805E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001428863 0.000023067 0.001821029 2 6 0.000438139 -0.000357813 -0.000813376 3 6 -0.000194448 -0.000607707 -0.002234924 4 6 -0.001142458 -0.000400201 -0.002536887 5 6 -0.000505096 -0.000143735 -0.000460223 6 6 0.000951510 0.000133619 0.002202405 7 1 0.000107679 -0.000257078 -0.000052488 8 1 0.000200562 0.000040690 0.000326585 9 1 0.000045963 -0.000033809 -0.000086221 10 6 0.000447102 -0.001798802 -0.001250015 11 6 -0.000668760 0.000087526 -0.001485097 12 1 -0.000059626 -0.000007882 -0.000034865 13 1 0.000135717 0.000037919 0.000396760 14 1 -0.000039318 -0.000016306 -0.000188995 15 8 -0.003998116 0.000966198 0.001789131 16 16 0.002058080 -0.002741908 0.000211993 17 8 0.000574595 0.005168364 0.002643499 18 1 0.000132377 0.000067619 -0.000070033 19 1 0.000087235 -0.000159762 -0.000178279 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168364 RMS 0.001324947 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004420697 at pt 72 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 = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 5.64618 # 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 2.806511 -1.115744 -0.378976 2 6 0 1.592877 -1.552797 0.156701 3 6 0 0.616608 -0.614096 0.514828 4 6 0 0.885964 0.765887 0.388257 5 6 0 2.124795 1.195047 -0.097087 6 6 0 3.072947 0.252208 -0.506081 7 1 0 -1.086408 -0.647081 1.859080 8 1 0 3.548149 -1.845033 -0.703439 9 1 0 1.396718 -2.617091 0.269277 10 6 0 -0.765121 -1.011608 0.866252 11 6 0 -0.270402 1.702103 0.605490 12 1 0 2.338594 2.258996 -0.189729 13 1 0 4.019124 0.583712 -0.930690 14 1 0 -0.050963 2.753929 0.335779 15 8 0 -1.305066 1.346057 -0.326488 16 16 0 -1.803070 -0.272776 -0.480135 17 8 0 -3.180924 -0.519983 -0.076272 18 1 0 -0.671126 1.669353 1.635110 19 1 0 -0.930337 -2.101006 0.900177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417894 1.400898 0.000000 4 C 2.796012 2.435084 1.411709 0.000000 5 C 2.425686 2.810336 2.433529 1.398013 0.000000 6 C 1.399441 2.426505 2.797559 2.417974 1.398289 7 H 4.514793 3.301057 2.169877 2.837260 4.187105 8 H 1.089572 2.155999 3.404896 3.885349 3.411112 9 H 2.159119 1.088060 2.163528 3.423385 3.898296 10 C 3.783912 2.521210 1.480098 2.472660 3.761510 11 C 4.286820 3.777246 2.481891 1.503620 2.547095 12 H 3.412276 3.899470 3.422906 2.161846 1.089165 13 H 2.159390 3.410830 3.886049 3.404335 2.158032 14 H 4.863168 4.613260 3.438212 2.198386 2.711349 15 O 4.792524 4.127335 2.871035 2.376567 3.440840 16 S 4.687117 3.684626 2.638427 3.010619 4.210624 17 O 6.024611 4.889801 3.844412 4.290551 5.576057 18 H 4.889506 4.206382 2.850865 2.189845 3.323048 19 H 4.070751 2.686987 2.180009 3.432213 4.603514 6 7 8 9 10 6 C 0.000000 7 H 4.868566 0.000000 8 H 2.159442 5.429614 0.000000 9 H 3.412301 3.546029 2.484131 0.000000 10 C 4.267469 1.105356 4.665064 2.758170 0.000000 11 C 3.809956 2.784963 5.373714 4.641957 2.770734 12 H 2.160221 4.936956 4.309290 4.987388 4.630873 13 H 1.088778 5.946773 2.484404 4.308372 5.353787 14 H 4.089762 3.867746 5.931614 5.563098 3.869198 15 O 4.516166 2.965993 5.820554 4.833334 2.696804 16 S 4.904266 2.475002 5.581883 4.036840 1.853637 17 O 6.316004 2.854599 6.886910 5.046986 2.639347 18 H 4.539943 2.363999 5.968418 4.951270 2.790615 19 H 4.851954 1.748642 4.763817 2.465677 1.102378 11 12 13 14 15 11 C 0.000000 12 H 2.783768 0.000000 13 H 4.691554 2.485917 0.000000 14 H 1.107807 2.496217 4.783241 0.000000 15 O 1.437318 3.758779 5.412322 1.998369 0.000000 16 S 2.725399 4.862878 5.902077 3.591175 1.700657 17 O 3.724729 6.180669 7.334089 4.548070 2.657735 18 H 1.105336 3.568771 5.455308 1.802545 2.086688 19 H 3.871175 5.557286 5.920891 4.966110 3.677958 16 17 18 19 16 S 0.000000 17 O 1.456948 0.000000 18 H 3.086652 3.744477 0.000000 19 H 2.451398 2.918600 3.850055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125524 0.7347850 0.6062656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1143704177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728381275270E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459196 0.000088544 0.001664262 2 6 0.000618944 -0.000283028 -0.000681549 3 6 -0.000017298 -0.000588156 -0.001852419 4 6 -0.000818699 -0.000417036 -0.002121509 5 6 -0.000342936 -0.000139980 -0.000487749 6 6 0.000998724 0.000203733 0.001966375 7 1 0.000095446 -0.000210246 -0.000058067 8 1 0.000188611 0.000045892 0.000293607 9 1 0.000062327 -0.000028000 -0.000083807 10 6 0.000420635 -0.001473719 -0.001191074 11 6 -0.000495053 -0.000090043 -0.001294736 12 1 -0.000057234 -0.000007438 -0.000055722 13 1 0.000121927 0.000043070 0.000355525 14 1 -0.000033958 -0.000028613 -0.000164097 15 8 -0.003232969 0.000541693 0.001465787 16 16 0.000678238 -0.001920795 0.000149523 17 8 0.000164277 0.004350848 0.002330097 18 1 0.000116901 0.000041748 -0.000069633 19 1 0.000072922 -0.000128475 -0.000164813 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350848 RMS 0.001090847 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005360794 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 = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 5.91506 # 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 2.814925 -1.115020 -0.369858 2 6 0 1.596603 -1.554333 0.153284 3 6 0 0.616717 -0.617285 0.504995 4 6 0 0.881962 0.763460 0.377147 5 6 0 2.123158 1.194518 -0.099750 6 6 0 3.078781 0.253382 -0.495545 7 1 0 -1.080502 -0.660115 1.855556 8 1 0 3.562101 -1.842748 -0.684975 9 1 0 1.401280 -2.618991 0.264027 10 6 0 -0.762827 -1.019257 0.859407 11 6 0 -0.272607 1.701224 0.598650 12 1 0 2.334896 2.258813 -0.193694 13 1 0 4.029189 0.587045 -0.908969 14 1 0 -0.052821 2.752239 0.325226 15 8 0 -1.317423 1.347751 -0.321043 16 16 0 -1.802638 -0.276151 -0.479855 17 8 0 -3.181384 -0.503112 -0.066670 18 1 0 -0.664084 1.671593 1.632237 19 1 0 -0.925826 -2.109218 0.889131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417690 1.400691 0.000000 4 C 2.796972 2.435774 1.411793 0.000000 5 C 2.425998 2.810244 2.432635 1.397787 0.000000 6 C 1.399264 2.426039 2.796587 2.418219 1.398430 7 H 4.509297 3.296095 2.169424 2.839635 4.186445 8 H 1.089568 2.156164 3.404860 3.886331 3.411456 9 H 2.159197 1.088077 2.163431 3.423955 3.898243 10 C 3.784254 2.520283 1.479977 2.473053 3.761608 11 C 4.289766 3.780337 2.484986 1.503826 2.546410 12 H 3.412362 3.899430 3.422316 2.161702 1.089212 13 H 2.159190 3.410478 3.885186 3.404446 2.157965 14 H 4.864442 4.614837 3.440100 2.198125 2.709609 15 O 4.810814 4.139882 2.878299 2.380369 3.451094 16 S 4.694432 3.686387 2.634308 3.003717 4.209421 17 O 6.035071 4.897204 3.842578 4.279247 5.569669 18 H 4.886420 4.207684 2.854836 2.188656 3.316037 19 H 4.070221 2.685519 2.180106 3.432565 4.603136 6 7 8 9 10 6 C 0.000000 7 H 4.864338 0.000000 8 H 2.159454 5.422793 0.000000 9 H 3.411962 3.539690 2.484412 0.000000 10 C 4.267723 1.105538 4.665646 2.756263 0.000000 11 C 3.811208 2.794357 5.377026 4.645227 2.776568 12 H 2.160147 4.938068 4.309314 4.987396 4.631486 13 H 1.088819 5.941965 2.484399 4.308189 5.354510 14 H 4.089606 3.878427 5.933133 5.564914 3.874744 15 O 4.533729 2.970731 5.841360 4.844450 2.702548 16 S 4.910081 2.474480 5.592559 4.038236 1.851225 17 O 6.320275 2.851895 6.903007 5.058371 2.640727 18 H 4.532970 2.379104 5.964956 4.954477 2.801373 19 H 4.851399 1.748657 4.763434 2.462934 1.102481 11 12 13 14 15 11 C 0.000000 12 H 2.781688 0.000000 13 H 4.692522 2.485368 0.000000 14 H 1.108015 2.492778 4.782688 0.000000 15 O 1.436112 3.766389 5.432365 1.997365 0.000000 16 S 2.722899 4.860773 5.910960 3.589033 1.702267 17 O 3.709816 6.170390 7.340999 4.531975 2.639081 18 H 1.105637 3.559878 5.446172 1.802697 2.084952 19 H 3.876924 5.557383 5.920740 4.971306 3.683545 16 17 18 19 16 S 0.000000 17 O 1.457112 0.000000 18 H 3.090460 3.735294 0.000000 19 H 2.450113 2.929278 3.862026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206127 0.7339718 0.6050263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0930096540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733955910132E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426500 0.000140690 0.001536837 2 6 0.000721888 -0.000212033 -0.000541039 3 6 0.000076226 -0.000549120 -0.001606606 4 6 -0.000555519 -0.000409197 -0.001784530 5 6 -0.000188606 -0.000124199 -0.000453766 6 6 0.000990776 0.000252949 0.001727108 7 1 0.000085599 -0.000179133 -0.000064308 8 1 0.000172918 0.000049952 0.000268665 9 1 0.000073929 -0.000021795 -0.000071181 10 6 0.000360409 -0.001213471 -0.001183496 11 6 -0.000326084 -0.000191698 -0.001111170 12 1 -0.000048206 -0.000007198 -0.000058645 13 1 0.000105998 0.000045143 0.000311076 14 1 -0.000025463 -0.000033739 -0.000137910 15 8 -0.002486987 0.000263313 0.001130217 16 16 -0.000389091 -0.001270068 0.000169716 17 8 -0.000156672 0.003541467 0.002096759 18 1 0.000103095 0.000021736 -0.000066635 19 1 0.000059290 -0.000103600 -0.000161092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541467 RMS 0.000909312 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006371528 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 = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.18388 # 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 2.824412 -1.113893 -0.359985 2 6 0 1.601418 -1.555707 0.150185 3 6 0 0.617270 -0.620681 0.494862 4 6 0 0.878823 0.760749 0.366194 5 6 0 2.122184 1.194048 -0.102491 6 6 0 3.085456 0.254983 -0.484761 7 1 0 -1.074349 -0.673353 1.851033 8 1 0 3.577282 -1.839958 -0.665224 9 1 0 1.407274 -2.620792 0.259029 10 6 0 -0.760564 -1.026690 0.851366 11 6 0 -0.274147 1.699718 0.591799 12 1 0 2.331396 2.258739 -0.198100 13 1 0 4.039845 0.590966 -0.887044 14 1 0 -0.054272 2.750016 0.314963 15 8 0 -1.328358 1.348604 -0.316336 16 16 0 -1.804449 -0.278638 -0.479457 17 8 0 -3.183245 -0.487278 -0.056383 18 1 0 -0.656858 1.672826 1.629029 19 1 0 -0.921516 -2.117158 0.876264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417746 1.400579 0.000000 4 C 2.797665 2.436138 1.411848 0.000000 5 C 2.426111 2.810017 2.432044 1.397627 0.000000 6 C 1.399119 2.425722 2.796139 2.418502 1.398523 7 H 4.503666 3.291072 2.168766 2.841878 4.185840 8 H 1.089567 2.156324 3.405013 3.887053 3.411623 9 H 2.159214 1.088092 2.163370 3.424261 3.898050 10 C 3.785105 2.520014 1.479987 2.473442 3.761881 11 C 4.292245 3.782930 2.487624 1.503962 2.545612 12 H 3.412318 3.899253 3.421913 2.161567 1.089256 13 H 2.159077 3.410276 3.884814 3.404629 2.157929 14 H 4.865405 4.616027 3.441646 2.197834 2.707816 15 O 4.828177 4.151656 2.884717 2.383919 3.460615 16 S 4.705133 3.691515 2.632681 2.999233 4.210624 17 O 6.047872 4.906853 3.842601 4.270426 5.565659 18 H 4.882746 4.208350 2.858305 2.187453 3.309148 19 H 4.070237 2.684700 2.180085 3.432745 4.602842 6 7 8 9 10 6 C 0.000000 7 H 4.860218 0.000000 8 H 2.159454 5.415735 0.000000 9 H 3.411686 3.533475 2.484528 0.000000 10 C 4.268464 1.105731 4.666729 2.755276 0.000000 11 C 3.812240 2.803116 5.379863 4.648088 2.781596 12 H 2.160050 4.939150 4.309264 4.987263 4.632023 13 H 1.088841 5.937217 2.484464 4.308051 5.355633 14 H 4.089332 3.888382 5.934376 5.566401 3.879443 15 O 4.550399 2.974948 5.861225 4.854980 2.707016 16 S 4.918938 2.473869 5.606716 4.043045 1.849424 17 O 6.327011 2.849615 6.921356 5.071907 2.642794 18 H 4.525848 2.393353 5.960804 4.957085 2.811209 19 H 4.851316 1.748744 4.763635 2.461278 1.102564 11 12 13 14 15 11 C 0.000000 12 H 2.779442 0.000000 13 H 4.693276 2.484936 0.000000 14 H 1.108200 2.489176 4.782062 0.000000 15 O 1.435044 3.773079 5.451361 1.996445 0.000000 16 S 2.720901 4.860315 5.922678 3.587055 1.703286 17 O 3.696748 6.162139 7.350214 4.517570 2.622716 18 H 1.105910 3.551247 5.436917 1.802836 2.083382 19 H 3.881823 5.557353 5.921005 4.975596 3.687726 16 17 18 19 16 S 0.000000 17 O 1.457258 0.000000 18 H 3.093685 3.726834 0.000000 19 H 2.449022 2.939687 3.873070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297276 0.7325477 0.6034150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0498054587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738712391390E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001347094 0.000171073 0.001421954 2 6 0.000760173 -0.000149433 -0.000415729 3 6 0.000122965 -0.000495355 -0.001431153 4 6 -0.000350725 -0.000380391 -0.001504398 5 6 -0.000055659 -0.000104600 -0.000382561 6 6 0.000947103 0.000276447 0.001508014 7 1 0.000076695 -0.000159678 -0.000070926 8 1 0.000154260 0.000052242 0.000247491 9 1 0.000079153 -0.000016011 -0.000056270 10 6 0.000296236 -0.001012128 -0.001193435 11 6 -0.000185739 -0.000240953 -0.000948428 12 1 -0.000036254 -0.000006741 -0.000051528 13 1 0.000091014 0.000044464 0.000268495 14 1 -0.000017090 -0.000033959 -0.000113733 15 8 -0.001834351 0.000092750 0.000801015 16 16 -0.001156334 -0.000755462 0.000197572 17 8 -0.000375874 0.002794379 0.001948371 18 1 0.000089143 0.000006916 -0.000061893 19 1 0.000048189 -0.000083560 -0.000162856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794379 RMS 0.000776917 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007322756 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 = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 6.45266 # 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 2.834619 -1.112432 -0.349493 2 6 0 1.607052 -1.556880 0.147480 3 6 0 0.618128 -0.624121 0.484400 4 6 0 0.876551 0.757903 0.355565 5 6 0 2.121965 1.193669 -0.105018 6 6 0 3.092743 0.256916 -0.473906 7 1 0 -1.068115 -0.687093 1.845465 8 1 0 3.593215 -1.836796 -0.644427 9 1 0 1.414376 -2.622422 0.254566 10 6 0 -0.758417 -1.033892 0.842016 11 6 0 -0.275011 1.697762 0.585040 12 1 0 2.328466 2.258779 -0.202280 13 1 0 4.050787 0.595263 -0.865390 14 1 0 -0.055231 2.747478 0.305296 15 8 0 -1.337532 1.348811 -0.312735 16 16 0 -1.808379 -0.280188 -0.478948 17 8 0 -3.186300 -0.473057 -0.045182 18 1 0 -0.649737 1.673080 1.625486 19 1 0 -0.917437 -2.124843 0.861211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417987 1.400544 0.000000 4 C 2.798087 2.436216 1.411868 0.000000 5 C 2.426056 2.809699 2.431728 1.397528 0.000000 6 C 1.399007 2.425541 2.796121 2.418784 1.398569 7 H 4.497787 3.285757 2.167920 2.844212 4.185482 8 H 1.089567 2.156459 3.405286 3.887507 3.411635 9 H 2.159177 1.088105 2.163340 3.424333 3.897760 10 C 3.786261 2.520186 1.480094 2.473921 3.762380 11 C 4.294222 3.785012 2.489773 1.504024 2.544756 12 H 3.412173 3.898977 3.421680 2.161452 1.089294 13 H 2.159036 3.410201 3.884840 3.404843 2.157918 14 H 4.866096 4.616880 3.442843 2.197533 2.706079 15 O 4.844163 4.162380 2.890068 2.387040 3.469198 16 S 4.718773 3.699665 2.633300 2.997148 4.214224 17 O 6.062415 4.918131 3.844080 4.264108 5.564102 18 H 4.878561 4.208353 2.861240 2.186276 3.302546 19 H 4.070468 2.684220 2.179934 3.432826 4.602617 6 7 8 9 10 6 C 0.000000 7 H 4.856271 0.000000 8 H 2.159439 5.408269 0.000000 9 H 3.411476 3.526928 2.484499 0.000000 10 C 4.269574 1.105935 4.668069 2.754915 0.000000 11 C 3.813026 2.811622 5.382180 4.650509 2.785974 12 H 2.159943 4.940464 4.309155 4.987022 4.632611 13 H 1.088847 5.932649 2.484574 4.307954 5.357035 14 H 4.088985 3.897990 5.935377 5.567598 3.883465 15 O 4.565692 2.979147 5.879658 4.864722 2.710368 16 S 4.930467 2.473148 5.623845 4.050957 1.848090 17 O 6.335854 2.847291 6.941232 5.086830 2.645046 18 H 4.518752 2.407041 5.956037 4.958964 2.820166 19 H 4.851479 1.748881 4.764021 2.460276 1.102646 11 12 13 14 15 11 C 0.000000 12 H 2.777176 0.000000 13 H 4.693802 2.484630 0.000000 14 H 1.108360 2.485654 4.781414 0.000000 15 O 1.434126 3.778860 5.468751 1.995627 0.000000 16 S 2.719481 4.861727 5.936799 3.585433 1.703808 17 O 3.685816 6.156318 7.361350 4.505360 2.609355 18 H 1.106145 3.543087 5.427806 1.802961 2.082046 19 H 3.886038 5.557251 5.921434 4.979151 3.690650 16 17 18 19 16 S 0.000000 17 O 1.457401 0.000000 18 H 3.096184 3.719031 0.000000 19 H 2.447969 2.949183 3.883298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395603 0.7306203 0.6014924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9873297834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742838683607E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001237960 0.000180997 0.001309073 2 6 0.000749663 -0.000098797 -0.000317565 3 6 0.000144235 -0.000434953 -0.001289759 4 6 -0.000200804 -0.000339305 -0.001268948 5 6 0.000046774 -0.000085738 -0.000293673 6 6 0.000883924 0.000277471 0.001323869 7 1 0.000068004 -0.000147431 -0.000077560 8 1 0.000134469 0.000052368 0.000226977 9 1 0.000078586 -0.000011138 -0.000043506 10 6 0.000239298 -0.000857666 -0.001202236 11 6 -0.000085133 -0.000256679 -0.000814437 12 1 -0.000024396 -0.000005896 -0.000040077 13 1 0.000078554 0.000041846 0.000231445 14 1 -0.000010353 -0.000031329 -0.000093257 15 8 -0.001311749 -0.000003728 0.000496030 16 16 -0.001649499 -0.000364589 0.000203464 17 8 -0.000493847 0.002154791 0.001872666 18 1 0.000074565 -0.000003434 -0.000056235 19 1 0.000039747 -0.000066790 -0.000166269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154791 RMS 0.000685140 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008099713 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 = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 6.72146 # 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 2.845134 -1.110752 -0.338643 2 6 0 1.613168 -1.557842 0.145145 3 6 0 0.619186 -0.627458 0.473740 4 6 0 0.875058 0.755076 0.345450 5 6 0 2.122481 1.193391 -0.107080 6 6 0 3.100378 0.259050 -0.463086 7 1 0 -1.062027 -0.701437 1.838888 8 1 0 3.609312 -1.833427 -0.623114 9 1 0 1.422112 -2.623845 0.250649 10 6 0 -0.756431 -1.040838 0.831426 11 6 0 -0.275320 1.695529 0.578429 12 1 0 2.326316 2.258917 -0.205737 13 1 0 4.061740 0.599714 -0.844280 14 1 0 -0.055745 2.744815 0.296388 15 8 0 -1.344873 1.348567 -0.310509 16 16 0 -1.814078 -0.280847 -0.478400 17 8 0 -3.190160 -0.460750 -0.032873 18 1 0 -0.643093 1.672465 1.621597 19 1 0 -0.913596 -2.132250 0.843949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418343 1.400568 0.000000 4 C 2.798302 2.436087 1.411853 0.000000 5 C 2.425886 2.809324 2.431613 1.397487 0.000000 6 C 1.398925 2.425456 2.796400 2.419054 1.398576 7 H 4.491669 3.280071 2.166929 2.846768 4.185483 8 H 1.089565 2.156562 3.405628 3.887751 3.411537 9 H 2.159098 1.088115 2.163335 3.424231 3.897406 10 C 3.787508 2.520570 1.480251 2.474517 3.763072 11 C 4.295750 3.786627 2.491459 1.504028 2.543918 12 H 3.411965 3.898634 3.421570 2.161365 1.089324 13 H 2.159049 3.410207 3.885139 3.405075 2.157925 14 H 4.866596 4.617467 3.443720 2.197239 2.704509 15 O 4.858518 4.171911 2.894348 2.389688 3.476782 16 S 4.734609 3.710194 2.635807 2.997218 4.219923 17 O 6.077892 4.930240 3.846501 4.259972 5.564697 18 H 4.874070 4.207792 2.863664 2.185163 3.296397 19 H 4.070631 2.683805 2.179651 3.432847 4.602403 6 7 8 9 10 6 C 0.000000 7 H 4.852550 0.000000 8 H 2.159417 5.400395 0.000000 9 H 3.411316 3.519815 2.484365 0.000000 10 C 4.270883 1.106147 4.669432 2.754861 0.000000 11 C 3.813602 2.820126 5.384014 4.652494 2.789835 12 H 2.159830 4.942172 4.309009 4.986706 4.633295 13 H 1.088842 5.928354 2.484709 4.307881 5.358560 14 H 4.088635 3.907501 5.936196 5.568542 3.886951 15 O 4.579365 2.983694 5.896334 4.873516 2.712846 16 S 4.944046 2.472307 5.643102 4.061290 1.847119 17 O 6.346185 2.844357 6.961713 5.102197 2.646990 18 H 4.511897 2.420359 5.950879 4.960126 2.828291 19 H 4.851664 1.749046 4.764270 2.459512 1.102742 11 12 13 14 15 11 C 0.000000 12 H 2.775038 0.000000 13 H 4.694145 2.484429 0.000000 14 H 1.108495 2.482427 4.780822 0.000000 15 O 1.433366 3.783827 5.484264 1.994915 0.000000 16 S 2.718588 4.864937 5.952687 3.584223 1.703916 17 O 3.676890 6.152884 7.373806 4.495399 2.599191 18 H 1.106340 3.535600 5.419114 1.803078 2.080971 19 H 3.889703 5.557088 5.921800 4.982117 3.692541 16 17 18 19 16 S 0.000000 17 O 1.457554 0.000000 18 H 3.097842 3.711527 0.000000 19 H 2.446869 2.957275 3.892785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497336 0.7283428 0.5993564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9105625309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 0.000113 -0.000055 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) = -0.746492977124E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-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 0.001114922 0.000177158 0.001195274 2 6 0.000706872 -0.000061194 -0.000249582 3 6 0.000150571 -0.000375525 -0.001167099 4 6 -0.000098596 -0.000294657 -0.001071987 5 6 0.000116735 -0.000068931 -0.000200554 6 6 0.000812316 0.000264146 0.001178182 7 1 0.000059563 -0.000138856 -0.000083373 8 1 0.000115601 0.000050404 0.000206020 9 1 0.000073980 -0.000007398 -0.000034573 10 6 0.000192564 -0.000739252 -0.001199002 11 6 -0.000023305 -0.000252759 -0.000710547 12 1 -0.000014364 -0.000004714 -0.000027528 13 1 0.000068616 0.000038226 0.000201492 14 1 -0.000005634 -0.000027517 -0.000076955 15 8 -0.000919432 -0.000055805 0.000228133 16 16 -0.001918743 -0.000087261 0.000186915 17 8 -0.000525122 0.001646502 0.001844266 18 1 0.000059913 -0.000010113 -0.000050644 19 1 0.000033543 -0.000052454 -0.000168436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918743 RMS 0.000621369 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008689163 at pt 36 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 = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 6.99034 # 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 2.855586 -1.108956 -0.327722 2 6 0 1.619447 -1.558614 0.143070 3 6 0 0.620356 -0.630599 0.463047 4 6 0 0.874185 0.752375 0.335984 5 6 0 2.123621 1.193212 -0.108495 6 6 0 3.108119 0.261279 -0.452332 7 1 0 -1.056274 -0.716336 1.831416 8 1 0 3.625062 -1.829989 -0.601871 9 1 0 1.430021 -2.625062 0.247101 10 6 0 -0.754614 -1.047518 0.819802 11 6 0 -0.275267 1.693158 0.571962 12 1 0 2.324984 2.259138 -0.208149 13 1 0 4.072501 0.604158 -0.823756 14 1 0 -0.055935 2.742160 0.288245 15 8 0 -1.350529 1.348014 -0.309789 16 16 0 -1.821078 -0.280754 -0.477886 17 8 0 -3.194383 -0.450312 -0.019360 18 1 0 -0.637251 1.671152 1.617342 19 1 0 -0.909983 -2.139361 0.824755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418758 1.400635 0.000000 4 C 2.798394 2.435838 1.411805 0.000000 5 C 2.425657 2.808919 2.431615 1.397494 0.000000 6 C 1.398872 2.425419 2.796842 2.419314 1.398557 7 H 4.485385 3.274053 2.165843 2.849579 4.185852 8 H 1.089559 2.156635 3.406001 3.887866 3.411376 9 H 2.158989 1.088124 2.163347 3.424023 3.897017 10 C 3.788685 2.520982 1.480419 2.475214 3.763887 11 C 4.296919 3.787863 2.492759 1.503993 2.543153 12 H 3.411729 3.898253 3.421526 2.161304 1.089347 13 H 2.159094 3.410250 3.885587 3.405318 2.157942 14 H 4.866977 4.617861 3.444333 2.196963 2.703166 15 O 4.871184 4.180230 2.897684 2.391894 3.483418 16 S 4.751806 3.722328 2.639763 2.999030 4.227254 17 O 6.093523 4.942436 3.849345 4.257460 5.566891 18 H 4.869516 4.206847 2.865665 2.184141 3.290799 19 H 4.070558 2.683277 2.179251 3.432825 4.602146 6 7 8 9 10 6 C 0.000000 7 H 4.849062 0.000000 8 H 2.159396 5.392218 0.000000 9 H 3.411185 3.512115 2.484170 0.000000 10 C 4.272234 1.106365 4.670651 2.754861 0.000000 11 C 3.814021 2.828756 5.385444 4.654091 2.793296 12 H 2.159715 4.944308 4.308849 4.986344 4.634068 13 H 1.088831 5.924354 2.484855 4.307817 5.360070 14 H 4.088333 3.917047 5.936884 5.569275 3.890034 15 O 4.591390 2.988794 5.911135 4.881282 2.714712 16 S 4.958976 2.471342 5.663563 4.073209 1.846419 17 O 6.357307 2.840361 6.981952 5.117192 2.648267 18 H 4.505452 2.433415 5.945604 4.960709 2.835668 19 H 4.851718 1.749219 4.764200 2.458700 1.102853 11 12 13 14 15 11 C 0.000000 12 H 2.773123 0.000000 13 H 4.694361 2.484300 0.000000 14 H 1.108606 2.479615 4.780333 0.000000 15 O 1.432759 3.788123 5.497885 1.994307 0.000000 16 S 2.718096 4.869666 5.969671 3.583392 1.703690 17 O 3.669518 6.151437 7.386918 4.487354 2.591934 18 H 1.106498 3.528879 5.411026 1.803188 2.080148 19 H 3.892938 5.556860 5.921961 4.984625 3.693651 16 17 18 19 16 S 0.000000 17 O 1.457725 0.000000 18 H 3.098607 3.703825 0.000000 19 H 2.445687 2.963765 3.901613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599317 0.7258753 0.5971147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8256518506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 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) = -0.749791779585E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-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 0.000990225 0.000166758 0.001082244 2 6 0.000646825 -0.000035083 -0.000208871 3 6 0.000147421 -0.000321818 -0.001058122 4 6 -0.000033641 -0.000252435 -0.000908342 5 6 0.000158545 -0.000054076 -0.000111280 6 6 0.000739046 0.000245045 0.001066172 7 1 0.000051768 -0.000131793 -0.000087573 8 1 0.000098899 0.000046931 0.000184911 9 1 0.000067248 -0.000004740 -0.000029492 10 6 0.000155546 -0.000648078 -0.001179412 11 6 0.000007993 -0.000238764 -0.000632995 12 1 -0.000006736 -0.000003365 -0.000015413 13 1 0.000060426 0.000034387 0.000178350 14 1 -0.000002726 -0.000023638 -0.000064525 15 8 -0.000634801 -0.000085697 0.000002308 16 16 -0.002026909 0.000092219 0.000160313 17 8 -0.000494194 0.001268444 0.001835616 18 1 0.000046026 -0.000013977 -0.000045942 19 1 0.000029039 -0.000040322 -0.000167948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026909 RMS 0.000574085 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009175654 at pt 36 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 7.25931 # 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 2.865715 -1.107113 -0.316972 2 6 0 1.625645 -1.559228 0.141104 3 6 0 0.621571 -0.633511 0.452450 4 6 0 0.873758 0.749855 0.327221 5 6 0 2.125234 1.193128 -0.109159 6 6 0 3.115786 0.263539 -0.441616 7 1 0 -1.050949 -0.731672 1.823210 8 1 0 3.640124 -1.826562 -0.581177 9 1 0 1.437760 -2.626100 0.243652 10 6 0 -0.752957 -1.053951 0.807399 11 6 0 -0.275038 1.690746 0.565593 12 1 0 2.324390 2.259438 -0.209340 13 1 0 4.082947 0.608519 -0.803710 14 1 0 -0.055938 2.739587 0.280753 15 8 0 -1.354739 1.347229 -0.310585 16 16 0 -1.828938 -0.280104 -0.477446 17 8 0 -3.198592 -0.441442 -0.004655 18 1 0 -0.632425 1.669331 1.612700 19 1 0 -0.906568 -2.146176 0.804051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419193 1.400733 0.000000 4 C 2.798430 2.435536 1.411729 0.000000 5 C 2.425409 2.808502 2.431669 1.397538 0.000000 6 C 1.398841 2.425399 2.797349 2.419567 1.398520 7 H 4.479017 3.267795 2.164704 2.852613 4.186531 8 H 1.089550 2.156684 3.406379 3.887916 3.411190 9 H 2.158860 1.088133 2.163371 3.423763 3.896614 10 C 3.789700 2.521309 1.480570 2.475982 3.764761 11 C 4.297822 3.788815 2.493768 1.503938 2.542483 12 H 3.411492 3.897853 3.421507 2.161267 1.089365 13 H 2.159157 3.410298 3.886090 3.405565 2.157964 14 H 4.867282 4.618120 3.444748 2.196709 2.702051 15 O 4.882220 4.187386 2.900233 2.393711 3.489202 16 S 4.769639 3.735358 2.644730 3.002143 4.235743 17 O 6.108722 4.954186 3.852205 4.255980 5.570087 18 H 4.865106 4.205718 2.867362 2.183226 3.285765 19 H 4.070192 2.682556 2.178758 3.432771 4.601818 6 7 8 9 10 6 C 0.000000 7 H 4.845778 0.000000 8 H 2.159381 5.383868 0.000000 9 H 3.411067 3.503931 2.483951 0.000000 10 C 4.273523 1.106588 4.671642 2.754760 0.000000 11 C 3.814326 2.837560 5.386561 4.655371 2.796469 12 H 2.159600 4.946808 4.308690 4.985959 4.634908 13 H 1.088817 5.920617 2.485001 4.307753 5.361478 14 H 4.088088 3.926686 5.937467 5.569839 3.892830 15 O 4.601864 2.994529 5.924089 4.888003 2.716192 16 S 4.974648 2.470263 5.684446 4.085950 1.845914 17 O 6.368619 2.835083 7.001355 5.131291 2.648722 18 H 4.499506 2.446281 5.940458 4.960915 2.842412 19 H 4.851571 1.749387 4.763761 2.457691 1.102979 11 12 13 14 15 11 C 0.000000 12 H 2.771455 0.000000 13 H 4.694491 2.484216 0.000000 14 H 1.108696 2.477236 4.779945 0.000000 15 O 1.432287 3.791882 5.509745 1.993797 0.000000 16 S 2.717864 4.875581 5.987192 3.582866 1.703209 17 O 3.663138 6.151421 7.400116 4.480701 2.587031 18 H 1.106624 3.522898 5.403618 1.803294 2.079546 19 H 3.895852 5.556571 5.921866 4.986792 3.694205 16 17 18 19 16 S 0.000000 17 O 1.457915 0.000000 18 H 3.098491 3.695459 0.000000 19 H 2.444427 2.968754 3.909880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699477 0.7233499 0.5948586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7382553027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 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) = -0.752813076738E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871712 0.000154902 0.000972762 2 6 0.000580849 -0.000017539 -0.000189522 3 6 0.000138428 -0.000275716 -0.000961069 4 6 0.000005210 -0.000215414 -0.000772355 5 6 0.000179186 -0.000040713 -0.000029905 6 6 0.000668087 0.000225906 0.000979777 7 1 0.000044965 -0.000125223 -0.000089835 8 1 0.000084665 0.000042737 0.000164383 9 1 0.000059866 -0.000002934 -0.000027509 10 6 0.000126619 -0.000577088 -0.001144086 11 6 0.000018725 -0.000220817 -0.000575699 12 1 -0.000001375 -0.000002032 -0.000004353 13 1 0.000053288 0.000030821 0.000160731 14 1 -0.000001208 -0.000020242 -0.000055288 15 8 -0.000429303 -0.000107026 -0.000183047 16 16 -0.002031799 0.000194117 0.000135743 17 8 -0.000427168 0.001002427 0.001826371 18 1 0.000033494 -0.000015837 -0.000042440 19 1 0.000025758 -0.000030327 -0.000164658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031799 RMS 0.000535802 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009655108 at pt 36 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 7.52836 # 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 2.875371 -1.105253 -0.306565 2 6 0 1.631609 -1.559712 0.139098 3 6 0 0.622780 -0.636197 0.442028 4 6 0 0.873626 0.747527 0.319166 5 6 0 2.127178 1.193141 -0.109023 6 6 0 3.123262 0.265811 -0.430892 7 1 0 -1.046064 -0.747319 1.814447 8 1 0 3.654323 -1.823174 -0.561357 9 1 0 1.445121 -2.626991 0.240033 10 6 0 -0.751440 -1.060174 0.794469 11 6 0 -0.274784 1.688349 0.559265 12 1 0 2.324407 2.259820 -0.209229 13 1 0 4.093016 0.612789 -0.783985 14 1 0 -0.055869 2.737123 0.273756 15 8 0 -1.357741 1.346228 -0.312844 16 16 0 -1.837306 -0.279095 -0.477080 17 8 0 -3.202531 -0.433738 0.011144 18 1 0 -0.628719 1.667173 1.607653 19 1 0 -0.903313 -2.152716 0.782269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419622 1.400851 0.000000 4 C 2.798449 2.435224 1.411634 0.000000 5 C 2.425165 2.808087 2.431738 1.397608 0.000000 6 C 1.398829 2.425376 2.797860 2.419814 1.398472 7 H 4.472634 3.261397 2.163544 2.855808 4.187431 8 H 1.089539 2.156715 3.406751 3.887943 3.411002 9 H 2.158720 1.088141 2.163402 3.423484 3.896210 10 C 3.790523 2.521502 1.480693 2.476800 3.765656 11 C 4.298528 3.789561 2.494570 1.503875 2.541901 12 H 3.411268 3.897451 3.421488 2.161248 1.089378 13 H 2.159226 3.410332 3.886594 3.405813 2.157985 14 H 4.867524 4.618280 3.445021 2.196478 2.701129 15 O 4.891731 4.193442 2.902120 2.395178 3.494229 16 S 4.787582 3.748737 2.650340 3.006179 4.245006 17 O 6.123134 4.965190 3.854822 4.255035 5.573776 18 H 4.860989 4.204583 2.868875 2.182427 3.281257 19 H 4.069545 2.681633 2.178200 3.432695 4.601417 6 7 8 9 10 6 C 0.000000 7 H 4.842650 0.000000 8 H 2.159376 5.375458 0.000000 9 H 3.410953 3.495419 2.483731 0.000000 10 C 4.274700 1.106814 4.672384 2.754486 0.000000 11 C 3.814543 2.846547 5.387436 4.656409 2.799447 12 H 2.159485 4.949567 4.308539 4.985569 4.635796 13 H 1.088803 5.917084 2.485142 4.307683 5.362748 14 H 4.087883 3.936439 5.937950 5.570263 3.895437 15 O 4.610924 3.000907 5.935288 4.893688 2.717446 16 S 4.990620 2.469087 5.705197 4.098927 1.845543 17 O 6.379688 2.828531 7.019597 5.144262 2.648372 18 H 4.494090 2.459006 5.935619 4.960952 2.848640 19 H 4.851221 1.749546 4.762980 2.456441 1.103115 11 12 13 14 15 11 C 0.000000 12 H 2.770010 0.000000 13 H 4.694552 2.484156 0.000000 14 H 1.108768 2.475239 4.779629 0.000000 15 O 1.431927 3.795207 5.520023 1.993378 0.000000 16 S 2.717779 4.882385 6.004862 3.582575 1.702537 17 O 3.657239 6.152306 7.412992 4.474909 2.583892 18 H 1.106723 3.517562 5.396891 1.803394 2.079131 19 H 3.898534 5.556233 5.921526 4.988715 3.694373 16 17 18 19 16 S 0.000000 17 O 1.458121 0.000000 18 H 3.097540 3.686079 0.000000 19 H 2.443105 2.972529 3.917680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796726 0.7208576 0.5926526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6526156200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 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) = -0.755607552782E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763428 0.000144247 0.000869009 2 6 0.000516098 -0.000005749 -0.000185021 3 6 0.000126381 -0.000237138 -0.000874687 4 6 0.000027177 -0.000184179 -0.000658530 5 6 0.000185434 -0.000028542 0.000042012 6 6 0.000601661 0.000209343 0.000911277 7 1 0.000039282 -0.000118787 -0.000090298 8 1 0.000072710 0.000038445 0.000145027 9 1 0.000052735 -0.000001686 -0.000027675 10 6 0.000104035 -0.000520810 -0.001096339 11 6 0.000017237 -0.000202498 -0.000532646 12 1 0.000002140 -0.000000833 0.000005453 13 1 0.000046821 0.000027726 0.000147154 14 1 -0.000000653 -0.000017483 -0.000048485 15 8 -0.000278762 -0.000126599 -0.000332757 16 16 -0.001976688 0.000239327 0.000119660 17 8 -0.000344908 0.000823891 0.001805978 18 1 0.000022547 -0.000016388 -0.000040052 19 1 0.000023323 -0.000022286 -0.000159080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976688 RMS 0.000502645 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010187037 at pt 71 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 7.79747 # 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 2.884484 -1.103380 -0.296612 2 6 0 1.637259 -1.560090 0.136929 3 6 0 0.623950 -0.638681 0.431822 4 6 0 0.873679 0.745384 0.311796 5 6 0 2.129337 1.193254 -0.108076 6 6 0 3.130479 0.268099 -0.420122 7 1 0 -1.041580 -0.763170 1.805288 8 1 0 3.667594 -1.819823 -0.542613 9 1 0 1.452008 -2.627765 0.236023 10 6 0 -0.750040 -1.066228 0.781226 11 6 0 -0.274603 1.685991 0.552929 12 1 0 2.324900 2.260296 -0.207792 13 1 0 4.102681 0.616995 -0.764439 14 1 0 -0.055817 2.734765 0.267104 15 8 0 -1.359729 1.344993 -0.316478 16 16 0 -1.845940 -0.277899 -0.476762 17 8 0 -3.206053 -0.426798 0.027894 18 1 0 -0.626163 1.664810 1.602195 19 1 0 -0.900177 -2.159012 0.759792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420036 1.400983 0.000000 4 C 2.798468 2.434922 1.411526 0.000000 5 C 2.424937 2.807681 2.431802 1.397697 0.000000 6 C 1.398829 2.425343 2.798347 2.420052 1.398417 7 H 4.466285 3.254947 2.162382 2.859102 4.188468 8 H 1.089527 2.156733 3.407109 3.887964 3.410820 9 H 2.158573 1.088149 2.163441 3.423206 3.895814 10 C 3.791158 2.521550 1.480786 2.477653 3.766553 11 C 4.299086 3.790161 2.495228 1.503808 2.541386 12 H 3.411061 3.897054 3.421462 2.161244 1.089388 13 H 2.159295 3.410348 3.887073 3.406057 2.158003 14 H 4.867700 4.618358 3.445193 2.196269 2.700354 15 O 4.899823 4.198455 2.903428 2.396324 3.498576 16 S 4.805287 3.762088 2.656321 3.010856 4.254767 17 O 6.136587 4.975330 3.857068 4.254271 5.577583 18 H 4.857261 4.203578 2.870301 2.181743 3.277220 19 H 4.068662 2.680531 2.177598 3.432605 4.600960 6 7 8 9 10 6 C 0.000000 7 H 4.839632 0.000000 8 H 2.159379 5.367073 0.000000 9 H 3.410839 3.486731 2.483519 0.000000 10 C 4.275756 1.107043 4.672895 2.754027 0.000000 11 C 3.814686 2.855704 5.388123 4.657265 2.802297 12 H 2.159372 4.952476 4.308399 4.985183 4.636720 13 H 1.088788 5.913694 2.485274 4.307605 5.363881 14 H 4.087689 3.946300 5.938325 5.570569 3.897924 15 O 4.618702 3.007900 5.944844 4.898360 2.718577 16 S 5.006602 2.467840 5.725462 4.111739 1.845262 17 O 6.390245 2.820855 7.036549 5.156074 2.647334 18 H 4.489201 2.471620 5.931208 4.960991 2.854454 19 H 4.850696 1.749695 4.761916 2.454962 1.103258 11 12 13 14 15 11 C 0.000000 12 H 2.768744 0.000000 13 H 4.694554 2.484109 0.000000 14 H 1.108824 2.473552 4.779345 0.000000 15 O 1.431658 3.798168 5.528885 1.993043 0.000000 16 S 2.717761 4.889855 6.022432 3.582461 1.701726 17 O 3.651429 6.153655 7.425287 4.469529 2.582005 18 H 1.106798 3.512753 5.390811 1.803487 2.078872 19 H 3.901049 5.555864 5.920987 4.990465 3.694265 16 17 18 19 16 S 0.000000 17 O 1.458340 0.000000 18 H 3.095810 3.675470 0.000000 19 H 2.441745 2.975449 3.925092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890613 0.7184526 0.5905366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5714776135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 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) = -0.758209352982E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666851 0.000135653 0.000772378 2 6 0.000456364 0.000002384 -0.000189653 3 6 0.000113195 -0.000205084 -0.000797711 4 6 0.000038747 -0.000158308 -0.000562329 5 6 0.000182590 -0.000017444 0.000104225 6 6 0.000540755 0.000195897 0.000854756 7 1 0.000034663 -0.000112414 -0.000089322 8 1 0.000062707 0.000034415 0.000127174 9 1 0.000046294 -0.000000759 -0.000029133 10 6 0.000086270 -0.000475187 -0.001040318 11 6 0.000009248 -0.000185610 -0.000499106 12 1 0.000004261 0.000000162 0.000013977 13 1 0.000040890 0.000025111 0.000136367 14 1 -0.000000720 -0.000015323 -0.000043432 15 8 -0.000165984 -0.000146884 -0.000452192 16 16 -0.001890050 0.000246355 0.000113337 17 8 -0.000260728 0.000709099 0.001771438 18 1 0.000013189 -0.000016154 -0.000038525 19 1 0.000021457 -0.000015911 -0.000151929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890050 RMS 0.000472883 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010786642 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 8.06660 # 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 2.893033 -1.101488 -0.287185 2 6 0 1.642560 -1.560378 0.134507 3 6 0 0.625062 -0.640989 0.421854 4 6 0 0.873838 0.743406 0.305081 5 6 0 2.131621 1.193471 -0.106329 6 6 0 3.137402 0.270420 -0.409282 7 1 0 -1.037438 -0.779135 1.795875 8 1 0 3.679939 -1.816495 -0.525061 9 1 0 1.458392 -2.628444 0.231463 10 6 0 -0.748739 -1.072146 0.767841 11 6 0 -0.274561 1.683679 0.546550 12 1 0 2.325751 2.260876 -0.205045 13 1 0 4.111935 0.621173 -0.744971 14 1 0 -0.055843 2.732498 0.260675 15 8 0 -1.360854 1.343493 -0.321391 16 16 0 -1.854676 -0.276653 -0.476457 17 8 0 -3.209084 -0.420284 0.045431 18 1 0 -0.624743 1.662339 1.596332 19 1 0 -0.897124 -2.165090 0.736926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420431 1.401123 0.000000 4 C 2.798492 2.434635 1.411409 0.000000 5 C 2.424726 2.807288 2.431860 1.397797 0.000000 6 C 1.398840 2.425299 2.798804 2.420280 1.398357 7 H 4.460006 3.248519 2.161232 2.862442 4.189569 8 H 1.089514 2.156742 3.407452 3.887985 3.410648 9 H 2.158422 1.088156 2.163484 3.422936 3.895430 10 C 3.791628 2.521467 1.480856 2.478534 3.767449 11 C 4.299526 3.790651 2.495787 1.503743 2.540919 12 H 3.410871 3.896668 3.421427 2.161249 1.089396 13 H 2.159364 3.410346 3.887521 3.406292 2.158016 14 H 4.867799 4.618363 3.445291 2.196080 2.699684 15 O 4.906593 4.202476 2.904211 2.397169 3.502305 16 S 4.822542 3.775167 2.662481 3.015976 4.264836 17 O 6.149024 4.984596 3.858896 4.253450 5.581251 18 H 4.853980 4.202797 2.871713 2.181172 3.273597 19 H 4.067597 2.679288 2.176971 3.432513 4.600468 6 7 8 9 10 6 C 0.000000 7 H 4.836690 0.000000 8 H 2.159389 5.358778 0.000000 9 H 3.410724 3.478002 2.483317 0.000000 10 C 4.276704 1.107274 4.673204 2.753396 0.000000 11 C 3.814762 2.865003 5.388658 4.657983 2.805064 12 H 2.159260 4.955440 4.308269 4.984807 4.637676 13 H 1.088774 5.910398 2.485398 4.307520 5.364894 14 H 4.087479 3.956253 5.938584 5.570768 3.900339 15 O 4.625313 3.015453 5.952864 4.902048 2.719637 16 S 5.022414 2.466547 5.745036 4.124135 1.845043 17 O 6.400134 2.812271 7.052198 5.166808 2.645770 18 H 4.484826 2.484136 5.927300 4.961163 2.859927 19 H 4.850042 1.749837 4.760634 2.453293 1.103403 11 12 13 14 15 11 C 0.000000 12 H 2.767612 0.000000 13 H 4.694497 2.484069 0.000000 14 H 1.108866 2.472107 4.779058 0.000000 15 O 1.431461 3.800814 5.536478 1.992785 0.000000 16 S 2.717758 4.897825 6.039755 3.582479 1.700817 17 O 3.645436 6.155141 7.436847 4.464224 2.580973 18 H 1.106854 3.508365 5.385337 1.803571 2.078746 19 H 3.903440 5.555484 5.920300 4.992087 3.693945 16 17 18 19 16 S 0.000000 17 O 1.458567 0.000000 18 H 3.093361 3.663527 0.000000 19 H 2.440368 2.977863 3.932172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981023 0.7161633 0.5885334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4964155213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 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) = -0.760643254344E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582002 0.000129146 0.000683586 2 6 0.000403068 0.000008184 -0.000198943 3 6 0.000100122 -0.000178439 -0.000728966 4 6 0.000044030 -0.000136958 -0.000480356 5 6 0.000174216 -0.000007468 0.000157060 6 6 0.000485620 0.000185003 0.000806149 7 1 0.000030939 -0.000106162 -0.000087302 8 1 0.000054351 0.000030790 0.000110964 9 1 0.000040703 0.000000022 -0.000031198 10 6 0.000072065 -0.000437321 -0.000979955 11 6 -0.000001693 -0.000170807 -0.000471807 12 1 0.000005373 0.000000932 0.000021275 13 1 0.000035444 0.000022893 0.000127458 14 1 -0.000001153 -0.000013668 -0.000039610 15 8 -0.000079839 -0.000167995 -0.000545931 16 16 -0.001788982 0.000229873 0.000115028 17 8 -0.000181544 0.000638361 0.001724050 18 1 0.000005307 -0.000015493 -0.000037617 19 1 0.000019973 -0.000010895 -0.000143882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788982 RMS 0.000445777 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 15 Maximum DWI gradient std dev = 0.011435281 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.33575 # 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 2.901025 -1.099568 -0.278323 2 6 0 1.647509 -1.560585 0.131777 3 6 0 0.626106 -0.643148 0.412135 4 6 0 0.874051 0.741573 0.298987 5 6 0 2.133965 1.193794 -0.103810 6 6 0 3.144015 0.272785 -0.398365 7 1 0 -1.033581 -0.795145 1.786317 8 1 0 3.691391 -1.813174 -0.508757 9 1 0 1.464284 -2.629043 0.226258 10 6 0 -0.747521 -1.077958 0.754448 11 6 0 -0.274694 1.681409 0.540108 12 1 0 2.326859 2.261566 -0.201028 13 1 0 4.120776 0.625354 -0.725526 14 1 0 -0.055990 2.730303 0.254374 15 8 0 -1.361236 1.341696 -0.327477 16 16 0 -1.863408 -0.275454 -0.476131 17 8 0 -3.211596 -0.413931 0.063598 18 1 0 -0.624414 1.659825 1.590079 19 1 0 -0.894127 -2.170973 0.713908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420808 1.401270 0.000000 4 C 2.798519 2.434364 1.411287 0.000000 5 C 2.424529 2.806910 2.431912 1.397903 0.000000 6 C 1.398859 2.425247 2.799234 2.420495 1.398292 7 H 4.453823 3.242167 2.160102 2.865783 4.190681 8 H 1.089501 2.156743 3.407782 3.888006 3.410485 9 H 2.158269 1.088164 2.163532 3.422676 3.895061 10 C 3.791962 2.521273 1.480908 2.479442 3.768345 11 C 4.299867 3.791059 2.496274 1.503678 2.540480 12 H 3.410697 3.896295 3.421388 2.161260 1.089402 13 H 2.159430 3.410329 3.887941 3.406517 2.158024 14 H 4.867814 4.618296 3.445332 2.195909 2.699085 15 O 4.912133 4.205556 2.904507 2.397731 3.505472 16 S 4.839226 3.787830 2.668688 3.021396 4.275080 17 O 6.160450 4.993032 3.860308 4.252424 5.584607 18 H 4.851175 4.202300 2.873158 2.180712 3.270337 19 H 4.066400 2.677940 2.176333 3.432424 4.599963 6 7 8 9 10 6 C 0.000000 7 H 4.833800 0.000000 8 H 2.159405 5.350618 0.000000 9 H 3.410609 3.469336 2.483123 0.000000 10 C 4.277562 1.107505 4.673347 2.752622 0.000000 11 C 3.814777 2.874416 5.389069 4.658599 2.807778 12 H 2.159151 4.958385 4.308149 4.984442 4.638660 13 H 1.088761 5.907162 2.485513 4.307429 5.365809 14 H 4.087236 3.966272 5.938722 5.570872 3.902710 15 O 4.630862 3.023503 5.959455 4.904789 2.720650 16 S 5.037946 2.465231 5.763804 4.135972 1.844869 17 O 6.409273 2.803005 7.066591 5.176585 2.643837 18 H 4.480943 2.496559 5.923935 4.961558 2.865116 19 H 4.849298 1.749975 4.759192 2.451475 1.103548 11 12 13 14 15 11 C 0.000000 12 H 2.766576 0.000000 13 H 4.694383 2.484033 0.000000 14 H 1.108897 2.470846 4.778743 0.000000 15 O 1.431322 3.803182 5.542927 1.992598 0.000000 16 S 2.717732 4.906169 6.056741 3.582593 1.699838 17 O 3.639081 6.156525 7.447584 4.458750 2.580504 18 H 1.106891 3.504308 5.380426 1.803645 2.078734 19 H 3.905733 5.555111 5.919516 4.993611 3.693443 16 17 18 19 16 S 0.000000 17 O 1.458799 0.000000 18 H 3.090248 3.650222 0.000000 19 H 2.438994 2.980061 3.938964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067982 0.7140025 0.5866545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4282133700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 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) = -0.762928599532E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508136 0.000124260 0.000603041 2 6 0.000356462 0.000012451 -0.000209742 3 6 0.000087782 -0.000156149 -0.000667436 4 6 0.000045462 -0.000119358 -0.000410209 5 6 0.000162665 0.000001276 0.000201019 6 6 0.000435972 0.000175884 0.000762879 7 1 0.000027926 -0.000100104 -0.000084597 8 1 0.000047358 0.000027612 0.000096433 9 1 0.000035948 0.000000745 -0.000033399 10 6 0.000060508 -0.000405227 -0.000918431 11 6 -0.000013543 -0.000158118 -0.000448647 12 1 0.000005767 0.000001454 0.000027398 13 1 0.000030477 0.000020972 0.000119811 14 1 -0.000001785 -0.000012411 -0.000036648 15 8 -0.000013303 -0.000189044 -0.000617648 16 16 -0.001683299 0.000200814 0.000122104 17 8 -0.000110044 0.000596512 0.001666692 18 1 -0.000001227 -0.000014619 -0.000037139 19 1 0.000018737 -0.000006951 -0.000135480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683299 RMS 0.000420971 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012114097 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.60492 # 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 2.908483 -1.097612 -0.270042 2 6 0 1.652118 -1.560720 0.128716 3 6 0 0.627075 -0.645179 0.402670 4 6 0 0.874281 0.739865 0.293478 5 6 0 2.136318 1.194218 -0.100563 6 6 0 3.150309 0.275204 -0.387379 7 1 0 -1.029959 -0.811145 1.776700 8 1 0 3.702004 -1.809848 -0.493710 9 1 0 1.469717 -2.629572 0.220369 10 6 0 -0.746375 -1.083683 0.741141 11 6 0 -0.275020 1.679178 0.533594 12 1 0 2.328141 2.262366 -0.195807 13 1 0 4.129204 0.629559 -0.706081 14 1 0 -0.056285 2.728162 0.248136 15 8 0 -1.360974 1.339584 -0.334625 16 16 0 -1.872065 -0.274366 -0.475759 17 8 0 -3.213584 -0.407549 0.082246 18 1 0 -0.625112 1.657317 1.583458 19 1 0 -0.891167 -2.176681 0.690910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421168 1.401420 0.000000 4 C 2.798545 2.434105 1.411163 0.000000 5 C 2.424345 2.806546 2.431962 1.398014 0.000000 6 C 1.398882 2.425190 2.799642 2.420699 1.398223 7 H 4.447756 3.235930 2.158996 2.869095 4.191766 8 H 1.089488 2.156737 3.408099 3.888023 3.410330 9 H 2.158113 1.088171 2.163584 3.422426 3.894705 10 C 3.792185 2.520991 1.480950 2.480374 3.769246 11 C 4.300125 3.791401 2.496708 1.503614 2.540057 12 H 3.410536 3.895934 3.421347 2.161276 1.089406 13 H 2.159493 3.410303 3.888341 3.406730 2.158028 14 H 4.867741 4.618160 3.445329 2.195753 2.698533 15 O 4.916538 4.207751 2.904346 2.398028 3.508129 16 S 4.855274 3.799995 2.674854 3.027013 4.285400 17 O 6.170899 5.000701 3.861322 4.251096 5.587534 18 H 4.848854 4.202120 2.874669 2.180354 3.267397 19 H 4.065114 2.676521 2.175693 3.432346 4.599463 6 7 8 9 10 6 C 0.000000 7 H 4.830945 0.000000 8 H 2.159425 5.342625 0.000000 9 H 3.410495 3.460812 2.482934 0.000000 10 C 4.278350 1.107736 4.673355 2.751734 0.000000 11 C 3.814736 2.883912 5.389376 4.659135 2.810454 12 H 2.159044 4.961258 4.308036 4.984090 4.639672 13 H 1.088749 5.903964 2.485620 4.307333 5.366649 14 H 4.086946 3.976335 5.938738 5.570886 3.905053 15 O 4.635446 3.031979 5.964727 4.906631 2.721622 16 S 5.053126 2.463909 5.781719 4.147180 1.844727 17 O 6.417619 2.793257 7.079797 5.185535 2.641670 18 H 4.477526 2.508894 5.921131 4.962231 2.870067 19 H 4.848503 1.750111 4.757637 2.449550 1.103690 11 12 13 14 15 11 C 0.000000 12 H 2.765606 0.000000 13 H 4.694217 2.484002 0.000000 14 H 1.108918 2.469724 4.778387 0.000000 15 O 1.431232 3.805307 5.548348 1.992479 0.000000 16 S 2.717661 4.914785 6.073332 3.582772 1.698814 17 O 3.632259 6.157635 7.457452 4.452947 2.580392 18 H 1.106913 3.500510 5.376039 1.803707 2.078819 19 H 3.907945 5.554759 5.918673 4.995053 3.692771 16 17 18 19 16 S 0.000000 17 O 1.459034 0.000000 18 H 3.086530 3.635587 0.000000 19 H 2.437638 2.982268 3.945499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151552 0.7119741 0.5849043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3671526222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 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) = -0.765081168109E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444193 0.000120477 0.000530848 2 6 0.000316128 0.000015654 -0.000219968 3 6 0.000076491 -0.000137396 -0.000612258 4 6 0.000044469 -0.000104825 -0.000350186 5 6 0.000149402 0.000008660 0.000236633 6 6 0.000391354 0.000167802 0.000723357 7 1 0.000025458 -0.000094313 -0.000081500 8 1 0.000041489 0.000024870 0.000083559 9 1 0.000031949 0.000001456 -0.000035423 10 6 0.000050908 -0.000377544 -0.000858097 11 6 -0.000025125 -0.000147262 -0.000428338 12 1 0.000005658 0.000001728 0.000032411 13 1 0.000025974 0.000019262 0.000113035 14 1 -0.000002498 -0.000011454 -0.000034302 15 8 0.000038025 -0.000208878 -0.000670182 16 16 -0.001578376 0.000166708 0.000132122 17 8 -0.000046622 0.000572538 0.001602353 18 1 -0.000006540 -0.000013649 -0.000036945 19 1 0.000017664 -0.000003834 -0.000127120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602353 RMS 0.000398196 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012806367 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.87409 # 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 2.915436 -1.095618 -0.262336 2 6 0 1.656407 -1.560788 0.125322 3 6 0 0.627969 -0.647102 0.393460 4 6 0 0.874501 0.738265 0.288511 5 6 0 2.138640 1.194737 -0.096640 6 6 0 3.156286 0.277679 -0.376335 7 1 0 -1.026529 -0.827100 1.767082 8 1 0 3.711839 -1.806510 -0.479893 9 1 0 1.474736 -2.630040 0.213801 10 6 0 -0.745292 -1.089337 0.727984 11 6 0 -0.275544 1.676979 0.527004 12 1 0 2.329525 2.263269 -0.189465 13 1 0 4.137224 0.633798 -0.686634 14 1 0 -0.056741 2.726059 0.241906 15 8 0 -1.360157 1.337148 -0.342716 16 16 0 -1.880600 -0.273426 -0.475323 17 8 0 -3.215051 -0.401011 0.101249 18 1 0 -0.626755 1.654851 1.576497 19 1 0 -0.888233 -2.182228 0.668047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421516 1.401572 0.000000 4 C 2.798567 2.433856 1.411041 0.000000 5 C 2.424169 2.806196 2.432015 1.398126 0.000000 6 C 1.398910 2.425131 2.800034 2.420889 1.398152 7 H 4.441816 3.229833 2.157916 2.872361 4.192801 8 H 1.089475 2.156726 3.408405 3.888035 3.410180 9 H 2.157956 1.088178 2.163639 3.422184 3.894363 10 C 3.792322 2.520640 1.480988 2.481330 3.770155 11 C 4.300314 3.791690 2.497103 1.503551 2.539640 12 H 3.410385 3.895587 3.421309 2.161294 1.089410 13 H 2.159555 3.410270 3.888725 3.406932 2.158028 14 H 4.867577 4.617957 3.445289 2.195611 2.698010 15 O 4.919909 4.209127 2.903765 2.398084 3.510330 16 S 4.870660 3.811627 2.680921 3.032746 4.295719 17 O 6.180417 5.007671 3.861962 4.249407 5.589954 18 H 4.847009 4.202270 2.876264 2.180093 3.264736 19 H 4.063771 2.675057 2.175058 3.432282 4.598979 6 7 8 9 10 6 C 0.000000 7 H 4.828117 0.000000 8 H 2.159446 5.334817 0.000000 9 H 3.410381 3.452477 2.482749 0.000000 10 C 4.279085 1.107965 4.673256 2.750759 0.000000 11 C 3.814645 2.893472 5.389597 4.659612 2.813105 12 H 2.158940 4.964027 4.307928 4.983750 4.640709 13 H 1.088736 5.900788 2.485719 4.307234 5.367430 14 H 4.086604 3.986426 5.938634 5.570817 3.907380 15 O 4.639166 3.040809 5.968798 4.907637 2.722551 16 S 5.067913 2.462595 5.798771 4.157740 1.844610 17 O 6.425157 2.783196 7.091894 5.193779 2.639375 18 H 4.474545 2.521155 5.918881 4.963213 2.874820 19 H 4.847681 1.750250 4.756006 2.447550 1.103828 11 12 13 14 15 11 C 0.000000 12 H 2.764679 0.000000 13 H 4.694003 2.483974 0.000000 14 H 1.108930 2.468709 4.777979 0.000000 15 O 1.431182 3.807223 5.552854 1.992423 0.000000 16 S 2.717525 4.923586 6.089493 3.582986 1.697761 17 O 3.624915 6.158346 7.466428 4.446715 2.580491 18 H 1.106921 3.496911 5.372133 1.803756 2.078988 19 H 3.910084 5.554435 5.917803 4.996424 3.691932 16 17 18 19 16 S 0.000000 17 O 1.459271 0.000000 18 H 3.082263 3.619697 0.000000 19 H 2.436312 2.984640 3.951813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231796 0.7100768 0.5832827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3131985042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000119 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767113951925E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389039 0.000117363 0.000466897 2 6 0.000281381 0.000018070 -0.000228331 3 6 0.000066333 -0.000121572 -0.000562790 4 6 0.000041908 -0.000092756 -0.000299025 5 6 0.000135332 0.000014595 0.000264485 6 6 0.000351267 0.000160176 0.000686591 7 1 0.000023405 -0.000088856 -0.000078240 8 1 0.000036539 0.000022528 0.000072283 9 1 0.000028605 0.000002171 -0.000037076 10 6 0.000042831 -0.000353322 -0.000800431 11 6 -0.000035724 -0.000137859 -0.000410063 12 1 0.000005205 0.000001776 0.000036371 13 1 0.000021904 0.000017693 0.000106878 14 1 -0.000003207 -0.000010722 -0.000032419 15 8 0.000076977 -0.000226465 -0.000705834 16 16 -0.001476803 0.000132418 0.000143098 17 8 0.000009062 0.000558734 0.001533581 18 1 -0.000010749 -0.000012637 -0.000036916 19 1 0.000016695 -0.000001335 -0.000119062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533581 RMS 0.000377163 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013506576 at pt 95 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 9.14328 # 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 2.921923 -1.093586 -0.255180 2 6 0 1.660403 -1.560797 0.121610 3 6 0 0.628787 -0.648934 0.384497 4 6 0 0.874691 0.736756 0.284040 5 6 0 2.140899 1.195341 -0.092105 6 6 0 3.161950 0.280207 -0.365249 7 1 0 -1.023262 -0.842992 1.757500 8 1 0 3.720965 -1.803157 -0.467242 9 1 0 1.479388 -2.630450 0.206590 10 6 0 -0.744266 -1.094934 0.715014 11 6 0 -0.276263 1.674809 0.520337 12 1 0 2.330955 2.264265 -0.182103 13 1 0 4.144845 0.638073 -0.667193 14 1 0 -0.057362 2.723981 0.235640 15 8 0 -1.358872 1.334393 -0.351623 16 16 0 -1.888984 -0.272647 -0.474813 17 8 0 -3.216006 -0.394240 0.120497 18 1 0 -0.629247 1.652456 1.569227 19 1 0 -0.885321 -2.187629 0.645384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421853 1.401726 0.000000 4 C 2.798582 2.433613 1.410920 0.000000 5 C 2.424000 2.805859 2.432073 1.398237 0.000000 6 C 1.398940 2.425071 2.800417 2.421067 1.398078 7 H 4.436007 3.223885 2.156864 2.875571 4.193775 8 H 1.089463 2.156710 3.408702 3.888040 3.410033 9 H 2.157798 1.088185 2.163696 3.421948 3.894033 10 C 3.792390 2.520236 1.481024 2.482307 3.771071 11 C 4.300445 3.791939 2.497469 1.503488 2.539222 12 H 3.410241 3.895251 3.421277 2.161314 1.089413 13 H 2.159614 3.410233 3.889100 3.407123 2.158025 14 H 4.867326 4.617688 3.445217 2.195480 2.697501 15 O 4.922356 4.209762 2.902800 2.397925 3.512134 16 S 4.885387 3.822721 2.686853 3.038528 4.305974 17 O 6.189054 5.014003 3.862253 4.247317 5.591816 18 H 4.845618 4.202748 2.877957 2.179919 3.262314 19 H 4.062395 2.673568 2.174435 3.432235 4.598519 6 7 8 9 10 6 C 0.000000 7 H 4.825312 0.000000 8 H 2.159469 5.327202 0.000000 9 H 3.410269 3.444356 2.482565 0.000000 10 C 4.279779 1.108193 4.673072 2.749717 0.000000 11 C 3.814510 2.903084 5.389749 4.660043 2.815741 12 H 2.158838 4.966676 4.307825 4.983421 4.641769 13 H 1.088724 5.897628 2.485811 4.307133 5.368167 14 H 4.086205 3.996538 5.938416 5.570671 3.909699 15 O 4.642125 3.049924 5.971794 4.907881 2.723432 16 S 5.082282 2.461299 5.814984 4.167670 1.844511 17 O 6.431886 2.772956 7.102961 5.201420 2.637029 18 H 4.471962 2.533368 5.917163 4.964515 2.879421 19 H 4.846854 1.750394 4.754326 2.445502 1.103959 11 12 13 14 15 11 C 0.000000 12 H 2.763778 0.000000 13 H 4.693745 2.483950 0.000000 14 H 1.108933 2.467774 4.777517 0.000000 15 O 1.431167 3.808966 5.556559 1.992427 0.000000 16 S 2.717311 4.932493 6.105204 3.583206 1.696695 17 O 3.617032 6.158571 7.474507 4.440000 2.580701 18 H 1.106918 3.493460 5.368659 1.803794 2.079227 19 H 3.912162 5.554144 5.916926 4.997731 3.690923 16 17 18 19 16 S 0.000000 17 O 1.459509 0.000000 18 H 3.077509 3.602653 0.000000 19 H 2.435023 2.987280 3.957943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308775 0.7083063 0.5817867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2661020467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769037460282E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341545 0.000114539 0.000410896 2 6 0.000251527 0.000019883 -0.000234170 3 6 0.000057305 -0.000108179 -0.000518392 4 6 0.000038346 -0.000082697 -0.000255738 5 6 0.000121063 0.000019060 0.000285153 6 6 0.000315216 0.000152662 0.000651944 7 1 0.000021677 -0.000083764 -0.000074998 8 1 0.000032330 0.000020542 0.000062517 9 1 0.000025809 0.000002884 -0.000038260 10 6 0.000035931 -0.000331871 -0.000746305 11 6 -0.000044937 -0.000129537 -0.000393291 12 1 0.000004521 0.000001623 0.000039339 13 1 0.000018232 0.000016221 0.000101185 14 1 -0.000003860 -0.000010150 -0.000030894 15 8 0.000105532 -0.000241064 -0.000726583 16 16 -0.001380128 0.000100786 0.000153977 17 8 0.000058057 0.000549941 0.001462023 18 1 -0.000013966 -0.000011605 -0.000036947 19 1 0.000015800 0.000000727 -0.000111457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462023 RMS 0.000357575 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014228438 at pt 95 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 9.41247 # 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 2.927984 -1.091518 -0.248534 2 6 0 1.664136 -1.560751 0.117608 3 6 0 0.629532 -0.650689 0.375767 4 6 0 0.874836 0.735321 0.280011 5 6 0 2.143072 1.196015 -0.087024 6 6 0 3.167311 0.282779 -0.354136 7 1 0 -1.020128 -0.858818 1.747972 8 1 0 3.729453 -1.799789 -0.455668 9 1 0 1.483722 -2.630808 0.198792 10 6 0 -0.743292 -1.100486 0.702244 11 6 0 -0.277167 1.672667 0.513593 12 1 0 2.332382 2.265337 -0.173831 13 1 0 4.152078 0.642377 -0.647765 14 1 0 -0.058143 2.721920 0.229300 15 8 0 -1.357200 1.331334 -0.361223 16 16 0 -1.897198 -0.272030 -0.474224 17 8 0 -3.216459 -0.387196 0.139903 18 1 0 -0.632484 1.650161 1.561679 19 1 0 -0.882426 -2.192895 0.622947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422181 1.401879 0.000000 4 C 2.798591 2.433375 1.410803 0.000000 5 C 2.423835 2.805532 2.432138 1.398348 0.000000 6 C 1.398972 2.425012 2.800793 2.421235 1.398003 7 H 4.430324 3.218085 2.155840 2.878729 4.194686 8 H 1.089452 2.156692 3.408992 3.888038 3.409888 9 H 2.157639 1.088191 2.163754 3.421719 3.893713 10 C 3.792404 2.519792 1.481064 2.483305 3.771997 11 C 4.300528 3.792157 2.497815 1.503426 2.538798 12 H 3.410102 3.894925 3.421252 2.161333 1.089415 13 H 2.159672 3.410194 3.889469 3.407304 2.158019 14 H 4.866989 4.617358 3.445118 2.195358 2.696998 15 O 4.923993 4.209739 2.901495 2.397581 3.513602 16 S 4.899477 3.833297 2.692625 3.044306 4.316117 17 O 6.196865 5.019755 3.862215 4.244805 5.593088 18 H 4.844647 4.203542 2.879754 2.179821 3.260090 19 H 4.061001 2.672068 2.173825 3.432203 4.598087 6 7 8 9 10 6 C 0.000000 7 H 4.822525 0.000000 8 H 2.159491 5.319772 0.000000 9 H 3.410159 3.436448 2.482381 0.000000 10 C 4.280441 1.108418 4.672818 2.748626 0.000000 11 C 3.814337 2.912748 5.389844 4.660442 2.818375 12 H 2.158738 4.969205 4.307724 4.983102 4.642848 13 H 1.088712 5.894477 2.485898 4.307031 5.368868 14 H 4.085750 4.006678 5.938090 5.570455 3.912019 15 O 4.644428 3.059262 5.973850 4.907446 2.724260 16 S 5.096222 2.460026 5.830402 4.177009 1.844427 17 O 6.437815 2.762641 7.113074 5.208548 2.634685 18 H 4.469734 2.545574 5.915939 4.966134 2.883915 19 H 4.846031 1.750544 4.752617 2.443426 1.104085 11 12 13 14 15 11 C 0.000000 12 H 2.762889 0.000000 13 H 4.693448 2.483930 0.000000 14 H 1.108930 2.466899 4.776997 0.000000 15 O 1.431182 3.810576 5.559578 1.992484 0.000000 16 S 2.717007 4.941438 6.120457 3.583407 1.695625 17 O 3.608617 6.158246 7.481696 4.432782 2.580953 18 H 1.106906 3.490110 5.365567 1.803821 2.079522 19 H 3.914187 5.553888 5.916055 4.998980 3.689741 16 17 18 19 16 S 0.000000 17 O 1.459748 0.000000 18 H 3.072331 3.584578 0.000000 19 H 2.433776 2.990249 3.963933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382548 0.7066564 0.5804108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2254763372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770859912708E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-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 0.000300622 0.000111685 0.000362364 2 6 0.000225938 0.000021234 -0.000237211 3 6 0.000049346 -0.000096775 -0.000478491 4 6 0.000034195 -0.000074331 -0.000219442 5 6 0.000107017 0.000022098 0.000299190 6 6 0.000282724 0.000145106 0.000618996 7 1 0.000020205 -0.000079040 -0.000071897 8 1 0.000028717 0.000018863 0.000054155 9 1 0.000023469 0.000003577 -0.000038943 10 6 0.000029947 -0.000312650 -0.000696072 11 6 -0.000052553 -0.000121974 -0.000377643 12 1 0.000003692 0.000001303 0.000041399 13 1 0.000014919 0.000014819 0.000095853 14 1 -0.000004418 -0.000009683 -0.000029654 15 8 0.000125215 -0.000252175 -0.000734220 16 16 -0.001288620 0.000073247 0.000163994 17 8 0.000100917 0.000542755 0.001388928 18 1 -0.000016293 -0.000010560 -0.000036935 19 1 0.000014959 0.000002500 -0.000104370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388928 RMS 0.000339112 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014979756 at pt 95 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.68167 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933661 -1.089418 -0.242348 2 6 0 1.667636 -1.560657 0.113350 3 6 0 0.630206 -0.652380 0.367252 4 6 0 0.874923 0.733946 0.276367 5 6 0 2.145141 1.196745 -0.081469 6 6 0 3.172381 0.285388 -0.343004 7 1 0 -1.017107 -0.874592 1.738501 8 1 0 3.737377 -1.796405 -0.445061 9 1 0 1.487788 -2.631115 0.190477 10 6 0 -0.742365 -1.106006 0.689668 11 6 0 -0.278240 1.670552 0.506770 12 1 0 2.333766 2.266469 -0.164763 13 1 0 4.158938 0.646703 -0.628357 14 1 0 -0.059073 2.719867 0.222847 15 8 0 -1.355220 1.327995 -0.371389 16 16 0 -1.905234 -0.271564 -0.473553 17 8 0 -3.216421 -0.379865 0.159396 18 1 0 -0.636357 1.647990 1.553880 19 1 0 -0.879548 -2.198039 0.600727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422502 1.402032 0.000000 4 C 2.798593 2.433141 1.410690 0.000000 5 C 2.423672 2.805215 2.432209 1.398457 0.000000 6 C 1.399004 2.424954 2.801166 2.421393 1.397926 7 H 4.424757 3.212420 2.154841 2.881841 4.195538 8 H 1.089441 2.156670 3.409275 3.888030 3.409745 9 H 2.157479 1.088198 2.163814 3.421494 3.893402 10 C 3.792373 2.519317 1.481108 2.484323 3.772930 11 C 4.300572 3.792351 2.498150 1.503363 2.538364 12 H 3.409967 3.894608 3.421233 2.161353 1.089416 13 H 2.159728 3.410155 3.889834 3.407477 2.158012 14 H 4.866571 4.616969 3.444997 2.195243 2.696491 15 O 4.924940 4.209150 2.899895 2.397085 3.514798 16 S 4.912968 3.843387 2.698228 3.050033 4.326107 17 O 6.203900 5.024979 3.861866 4.241857 5.593752 18 H 4.844055 4.204632 2.881661 2.179790 3.258024 19 H 4.059603 2.670568 2.173230 3.432187 4.597683 6 7 8 9 10 6 C 0.000000 7 H 4.819754 0.000000 8 H 2.159513 5.312513 0.000000 9 H 3.410051 3.428739 2.482197 0.000000 10 C 4.281078 1.108641 4.672510 2.747496 0.000000 11 C 3.814130 2.922472 5.389894 4.660820 2.821017 12 H 2.158641 4.971622 4.307626 4.982791 4.643944 13 H 1.088701 5.891333 2.485978 4.306928 5.369540 14 H 4.085238 4.016860 5.937663 5.570174 3.914346 15 O 4.646182 3.068769 5.975102 4.906418 2.725031 16 S 5.109738 2.458779 5.845085 4.185812 1.844354 17 O 6.442963 2.752328 7.122307 5.215235 2.632380 18 H 4.467812 2.557826 5.915164 4.968058 2.888354 19 H 4.845221 1.750704 4.750892 2.441339 1.104204 11 12 13 14 15 11 C 0.000000 12 H 2.762001 0.000000 13 H 4.693116 2.483912 0.000000 14 H 1.108921 2.466067 4.776419 0.000000 15 O 1.431221 3.812092 5.562026 1.992591 0.000000 16 S 2.716608 4.950362 6.135256 3.583565 1.694562 17 O 3.599693 6.157332 7.488012 4.425066 2.581199 18 H 1.106886 3.486815 5.362797 1.803837 2.079861 19 H 3.916171 5.553664 5.915196 5.000177 3.688385 16 17 18 19 16 S 0.000000 17 O 1.459988 0.000000 18 H 3.066793 3.565601 0.000000 19 H 2.432574 2.993578 3.969833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453182 0.7051197 0.5791478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1908387706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772587459797E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 0.000265334 0.000108658 0.000320698 2 6 0.000203947 0.000022218 -0.000237423 3 6 0.000042382 -0.000087078 -0.000442561 4 6 0.000029805 -0.000067286 -0.000189347 5 6 0.000093391 0.000023820 0.000307251 6 6 0.000253417 0.000137360 0.000587392 7 1 0.000018945 -0.000074671 -0.000069025 8 1 0.000025585 0.000017435 0.000047070 9 1 0.000021506 0.000004236 -0.000039126 10 6 0.000024712 -0.000295220 -0.000649709 11 6 -0.000058462 -0.000114917 -0.000362786 12 1 0.000002780 0.000000857 0.000042624 13 1 0.000011915 0.000013466 0.000090806 14 1 -0.000004857 -0.000009283 -0.000028635 15 8 0.000137273 -0.000259590 -0.000730456 16 16 -0.001202352 0.000050349 0.000172874 17 8 0.000138352 0.000535046 0.001314963 18 1 -0.000017833 -0.000009506 -0.000036802 19 1 0.000014161 0.000004107 -0.000097808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314963 RMS 0.000321486 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015787320 at pt 95 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.95088 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938998 -1.087293 -0.236563 2 6 0 1.670934 -1.560521 0.108873 3 6 0 0.630813 -0.654020 0.358927 4 6 0 0.874942 0.732618 0.273047 5 6 0 2.147090 1.197517 -0.075509 6 6 0 3.177178 0.288022 -0.331860 7 1 0 -1.014177 -0.890338 1.729075 8 1 0 3.744808 -1.793008 -0.435297 9 1 0 1.491630 -2.631377 0.181719 10 6 0 -0.741481 -1.111506 0.677269 11 6 0 -0.279465 1.668467 0.499864 12 1 0 2.335075 2.267643 -0.155014 13 1 0 4.165446 0.651040 -0.608968 14 1 0 -0.060137 2.717816 0.216246 15 8 0 -1.353007 1.324403 -0.382007 16 16 0 -1.913093 -0.271231 -0.472802 17 8 0 -3.215904 -0.372250 0.178923 18 1 0 -0.640755 1.645964 1.545858 19 1 0 -0.876685 -2.203072 0.578691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422818 1.402185 0.000000 4 C 2.798590 2.432909 1.410581 0.000000 5 C 2.423512 2.804905 2.432286 1.398565 0.000000 6 C 1.399036 2.424898 2.801536 2.421543 1.397847 7 H 4.419289 3.206871 2.153868 2.884922 4.196340 8 H 1.089431 2.156647 3.409553 3.888017 3.409602 9 H 2.157319 1.088204 2.163874 3.421273 3.893099 10 C 3.792307 2.518816 1.481157 2.485359 3.773871 11 C 4.300586 3.792531 2.498482 1.503301 2.537917 12 H 3.409834 3.894299 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890197 3.407642 2.158003 14 H 4.866076 4.616525 3.444858 2.195133 2.695975 15 O 4.925315 4.208084 2.898048 2.396468 3.515782 16 S 4.925906 3.853033 2.703656 3.055674 4.335914 17 O 6.210212 5.029720 3.861222 4.238469 5.593802 18 H 4.843795 4.205993 2.883681 2.179813 3.256074 19 H 4.058206 2.669075 2.172651 3.432185 4.597304 6 7 8 9 10 6 C 0.000000 7 H 4.816995 0.000000 8 H 2.159534 5.305399 0.000000 9 H 3.409945 3.421199 2.482011 0.000000 10 C 4.281694 1.108862 4.672156 2.746336 0.000000 11 C 3.813893 2.932276 5.389908 4.661185 2.823681 12 H 2.158544 4.973945 4.307528 4.982488 4.645055 13 H 1.088690 5.888191 2.486055 4.306824 5.370187 14 H 4.084670 4.027110 5.937141 5.569832 3.916692 15 O 4.647492 3.078400 5.975685 4.904889 2.725744 16 S 5.122840 2.457560 5.859100 4.194142 1.844288 17 O 6.447353 2.742077 7.130732 5.221546 2.630137 18 H 4.466145 2.570182 5.914784 4.970270 2.892789 19 H 4.844426 1.750874 4.749160 2.439252 1.104317 11 12 13 14 15 11 C 0.000000 12 H 2.761105 0.000000 13 H 4.692750 2.483896 0.000000 14 H 1.108908 2.465265 4.775782 0.000000 15 O 1.431282 3.813552 5.564014 1.992742 0.000000 16 S 2.716109 4.959214 6.149615 3.583662 1.693513 17 O 3.590293 6.155804 7.493479 4.416873 2.581406 18 H 1.106861 3.483536 5.360292 1.803844 2.080232 19 H 3.918124 5.553469 5.914353 5.001325 3.686855 16 17 18 19 16 S 0.000000 17 O 1.460229 0.000000 18 H 3.060959 3.545856 0.000000 19 H 2.431417 2.997278 3.975695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520750 0.7036883 0.5779898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1616525960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774224474554E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234779 0.000105296 0.000285212 2 6 0.000185048 0.000022899 -0.000234954 3 6 0.000036302 -0.000078757 -0.000410079 4 6 0.000025416 -0.000061331 -0.000164669 5 6 0.000080385 0.000024361 0.000309956 6 6 0.000226913 0.000129438 0.000556856 7 1 0.000017865 -0.000070624 -0.000066434 8 1 0.000022838 0.000016206 0.000041122 9 1 0.000019851 0.000004844 -0.000038836 10 6 0.000020087 -0.000279201 -0.000606968 11 6 -0.000062657 -0.000108185 -0.000348427 12 1 0.000001832 0.000000321 0.000043097 13 1 0.000009175 0.000012147 0.000085989 14 1 -0.000005168 -0.000008919 -0.000027775 15 8 0.000142835 -0.000263287 -0.000716943 16 16 -0.001121082 0.000032086 0.000180529 17 8 0.000170874 0.000525510 0.001240539 18 1 -0.000018691 -0.000008447 -0.000036482 19 1 0.000013396 0.000005643 -0.000091736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240539 RMS 0.000304450 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016677288 at pt 95 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.22010 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.944036 -1.085146 -0.231118 2 6 0 1.674059 -1.560348 0.104213 3 6 0 0.631358 -0.655618 0.350765 4 6 0 0.874887 0.731325 0.269992 5 6 0 2.148913 1.198315 -0.069210 6 6 0 3.181719 0.290670 -0.320704 7 1 0 -1.011321 -0.906087 1.719676 8 1 0 3.751815 -1.789600 -0.426249 9 1 0 1.495293 -2.631594 0.172590 10 6 0 -0.740635 -1.116999 0.665017 11 6 0 -0.280823 1.666411 0.492870 12 1 0 2.336285 2.268841 -0.144694 13 1 0 4.171623 0.655377 -0.589591 14 1 0 -0.061317 2.715762 0.209465 15 8 0 -1.350631 1.320589 -0.392967 16 16 0 -1.920778 -0.271013 -0.471971 17 8 0 -3.214920 -0.364366 0.198443 18 1 0 -0.645573 1.644103 1.537637 19 1 0 -0.873836 -2.208005 0.556789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396820 0.000000 3 C 2.423130 1.402337 0.000000 4 C 2.798581 2.432679 1.410476 0.000000 5 C 2.423351 2.804601 2.432370 1.398671 0.000000 6 C 1.399067 2.424843 2.801905 2.421688 1.397769 7 H 4.413899 3.201412 2.152916 2.887989 4.197106 8 H 1.089422 2.156622 3.409827 3.887999 3.409459 9 H 2.157160 1.088210 2.163934 3.421055 3.892800 10 C 3.792212 2.518294 1.481213 2.486415 3.774819 11 C 4.300575 3.792703 2.498818 1.503239 2.537453 12 H 3.409701 3.893994 3.421216 2.161390 1.089418 13 H 2.159836 3.410077 3.890559 3.407802 2.157993 14 H 4.865508 4.616030 3.444702 2.195025 2.695445 15 O 4.925233 4.206630 2.895999 2.395762 3.516614 16 S 4.938343 3.862282 2.708914 3.061198 4.345518 17 O 6.215849 5.034021 3.860296 4.234640 5.593238 18 H 4.843819 4.207600 2.885816 2.179881 3.254202 19 H 4.056816 2.667594 2.172087 3.432193 4.596946 6 7 8 9 10 6 C 0.000000 7 H 4.814245 0.000000 8 H 2.159554 5.298401 0.000000 9 H 3.409839 3.413790 2.481825 0.000000 10 C 4.282294 1.109081 4.671762 2.745152 0.000000 11 C 3.813629 2.942180 5.389895 4.661547 2.826381 12 H 2.158448 4.976194 4.307429 4.982189 4.646179 13 H 1.088678 5.885048 2.486128 4.306720 5.370813 14 H 4.084046 4.037454 5.936532 5.569436 3.919064 15 O 4.648457 3.088118 5.975729 4.902947 2.726400 16 S 5.135547 2.456368 5.872522 4.202064 1.844226 17 O 6.451014 2.731933 7.138413 5.227533 2.627971 18 H 4.464681 2.582708 5.914743 4.972750 2.897272 19 H 4.843646 1.751056 4.747429 2.437173 1.104423 11 12 13 14 15 11 C 0.000000 12 H 2.760193 0.000000 13 H 4.692354 2.483881 0.000000 14 H 1.108891 2.464481 4.775087 0.000000 15 O 1.431359 3.814993 5.565649 1.992928 0.000000 16 S 2.715507 4.967953 6.163552 3.583682 1.692485 17 O 3.580456 6.153649 7.498126 4.408233 2.581552 18 H 1.106832 3.480231 5.357989 1.803843 2.080625 19 H 3.920058 5.553298 5.913527 5.002430 3.685152 16 17 18 19 16 S 0.000000 17 O 1.460471 0.000000 18 H 3.054888 3.525469 0.000000 19 H 2.430303 3.001348 3.981570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585327 0.7023538 0.5769280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1373581514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775773888471E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-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 0.000208192 0.000101548 0.000255165 2 6 0.000168736 0.000023329 -0.000230016 3 6 0.000031018 -0.000071570 -0.000380538 4 6 0.000021238 -0.000056221 -0.000144653 5 6 0.000068078 0.000023889 0.000307952 6 6 0.000202893 0.000121328 0.000527130 7 1 0.000016937 -0.000066855 -0.000064149 8 1 0.000020404 0.000015124 0.000036170 9 1 0.000018448 0.000005392 -0.000038114 10 6 0.000015954 -0.000264266 -0.000567469 11 6 -0.000065203 -0.000101646 -0.000334298 12 1 0.000000882 -0.000000268 0.000042902 13 1 0.000006658 0.000010853 0.000081352 14 1 -0.000005347 -0.000008572 -0.000027021 15 8 0.000142952 -0.000263403 -0.000695257 16 16 -0.001044418 0.000018146 0.000186966 17 8 0.000198884 0.000513399 0.001165912 18 1 -0.000018967 -0.000007391 -0.000035933 19 1 0.000012660 0.000007183 -0.000086098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165912 RMS 0.000287810 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017676404 at pt 95 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.48932 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948814 -1.082985 -0.225950 2 6 0 1.677038 -1.560144 0.099406 3 6 0 0.631845 -0.657185 0.342737 4 6 0 0.874754 0.730057 0.267145 5 6 0 2.150602 1.199128 -0.062635 6 6 0 3.186021 0.293323 -0.309535 7 1 0 -1.008520 -0.921879 1.710278 8 1 0 3.758462 -1.786184 -0.417788 9 1 0 1.498814 -2.631771 0.163161 10 6 0 -0.739824 -1.122497 0.652877 11 6 0 -0.282295 1.664388 0.485783 12 1 0 2.337375 2.270048 -0.133905 13 1 0 4.177489 0.659703 -0.570215 14 1 0 -0.062594 2.713704 0.202474 15 8 0 -1.348155 1.316585 -0.404174 16 16 0 -1.928297 -0.270888 -0.471061 17 8 0 -3.213479 -0.356234 0.217930 18 1 0 -0.650710 1.642423 1.529238 19 1 0 -0.871001 -2.212846 0.534961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.423439 1.402488 0.000000 4 C 2.798569 2.432450 1.410375 0.000000 5 C 2.423190 2.804300 2.432457 1.398775 0.000000 6 C 1.399098 2.424789 2.802274 2.421829 1.397689 7 H 4.408563 3.196015 2.151983 2.891062 4.197849 8 H 1.089413 2.156596 3.410098 3.887978 3.409316 9 H 2.157000 1.088216 2.163994 3.420840 3.892505 10 C 3.792090 2.517755 1.481276 2.487489 3.775773 11 C 4.300545 3.792872 2.499163 1.503176 2.536970 12 H 3.409569 3.893693 3.421216 2.161407 1.089419 13 H 2.159889 3.410039 3.890921 3.407959 2.157982 14 H 4.864871 4.615487 3.444534 2.194917 2.694895 15 O 4.924799 4.204873 2.893795 2.394997 3.517350 16 S 4.950333 3.871183 2.714005 3.066583 4.354903 17 O 6.220857 5.037917 3.859102 4.230378 5.592069 18 H 4.844080 4.209426 2.888067 2.179984 3.252371 19 H 4.055436 2.666127 2.171538 3.432209 4.596604 6 7 8 9 10 6 C 0.000000 7 H 4.811500 0.000000 8 H 2.159573 5.291484 0.000000 9 H 3.409734 3.406468 2.481638 0.000000 10 C 4.282878 1.109298 4.671336 2.743944 0.000000 11 C 3.813341 2.952214 5.389861 4.661911 2.829130 12 H 2.158353 4.978396 4.307330 4.981894 4.647315 13 H 1.088667 5.881899 2.486198 4.306616 5.371420 14 H 4.083368 4.047927 5.935839 5.568989 3.921471 15 O 4.649170 3.097899 5.975358 4.900675 2.727003 16 S 5.147881 2.455202 5.885422 4.209643 1.844165 17 O 6.453972 2.721929 7.145408 5.233237 2.625892 18 H 4.463369 2.595467 5.914985 4.975475 2.901850 19 H 4.842880 1.751251 4.745703 2.435109 1.104524 11 12 13 14 15 11 C 0.000000 12 H 2.759259 0.000000 13 H 4.691929 2.483867 0.000000 14 H 1.108872 2.463704 4.774335 0.000000 15 O 1.431449 3.816448 5.567029 1.993146 0.000000 16 S 2.714805 4.976545 6.177091 3.583614 1.691482 17 O 3.570224 6.150865 7.501980 4.399186 2.581622 18 H 1.106802 3.476868 5.355833 1.803836 2.081029 19 H 3.921981 5.553143 5.912715 5.003495 3.683278 16 17 18 19 16 S 0.000000 17 O 1.460714 0.000000 18 H 3.048638 3.504561 0.000000 19 H 2.429229 3.005781 3.987508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646980 0.7011081 0.5759541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173988886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777237533942E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184885 0.000097368 0.000229814 2 6 0.000154585 0.000023547 -0.000222884 3 6 0.000026431 -0.000065293 -0.000353457 4 6 0.000017423 -0.000051761 -0.000128566 5 6 0.000056538 0.000022577 0.000301863 6 6 0.000181055 0.000113077 0.000497992 7 1 0.000016137 -0.000063315 -0.000062177 8 1 0.000018221 0.000014146 0.000032071 9 1 0.000017247 0.000005871 -0.000037008 10 6 0.000012220 -0.000250127 -0.000530770 11 6 -0.000066211 -0.000095215 -0.000320159 12 1 -0.000000045 -0.000000882 0.000042123 13 1 0.000004329 0.000009579 0.000076851 14 1 -0.000005401 -0.000008226 -0.000026319 15 8 0.000138624 -0.000260170 -0.000666901 16 16 -0.000971918 0.000008058 0.000192241 17 8 0.000222692 0.000498334 0.001091250 18 1 -0.000018760 -0.000006352 -0.000035137 19 1 0.000011949 0.000008782 -0.000080826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091250 RMS 0.000271423 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018814701 at pt 95 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.75855 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953370 -1.080813 -0.220998 2 6 0 1.679897 -1.559912 0.094486 3 6 0 0.632279 -0.658729 0.334815 4 6 0 0.874538 0.728803 0.264452 5 6 0 2.152154 1.199942 -0.055839 6 6 0 3.190102 0.295971 -0.298349 7 1 0 -1.005761 -0.937752 1.700851 8 1 0 3.764804 -1.782763 -0.409789 9 1 0 1.502228 -2.631909 0.153499 10 6 0 -0.739044 -1.128010 0.640812 11 6 0 -0.283862 1.662400 0.478597 12 1 0 2.338331 2.271249 -0.122745 13 1 0 4.183065 0.664009 -0.550828 14 1 0 -0.063948 2.711638 0.195248 15 8 0 -1.345637 1.312425 -0.415542 16 16 0 -1.935663 -0.270836 -0.470074 17 8 0 -3.211592 -0.347883 0.237362 18 1 0 -0.656075 1.640940 1.520682 19 1 0 -0.868178 -2.217601 0.513136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396710 0.000000 3 C 2.423746 1.402638 0.000000 4 C 2.798555 2.432222 1.410278 0.000000 5 C 2.423029 2.804000 2.432548 1.398878 0.000000 6 C 1.399128 2.424735 2.802643 2.421967 1.397609 7 H 4.403258 3.190651 2.151066 2.894162 4.198586 8 H 1.089404 2.156570 3.410367 3.887955 3.409171 9 H 2.156840 1.088222 2.164054 3.420627 3.892212 10 C 3.791947 2.517198 1.481346 2.488583 3.776732 11 C 4.300502 3.793044 2.499525 1.503114 2.536467 12 H 3.409435 3.893394 3.421219 2.161423 1.089420 13 H 2.159941 3.410001 3.891283 3.408112 2.157971 14 H 4.864170 4.614899 3.444356 2.194808 2.694324 15 O 4.924113 4.202892 2.891476 2.394198 3.518036 16 S 4.961929 3.879783 2.718939 3.071813 4.364060 17 O 6.225274 5.041438 3.857651 4.225689 5.590305 18 H 4.844531 4.211443 2.890435 2.180112 3.250546 19 H 4.054067 2.664678 2.171002 3.432229 4.596274 6 7 8 9 10 6 C 0.000000 7 H 4.808757 0.000000 8 H 2.159591 5.284613 0.000000 9 H 3.409629 3.399187 2.481450 0.000000 10 C 4.283449 1.109514 4.670879 2.742715 0.000000 11 C 3.813031 2.962403 5.389812 4.662284 2.831941 12 H 2.158257 4.980576 4.307230 4.981600 4.648463 13 H 1.088657 5.878743 2.486267 4.306512 5.372010 14 H 4.082638 4.058559 5.935070 5.568496 3.923924 15 O 4.649714 3.107721 5.974682 4.898154 2.727555 16 S 5.159867 2.454061 5.897871 4.216943 1.844102 17 O 6.456255 2.712091 7.151769 5.238694 2.623903 18 H 4.462163 2.608523 5.915457 4.978424 2.906568 19 H 4.842126 1.751459 4.743985 2.433067 1.104620 11 12 13 14 15 11 C 0.000000 12 H 2.758297 0.000000 13 H 4.691475 2.483852 0.000000 14 H 1.108851 2.462926 4.773525 0.000000 15 O 1.431549 3.817943 5.568240 1.993386 0.000000 16 S 2.714005 4.984962 6.190257 3.583451 1.690508 17 O 3.559640 6.147452 7.505074 4.389773 2.581607 18 H 1.106772 3.473414 5.353768 1.803825 2.081437 19 H 3.923904 5.553000 5.911916 5.004521 3.681235 16 17 18 19 16 S 0.000000 17 O 1.460958 0.000000 18 H 3.042259 3.483244 0.000000 19 H 2.428193 3.010563 3.993553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705768 0.6999437 0.5750596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012396914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778616463585E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-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 0.000164280 0.000092761 0.000208413 2 6 0.000142202 0.000023586 -0.000213836 3 6 0.000022456 -0.000059741 -0.000328391 4 6 0.000014087 -0.000047782 -0.000115703 5 6 0.000045796 0.000020601 0.000292291 6 6 0.000161134 0.000104722 0.000469254 7 1 0.000015446 -0.000059952 -0.000060508 8 1 0.000016239 0.000013239 0.000028693 9 1 0.000016204 0.000006280 -0.000035571 10 6 0.000008797 -0.000236546 -0.000496416 11 6 -0.000065849 -0.000088840 -0.000305813 12 1 -0.000000931 -0.000001498 0.000040843 13 1 0.000002159 0.000008323 0.000072448 14 1 -0.000005342 -0.000007875 -0.000025622 15 8 0.000130802 -0.000253895 -0.000633252 16 16 -0.000903146 0.000001275 0.000196420 17 8 0.000242568 0.000480204 0.001016685 18 1 -0.000018161 -0.000005341 -0.000034091 19 1 0.000011257 0.000010480 -0.000075845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016685 RMS 0.000255195 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020126832 at pt 95 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.02778 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957733 -1.078638 -0.216205 2 6 0 1.682657 -1.559658 0.089483 3 6 0 0.632664 -0.660255 0.326970 4 6 0 0.874240 0.727556 0.261862 5 6 0 2.153567 1.200747 -0.048877 6 6 0 3.193979 0.298604 -0.287140 7 1 0 -1.003029 -0.953748 1.691365 8 1 0 3.770893 -1.779340 -0.402136 9 1 0 1.505565 -2.632012 0.143666 10 6 0 -0.738291 -1.133547 0.628782 11 6 0 -0.285506 1.660449 0.471308 12 1 0 2.339139 2.272430 -0.111299 13 1 0 4.188371 0.668284 -0.531417 14 1 0 -0.065360 2.709564 0.187768 15 8 0 -1.343126 1.308139 -0.426999 16 16 0 -1.942885 -0.270835 -0.469011 17 8 0 -3.209269 -0.339341 0.256728 18 1 0 -0.661589 1.639663 1.511986 19 1 0 -0.865364 -2.222273 0.491247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424052 1.402787 0.000000 4 C 2.798540 2.431996 1.410184 0.000000 5 C 2.422865 2.803701 2.432640 1.398981 0.000000 6 C 1.399157 2.424681 2.803012 2.422105 1.397529 7 H 4.397960 3.185288 2.150163 2.897309 4.199332 8 H 1.089396 2.156543 3.410635 3.887932 3.409025 9 H 2.156680 1.088228 2.164113 3.420415 3.891918 10 C 3.791782 2.516625 1.481423 2.489697 3.777697 11 C 4.300450 3.793224 2.499907 1.503053 2.535941 12 H 3.409299 3.893094 3.421225 2.161438 1.089421 13 H 2.159992 3.409963 3.891645 3.408265 2.157959 14 H 4.863410 4.614270 3.444169 2.194697 2.693727 15 O 4.923263 4.200759 2.889081 2.393390 3.518717 16 S 4.973179 3.888127 2.723726 3.076874 4.372984 17 O 6.229136 5.044609 3.855952 4.220585 5.587958 18 H 4.845130 4.213628 2.892918 2.180256 3.248699 19 H 4.052710 2.663248 2.170478 3.432249 4.595949 6 7 8 9 10 6 C 0.000000 7 H 4.806011 0.000000 8 H 2.159608 5.277753 0.000000 9 H 3.409523 3.391900 2.481261 0.000000 10 C 4.284007 1.109728 4.670394 2.741464 0.000000 11 C 3.812700 2.972777 5.389752 4.662672 2.834824 12 H 2.158161 4.982762 4.307127 4.981306 4.649621 13 H 1.088646 5.875575 2.486335 4.306407 5.372584 14 H 4.081857 4.069384 5.934230 5.567961 3.926428 15 O 4.650165 3.117574 5.973804 4.895456 2.728064 16 S 5.171528 2.452941 5.909933 4.224019 1.844036 17 O 6.457890 2.702439 7.157538 5.243928 2.622007 18 H 4.461019 2.621934 5.916108 4.981572 2.911465 19 H 4.841382 1.751682 4.742279 2.431051 1.104711 11 12 13 14 15 11 C 0.000000 12 H 2.757302 0.000000 13 H 4.690994 2.483836 0.000000 14 H 1.108829 2.462142 4.772659 0.000000 15 O 1.431655 3.819503 5.569360 1.993645 0.000000 16 S 2.713109 4.993184 6.203075 3.583189 1.689566 17 O 3.548745 6.143421 7.507433 4.380039 2.581504 18 H 1.106743 3.469844 5.351746 1.803810 2.081841 19 H 3.925833 5.552861 5.911125 5.005510 3.679027 16 17 18 19 16 S 0.000000 17 O 1.461204 0.000000 18 H 3.035798 3.461618 0.000000 19 H 2.427190 3.015679 3.999747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761734 0.6988535 0.5742369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883806175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779911224427E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 0.000145848 0.000087727 0.000190286 2 6 0.000131284 0.000023468 -0.000203159 3 6 0.000019007 -0.000054737 -0.000304926 4 6 0.000011269 -0.000044158 -0.000105422 5 6 0.000035901 0.000018120 0.000279810 6 6 0.000142892 0.000096338 0.000440745 7 1 0.000014845 -0.000056721 -0.000059127 8 1 0.000014417 0.000012375 0.000025898 9 1 0.000015284 0.000006616 -0.000033854 10 6 0.000005634 -0.000223325 -0.000463948 11 6 -0.000064283 -0.000082495 -0.000291100 12 1 -0.000001757 -0.000002094 0.000039152 13 1 0.000000127 0.000007085 0.000068110 14 1 -0.000005183 -0.000007518 -0.000024888 15 8 0.000120354 -0.000244931 -0.000595579 16 16 -0.000837661 -0.000002764 0.000199531 17 8 0.000258698 0.000459081 0.000942364 18 1 -0.000017257 -0.000004373 -0.000032809 19 1 0.000010583 0.000012305 -0.000071084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942364 RMS 0.000239074 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021648592 at pt 95 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.29702 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961932 -1.076464 -0.211517 2 6 0 1.685338 -1.559386 0.084428 3 6 0 0.633004 -0.661769 0.319179 4 6 0 0.873858 0.726311 0.259332 5 6 0 2.154842 1.201534 -0.041793 6 6 0 3.197665 0.301216 -0.275906 7 1 0 -1.000313 -0.969907 1.681785 8 1 0 3.776771 -1.775921 -0.394721 9 1 0 1.508851 -2.632082 0.133717 10 6 0 -0.737562 -1.139118 0.616751 11 6 0 -0.287211 1.658539 0.463913 12 1 0 2.339793 2.273582 -0.099647 13 1 0 4.193423 0.672519 -0.511970 14 1 0 -0.066810 2.707482 0.180019 15 8 0 -1.340665 1.303758 -0.438483 16 16 0 -1.949975 -0.270869 -0.467870 17 8 0 -3.206516 -0.330640 0.276018 18 1 0 -0.667178 1.638601 1.503167 19 1 0 -0.862560 -2.226863 0.469223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424359 1.402937 0.000000 4 C 2.798526 2.431769 1.410092 0.000000 5 C 2.422700 2.803399 2.432733 1.399083 0.000000 6 C 1.399184 2.424626 2.803382 2.422243 1.397448 7 H 4.392645 3.179899 2.149272 2.900525 4.200105 8 H 1.089388 2.156516 3.410902 3.887910 3.408878 9 H 2.156520 1.088234 2.164171 3.420205 3.891622 10 C 3.791597 2.516037 1.481507 2.490833 3.778668 11 C 4.300393 3.793416 2.500315 1.502992 2.535392 12 H 3.409161 3.892793 3.421232 2.161453 1.089422 13 H 2.160042 3.409924 3.892007 3.408418 2.157948 14 H 4.862595 4.613603 3.443975 2.194582 2.693105 15 O 4.922328 4.198539 2.886645 2.392594 3.519429 16 S 4.984128 3.896256 2.728375 3.081757 4.381670 17 O 6.232471 5.047451 3.854014 4.215077 5.585044 18 H 4.845839 4.215955 2.895514 2.180411 3.246802 19 H 4.051366 2.661837 2.169964 3.432265 4.595624 6 7 8 9 10 6 C 0.000000 7 H 4.803262 0.000000 8 H 2.159624 5.270870 0.000000 9 H 3.409416 3.384560 2.481072 0.000000 10 C 4.284555 1.109941 4.669882 2.740190 0.000000 11 C 3.812351 2.983363 5.389686 4.663078 2.837791 12 H 2.158064 4.984981 4.307022 4.981010 4.650791 13 H 1.088635 5.872395 2.486403 4.306301 5.373142 14 H 4.081027 4.080432 5.933324 5.567387 3.928992 15 O 4.650587 3.127448 5.972812 4.892647 2.728533 16 S 5.182888 2.451843 5.921668 4.230924 1.843964 17 O 6.458900 2.692986 7.162752 5.248959 2.620203 18 H 4.459900 2.635754 5.916892 4.984900 2.916575 19 H 4.840643 1.751920 4.740584 2.429065 1.104799 11 12 13 14 15 11 C 0.000000 12 H 2.756271 0.000000 13 H 4.690487 2.483819 0.000000 14 H 1.108808 2.461345 4.771741 0.000000 15 O 1.431766 3.821144 5.570457 1.993915 0.000000 16 S 2.712124 5.001192 6.215566 3.582827 1.688659 17 O 3.537581 6.138781 7.509084 4.370030 2.581311 18 H 1.106717 3.466135 5.349723 1.803793 2.082237 19 H 3.927774 5.552719 5.910340 5.006459 3.676656 16 17 18 19 16 S 0.000000 17 O 1.461451 0.000000 18 H 3.029295 3.439773 0.000000 19 H 2.426217 3.021112 4.006124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814901 0.6978314 0.5734790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783641451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781122081261E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129197 0.000082321 0.000174766 2 6 0.000121505 0.000023223 -0.000191149 3 6 0.000016013 -0.000050170 -0.000282714 4 6 0.000009037 -0.000040764 -0.000097129 5 6 0.000026823 0.000015289 0.000264979 6 6 0.000126131 0.000087967 0.000412337 7 1 0.000014314 -0.000053574 -0.000058014 8 1 0.000012720 0.000011536 0.000023582 9 1 0.000014457 0.000006879 -0.000031901 10 6 0.000002686 -0.000210320 -0.000432931 11 6 -0.000061709 -0.000076179 -0.000275903 12 1 -0.000002513 -0.000002657 0.000037115 13 1 -0.000001780 0.000005870 0.000063814 14 1 -0.000004942 -0.000007151 -0.000024087 15 8 0.000108088 -0.000233671 -0.000554999 16 16 -0.000775066 -0.000004588 0.000201576 17 8 0.000271239 0.000435171 0.000868445 18 1 -0.000016125 -0.000003457 -0.000031314 19 1 0.000009925 0.000014276 -0.000066474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868445 RMS 0.000223037 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023426495 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.56625 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.965990 -1.074297 -0.206886 2 6 0 1.687955 -1.559100 0.079347 3 6 0 0.633303 -0.663276 0.311419 4 6 0 0.873394 0.725061 0.256824 5 6 0 2.155977 1.202294 -0.034630 6 6 0 3.201172 0.303797 -0.264640 7 1 0 -0.997605 -0.986267 1.672079 8 1 0 3.782473 -1.772510 -0.387447 9 1 0 1.512106 -2.632123 0.123706 10 6 0 -0.736856 -1.144726 0.604680 11 6 0 -0.288962 1.656673 0.456408 12 1 0 2.340285 2.274694 -0.087859 13 1 0 4.198235 0.676705 -0.492478 14 1 0 -0.068281 2.705393 0.171990 15 8 0 -1.338292 1.299311 -0.449942 16 16 0 -1.956944 -0.270918 -0.466654 17 8 0 -3.203341 -0.321813 0.295229 18 1 0 -0.672782 1.637761 1.494241 19 1 0 -0.859764 -2.231370 0.446997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396544 0.000000 3 C 2.424666 1.403086 0.000000 4 C 2.798513 2.431544 1.410001 0.000000 5 C 2.422532 2.803094 2.432825 1.399184 0.000000 6 C 1.399211 2.424570 2.803752 2.422383 1.397367 7 H 4.387293 3.174456 2.148390 2.903830 4.200921 8 H 1.089380 2.156489 3.411171 3.887890 3.408728 9 H 2.156359 1.088240 2.164230 3.419994 3.891323 10 C 3.791393 2.515431 1.481598 2.491990 3.779644 11 C 4.300333 3.793623 2.500751 1.502932 2.534819 12 H 3.409020 3.892489 3.421239 2.161467 1.089424 13 H 2.160092 3.409884 3.892369 3.408572 2.157936 14 H 4.861729 4.612901 3.443776 2.194462 2.692457 15 O 4.921375 4.196288 2.884199 2.391827 3.520201 16 S 4.994815 3.904206 2.732897 3.086456 4.390116 17 O 6.235302 5.049977 3.851844 4.209179 5.581577 18 H 4.846623 4.218404 2.898223 2.180569 3.244835 19 H 4.050033 2.660449 2.169459 3.432272 4.595292 6 7 8 9 10 6 C 0.000000 7 H 4.800508 0.000000 8 H 2.159639 5.263931 0.000000 9 H 3.409308 3.377122 2.480882 0.000000 10 C 4.285091 1.110153 4.669343 2.738889 0.000000 11 C 3.811984 2.994188 5.389617 4.663508 2.840850 12 H 2.157965 4.987260 4.306915 4.980712 4.651972 13 H 1.088625 5.869202 2.486472 4.306194 5.373685 14 H 4.080151 4.091731 5.932360 5.566779 3.931620 15 O 4.651034 3.137341 5.971786 4.889787 2.728969 16 S 5.193965 2.450763 5.933124 4.237703 1.843886 17 O 6.459306 2.683745 7.167438 5.253798 2.618491 18 H 4.458772 2.650030 5.917770 4.988388 2.921928 19 H 4.839907 1.752173 4.738904 2.427115 1.104883 11 12 13 14 15 11 C 0.000000 12 H 2.755199 0.000000 13 H 4.689953 2.483800 0.000000 14 H 1.108787 2.460532 4.770771 0.000000 15 O 1.431877 3.822880 5.571587 1.994191 0.000000 16 S 2.711054 5.008973 6.227751 3.582366 1.687788 17 O 3.526186 6.133547 7.510050 4.359790 2.581033 18 H 1.106694 3.462268 5.347662 1.803776 2.082619 19 H 3.929731 5.552567 5.909557 5.007366 3.674126 16 17 18 19 16 S 0.000000 17 O 1.461698 0.000000 18 H 3.022787 3.417791 0.000000 19 H 2.425271 3.026846 4.012713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865271 0.6968721 0.5727798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707789649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782249189222E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113966 0.000076581 0.000161269 2 6 0.000112642 0.000022870 -0.000178080 3 6 0.000013402 -0.000045926 -0.000261443 4 6 0.000007383 -0.000037522 -0.000090298 5 6 0.000018593 0.000012239 0.000248294 6 6 0.000110681 0.000079688 0.000383957 7 1 0.000013841 -0.000050472 -0.000057146 8 1 0.000011118 0.000010712 0.000021637 9 1 0.000013694 0.000007074 -0.000029767 10 6 -0.000000093 -0.000197407 -0.000402995 11 6 -0.000058312 -0.000069906 -0.000260156 12 1 -0.000003191 -0.000003175 0.000034809 13 1 -0.000003571 0.000004682 0.000059536 14 1 -0.000004637 -0.000006778 -0.000023193 15 8 0.000094703 -0.000220521 -0.000512510 16 16 -0.000715042 -0.000004723 0.000202623 17 8 0.000280375 0.000408787 0.000795052 18 1 -0.000014832 -0.000002606 -0.000029637 19 1 0.000009280 0.000016403 -0.000061953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795052 RMS 0.000207092 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025524245 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.83549 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.969925 -1.072144 -0.202268 2 6 0 1.690523 -1.558804 0.074266 3 6 0 0.633565 -0.664777 0.303672 4 6 0 0.872848 0.723805 0.254304 5 6 0 2.156975 1.203022 -0.027424 6 6 0 3.204511 0.306341 -0.253342 7 1 0 -0.994896 -1.002862 1.662214 8 1 0 3.788029 -1.769114 -0.380228 9 1 0 1.515348 -2.632136 0.113681 10 6 0 -0.736169 -1.150378 0.592537 11 6 0 -0.290745 1.654854 0.448795 12 1 0 2.340613 2.275759 -0.075999 13 1 0 4.202818 0.680833 -0.472934 14 1 0 -0.069757 2.703299 0.163676 15 8 0 -1.336038 1.294825 -0.461333 16 16 0 -1.963802 -0.270968 -0.465362 17 8 0 -3.199751 -0.312892 0.314357 18 1 0 -0.678348 1.637149 1.485223 19 1 0 -0.856974 -2.235789 0.424506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424975 1.403236 0.000000 4 C 2.798504 2.431318 1.409912 0.000000 5 C 2.422362 2.802784 2.432915 1.399287 0.000000 6 C 1.399236 2.424511 2.804122 2.422527 1.397286 7 H 4.381884 3.168931 2.147516 2.907243 4.201797 8 H 1.089372 2.156462 3.411441 3.887874 3.408578 9 H 2.156198 1.088247 2.164288 3.419784 3.891019 10 C 3.791170 2.514806 1.481696 2.493171 3.780626 11 C 4.300276 3.793849 2.501219 1.502873 2.534220 12 H 3.408876 3.892181 3.421245 2.161480 1.089425 13 H 2.160142 3.409843 3.892731 3.408728 2.157923 14 H 4.860818 4.612168 3.443573 2.194337 2.691781 15 O 4.920464 4.194059 2.881771 2.391103 3.521057 16 S 5.005274 3.912008 2.737301 3.090967 4.398323 17 O 6.237649 5.052199 3.849447 4.202904 5.577573 18 H 4.847452 4.220955 2.901041 2.180726 3.242780 19 H 4.048713 2.659082 2.168960 3.432266 4.594949 6 7 8 9 10 6 C 0.000000 7 H 4.797749 0.000000 8 H 2.159655 5.256909 0.000000 9 H 3.409197 3.369542 2.480691 0.000000 10 C 4.285616 1.110365 4.668777 2.737561 0.000000 11 C 3.811601 3.005274 5.389549 4.663963 2.844010 12 H 2.157864 4.989626 4.306805 4.980409 4.653166 13 H 1.088614 5.865997 2.486541 4.306086 5.374213 14 H 4.079233 4.103308 5.931343 5.566141 3.934318 15 O 4.651553 3.147252 5.970792 4.886928 2.729377 16 S 5.204777 2.449699 5.944346 4.244395 1.843799 17 O 6.459126 2.674726 7.171617 5.258452 2.616868 18 H 4.457606 2.664806 5.918704 4.992015 2.927548 19 H 4.839171 1.752442 4.737240 2.425205 1.104964 11 12 13 14 15 11 C 0.000000 12 H 2.754084 0.000000 13 H 4.689394 2.483778 0.000000 14 H 1.108768 2.459699 4.769752 0.000000 15 O 1.431988 3.824719 5.572795 1.994468 0.000000 16 S 2.709906 5.016514 6.239647 3.581810 1.686953 17 O 3.514599 6.127734 7.510349 4.349365 2.580673 18 H 1.106676 3.458231 5.345530 1.803759 2.082984 19 H 3.931705 5.552400 5.908772 5.008227 3.671437 16 17 18 19 16 S 0.000000 17 O 1.461947 0.000000 18 H 3.016303 3.395742 0.000000 19 H 2.424346 3.032864 4.019537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912831 0.6959711 0.5721339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652622465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783292721999E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099913 0.000070598 0.000149281 2 6 0.000104440 0.000022442 -0.000164219 3 6 0.000011120 -0.000041970 -0.000240853 4 6 0.000006313 -0.000034342 -0.000084490 5 6 0.000011186 0.000009095 0.000230255 6 6 0.000096410 0.000071535 0.000355544 7 1 0.000013415 -0.000047386 -0.000056500 8 1 0.000009588 0.000009895 0.000019971 9 1 0.000012974 0.000007203 -0.000027498 10 6 -0.000002729 -0.000184490 -0.000373818 11 6 -0.000054286 -0.000063703 -0.000243843 12 1 -0.000003785 -0.000003641 0.000032296 13 1 -0.000005258 0.000003528 0.000055256 14 1 -0.000004284 -0.000006401 -0.000022192 15 8 0.000080825 -0.000205876 -0.000468950 16 16 -0.000657272 -0.000003664 0.000202669 17 8 0.000286216 0.000380314 0.000722365 18 1 -0.000013433 -0.000001827 -0.000027812 19 1 0.000008647 0.000018690 -0.000057460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722365 RMS 0.000191259 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028021569 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.10472 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973753 -1.070009 -0.197627 2 6 0 1.693051 -1.558499 0.069208 3 6 0 0.633792 -0.666274 0.295922 4 6 0 0.872222 0.722539 0.251744 5 6 0 2.157837 1.203712 -0.020208 6 6 0 3.207691 0.308842 -0.242009 7 1 0 -0.992183 -1.019726 1.652157 8 1 0 3.793462 -1.765740 -0.372988 9 1 0 1.518590 -2.632124 0.103687 10 6 0 -0.735501 -1.156076 0.580290 11 6 0 -0.292549 1.653086 0.441071 12 1 0 2.340774 2.276772 -0.064121 13 1 0 4.207181 0.684897 -0.453336 14 1 0 -0.071222 2.701202 0.155073 15 8 0 -1.333928 1.290325 -0.472621 16 16 0 -1.970557 -0.271005 -0.463994 17 8 0 -3.195748 -0.303910 0.333401 18 1 0 -0.683831 1.636768 1.476125 19 1 0 -0.854191 -2.240113 0.401691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425286 1.403387 0.000000 4 C 2.798499 2.431094 1.409824 0.000000 5 C 2.422189 2.802469 2.433002 1.399389 0.000000 6 C 1.399260 2.424449 2.804492 2.422674 1.397204 7 H 4.376401 3.163303 2.146648 2.910782 4.202750 8 H 1.089365 2.156435 3.411712 3.887861 3.408425 9 H 2.156037 1.088254 2.164345 3.419573 3.890710 10 C 3.790927 2.514163 1.481801 2.494376 3.781613 11 C 4.300222 3.794096 2.501720 1.502815 2.533596 12 H 3.408728 3.891867 3.421248 2.161494 1.089428 13 H 2.160192 3.409800 3.893092 3.408887 2.157911 14 H 4.859867 4.611408 3.443367 2.194205 2.691079 15 O 4.919645 4.191894 2.879385 2.390435 3.522017 16 S 5.015533 3.919690 2.741595 3.095288 4.406288 17 O 6.239523 5.054122 3.846829 4.196266 5.573046 18 H 4.848300 4.223590 2.903965 2.180877 3.240621 19 H 4.047404 2.657740 2.168467 3.432243 4.594588 6 7 8 9 10 6 C 0.000000 7 H 4.794987 0.000000 8 H 2.159670 5.249776 0.000000 9 H 3.409084 3.361781 2.480501 0.000000 10 C 4.286131 1.110575 4.668183 2.736201 0.000000 11 C 3.811203 3.016644 5.389485 4.664448 2.847275 12 H 2.157762 4.992105 4.306693 4.980101 4.654372 13 H 1.088604 5.862784 2.486613 4.305976 5.374726 14 H 4.078275 4.115183 5.930278 5.565475 3.937089 15 O 4.652181 3.157183 5.969889 4.884116 2.729764 16 S 5.215338 2.448652 5.955370 4.251035 1.843703 17 O 6.458374 2.665935 7.175304 5.262921 2.615331 18 H 4.456379 2.680118 5.919665 4.995767 2.933457 19 H 4.838430 1.752727 4.735592 2.423339 1.105043 11 12 13 14 15 11 C 0.000000 12 H 2.752925 0.000000 13 H 4.688809 2.483753 0.000000 14 H 1.108751 2.458844 4.768688 0.000000 15 O 1.432096 3.826668 5.574119 1.994743 0.000000 16 S 2.708686 5.023808 6.251265 3.581163 1.686156 17 O 3.502855 6.121358 7.509998 4.338797 2.580239 18 H 1.106663 3.454012 5.343302 1.803742 2.083329 19 H 3.933699 5.552209 5.907982 5.009037 3.668590 16 17 18 19 16 S 0.000000 17 O 1.462195 0.000000 18 H 3.009871 3.373690 0.000000 19 H 2.423442 3.039150 4.026616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957547 0.6951247 0.5715366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614990905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784252961348E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086779 0.000064403 0.000138334 2 6 0.000096790 0.000021941 -0.000149838 3 6 0.000009124 -0.000038190 -0.000220768 4 6 0.000005776 -0.000031214 -0.000079312 5 6 0.000004631 0.000005939 0.000211266 6 6 0.000083186 0.000063629 0.000327096 7 1 0.000013026 -0.000044271 -0.000056049 8 1 0.000008116 0.000009083 0.000018503 9 1 0.000012279 0.000007270 -0.000025131 10 6 -0.000005283 -0.000171561 -0.000345102 11 6 -0.000049767 -0.000057592 -0.000226942 12 1 -0.000004288 -0.000004048 0.000029630 13 1 -0.000006833 0.000002414 0.000050984 14 1 -0.000003903 -0.000006024 -0.000021076 15 8 0.000066953 -0.000190175 -0.000425082 16 16 -0.000601571 -0.000001787 0.000201809 17 8 0.000288940 0.000350171 0.000650498 18 1 -0.000011987 -0.000001128 -0.000025870 19 1 0.000008031 0.000021137 -0.000052952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650498 RMS 0.000175579 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031022216 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.37396 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977486 -1.067898 -0.192928 2 6 0 1.695548 -1.558190 0.064195 3 6 0 0.633987 -0.667768 0.288157 4 6 0 0.871519 0.721263 0.249122 5 6 0 2.158565 1.204359 -0.013010 6 6 0 3.210716 0.311295 -0.230643 7 1 0 -0.989462 -1.036886 1.641879 8 1 0 3.798789 -1.762393 -0.365661 9 1 0 1.521841 -2.632091 0.093765 10 6 0 -0.734850 -1.161821 0.567911 11 6 0 -0.294363 1.651372 0.433240 12 1 0 2.340768 2.277727 -0.052277 13 1 0 4.211332 0.688890 -0.433687 14 1 0 -0.072664 2.699104 0.146182 15 8 0 -1.331982 1.285833 -0.483777 16 16 0 -1.977216 -0.271017 -0.462549 17 8 0 -3.191339 -0.294898 0.352360 18 1 0 -0.689194 1.636622 1.466960 19 1 0 -0.851413 -2.244331 0.378500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425600 1.403539 0.000000 4 C 2.798500 2.430870 1.409735 0.000000 5 C 2.422014 2.802146 2.433085 1.399493 0.000000 6 C 1.399283 2.424385 2.804862 2.422827 1.397122 7 H 4.370829 3.157550 2.145786 2.914466 4.203797 8 H 1.089357 2.156409 3.411987 3.887854 3.408271 9 H 2.155874 1.088261 2.164402 3.419362 3.890394 10 C 3.790664 2.513498 1.481912 2.495607 3.782608 11 C 4.300176 3.794368 2.502258 1.502759 2.532946 12 H 3.408577 3.891547 3.421248 2.161507 1.089430 13 H 2.160241 3.409754 3.893452 3.409050 2.157899 14 H 4.858880 4.610624 3.443159 2.194068 2.690351 15 O 4.918959 4.189830 2.877060 2.389833 3.523093 16 S 5.025613 3.927273 2.745788 3.099418 4.414013 17 O 6.240935 5.055750 3.843992 4.189280 5.568011 18 H 4.849145 4.226295 2.906992 2.181018 3.238348 19 H 4.046108 2.656423 2.167977 3.432198 4.594204 6 7 8 9 10 6 C 0.000000 7 H 4.792226 0.000000 8 H 2.159685 5.242511 0.000000 9 H 3.408968 3.353800 2.480310 0.000000 10 C 4.286636 1.110785 4.667561 2.734806 0.000000 11 C 3.810791 3.028317 5.389427 4.664965 2.850653 12 H 2.157656 4.994723 4.306577 4.979787 4.655593 13 H 1.088593 5.859567 2.486686 4.305865 5.375224 14 H 4.077281 4.127378 5.929173 5.564786 3.939935 15 O 4.652947 3.167137 5.969124 4.881393 2.730132 16 S 5.225659 2.447618 5.966224 4.257648 1.843598 17 O 6.457064 2.657380 7.178509 5.267202 2.613878 18 H 4.455071 2.695998 5.920625 4.999626 2.939669 19 H 4.837683 1.753027 4.733964 2.421522 1.105121 11 12 13 14 15 11 C 0.000000 12 H 2.751719 0.000000 13 H 4.688199 2.483724 0.000000 14 H 1.108735 2.457966 4.767581 0.000000 15 O 1.432199 3.828725 5.575588 1.995010 0.000000 16 S 2.707400 5.030845 6.262618 3.580432 1.685396 17 O 3.490986 6.114437 7.509011 4.328128 2.579738 18 H 1.106656 3.449604 5.340956 1.803727 2.083652 19 H 3.935709 5.551990 5.907183 5.009787 3.665586 16 17 18 19 16 S 0.000000 17 O 1.462444 0.000000 18 H 3.003514 3.351691 0.000000 19 H 2.422553 3.045689 4.033963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999376 0.6943299 0.5709843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592200455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785130359109E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074421 0.000058096 0.000128043 2 6 0.000089525 0.000021394 -0.000135153 3 6 0.000007371 -0.000034592 -0.000201021 4 6 0.000005735 -0.000028079 -0.000074433 5 6 -0.000001100 0.000002863 0.000191696 6 6 0.000070944 0.000055983 0.000298645 7 1 0.000012668 -0.000041108 -0.000055781 8 1 0.000006681 0.000008282 0.000017156 9 1 0.000011596 0.000007286 -0.000022711 10 6 -0.000007725 -0.000158579 -0.000316621 11 6 -0.000044931 -0.000051619 -0.000209533 12 1 -0.000004700 -0.000004394 0.000026887 13 1 -0.000008303 0.000001348 0.000046711 14 1 -0.000003506 -0.000005654 -0.000019840 15 8 0.000053527 -0.000173731 -0.000381473 16 16 -0.000547779 0.000000457 0.000199997 17 8 0.000288675 0.000318818 0.000579656 18 1 -0.000010526 -0.000000518 -0.000023849 19 1 0.000007428 0.000023745 -0.000048375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579656 RMS 0.000160099 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034668175 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.64320 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981130 -1.065817 -0.188145 2 6 0 1.698019 -1.557879 0.059247 3 6 0 0.634152 -0.669259 0.280367 4 6 0 0.870742 0.719976 0.246419 5 6 0 2.159162 1.204961 -0.005855 6 6 0 3.213593 0.313693 -0.219246 7 1 0 -0.986731 -1.054369 1.631349 8 1 0 3.804021 -1.759082 -0.358194 9 1 0 1.525109 -2.632039 0.083953 10 6 0 -0.734215 -1.167612 0.555376 11 6 0 -0.296176 1.649718 0.425304 12 1 0 2.340594 2.278621 -0.040510 13 1 0 4.215273 0.692803 -0.413989 14 1 0 -0.074070 2.697009 0.137007 15 8 0 -1.330218 1.281371 -0.494779 16 16 0 -1.983785 -0.270993 -0.461028 17 8 0 -3.186527 -0.285886 0.371231 18 1 0 -0.694409 1.636713 1.457741 19 1 0 -0.848640 -2.248431 0.354885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396318 0.000000 3 C 2.425916 1.403692 0.000000 4 C 2.798507 2.430647 1.409646 0.000000 5 C 2.421837 2.801817 2.433162 1.399599 0.000000 6 C 1.399305 2.424316 2.805231 2.422985 1.397039 7 H 4.365159 3.151652 2.144929 2.918310 4.204955 8 H 1.089350 2.156382 3.412264 3.887854 3.408116 9 H 2.155711 1.088268 2.164460 3.419151 3.890071 10 C 3.790379 2.512810 1.482030 2.496864 3.783610 11 C 4.300138 3.794666 2.502833 1.502704 2.532270 12 H 3.408423 3.891220 3.421243 2.161520 1.089434 13 H 2.160291 3.409705 3.893812 3.409217 2.157886 14 H 4.857863 4.609818 3.442949 2.193924 2.689599 15 O 4.918438 4.187900 2.874815 2.389302 3.524295 16 S 5.035533 3.934773 2.749887 3.103357 4.421496 17 O 6.241890 5.057083 3.840940 4.181957 5.562482 18 H 4.849969 4.229057 2.910119 2.181148 3.235953 19 H 4.044824 2.655134 2.167489 3.432125 4.593792 6 7 8 9 10 6 C 0.000000 7 H 4.789469 0.000000 8 H 2.159701 5.235093 0.000000 9 H 3.408848 3.345567 2.480119 0.000000 10 C 4.287131 1.110993 4.666908 2.733373 0.000000 11 C 3.810366 3.040312 5.389379 4.665516 2.854145 12 H 2.157549 4.997502 4.306459 4.979467 4.656829 13 H 1.088583 5.856352 2.486762 4.305752 5.375708 14 H 4.076253 4.139909 5.928032 5.564076 3.942857 15 O 4.653873 3.177119 5.968536 4.878790 2.730488 16 S 5.235748 2.446597 5.976929 4.264255 1.843483 17 O 6.455206 2.649068 7.181234 5.271287 2.612505 18 H 4.453667 2.712474 5.921564 5.003579 2.946199 19 H 4.836925 1.753344 4.732357 2.419761 1.105197 11 12 13 14 15 11 C 0.000000 12 H 2.750465 0.000000 13 H 4.687566 2.483692 0.000000 14 H 1.108723 2.457064 4.766435 0.000000 15 O 1.432296 3.830891 5.577222 1.995268 0.000000 16 S 2.706056 5.037621 6.273710 3.579622 1.684673 17 O 3.479025 6.106987 7.507399 4.317397 2.579177 18 H 1.106655 3.445003 5.338475 1.803715 2.083952 19 H 3.937733 5.551735 5.906373 5.010471 3.662424 16 17 18 19 16 S 0.000000 17 O 1.462691 0.000000 18 H 2.997250 3.329796 0.000000 19 H 2.421679 3.052468 4.041587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038261 0.6935844 0.5704737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581999437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785925574397E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062726 0.000051744 0.000118111 2 6 0.000082547 0.000020822 -0.000120420 3 6 0.000005807 -0.000031140 -0.000181517 4 6 0.000006151 -0.000024940 -0.000069632 5 6 -0.000006019 -0.000000063 0.000171903 6 6 0.000059606 0.000048663 0.000270228 7 1 0.000012335 -0.000037876 -0.000055668 8 1 0.000005279 0.000007496 0.000015881 9 1 0.000010913 0.000007248 -0.000020280 10 6 -0.000010067 -0.000145559 -0.000288170 11 6 -0.000039911 -0.000045824 -0.000191665 12 1 -0.000005020 -0.000004682 0.000024112 13 1 -0.000009665 0.000000337 0.000042440 14 1 -0.000003108 -0.000005294 -0.000018488 15 8 0.000040895 -0.000156905 -0.000338633 16 16 -0.000495738 0.000002760 0.000197246 17 8 0.000285510 0.000286707 0.000510032 18 1 -0.000009085 0.000000005 -0.000021779 19 1 0.000006841 0.000026500 -0.000043700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510032 RMS 0.000144869 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039139955 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.91244 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984692 -1.063770 -0.183255 2 6 0 1.700469 -1.557569 0.054383 3 6 0 0.634289 -0.670747 0.272549 4 6 0 0.869893 0.718678 0.243621 5 6 0 2.159628 1.205515 0.001235 6 6 0 3.216323 0.316033 -0.207820 7 1 0 -0.983990 -1.072194 1.620540 8 1 0 3.809166 -1.755814 -0.350541 9 1 0 1.528396 -2.631970 0.074283 10 6 0 -0.733595 -1.173449 0.542664 11 6 0 -0.297983 1.648126 0.417265 12 1 0 2.340255 2.279453 -0.028855 13 1 0 4.219008 0.696632 -0.394250 14 1 0 -0.075430 2.694921 0.127550 15 8 0 -1.328647 1.276956 -0.505609 16 16 0 -1.990266 -0.270926 -0.459430 17 8 0 -3.181314 -0.276903 0.390015 18 1 0 -0.699451 1.637044 1.448477 19 1 0 -0.845873 -2.252401 0.330806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426236 1.403848 0.000000 4 C 2.798521 2.430425 1.409555 0.000000 5 C 2.421656 2.801478 2.433234 1.399706 0.000000 6 C 1.399326 2.424242 2.805600 2.423150 1.396956 7 H 4.359379 3.145593 2.144077 2.922329 4.206238 8 H 1.089342 2.156356 3.412544 3.887861 3.407959 9 H 2.155546 1.088276 2.164517 3.418939 3.889741 10 C 3.790073 2.512098 1.482154 2.498148 3.784621 11 C 4.300112 3.794993 2.503447 1.502651 2.531568 12 H 3.408266 3.890885 3.421234 2.161533 1.089438 13 H 2.160340 3.409653 3.894170 3.409390 2.157873 14 H 4.856820 4.608995 3.442738 2.193774 2.688823 15 O 4.918110 4.186127 2.872663 2.388849 3.525629 16 S 5.045304 3.942205 2.753896 3.107106 4.428738 17 O 6.242390 5.058118 3.837674 4.174314 5.556472 18 H 4.850758 4.231863 2.913343 2.181264 3.233429 19 H 4.043554 2.653875 2.167003 3.432020 4.593346 6 7 8 9 10 6 C 0.000000 7 H 4.786722 0.000000 8 H 2.159718 5.227509 0.000000 9 H 3.408725 3.337049 2.479928 0.000000 10 C 4.287615 1.111200 4.666224 2.731898 0.000000 11 C 3.809928 3.052641 5.389342 4.666104 2.857756 12 H 2.157438 5.000465 4.306339 4.979139 4.658081 13 H 1.088572 5.853146 2.486840 4.305638 5.376178 14 H 4.075195 4.152789 5.926862 5.563350 3.945857 15 O 4.654976 3.187131 5.968154 4.876338 2.730833 16 S 5.245608 2.445587 5.987501 4.270874 1.843356 17 O 6.452809 2.641006 7.183482 5.275168 2.611211 18 H 4.452154 2.729567 5.922464 5.007613 2.953055 19 H 4.836156 1.753676 4.730773 2.418062 1.105272 11 12 13 14 15 11 C 0.000000 12 H 2.749163 0.000000 13 H 4.686908 2.483656 0.000000 14 H 1.108713 2.456137 4.765253 0.000000 15 O 1.432387 3.833163 5.579037 1.995512 0.000000 16 S 2.704659 5.044130 6.284545 3.578742 1.683987 17 O 3.466999 6.099028 7.505173 4.306640 2.578565 18 H 1.106661 3.440205 5.335847 1.803705 2.084227 19 H 3.939767 5.551438 5.905550 5.011076 3.659101 16 17 18 19 16 S 0.000000 17 O 1.462938 0.000000 18 H 2.991097 3.308048 0.000000 19 H 2.420816 3.059475 4.049495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074141 0.6928866 0.5700025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582530816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786639496051E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051621 0.000045429 0.000108268 2 6 0.000075774 0.000020239 -0.000105842 3 6 0.000004411 -0.000027842 -0.000162199 4 6 0.000006977 -0.000021779 -0.000064721 5 6 -0.000010156 -0.000002792 0.000152189 6 6 0.000049134 0.000041709 0.000241929 7 1 0.000012023 -0.000034559 -0.000055692 8 1 0.000003905 0.000006728 0.000014632 9 1 0.000010224 0.000007168 -0.000017867 10 6 -0.000012319 -0.000132525 -0.000259625 11 6 -0.000034824 -0.000040249 -0.000173425 12 1 -0.000005249 -0.000004910 0.000021346 13 1 -0.000010912 -0.000000613 0.000038183 14 1 -0.000002719 -0.000004948 -0.000017027 15 8 0.000029319 -0.000140006 -0.000296965 16 16 -0.000445396 0.000004847 0.000193604 17 8 0.000279608 0.000254279 0.000441796 18 1 -0.000007691 0.000000435 -0.000019690 19 1 0.000006270 0.000029390 -0.000038895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445396 RMS 0.000129954 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044706424 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.18167 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988174 -1.061763 -0.178238 2 6 0 1.702898 -1.557260 0.049620 3 6 0 0.634399 -0.672228 0.264697 4 6 0 0.868975 0.717370 0.240719 5 6 0 2.159968 1.206019 0.008244 6 6 0 3.218910 0.318311 -0.196370 7 1 0 -0.981242 -1.090378 1.609427 8 1 0 3.814228 -1.752595 -0.342667 9 1 0 1.531703 -2.631888 0.064789 10 6 0 -0.732992 -1.179328 0.529758 11 6 0 -0.299775 1.646601 0.409128 12 1 0 2.339754 2.280220 -0.017346 13 1 0 4.222539 0.700371 -0.374482 14 1 0 -0.076734 2.692842 0.117818 15 8 0 -1.327278 1.272605 -0.516254 16 16 0 -1.996664 -0.270809 -0.457755 17 8 0 -3.175705 -0.267975 0.408708 18 1 0 -0.704302 1.637616 1.439177 19 1 0 -0.843109 -2.256222 0.306228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.426559 1.404005 0.000000 4 C 2.798543 2.430204 1.409463 0.000000 5 C 2.421474 2.801132 2.433299 1.399816 0.000000 6 C 1.399347 2.424164 2.805967 2.423322 1.396872 7 H 4.353484 3.139360 2.143231 2.926537 4.207663 8 H 1.089335 2.156329 3.412828 3.887876 3.407801 9 H 2.155380 1.088284 2.164575 3.418726 3.889402 10 C 3.789744 2.511359 1.482284 2.499461 3.785641 11 C 4.300098 3.795349 2.504099 1.502601 2.530841 12 H 3.408105 3.890543 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894526 3.409568 2.157860 14 H 4.855756 4.608157 3.442526 2.193618 2.688026 15 O 4.917993 4.184533 2.870616 2.388477 3.527098 16 S 5.054933 3.949575 2.757819 3.110667 4.435737 17 O 6.242437 5.058851 3.834195 4.166361 5.549995 18 H 4.851501 4.234704 2.916660 2.181365 3.230772 19 H 4.042298 2.652650 2.166516 3.431877 4.592862 6 7 8 9 10 6 C 0.000000 7 H 4.783992 0.000000 8 H 2.159736 5.219744 0.000000 9 H 3.408599 3.328220 2.479737 0.000000 10 C 4.288090 1.111406 4.665508 2.730379 0.000000 11 C 3.809478 3.065318 5.389318 4.666728 2.861487 12 H 2.157324 5.003632 4.306216 4.978804 4.659352 13 H 1.088561 5.849958 2.486920 4.305521 5.376635 14 H 4.074111 4.166028 5.925668 5.562610 3.948933 15 O 4.656268 3.197179 5.968002 4.874059 2.731171 16 S 5.255244 2.444589 5.997949 4.277513 1.843219 17 O 6.449880 2.633200 7.185251 5.278831 2.609994 18 H 4.450524 2.747296 5.923310 5.011719 2.960244 19 H 4.835372 1.754024 4.729217 2.416434 1.105347 11 12 13 14 15 11 C 0.000000 12 H 2.747811 0.000000 13 H 4.686227 2.483615 0.000000 14 H 1.108706 2.455187 4.764037 0.000000 15 O 1.432469 3.835534 5.581041 1.995741 0.000000 16 S 2.703216 5.050369 6.295126 3.577798 1.683337 17 O 3.454935 6.090576 7.502340 4.295891 2.577911 18 H 1.106673 3.435211 5.333062 1.803699 2.084477 19 H 3.941806 5.551092 5.904710 5.011593 3.655614 16 17 18 19 16 S 0.000000 17 O 1.463183 0.000000 18 H 2.985069 3.286485 0.000000 19 H 2.419963 3.066697 4.057687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106950 0.6922352 0.5695687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592312552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787273251470E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041047 0.000039203 0.000098327 2 6 0.000069180 0.000019657 -0.000091612 3 6 0.000003145 -0.000024676 -0.000143047 4 6 0.000008149 -0.000018620 -0.000059554 5 6 -0.000013522 -0.000005290 0.000132796 6 6 0.000039487 0.000035177 0.000213852 7 1 0.000011731 -0.000031143 -0.000055835 8 1 0.000002560 0.000005987 0.000013373 9 1 0.000009526 0.000007047 -0.000015509 10 6 -0.000014478 -0.000119520 -0.000230896 11 6 -0.000029761 -0.000034941 -0.000154903 12 1 -0.000005391 -0.000005082 0.000018623 13 1 -0.000012041 -0.000001497 0.000033956 14 1 -0.000002351 -0.000004621 -0.000015467 15 8 0.000018981 -0.000123308 -0.000256792 16 16 -0.000396726 0.000006503 0.000189102 17 8 0.000271112 0.000221953 0.000375134 18 1 -0.000006365 0.000000773 -0.000017609 19 1 0.000005717 0.000032399 -0.000033940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396726 RMS 0.000115421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051751250 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.45091 # 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 2.991576 -1.059799 -0.173082 2 6 0 1.705308 -1.556956 0.044972 3 6 0 0.634482 -0.673703 0.256812 4 6 0 0.867991 0.716055 0.237705 5 6 0 2.160183 1.206474 0.015156 6 6 0 3.221353 0.320524 -0.184903 7 1 0 -0.978487 -1.108936 1.597984 8 1 0 3.819206 -1.749432 -0.334543 9 1 0 1.535030 -2.631793 0.055496 10 6 0 -0.732404 -1.185245 0.516644 11 6 0 -0.301547 1.645147 0.400896 12 1 0 2.339094 2.280922 -0.006008 13 1 0 4.225866 0.704016 -0.354695 14 1 0 -0.077976 2.690776 0.107818 15 8 0 -1.326118 1.268331 -0.526705 16 16 0 -2.002978 -0.270636 -0.456002 17 8 0 -3.169703 -0.259126 0.427308 18 1 0 -0.708947 1.638433 1.429851 19 1 0 -0.840351 -2.259878 0.281123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426885 1.404165 0.000000 4 C 2.798574 2.429984 1.409368 0.000000 5 C 2.421289 2.800776 2.433357 1.399928 0.000000 6 C 1.399367 2.424081 2.806332 2.423500 1.396787 7 H 4.347470 3.132942 2.142392 2.930944 4.209242 8 H 1.089327 2.156303 3.413116 3.887899 3.407643 9 H 2.155213 1.088293 2.164632 3.418513 3.889054 10 C 3.789392 2.510594 1.482419 2.500803 3.786671 11 C 4.300099 3.795736 2.504791 1.502552 2.530088 12 H 3.407941 3.890192 3.421196 2.161561 1.089447 13 H 2.160439 3.409537 3.894880 3.409751 2.157846 14 H 4.854675 4.607307 3.442312 2.193456 2.687210 15 O 4.918101 4.183132 2.868683 2.388189 3.528701 16 S 5.064424 3.956889 2.761659 3.114041 4.442494 17 O 6.242028 5.059276 3.830505 4.158113 5.543063 18 H 4.852187 4.237573 2.920067 2.181450 3.227980 19 H 4.041059 2.651461 2.166028 3.431690 4.592335 6 7 8 9 10 6 C 0.000000 7 H 4.781286 0.000000 8 H 2.159754 5.211790 0.000000 9 H 3.408468 3.319056 2.479546 0.000000 10 C 4.288555 1.111610 4.664759 2.728812 0.000000 11 C 3.809017 3.078350 5.389308 4.667391 2.865337 12 H 2.157207 5.007022 4.306091 4.978461 4.660642 13 H 1.088550 5.846798 2.487004 4.305401 5.377079 14 H 4.073003 4.179632 5.924454 5.561859 3.952083 15 O 4.657752 3.207265 5.968096 4.871970 2.731503 16 S 5.264656 2.443601 6.008278 4.284179 1.843070 17 O 6.446425 2.625659 7.186534 5.282263 2.608851 18 H 4.448772 2.765674 5.924093 5.015886 2.967769 19 H 4.834573 1.754387 4.727691 2.414883 1.105422 11 12 13 14 15 11 C 0.000000 12 H 2.746410 0.000000 13 H 4.685522 2.483570 0.000000 14 H 1.108701 2.454214 4.762792 0.000000 15 O 1.432543 3.838000 5.583239 1.995953 0.000000 16 S 2.701734 5.056336 6.305450 3.576798 1.682723 17 O 3.442858 6.081649 7.498908 4.285181 2.577222 18 H 1.106692 3.430020 5.330114 1.803696 2.084702 19 H 3.943841 5.550692 5.903854 5.012008 3.651960 16 17 18 19 16 S 0.000000 17 O 1.463426 0.000000 18 H 2.979178 3.265141 0.000000 19 H 2.419119 3.074128 4.066162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136623 0.6916295 0.5691710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610202641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787828209855E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030998 0.000033147 0.000088145 2 6 0.000062725 0.000019087 -0.000077889 3 6 0.000001995 -0.000021664 -0.000124071 4 6 0.000009621 -0.000015462 -0.000054059 5 6 -0.000016164 -0.000007529 0.000113944 6 6 0.000030652 0.000029078 0.000186109 7 1 0.000011456 -0.000027621 -0.000056080 8 1 0.000001246 0.000005278 0.000012082 9 1 0.000008816 0.000006895 -0.000013233 10 6 -0.000016539 -0.000106601 -0.000201944 11 6 -0.000024805 -0.000029934 -0.000136208 12 1 -0.000005450 -0.000005201 0.000015977 13 1 -0.000013051 -0.000002312 0.000029775 14 1 -0.000002009 -0.000004319 -0.000013820 15 8 0.000010006 -0.000107043 -0.000218355 16 16 -0.000349755 0.000007564 0.000183781 17 8 0.000260195 0.000190111 0.000310227 18 1 -0.000005120 0.000001018 -0.000015558 19 1 0.000005183 0.000035510 -0.000028821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349755 RMS 0.000101350 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060848535 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.72015 # 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 2.994897 -1.057883 -0.167776 2 6 0 1.707696 -1.556657 0.040452 3 6 0 0.634540 -0.675167 0.248894 4 6 0 0.866945 0.714735 0.234577 5 6 0 2.160277 1.206879 0.021960 6 6 0 3.223653 0.322669 -0.173424 7 1 0 -0.975730 -1.127875 1.586191 8 1 0 3.824097 -1.746332 -0.326152 9 1 0 1.538373 -2.631689 0.046428 10 6 0 -0.731832 -1.191196 0.503310 11 6 0 -0.303295 1.643767 0.392575 12 1 0 2.338280 2.281560 0.005137 13 1 0 4.228989 0.707563 -0.334905 14 1 0 -0.079149 2.688726 0.097555 15 8 0 -1.325168 1.264145 -0.536954 16 16 0 -2.009209 -0.270405 -0.454170 17 8 0 -3.163311 -0.250379 0.445812 18 1 0 -0.713377 1.639494 1.420504 19 1 0 -0.837597 -2.263350 0.255470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396074 0.000000 3 C 2.427215 1.404327 0.000000 4 C 2.798614 2.429767 1.409271 0.000000 5 C 2.421103 2.800411 2.433407 1.400043 0.000000 6 C 1.399387 2.423992 2.806696 2.423687 1.396701 7 H 4.341333 3.126329 2.141559 2.935561 4.210989 8 H 1.089320 2.156277 3.413407 3.887932 3.407483 9 H 2.155044 1.088302 2.164691 3.418299 3.888698 10 C 3.789016 2.509800 1.482560 2.502175 3.787711 11 C 4.300114 3.796155 2.505521 1.502507 2.529311 12 H 3.407774 3.889832 3.421167 2.161576 1.089453 13 H 2.160489 3.409473 3.895231 3.409941 2.157832 14 H 4.853580 4.606447 3.442097 2.193287 2.686376 15 O 4.918442 4.181935 2.866870 2.387985 3.530438 16 S 5.073778 3.964149 2.765418 3.117232 4.449009 17 O 6.241160 5.059386 3.826603 4.149581 5.535688 18 H 4.852811 4.240462 2.923561 2.181518 3.225053 19 H 4.039839 2.650313 2.165537 3.431455 4.591760 6 7 8 9 10 6 C 0.000000 7 H 4.778613 0.000000 8 H 2.159774 5.203641 0.000000 9 H 3.408334 3.309537 2.479356 0.000000 10 C 4.289012 1.111812 4.663976 2.727195 0.000000 11 C 3.808546 3.091745 5.389314 4.668093 2.869307 12 H 2.157087 5.010652 4.305964 4.978110 4.661952 13 H 1.088540 5.843675 2.487090 4.305280 5.377512 14 H 4.071874 4.193607 5.923226 5.561098 3.955304 15 O 4.659432 3.217392 5.968445 4.870085 2.731830 16 S 5.273841 2.442624 6.018489 4.290874 1.842909 17 O 6.442449 2.618392 7.187327 5.285449 2.607783 18 H 4.446892 2.784711 5.924804 5.020107 2.975633 19 H 4.833756 1.754766 4.726201 2.413421 1.105497 11 12 13 14 15 11 C 0.000000 12 H 2.744960 0.000000 13 H 4.684795 2.483521 0.000000 14 H 1.108700 2.453220 4.761521 0.000000 15 O 1.432607 3.840553 5.585630 1.996146 0.000000 16 S 2.700218 5.062030 6.315517 3.575750 1.682144 17 O 3.430790 6.072266 7.494883 4.274538 2.576506 18 H 1.106718 3.424634 5.327001 1.803697 2.084903 19 H 3.945864 5.550231 5.902978 5.012308 3.648134 16 17 18 19 16 S 0.000000 17 O 1.463667 0.000000 18 H 2.973432 3.244044 0.000000 19 H 2.418283 3.081757 4.074914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163100 0.6910691 0.5688084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635365481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788305979160E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-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 0.000021484 0.000027321 0.000077645 2 6 0.000056397 0.000018539 -0.000064820 3 6 0.000000946 -0.000018823 -0.000105311 4 6 0.000011346 -0.000012319 -0.000048202 5 6 -0.000018126 -0.000009497 0.000095808 6 6 0.000022618 0.000023431 0.000158814 7 1 0.000011201 -0.000023990 -0.000056410 8 1 -0.000000032 0.000004606 0.000010741 9 1 0.000008098 0.000006717 -0.000011060 10 6 -0.000018497 -0.000093833 -0.000172772 11 6 -0.000020024 -0.000025269 -0.000117449 12 1 -0.000005430 -0.000005272 0.000013434 13 1 -0.000013938 -0.000003056 0.000025659 14 1 -0.000001702 -0.000004043 -0.000012099 15 8 0.000002462 -0.000091402 -0.000181837 16 16 -0.000304532 0.000007925 0.000177688 17 8 0.000247028 0.000159096 0.000247260 18 1 -0.000003967 0.000001169 -0.000013558 19 1 0.000004668 0.000038698 -0.000023531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304532 RMS 0.000087838 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072885538 at pt 286 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.98938 # 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 2.998134 -1.056018 -0.162313 2 6 0 1.710060 -1.556365 0.036073 3 6 0 0.634571 -0.676620 0.240948 4 6 0 0.865838 0.713411 0.231333 5 6 0 2.160252 1.207234 0.028648 6 6 0 3.225810 0.324744 -0.161941 7 1 0 -0.972973 -1.147201 1.574027 8 1 0 3.828896 -1.743302 -0.317480 9 1 0 1.541726 -2.631578 0.037607 10 6 0 -0.731277 -1.197174 0.489750 11 6 0 -0.305014 1.642466 0.384168 12 1 0 2.337316 2.282135 0.016074 13 1 0 4.231906 0.711008 -0.315126 14 1 0 -0.080248 2.686695 0.087038 15 8 0 -1.324430 1.260057 -0.547000 16 16 0 -2.015356 -0.270114 -0.452260 17 8 0 -3.156533 -0.241753 0.464215 18 1 0 -0.717587 1.640803 1.411143 19 1 0 -0.834847 -2.266616 0.229253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427548 1.404492 0.000000 4 C 2.798665 2.429551 1.409171 0.000000 5 C 2.420914 2.800037 2.433450 1.400160 0.000000 6 C 1.399407 2.423898 2.807057 2.423880 1.396614 7 H 4.335075 3.119516 2.140734 2.940396 4.212915 8 H 1.089312 2.156250 3.413702 3.887975 3.407322 9 H 2.154873 1.088312 2.164749 3.418085 3.888333 10 C 3.788617 2.508977 1.482707 2.503576 3.788764 11 C 4.300145 3.796605 2.506290 1.502463 2.528509 12 H 3.407605 3.889464 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895581 3.410137 2.157817 14 H 4.852475 4.605578 3.441880 2.193114 2.685526 15 O 4.919019 4.180948 2.865181 2.387864 3.532303 16 S 5.082991 3.971351 2.769097 3.120240 4.455281 17 O 6.239831 5.059173 3.822490 4.140778 5.527882 18 H 4.853369 4.243367 2.927138 2.181569 3.221991 19 H 4.038640 2.649212 2.165044 3.431165 4.591132 6 7 8 9 10 6 C 0.000000 7 H 4.775980 0.000000 8 H 2.159796 5.195294 0.000000 9 H 3.408196 3.299647 2.479167 0.000000 10 C 4.289461 1.112012 4.663160 2.725526 0.000000 11 C 3.808064 3.105506 5.389336 4.668833 2.873395 12 H 2.156964 5.014536 4.305835 4.977751 4.663285 13 H 1.088529 5.840600 2.487179 4.305156 5.377934 14 H 4.070728 4.207950 5.921986 5.560330 3.958592 15 O 4.661305 3.227563 5.969055 4.868412 2.732153 16 S 5.282799 2.441656 6.028576 4.297594 1.842737 17 O 6.437957 2.611408 7.187622 5.288374 2.606788 18 H 4.444883 2.804411 5.925438 5.024374 2.983834 19 H 4.832920 1.755159 4.724752 2.412059 1.105573 11 12 13 14 15 11 C 0.000000 12 H 2.743461 0.000000 13 H 4.684045 2.483466 0.000000 14 H 1.108702 2.452208 4.760226 0.000000 15 O 1.432661 3.843186 5.588210 1.996319 0.000000 16 S 2.698674 5.067452 6.325321 3.574661 1.681599 17 O 3.418749 6.062443 7.490271 4.263988 2.575769 18 H 1.106750 3.419058 5.323721 1.803703 2.085078 19 H 3.947865 5.549703 5.902083 5.012477 3.644129 16 17 18 19 16 S 0.000000 17 O 1.463904 0.000000 18 H 2.967841 3.223220 0.000000 19 H 2.417453 3.089579 4.083936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186323 0.6905539 0.5684803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667230957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788708399513E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012509 0.000021773 0.000066799 2 6 0.000050217 0.000018017 -0.000052520 3 6 -0.000000011 -0.000016159 -0.000086817 4 6 0.000013268 -0.000009217 -0.000041973 5 6 -0.000019449 -0.000011187 0.000078514 6 6 0.000015378 0.000018248 0.000132082 7 1 0.000010969 -0.000020247 -0.000056811 8 1 -0.000001267 0.000003976 0.000009335 9 1 0.000007373 0.000006519 -0.000009015 10 6 -0.000020362 -0.000081281 -0.000143440 11 6 -0.000015475 -0.000020979 -0.000098748 12 1 -0.000005341 -0.000005300 0.000011004 13 1 -0.000014702 -0.000003726 0.000021652 14 1 -0.000001431 -0.000003798 -0.000010316 15 8 -0.000003655 -0.000076574 -0.000147355 16 16 -0.000261059 0.000007571 0.000170863 17 8 0.000231773 0.000129195 0.000186437 18 1 -0.000002908 0.000001226 -0.000011623 19 1 0.000004172 0.000041943 -0.000018068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261059 RMS 0.000075006 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089317305 at pt 285 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 14.25862 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001358 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 2.765794 -1.139928 -0.433460 2 6 0 1.613939 -1.555154 0.141867 3 6 0 0.631929 -0.606473 0.667730 4 6 0 0.934312 0.819851 0.535278 5 6 0 2.180861 1.198782 -0.126046 6 6 0 3.058432 0.272961 -0.575840 7 1 0 -1.201879 -0.464287 1.803690 8 1 0 3.505339 -1.848416 -0.806896 9 1 0 1.384592 -2.614240 0.253295 10 6 0 -0.573665 -1.047023 1.138058 11 6 0 0.021369 1.772597 0.884816 12 1 0 2.378240 2.266309 -0.231221 13 1 0 3.995283 0.552333 -1.052763 14 1 0 0.135095 2.813772 0.607698 15 8 0 -1.424192 1.184611 -0.548427 16 16 0 -1.942427 -0.165669 -0.591432 17 8 0 -3.208544 -0.652980 -0.150567 18 1 0 -0.820747 1.596236 1.543929 19 1 0 -0.834767 -2.097291 1.157469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352843 0.000000 3 C 2.459791 1.463172 0.000000 4 C 2.851932 2.501463 1.464028 0.000000 5 C 2.430271 2.824419 2.507631 1.461103 0.000000 6 C 1.449885 2.437965 2.864924 2.458772 1.352624 7 H 4.604754 3.446806 2.161822 2.796639 4.234691 8 H 1.090108 2.136247 3.460265 3.940972 3.391640 9 H 2.133763 1.089347 2.183892 3.474945 3.913704 10 C 3.691922 2.456869 1.367022 2.474380 3.772136 11 C 4.213375 3.763267 2.465742 1.365052 2.452450 12 H 3.434174 3.914962 3.480027 2.182817 1.090703 13 H 2.181497 3.396976 3.951592 3.458756 2.137483 14 H 4.861721 4.635891 3.456663 2.149351 2.707716 15 O 4.792983 4.148862 2.985742 2.621070 3.629740 16 S 4.810560 3.887948 2.899502 3.242893 4.368045 17 O 6.000821 4.914852 3.926959 4.450041 5.698711 18 H 4.925438 4.221935 2.780273 2.168036 3.457807 19 H 4.051127 2.705830 2.147924 3.467921 4.648173 6 7 8 9 10 6 C 0.000000 7 H 4.935174 0.000000 8 H 2.180219 5.557776 0.000000 9 H 3.438769 3.703492 2.491597 0.000000 10 C 4.227521 1.085034 4.589483 2.659651 0.000000 11 C 3.688655 2.710040 5.302044 4.636975 2.892828 12 H 2.134211 4.941079 4.304964 5.004182 4.644010 13 H 1.087748 6.016921 2.462538 4.306818 5.313466 14 H 4.049984 3.736785 5.924155 5.581232 3.960979 15 O 4.574470 2.881100 5.793646 4.792003 2.923665 16 S 5.020083 2.524717 5.705806 4.216411 2.375170 17 O 6.349268 2.807388 6.850990 5.010643 2.959461 18 H 4.614380 2.111514 6.008912 4.925176 2.685628 19 H 4.876418 1.794178 4.770449 2.451596 1.082411 11 12 13 14 15 11 C 0.000000 12 H 2.654078 0.000000 13 H 4.586421 2.495491 0.000000 14 H 1.083408 2.456664 4.772032 0.000000 15 O 2.118858 3.966003 5.479493 2.534199 0.000000 16 S 3.129325 4.971160 5.998730 3.825059 1.446952 17 O 4.169865 6.304038 7.359474 4.875782 2.592092 18 H 1.083832 3.719364 5.570161 1.809021 2.216198 19 H 3.972825 5.594003 5.935909 5.036012 3.745448 16 17 18 19 16 S 0.000000 17 O 1.426494 0.000000 18 H 2.987012 3.692135 0.000000 19 H 2.831383 3.071125 3.713716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973702 0.6882102 0.5905251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9627252966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= -0.008558 0.007194 0.006240 Rot= 0.999979 0.005715 -0.002458 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387114370432E-02 A.U. after 19 cycles NFock= 18 Conv=0.62D-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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075929 0.000009509 -0.000122828 2 6 -0.000054492 -0.000053318 -0.000016576 3 6 0.000392617 0.000078192 0.000133210 4 6 0.000502690 -0.000090141 0.000209492 5 6 0.000123493 0.000080085 0.000065459 6 6 0.000089433 -0.000129589 -0.000125715 7 1 0.000085953 -0.000064905 -0.000010284 8 1 -0.000001466 -0.000001597 -0.000015388 9 1 0.000000468 -0.000007311 -0.000016867 10 6 0.000574944 -0.000318938 0.001395312 11 6 0.000885351 0.000611916 0.001374622 12 1 0.000022739 0.000002316 -0.000012123 13 1 -0.000001434 -0.000011881 -0.000024540 14 1 0.000215382 0.000060390 0.000275792 15 8 -0.001254736 0.000174248 -0.001496630 16 16 -0.001753907 0.000022122 -0.001602384 17 8 -0.000157741 -0.000419704 -0.000107372 18 1 0.000165946 0.000094454 -0.000060468 19 1 0.000088833 -0.000035848 0.000157289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753907 RMS 0.000528465 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 = 0.000003667 at pt 16 Maximum DWI gradient std dev = 0.086746426 at pt 17 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.26913 # 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 2.765651 -1.141029 -0.434555 2 6 0 1.614792 -1.555886 0.140775 3 6 0 0.632736 -0.607287 0.670821 4 6 0 0.936563 0.822397 0.538749 5 6 0 2.183932 1.199056 -0.126090 6 6 0 3.059060 0.273018 -0.577060 7 1 0 -1.201384 -0.461889 1.803385 8 1 0 3.505129 -1.848922 -0.809104 9 1 0 1.384585 -2.614934 0.251440 10 6 0 -0.563319 -1.050273 1.152999 11 6 0 0.036476 1.777648 0.899936 12 1 0 2.381447 2.266544 -0.231860 13 1 0 3.995422 0.550885 -1.055973 14 1 0 0.157623 2.821029 0.635415 15 8 0 -1.436056 1.183124 -0.560955 16 16 0 -1.949298 -0.164058 -0.598123 17 8 0 -3.209947 -0.656713 -0.151549 18 1 0 -0.819600 1.599322 1.539417 19 1 0 -0.825518 -2.100051 1.174175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351883 0.000000 3 C 2.460907 1.464658 0.000000 4 C 2.854457 2.504917 1.467566 0.000000 5 C 2.430956 2.825746 2.510807 1.462809 0.000000 6 C 1.451180 2.438459 2.866913 2.460049 1.351581 7 H 4.605103 3.448471 2.160518 2.796340 4.235797 8 H 1.090059 2.135770 3.461572 3.943372 3.391496 9 H 2.133150 1.089415 2.184446 3.478292 3.915100 10 C 3.689256 2.454468 1.363554 2.476660 3.773982 11 C 4.212830 3.765615 2.468994 1.361293 2.449299 12 H 3.435149 3.916322 3.483062 2.183366 1.090747 13 H 2.181987 3.396776 3.953585 3.460270 2.136891 14 H 4.862566 4.639547 3.461262 2.147236 2.704924 15 O 4.803333 4.159601 3.000457 2.639848 3.646049 16 S 4.817881 3.896908 2.910939 3.254807 4.377726 17 O 6.001869 4.916510 3.930006 4.456212 5.704249 18 H 4.925456 4.223483 2.780802 2.165424 3.457648 19 H 4.050214 2.705392 2.146675 3.471224 4.650977 6 7 8 9 10 6 C 0.000000 7 H 4.935382 0.000000 8 H 2.180700 5.558797 0.000000 9 H 3.439556 3.705587 2.491633 0.000000 10 C 4.226800 1.084585 4.586934 2.656182 0.000000 11 C 3.685301 2.713677 5.301357 4.640336 2.901884 12 H 2.133651 4.941988 4.304989 5.005610 4.646585 13 H 1.087815 6.017344 2.461790 4.306763 5.312757 14 H 4.047319 3.740134 5.924599 5.585925 3.971728 15 O 4.586352 2.889852 5.802603 4.800130 2.947435 16 S 5.027438 2.532848 5.712622 4.224136 2.402653 17 O 6.351843 2.809635 6.851714 5.010664 2.976806 18 H 4.613303 2.112825 6.009095 4.927197 2.689861 19 H 4.877317 1.794647 4.769797 2.449714 1.082234 11 12 13 14 15 11 C 0.000000 12 H 2.649315 0.000000 13 H 4.582988 2.495508 0.000000 14 H 1.083186 2.450513 4.768967 0.000000 15 O 2.157780 3.981888 5.490512 2.579504 0.000000 16 S 3.155583 4.979691 6.005037 3.856355 1.442117 17 O 4.191778 6.309957 7.361631 4.904541 2.588301 18 H 1.083329 3.718778 5.569533 1.806862 2.228183 19 H 3.981808 5.597205 5.936538 5.047163 3.763333 16 17 18 19 16 S 0.000000 17 O 1.425262 0.000000 18 H 2.992458 3.696325 0.000000 19 H 2.855169 3.086466 3.717365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829016 0.6853049 0.5889741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5799169137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000384 0.000090 0.000341 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422816785141E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-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 0.000043373 -0.000073972 -0.000188256 2 6 0.000023261 -0.000081079 -0.000085554 3 6 0.000353297 0.000023169 0.000340274 4 6 0.000532049 0.000119739 0.000421474 5 6 0.000333074 0.000066708 0.000063015 6 6 0.000119485 -0.000099159 -0.000187223 7 1 0.000065183 -0.000027655 -0.000000349 8 1 -0.000004268 -0.000005046 -0.000028385 9 1 -0.000000506 -0.000007864 -0.000023155 10 6 0.001167439 -0.000417312 0.002063566 11 6 0.001746905 0.000801788 0.002077513 12 1 0.000038600 0.000001845 -0.000009051 13 1 -0.000000940 -0.000018371 -0.000038702 14 1 0.000284090 0.000046271 0.000367961 15 8 -0.002051226 -0.000006677 -0.002295332 16 16 -0.002647691 0.000343383 -0.002452347 17 8 -0.000255965 -0.000713862 -0.000188459 18 1 0.000128347 0.000086606 -0.000062269 19 1 0.000125494 -0.000038511 0.000225278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647691 RMS 0.000819829 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 = 0.000002060 at pt 18 Maximum DWI gradient std dev = 0.039096173 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.53828 # 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 2.765536 -1.142086 -0.435860 2 6 0 1.615603 -1.556474 0.139797 3 6 0 0.633930 -0.607819 0.673972 4 6 0 0.939246 0.824716 0.542364 5 6 0 2.187165 1.199249 -0.125861 6 6 0 3.059804 0.272879 -0.578390 7 1 0 -1.199997 -0.459613 1.804256 8 1 0 3.504644 -1.849569 -0.811775 9 1 0 1.384430 -2.615465 0.249562 10 6 0 -0.553187 -1.053024 1.167895 11 6 0 0.051172 1.782467 0.914917 12 1 0 2.384959 2.266663 -0.232216 13 1 0 3.995522 0.549356 -1.059501 14 1 0 0.180582 2.827902 0.663656 15 8 0 -1.447731 1.182117 -0.573500 16 16 0 -1.956450 -0.162553 -0.604920 17 8 0 -3.211501 -0.660890 -0.152595 18 1 0 -0.817357 1.602805 1.536302 19 1 0 -0.815641 -2.102511 1.191913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351090 0.000000 3 C 2.461892 1.465938 0.000000 4 C 2.856671 2.507905 1.470611 0.000000 5 C 2.431556 2.826883 2.513517 1.464275 0.000000 6 C 1.452252 2.438861 2.868607 2.461175 1.350720 7 H 4.605360 3.449802 2.159350 2.796111 4.236749 8 H 1.090011 2.135385 3.462714 3.945473 3.391389 9 H 2.132628 1.089473 2.184952 3.481202 3.916295 10 C 3.686988 2.452366 1.360667 2.478822 3.775721 11 C 4.212527 3.767862 2.472069 1.358218 2.446595 12 H 3.435969 3.917484 3.485674 2.183866 1.090782 13 H 2.182378 3.396594 3.955286 3.461592 2.136399 14 H 4.863305 4.642895 3.465517 2.145469 2.702263 15 O 4.813780 4.170454 3.015521 2.659050 3.662396 16 S 4.825476 3.906044 2.922994 3.267418 4.387886 17 O 6.003063 4.918181 3.933620 4.463037 5.710204 18 H 4.925542 4.224993 2.781493 2.163097 3.457281 19 H 4.049307 2.704820 2.145605 3.474220 4.653492 6 7 8 9 10 6 C 0.000000 7 H 4.935530 0.000000 8 H 2.181086 5.559608 0.000000 9 H 3.440191 3.707294 2.491654 0.000000 10 C 4.226256 1.084184 4.584710 2.653095 0.000000 11 C 3.682484 2.717218 5.300907 4.643498 2.910199 12 H 2.133173 4.942844 4.304991 5.006829 4.649015 13 H 1.087876 6.017686 2.461131 4.306686 5.312219 14 H 4.044842 3.743625 5.924949 5.590257 3.981742 15 O 4.598327 2.900064 5.811532 4.808346 2.971282 16 S 5.035187 2.542556 5.719472 4.231831 2.430011 17 O 6.354723 2.813525 6.852305 5.010457 2.994010 18 H 4.612266 2.114659 6.009329 4.929235 2.694242 19 H 4.878066 1.794939 4.769025 2.447745 1.082072 11 12 13 14 15 11 C 0.000000 12 H 2.645169 0.000000 13 H 4.580042 2.495488 0.000000 14 H 1.082965 2.444761 4.766006 0.000000 15 O 2.196022 3.997778 5.501417 2.624989 0.000000 16 S 3.181753 4.988770 6.011608 3.888318 1.438026 17 O 4.213622 6.316429 7.363991 4.933981 2.585483 18 H 1.082931 3.717955 5.568819 1.805064 2.241788 19 H 3.990131 5.600148 5.937049 5.057716 3.782195 16 17 18 19 16 S 0.000000 17 O 1.424111 0.000000 18 H 2.999809 3.702514 0.000000 19 H 2.879842 3.102599 3.721286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684794 0.6823044 0.5873764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1901265033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470471880163E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031025 -0.000112490 -0.000254918 2 6 0.000059171 -0.000075911 -0.000107154 3 6 0.000397696 0.000032919 0.000457414 4 6 0.000626597 0.000190385 0.000555424 5 6 0.000471088 0.000047865 0.000110174 6 6 0.000154479 -0.000113374 -0.000237675 7 1 0.000072427 -0.000012431 0.000022715 8 1 -0.000009129 -0.000008838 -0.000040842 9 1 -0.000003007 -0.000006254 -0.000027269 10 6 0.001457761 -0.000391804 0.002446501 11 6 0.002113366 0.000854857 0.002417053 12 1 0.000051324 0.000000175 -0.000003722 13 1 -0.000001219 -0.000022749 -0.000050303 14 1 0.000328941 0.000044384 0.000426917 15 8 -0.002432535 0.000011796 -0.002715741 16 16 -0.003260758 0.000470739 -0.002995379 17 8 -0.000337949 -0.000963051 -0.000234462 18 1 0.000128540 0.000088549 -0.000041986 19 1 0.000152181 -0.000034766 0.000273252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260758 RMS 0.000986625 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 = 0.000001378 at pt 14 Maximum DWI gradient std dev = 0.021734840 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.80746 # 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 2.765427 -1.143126 -0.437435 2 6 0 1.616385 -1.556915 0.138923 3 6 0 0.635556 -0.608062 0.677251 4 6 0 0.942416 0.826813 0.546163 5 6 0 2.190649 1.199341 -0.125276 6 6 0 3.060693 0.272536 -0.579843 7 1 0 -1.197544 -0.457236 1.806495 8 1 0 3.503826 -1.850387 -0.815022 9 1 0 1.384105 -2.615819 0.247658 10 6 0 -0.543203 -1.055131 1.182842 11 6 0 0.065328 1.786904 0.929615 12 1 0 2.388909 2.266649 -0.232105 13 1 0 3.995615 0.547723 -1.063356 14 1 0 0.203575 2.834230 0.692096 15 8 0 -1.459205 1.181589 -0.585962 16 16 0 -1.963952 -0.161088 -0.611905 17 8 0 -3.213179 -0.665608 -0.153691 18 1 0 -0.813979 1.606451 1.534781 19 1 0 -0.805254 -2.104467 1.210670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350448 0.000000 3 C 2.462757 1.467019 0.000000 4 C 2.858583 2.510426 1.473165 0.000000 5 C 2.432070 2.827813 2.515764 1.465501 0.000000 6 C 1.453120 2.439168 2.870022 2.462155 1.350028 7 H 4.605520 3.450839 2.158286 2.795827 4.237433 8 H 1.089965 2.135081 3.463701 3.947284 3.391316 9 H 2.132189 1.089521 2.185398 3.483664 3.917274 10 C 3.685116 2.450587 1.358295 2.480754 3.777269 11 C 4.212415 3.769894 2.474815 1.355763 2.444384 12 H 3.436640 3.918431 3.487856 2.184301 1.090810 13 H 2.182684 3.396426 3.956709 3.462725 2.136002 14 H 4.863979 4.645879 3.469323 2.144040 2.699893 15 O 4.824301 4.181402 3.030938 2.678686 3.678856 16 S 4.833412 3.915469 2.935839 3.280861 4.398669 17 O 6.004354 4.919832 3.937835 4.470581 5.716660 18 H 4.925643 4.226343 2.782189 2.161047 3.456778 19 H 4.048481 2.704218 2.144691 3.476827 4.655678 6 7 8 9 10 6 C 0.000000 7 H 4.935561 0.000000 8 H 2.181394 5.560225 0.000000 9 H 3.440683 3.708688 2.491665 0.000000 10 C 4.225852 1.083782 4.582831 2.650441 0.000000 11 C 3.680215 2.720282 5.300652 4.646312 2.917464 12 H 2.132769 4.943489 4.304977 5.007824 4.651191 13 H 1.087931 6.017881 2.460581 4.306593 5.311819 14 H 4.042676 3.746835 5.925260 5.594123 3.990694 15 O 4.610411 2.911712 5.820398 4.816601 2.995103 16 S 5.043423 2.554162 5.726394 4.239580 2.457429 17 O 6.357923 2.819314 6.852680 5.009933 3.011116 18 H 4.611295 2.116543 6.009554 4.931108 2.698369 19 H 4.878691 1.795068 4.768245 2.445847 1.081921 11 12 13 14 15 11 C 0.000000 12 H 2.641737 0.000000 13 H 4.577626 2.495434 0.000000 14 H 1.082783 2.439668 4.763328 0.000000 15 O 2.233289 4.013795 5.512237 2.670111 0.000000 16 S 3.207637 4.998556 6.018527 3.920526 1.434652 17 O 4.235207 6.323581 7.366572 4.963712 2.583684 18 H 1.082576 3.717020 5.568071 1.803601 2.257072 19 H 3.997459 5.602762 5.937479 5.067286 3.801803 16 17 18 19 16 S 0.000000 17 O 1.423049 0.000000 18 H 3.009135 3.710708 0.000000 19 H 2.905354 3.119279 3.725055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541672 0.6791967 0.5857322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7946039396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524056709878E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-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 0.000016845 -0.000134822 -0.000314434 2 6 0.000078325 -0.000057776 -0.000108419 3 6 0.000442371 0.000056144 0.000536130 4 6 0.000702880 0.000220462 0.000641826 5 6 0.000570792 0.000025082 0.000166994 6 6 0.000182724 -0.000132133 -0.000270379 7 1 0.000079477 0.000001468 0.000045855 8 1 -0.000014967 -0.000012096 -0.000052028 9 1 -0.000005791 -0.000003656 -0.000028608 10 6 0.001586790 -0.000301152 0.002597437 11 6 0.002241073 0.000823176 0.002519936 12 1 0.000061455 -0.000001779 0.000004249 13 1 -0.000001194 -0.000025587 -0.000057664 14 1 0.000341159 0.000033727 0.000444913 15 8 -0.002579457 0.000056076 -0.002873966 16 16 -0.003613127 0.000542267 -0.003270039 17 8 -0.000382547 -0.001148931 -0.000264544 18 1 0.000127466 0.000085315 -0.000015314 19 1 0.000165725 -0.000025784 0.000298055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613127 RMS 0.001063213 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 = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015059559 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.07665 # 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 2.765284 -1.144165 -0.439300 2 6 0 1.617144 -1.557221 0.138153 3 6 0 0.637589 -0.608039 0.680711 4 6 0 0.946059 0.828738 0.550173 5 6 0 2.194421 1.199338 -0.124334 6 6 0 3.061722 0.272009 -0.581405 7 1 0 -1.194162 -0.454603 1.809904 8 1 0 3.502633 -1.851378 -0.818896 9 1 0 1.383614 -2.616004 0.245775 10 6 0 -0.533355 -1.056564 1.197761 11 6 0 0.079004 1.790946 0.944006 12 1 0 2.393357 2.266515 -0.231439 13 1 0 3.995729 0.545973 -1.067482 14 1 0 0.226208 2.839910 0.720229 15 8 0 -1.470543 1.181432 -0.598310 16 16 0 -1.971781 -0.159627 -0.619045 17 8 0 -3.214934 -0.670857 -0.154854 18 1 0 -0.809591 1.610097 1.534764 19 1 0 -0.794573 -2.105833 1.230116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463523 1.467939 0.000000 4 C 2.860242 2.512551 1.475304 0.000000 5 C 2.432509 2.828562 2.517625 1.466531 0.000000 6 C 1.453829 2.439395 2.871209 2.463016 1.349468 7 H 4.605609 3.451661 2.157297 2.795430 4.237840 8 H 1.089920 2.134839 3.464562 3.948853 3.391269 9 H 2.131819 1.089560 2.185783 3.485737 3.918064 10 C 3.683567 2.449096 1.356328 2.482418 3.778596 11 C 4.212424 3.771670 2.477190 1.353785 2.442609 12 H 3.437190 3.919191 3.489670 2.184672 1.090831 13 H 2.182928 3.396269 3.957907 3.463705 2.135679 14 H 4.864594 4.648470 3.472628 2.142876 2.697893 15 O 4.834865 4.192422 3.046690 2.698772 3.695529 16 S 4.841634 3.925176 2.949450 3.295107 4.410076 17 O 6.005659 4.921430 3.942594 4.478807 5.723607 18 H 4.925711 4.227466 2.782780 2.159224 3.456214 19 H 4.047757 2.703653 2.143903 3.479055 4.657550 6 7 8 9 10 6 C 0.000000 7 H 4.935471 0.000000 8 H 2.181646 5.560706 0.000000 9 H 3.441060 3.709864 2.491670 0.000000 10 C 4.225531 1.083394 4.581248 2.648189 0.000000 11 C 3.678404 2.722723 5.300527 4.648736 2.923642 12 H 2.132426 4.943870 4.304956 5.008623 4.653075 13 H 1.087978 6.017929 2.460129 4.306494 5.311502 14 H 4.040855 3.749488 5.925543 5.597473 3.998435 15 O 4.622635 2.924464 5.829157 4.824854 3.018744 16 S 5.052116 2.567391 5.733339 4.247397 2.484824 17 O 6.361395 2.826757 6.852757 5.009066 3.028069 18 H 4.610392 2.118155 6.009726 4.932705 2.702028 19 H 4.879216 1.795100 4.767513 2.444116 1.081779 11 12 13 14 15 11 C 0.000000 12 H 2.638952 0.000000 13 H 4.575672 2.495361 0.000000 14 H 1.082623 2.435362 4.761024 0.000000 15 O 2.269657 4.030102 5.523048 2.714417 0.000000 16 S 3.233200 5.009075 6.025790 3.952472 1.431820 17 O 4.256523 6.331425 7.369343 4.993267 2.582737 18 H 1.082267 3.716078 5.567328 1.802439 2.273899 19 H 4.003733 5.605039 5.937847 5.075662 3.821804 16 17 18 19 16 S 0.000000 17 O 1.422061 0.000000 18 H 3.020182 3.720649 0.000000 19 H 2.931370 3.136151 3.728427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400491 0.6759955 0.5840495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3963972441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000054 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579597918357E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-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 -0.000000641 -0.000146736 -0.000365500 2 6 0.000086400 -0.000036060 -0.000097324 3 6 0.000483628 0.000083975 0.000588408 4 6 0.000762112 0.000226121 0.000694033 5 6 0.000641050 0.000003786 0.000223494 6 6 0.000203914 -0.000150473 -0.000288304 7 1 0.000085466 0.000013409 0.000064500 8 1 -0.000021161 -0.000014624 -0.000061717 9 1 -0.000008367 -0.000000898 -0.000027879 10 6 0.001607567 -0.000183453 0.002594990 11 6 0.002222101 0.000747102 0.002476778 12 1 0.000069560 -0.000003602 0.000013377 13 1 -0.000000788 -0.000027399 -0.000061346 14 1 0.000331631 0.000022059 0.000434121 15 8 -0.002586411 0.000103497 -0.002863941 16 16 -0.003774541 0.000576368 -0.003354624 17 8 -0.000396610 -0.001277486 -0.000284454 18 1 0.000126577 0.000078694 0.000011026 19 1 0.000168511 -0.000014281 0.000304360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774541 RMS 0.001080441 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011743535 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.34584 # 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 2.765068 -1.145221 -0.441474 2 6 0 1.617884 -1.557405 0.137492 3 6 0 0.640016 -0.607771 0.684400 4 6 0 0.950173 0.830530 0.554418 5 6 0 2.198514 1.199251 -0.123033 6 6 0 3.062888 0.271313 -0.583066 7 1 0 -1.189962 -0.451604 1.814310 8 1 0 3.501021 -1.852539 -0.823450 9 1 0 1.382963 -2.616033 0.243954 10 6 0 -0.523645 -1.057314 1.212575 11 6 0 0.092250 1.794599 0.958065 12 1 0 2.398360 2.266271 -0.230151 13 1 0 3.995893 0.544090 -1.071820 14 1 0 0.248180 2.844914 0.747636 15 8 0 -1.481810 1.181569 -0.610516 16 16 0 -1.979913 -0.158150 -0.626307 17 8 0 -3.216726 -0.676625 -0.156096 18 1 0 -0.804286 1.613625 1.536164 19 1 0 -0.783800 -2.106544 1.249936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.464202 1.468720 0.000000 4 C 2.861685 2.514339 1.477093 0.000000 5 C 2.432887 2.829162 2.519165 1.467396 0.000000 6 C 1.454412 2.439560 2.872206 2.463770 1.349015 7 H 4.605641 3.452319 2.156364 2.794883 4.237970 8 H 1.089877 2.134648 3.465315 3.950217 3.391244 9 H 2.131505 1.089594 2.186110 3.487477 3.918698 10 C 3.682287 2.447864 1.354682 2.483800 3.779693 11 C 4.212506 3.773172 2.479178 1.352180 2.441221 12 H 3.437646 3.919796 3.491174 2.184982 1.090845 13 H 2.183125 3.396122 3.958914 3.464551 2.135417 14 H 4.865170 4.650675 3.475423 2.141931 2.696307 15 O 4.845462 4.203522 3.062791 2.719345 3.712510 16 S 4.850084 3.935155 2.963805 3.310136 4.422111 17 O 6.006903 4.922948 3.947865 4.487694 5.731041 18 H 4.925706 4.228312 2.783184 2.157589 3.455640 19 H 4.047156 2.703177 2.143223 3.480921 4.659133 6 7 8 9 10 6 C 0.000000 7 H 4.935256 0.000000 8 H 2.181856 5.561090 0.000000 9 H 3.441348 3.710891 2.491675 0.000000 10 C 4.225257 1.083027 4.579925 2.646315 0.000000 11 C 3.676979 2.724455 5.300485 4.650760 2.928739 12 H 2.132135 4.943958 4.304935 5.009261 4.654652 13 H 1.088019 6.017827 2.459760 4.306395 5.311231 14 H 4.039402 3.751410 5.925821 5.600301 4.004905 15 O 4.635040 2.938063 5.837787 4.833097 3.042094 16 S 5.061240 2.582005 5.740249 4.255288 2.512111 17 O 6.365096 2.835650 6.852464 5.007842 3.044811 18 H 4.609553 2.119265 6.009804 4.933951 2.705067 19 H 4.879663 1.795080 4.766879 2.442629 1.081647 11 12 13 14 15 11 C 0.000000 12 H 2.636755 0.000000 13 H 4.574127 2.495280 0.000000 14 H 1.082477 2.431906 4.759155 0.000000 15 O 2.305192 4.046847 5.533932 2.757563 0.000000 16 S 3.258423 5.020361 6.033396 3.983781 1.429407 17 O 4.277572 6.339978 7.372284 5.022305 2.582503 18 H 1.082002 3.715206 5.566615 1.801537 2.292148 19 H 4.008936 5.606987 5.938171 5.082738 3.841899 16 17 18 19 16 S 0.000000 17 O 1.421135 0.000000 18 H 3.032749 3.732138 0.000000 19 H 2.957569 3.152891 3.731221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261778 0.6727126 0.5823323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975683013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634577635299E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021325 -0.000152360 -0.000406841 2 6 0.000087968 -0.000015830 -0.000079634 3 6 0.000516793 0.000109729 0.000622368 4 6 0.000803471 0.000219678 0.000721885 5 6 0.000688915 -0.000014052 0.000273532 6 6 0.000217945 -0.000165083 -0.000294112 7 1 0.000089179 0.000023578 0.000077761 8 1 -0.000027258 -0.000016340 -0.000069721 9 1 -0.000010487 0.000001590 -0.000025724 10 6 0.001560661 -0.000063078 0.002493566 11 6 0.002121485 0.000653845 0.002346841 12 1 0.000075910 -0.000005148 0.000022525 13 1 -0.000000066 -0.000028475 -0.000062082 14 1 0.000308864 0.000012185 0.000404656 15 8 -0.002515489 0.000142512 -0.002749699 16 16 -0.003796566 0.000585188 -0.003308658 17 8 -0.000387553 -0.001355509 -0.000297406 18 1 0.000124392 0.000070006 0.000034044 19 1 0.000163160 -0.000002438 0.000296697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796566 RMS 0.001059670 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= -0.0000085494 Current lowest Hessian eigenvalue = 0.0000445797 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009883379 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.61504 # 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 2.764745 -1.146303 -0.443970 2 6 0 1.618606 -1.557486 0.136948 3 6 0 0.642827 -0.607280 0.688353 4 6 0 0.954753 0.832224 0.558916 5 6 0 2.202952 1.199089 -0.121374 6 6 0 3.064187 0.270461 -0.584810 7 1 0 -1.185047 -0.448179 1.819557 8 1 0 3.498954 -1.853864 -0.828725 9 1 0 1.382160 -2.615920 0.242232 10 6 0 -0.514083 -1.057396 1.227210 11 6 0 0.105115 1.797895 0.971763 12 1 0 2.403965 2.265928 -0.228193 13 1 0 3.996130 0.542059 -1.076319 14 1 0 0.269290 2.849270 0.773979 15 8 0 -1.493075 1.181949 -0.622550 16 16 0 -1.988316 -0.156652 -0.633661 17 8 0 -3.218524 -0.682891 -0.157428 18 1 0 -0.798152 1.616968 1.538872 19 1 0 -0.773119 -2.106574 1.269823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349138 0.000000 3 C 2.464800 1.469382 0.000000 4 C 2.862940 2.515844 1.478589 0.000000 5 C 2.433217 2.829646 2.520440 1.468124 0.000000 6 C 1.454895 2.439678 2.873040 2.464427 1.348647 7 H 4.605626 3.452854 2.155472 2.794171 4.237835 8 H 1.089835 2.134495 3.465971 3.951402 3.391237 9 H 2.131242 1.089622 2.186383 3.488935 3.919210 10 C 3.681231 2.446860 1.353297 2.484906 3.780567 11 C 4.212628 3.774407 2.480791 1.350869 2.440172 12 H 3.438029 3.920282 3.492419 2.185238 1.090854 13 H 2.183287 3.395987 3.959759 3.465280 2.135203 14 H 4.865727 4.652521 3.477729 2.141164 2.695145 15 O 4.856098 4.214724 3.079267 2.740443 3.729891 16 S 4.858703 3.945385 2.978876 3.325924 4.434772 17 O 6.008026 4.924368 3.953618 4.497217 5.738950 18 H 4.925603 4.228861 2.783358 2.156110 3.455092 19 H 4.046689 2.702823 2.142637 3.482451 4.660455 6 7 8 9 10 6 C 0.000000 7 H 4.934918 0.000000 8 H 2.182034 5.561403 0.000000 9 H 3.441571 3.711820 2.491685 0.000000 10 C 4.225002 1.082687 4.578831 2.644791 0.000000 11 C 3.675878 2.725458 5.300494 4.652400 2.932805 12 H 2.131891 4.943750 4.304919 5.009774 4.655930 13 H 1.088055 6.017579 2.459459 4.306304 5.310982 14 H 4.038319 3.752532 5.926116 5.602637 4.010128 15 O 4.647674 2.952301 5.846282 4.841346 3.065078 16 S 5.070760 2.597789 5.747061 4.263250 2.539202 17 O 6.368987 2.845802 6.851739 5.006259 3.061287 18 H 4.608771 2.119741 6.009767 4.934812 2.707406 19 H 4.880049 1.795040 4.766379 2.441435 1.081523 11 12 13 14 15 11 C 0.000000 12 H 2.635083 0.000000 13 H 4.572937 2.495201 0.000000 14 H 1.082340 2.429295 4.757747 0.000000 15 O 2.339964 4.064167 5.544974 2.799318 0.000000 16 S 3.283305 5.032439 6.041336 4.014200 1.427319 17 O 4.298366 6.349246 7.375371 5.050596 2.582855 18 H 1.081776 3.714461 5.565949 1.800850 2.311689 19 H 4.013105 5.608627 5.938466 5.088504 3.861838 16 17 18 19 16 S 0.000000 17 O 1.420259 0.000000 18 H 3.046657 3.744995 0.000000 19 H 2.983648 3.169215 3.733334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125850 0.6693601 0.5805830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995624729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687468985882E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-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 -0.000043605 -0.000153939 -0.000437728 2 6 0.000085834 0.000000876 -0.000059091 3 6 0.000540185 0.000130555 0.000641951 4 6 0.000827931 0.000207664 0.000731856 5 6 0.000718949 -0.000028098 0.000314454 6 6 0.000225455 -0.000175066 -0.000290488 7 1 0.000090446 0.000031810 0.000086013 8 1 -0.000032913 -0.000017247 -0.000075876 9 1 -0.000012073 0.000003641 -0.000022714 10 6 0.001473311 0.000045386 0.002332732 11 6 0.001979967 0.000560647 0.002169823 12 1 0.000080645 -0.000006429 0.000030893 13 1 0.000000814 -0.000028992 -0.000060661 14 1 0.000279645 0.000005395 0.000364971 15 8 -0.002405186 0.000171347 -0.002575193 16 16 -0.003719579 0.000574360 -0.003177660 17 8 -0.000362864 -0.001390861 -0.000305000 18 1 0.000120721 0.000060732 0.000052304 19 1 0.000152317 0.000008219 0.000279415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719579 RMS 0.001015586 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008542402 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.88425 # 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 2.764289 -1.147419 -0.446790 2 6 0 1.619313 -1.557478 0.136526 3 6 0 0.646008 -0.606586 0.692594 4 6 0 0.959791 0.833847 0.563678 5 6 0 2.207753 1.198861 -0.119359 6 6 0 3.065613 0.269461 -0.586623 7 1 0 -1.179516 -0.444308 1.825505 8 1 0 3.496404 -1.855344 -0.834739 9 1 0 1.381215 -2.615682 0.240641 10 6 0 -0.504687 -1.056842 1.241597 11 6 0 0.117650 1.800882 0.985074 12 1 0 2.410207 2.265496 -0.225538 13 1 0 3.996457 0.539871 -1.080932 14 1 0 0.289435 2.853049 0.799019 15 8 0 -1.504409 1.182534 -0.634384 16 16 0 -1.996957 -0.155136 -0.641077 17 8 0 -3.220300 -0.689624 -0.158859 18 1 0 -0.791272 1.620106 1.542756 19 1 0 -0.762688 -2.105928 1.289499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465322 1.469942 0.000000 4 C 2.864031 2.517114 1.479840 0.000000 5 C 2.433510 2.830043 2.521499 1.468736 0.000000 6 C 1.455300 2.439761 2.873733 2.464997 1.348348 7 H 4.605571 3.453293 2.154613 2.793299 4.237463 8 H 1.089795 2.134374 3.466540 3.952433 3.391247 9 H 2.131021 1.089645 2.186608 3.490157 3.919630 10 C 3.680362 2.446057 1.352122 2.485755 3.781234 11 C 4.212768 3.775395 2.482057 1.349790 2.439413 12 H 3.438359 3.920680 3.493453 2.185449 1.090858 13 H 2.183419 3.395864 3.960463 3.465906 2.135029 14 H 4.866280 4.654054 3.479590 2.140546 2.694383 15 O 4.866791 4.226063 3.096145 2.762104 3.747754 16 S 4.867427 3.955836 2.994620 3.342437 4.448043 17 O 6.008975 4.925675 3.959823 4.507347 5.747320 18 H 4.925394 4.229119 2.783291 2.154767 3.454595 19 H 4.046358 2.702605 2.142136 3.483680 4.661548 6 7 8 9 10 6 C 0.000000 7 H 4.934465 0.000000 8 H 2.182186 5.561667 0.000000 9 H 3.441745 3.712680 2.491702 0.000000 10 C 4.224750 1.082377 4.577937 2.643581 0.000000 11 C 3.675047 2.725773 5.300536 4.653688 2.935932 12 H 2.131688 4.943270 4.304912 5.010193 4.656933 13 H 1.088087 6.017198 2.459211 4.306223 5.310738 14 H 4.037585 3.752873 5.926447 5.604532 4.014194 15 O 4.660588 2.967023 5.854654 4.849633 3.087646 16 S 5.080637 2.614547 5.753714 4.271271 2.566010 17 O 6.373031 2.857040 6.850534 5.004322 3.077447 18 H 4.608043 2.119549 6.009609 4.935292 2.709037 19 H 4.880389 1.795000 4.766031 2.440548 1.081406 11 12 13 14 15 11 C 0.000000 12 H 2.633869 0.000000 13 H 4.572053 2.495129 0.000000 14 H 1.082212 2.427470 4.756786 0.000000 15 O 2.374042 4.082178 5.556253 2.839567 0.000000 16 S 3.307860 5.045317 6.049588 4.043593 1.425486 17 O 4.318924 6.359228 7.378580 5.078021 2.583676 18 H 1.081586 3.713874 5.565339 1.800339 2.332375 19 H 4.016320 5.609986 5.938742 5.093032 3.881425 16 17 18 19 16 S 0.000000 17 O 1.419428 0.000000 18 H 3.061746 3.759059 0.000000 19 H 3.009341 3.184888 3.734740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992873 0.6659501 0.5788024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2033421523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000064 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737417072759E-02 A.U. after 14 cycles NFock= 13 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=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065516 -0.000152704 -0.000457719 2 6 0.000081670 0.000013740 -0.000038385 3 6 0.000553217 0.000145735 0.000649022 4 6 0.000837099 0.000193593 0.000728269 5 6 0.000734467 -0.000038870 0.000345488 6 6 0.000227450 -0.000180618 -0.000279904 7 1 0.000089561 0.000037936 0.000090084 8 1 -0.000037868 -0.000017421 -0.000080051 9 1 -0.000013149 0.000005234 -0.000019318 10 6 0.001364118 0.000134529 0.002140775 11 6 0.001823112 0.000477348 0.001972311 12 1 0.000083865 -0.000007530 0.000037988 13 1 0.000001712 -0.000029063 -0.000057797 14 1 0.000248804 0.000001688 0.000321466 15 8 -0.002278915 0.000191302 -0.002370313 16 16 -0.003574963 0.000547774 -0.002995527 17 8 -0.000328807 -0.001391601 -0.000308094 18 1 0.000115825 0.000052082 0.000065386 19 1 0.000138317 0.000016847 0.000256319 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574963 RMS 0.000958255 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007516466 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.15345 # 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 2.763682 -1.148572 -0.449926 2 6 0 1.620004 -1.557395 0.136231 3 6 0 0.649538 -0.605707 0.697127 4 6 0 0.965271 0.835421 0.568705 5 6 0 2.212924 1.198573 -0.116995 6 6 0 3.067160 0.268323 -0.588486 7 1 0 -1.173460 -0.440011 1.832032 8 1 0 3.493361 -1.856966 -0.841484 9 1 0 1.380138 -2.615331 0.239204 10 6 0 -0.495476 -1.055706 1.255672 11 6 0 0.129907 1.803622 0.997978 12 1 0 2.417102 2.264976 -0.222179 13 1 0 3.996886 0.537519 -1.085617 14 1 0 0.308607 2.856347 0.822610 15 8 0 -1.515880 1.183300 -0.645992 16 16 0 -2.005796 -0.153618 -0.648527 17 8 0 -3.222030 -0.696787 -0.160392 18 1 0 -0.783731 1.623069 1.547664 19 1 0 -0.752628 -2.104638 1.308728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465773 1.470414 0.000000 4 C 2.864982 2.518190 1.480888 0.000000 5 C 2.433777 2.830377 2.522379 1.469252 0.000000 6 C 1.455641 2.439820 2.874304 2.465488 1.348105 7 H 4.605484 3.453655 2.153785 2.792291 4.236892 8 H 1.089758 2.134276 3.467031 3.953331 3.391272 9 H 2.130839 1.089664 2.186792 3.491186 3.919984 10 C 3.679647 2.445424 1.351122 2.486376 3.781721 11 C 4.212915 3.776167 2.483021 1.348896 2.438895 12 H 3.438648 3.921013 3.494314 2.185621 1.090857 13 H 2.183528 3.395753 3.961045 3.466442 2.134887 14 H 4.866839 4.655320 3.481063 2.140051 2.693974 15 O 4.877574 4.237576 3.113447 2.784352 3.766172 16 S 4.876197 3.966467 3.010975 3.359626 4.461899 17 O 6.009716 4.926858 3.966443 4.518045 5.756126 18 H 4.925089 4.229118 2.783005 2.153545 3.454161 19 H 4.046154 2.702519 2.141709 3.484646 4.662444 6 7 8 9 10 6 C 0.000000 7 H 4.933914 0.000000 8 H 2.182318 5.561895 0.000000 9 H 3.441886 3.713487 2.491730 0.000000 10 C 4.224494 1.082097 4.577216 2.642644 0.000000 11 C 3.674434 2.725491 5.300599 4.654671 2.938242 12 H 2.131520 4.942557 4.304914 5.010546 4.657691 13 H 1.088115 6.016703 2.459003 4.306156 5.310491 14 H 4.037162 3.752523 5.926820 5.606051 4.017244 15 O 4.673836 2.982112 5.862929 4.857993 3.109775 16 S 5.090827 2.632105 5.760153 4.279328 2.592452 17 O 6.377194 2.869203 6.848823 5.002043 3.093244 18 H 4.607367 2.118738 6.009342 4.935426 2.710016 19 H 4.880691 1.794974 4.765834 2.439955 1.081296 11 12 13 14 15 11 C 0.000000 12 H 2.633039 0.000000 13 H 4.571423 2.495065 0.000000 14 H 1.082090 2.426326 4.756227 0.000000 15 O 2.407499 4.100974 5.567844 2.878303 0.000000 16 S 3.332115 5.058991 6.058127 4.071927 1.423858 17 O 4.339279 6.369903 7.381889 5.104552 2.584856 18 H 1.081429 3.713451 5.564790 1.799967 2.354053 19 H 4.018697 5.611096 5.939003 5.096460 3.900516 16 17 18 19 16 S 0.000000 17 O 1.418638 0.000000 18 H 3.077875 3.774187 0.000000 19 H 3.034429 3.199736 3.735486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862908 0.6624948 0.5769905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8095149975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784015037516E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085268 -0.000149436 -0.000466857 2 6 0.000076313 0.000023276 -0.000019470 3 6 0.000556002 0.000155655 0.000644632 4 6 0.000832934 0.000179336 0.000714096 5 6 0.000738089 -0.000047139 0.000366808 6 6 0.000225152 -0.000182356 -0.000264398 7 1 0.000086927 0.000041969 0.000090944 8 1 -0.000041924 -0.000016979 -0.000082163 9 1 -0.000013800 0.000006424 -0.000015907 10 6 0.001245828 0.000202011 0.001937496 11 6 0.001666506 0.000408360 0.001771921 12 1 0.000085684 -0.000008538 0.000043561 13 1 0.000002529 -0.000028779 -0.000054057 14 1 0.000219406 0.000000415 0.000278547 15 8 -0.002150251 0.000204340 -0.002155102 16 16 -0.003387144 0.000509032 -0.002786860 17 8 -0.000290144 -0.001365540 -0.000307268 18 1 0.000110142 0.000044788 0.000073598 19 1 0.000123018 0.000023161 0.000230477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387144 RMS 0.000894531 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006713449 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.42266 # 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 2.762916 -1.149766 -0.453355 2 6 0 1.620677 -1.557248 0.136058 3 6 0 0.653386 -0.604660 0.701936 4 6 0 0.971167 0.836965 0.573988 5 6 0 2.218462 1.198227 -0.114293 6 6 0 3.068822 0.267056 -0.590383 7 1 0 -1.166969 -0.435331 1.839031 8 1 0 3.489833 -1.858721 -0.848915 9 1 0 1.378935 -2.614880 0.237931 10 6 0 -0.486468 -1.054049 1.269383 11 6 0 0.141942 1.806185 1.010461 12 1 0 2.424653 2.264371 -0.218133 13 1 0 3.997424 0.534999 -1.090337 14 1 0 0.326874 2.859272 0.844701 15 8 0 -1.527554 1.184232 -0.657347 16 16 0 -2.014790 -0.152114 -0.655988 17 8 0 -3.223696 -0.704337 -0.162027 18 1 0 -0.775606 1.625917 1.553433 19 1 0 -0.743022 -2.102763 1.327323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466161 1.470813 0.000000 4 C 2.865815 2.519107 1.481769 0.000000 5 C 2.434022 2.830665 2.523112 1.469689 0.000000 6 C 1.455932 2.439861 2.874770 2.465909 1.347907 7 H 4.605371 3.453952 2.152987 2.791182 4.236169 8 H 1.089722 2.134198 3.467453 3.954118 3.391310 9 H 2.130690 1.089680 2.186940 3.492054 3.920287 10 C 3.679060 2.444932 1.350265 2.486807 3.782057 11 C 4.213063 3.776760 2.483735 1.348151 2.438569 12 H 3.438907 3.921301 3.495033 2.185764 1.090853 13 H 2.183619 3.395655 3.961522 3.466900 2.134769 14 H 4.867405 4.656366 3.482215 2.139656 2.693853 15 O 4.888485 4.249301 3.131180 2.807203 3.785201 16 S 4.884961 3.977230 3.027857 3.377433 4.476302 17 O 6.010225 4.927907 3.973429 4.529261 5.765338 18 H 4.924708 4.228908 2.782543 2.152435 3.453792 19 H 4.046061 2.702548 2.141349 3.485392 4.663172 6 7 8 9 10 6 C 0.000000 7 H 4.933287 0.000000 8 H 2.182433 5.562094 0.000000 9 H 3.442002 3.714241 2.491766 0.000000 10 C 4.224231 1.081847 4.576642 2.641934 0.000000 11 C 3.673995 2.724733 5.300678 4.655402 2.939877 12 H 2.131382 4.941666 4.304925 5.010849 4.658244 13 H 1.088141 6.016120 2.458827 4.306103 5.310239 14 H 4.036995 3.751623 5.927234 5.607258 4.019448 15 O 4.687469 2.997484 5.871152 4.866462 3.131462 16 S 5.101285 2.650308 5.766333 4.287386 2.618455 17 O 6.381448 2.882139 6.846597 4.999436 3.108642 18 H 4.606743 2.117422 6.008989 4.935277 2.710444 19 H 4.880961 1.794967 4.765776 2.439618 1.081193 11 12 13 14 15 11 C 0.000000 12 H 2.632517 0.000000 13 H 4.570997 2.495010 0.000000 14 H 1.081975 2.425737 4.756002 0.000000 15 O 2.440415 4.120625 5.579818 2.915615 0.000000 16 S 3.356110 5.073437 6.066919 4.099256 1.422399 17 O 4.359469 6.381240 7.385276 5.130240 2.586297 18 H 1.081301 3.713183 5.564301 1.799703 2.376565 19 H 4.020378 5.611992 5.939250 5.098960 3.919023 16 17 18 19 16 S 0.000000 17 O 1.417886 0.000000 18 H 3.094917 3.790255 0.000000 19 H 3.058749 3.213644 3.735672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735947 0.6590062 0.5751473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4184329068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827146841874E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101552 -0.000144677 -0.000465631 2 6 0.000070084 0.000030245 -0.000003713 3 6 0.000549234 0.000161183 0.000629833 4 6 0.000817619 0.000165858 0.000691540 5 6 0.000732028 -0.000053587 0.000378996 6 6 0.000219850 -0.000181058 -0.000245537 7 1 0.000083069 0.000044106 0.000089489 8 1 -0.000044958 -0.000016067 -0.000082253 9 1 -0.000014149 0.000007293 -0.000012769 10 6 0.001126948 0.000248878 0.001736236 11 6 0.001519017 0.000354298 0.001579957 12 1 0.000086231 -0.000009512 0.000047530 13 1 0.000003230 -0.000028217 -0.000049842 14 1 0.000193080 0.000000722 0.000238908 15 8 -0.002026389 0.000212215 -0.001942639 16 16 -0.003174979 0.000461862 -0.002568961 17 8 -0.000250249 -0.001319951 -0.000303019 18 1 0.000104109 0.000039127 0.000077698 19 1 0.000107775 0.000027282 0.000204176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174979 RMS 0.000829006 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006098152 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.69187 # 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 2.761991 -1.150998 -0.457041 2 6 0 1.621324 -1.557042 0.135999 3 6 0 0.657513 -0.603460 0.706989 4 6 0 0.977448 0.838493 0.579505 5 6 0 2.224359 1.197824 -0.111273 6 6 0 3.070594 0.265666 -0.592292 7 1 0 -1.160121 -0.430330 1.846414 8 1 0 3.485844 -1.860594 -0.856952 9 1 0 1.377609 -2.614337 0.236819 10 6 0 -0.477677 -1.051941 1.282689 11 6 0 0.153814 1.808640 1.022524 12 1 0 2.432845 2.263677 -0.213437 13 1 0 3.998079 0.532313 -1.095058 14 1 0 0.344358 2.861928 0.865318 15 8 0 -1.539491 1.185319 -0.668429 16 16 0 -2.023898 -0.150645 -0.663437 17 8 0 -3.225284 -0.712229 -0.163759 18 1 0 -0.766965 1.628729 1.559910 19 1 0 -0.733919 -2.100373 1.345149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466493 1.471149 0.000000 4 C 2.866547 2.519893 1.482511 0.000000 5 C 2.434249 2.830916 2.523724 1.470061 0.000000 6 C 1.456182 2.439889 2.875147 2.466272 1.347744 7 H 4.605239 3.454191 2.152221 2.790013 4.235343 8 H 1.089688 2.134135 3.467817 3.954811 3.391357 9 H 2.130567 1.089694 2.187058 3.492792 3.920552 10 C 3.678576 2.444551 1.349527 2.487086 3.782271 11 C 4.213211 3.777211 2.484250 1.347525 2.438390 12 H 3.439140 3.921552 3.495635 2.185884 1.090846 13 H 2.183693 3.395567 3.961911 3.467293 2.134671 14 H 4.867972 4.657236 3.483109 2.139341 2.693951 15 O 4.899572 4.261267 3.149338 2.830655 3.804884 16 S 4.893674 3.988070 3.045173 3.395789 4.491208 17 O 6.010490 4.928810 3.980722 4.540940 5.774917 18 H 4.924277 4.228544 2.781956 2.151429 3.453484 19 H 4.046058 2.702669 2.141046 3.485960 4.663762 6 7 8 9 10 6 C 0.000000 7 H 4.932611 0.000000 8 H 2.182535 5.562269 0.000000 9 H 3.442098 3.714937 2.491811 0.000000 10 C 4.223964 1.081626 4.576187 2.641403 0.000000 11 C 3.673691 2.723638 5.300767 4.655935 2.940984 12 H 2.131268 4.940654 4.304942 5.011115 4.658632 13 H 1.088165 6.015477 2.458675 4.306062 5.309984 14 H 4.037024 3.750329 5.927677 5.608216 4.020984 15 O 4.701536 3.013085 5.879380 4.875072 3.152720 16 S 5.111970 2.669023 5.772230 4.295403 2.643963 17 O 6.385765 2.895714 6.843866 4.996508 3.123613 18 H 4.606168 2.115746 6.008576 4.934914 2.710449 19 H 4.881202 1.794982 4.765831 2.439488 1.081097 11 12 13 14 15 11 C 0.000000 12 H 2.632231 0.000000 13 H 4.570726 2.494962 0.000000 14 H 1.081867 2.425571 4.756033 0.000000 15 O 2.472880 4.141174 5.592236 2.951658 0.000000 16 S 3.379895 5.088616 6.075931 4.125691 1.421082 17 O 4.379537 6.393192 7.388719 5.155186 2.587910 18 H 1.081197 3.713045 5.563868 1.799521 2.399772 19 H 4.021509 5.612710 5.939482 5.100720 3.936904 16 17 18 19 16 S 0.000000 17 O 1.417174 0.000000 18 H 3.112768 3.807158 0.000000 19 H 3.082191 3.226553 3.735427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611949 0.6554953 0.5732725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0302769456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866877429058E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113611 -0.000138851 -0.000455047 2 6 0.000063038 0.000035345 0.000008076 3 6 0.000534155 0.000163288 0.000606016 4 6 0.000793473 0.000153597 0.000662433 5 6 0.000718185 -0.000058676 0.000382817 6 6 0.000212781 -0.000177505 -0.000224455 7 1 0.000078462 0.000044679 0.000086488 8 1 -0.000046921 -0.000014841 -0.000080491 9 1 -0.000014324 0.000007920 -0.000010109 10 6 0.001012924 0.000278150 0.001545437 11 6 0.001384976 0.000313451 0.001403141 12 1 0.000085648 -0.000010472 0.000049925 13 1 0.000003833 -0.000027454 -0.000045407 14 1 0.000170426 0.000001842 0.000203908 15 8 -0.001910524 0.000216238 -0.001741053 16 16 -0.002952739 0.000409994 -0.002353443 17 8 -0.000211315 -0.001261292 -0.000295863 18 1 0.000098080 0.000035013 0.000078664 19 1 0.000093454 0.000029575 0.000178966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952739 RMS 0.000764673 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656750 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96109 # 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 2.760918 -1.152267 -0.460934 2 6 0 1.621935 -1.556783 0.136036 3 6 0 0.661873 -0.602118 0.712241 4 6 0 0.984077 0.840017 0.585226 5 6 0 2.230595 1.197365 -0.107965 6 6 0 3.072477 0.264160 -0.594190 7 1 0 -1.152987 -0.425070 1.854105 8 1 0 3.481439 -1.862573 -0.865488 9 1 0 1.376153 -2.613707 0.235847 10 6 0 -0.469113 -1.049447 1.295565 11 6 0 0.165582 1.811049 1.034183 12 1 0 2.441647 2.262891 -0.208153 13 1 0 3.998859 0.529463 -1.099741 14 1 0 0.361208 2.864406 0.884549 15 8 0 -1.551739 1.186554 -0.679225 16 16 0 -2.033083 -0.149230 -0.670859 17 8 0 -3.226779 -0.720420 -0.165581 18 1 0 -0.757862 1.631586 1.566960 19 1 0 -0.725339 -2.097540 1.362125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466779 1.471434 0.000000 4 C 2.867196 2.520573 1.483140 0.000000 5 C 2.434461 2.831137 2.524236 1.470380 0.000000 6 C 1.456397 2.439905 2.875451 2.466586 1.347609 7 H 4.605092 3.454378 2.151491 2.788824 4.234459 8 H 1.089655 2.134084 3.468131 3.955425 3.391412 9 H 2.130466 1.089706 2.187153 3.493423 3.920784 10 C 3.678174 2.444255 1.348888 2.487252 3.782392 11 C 4.213358 3.777555 2.484618 1.346996 2.438317 12 H 3.439352 3.921773 3.496141 2.185985 1.090838 13 H 2.183755 3.395487 3.962226 3.467631 2.134589 14 H 4.868531 4.657962 3.483802 2.139091 2.694201 15 O 4.910881 4.273495 3.167902 2.854695 3.825246 16 S 4.902305 3.998930 3.062818 3.414617 4.506564 17 O 6.010511 4.929554 3.988255 4.553019 5.784821 18 H 4.923821 4.228082 2.781299 2.150520 3.453230 19 H 4.046118 2.702852 2.140792 3.486390 4.664237 6 7 8 9 10 6 C 0.000000 7 H 4.931910 0.000000 8 H 2.182624 5.562419 0.000000 9 H 3.442180 3.715567 2.491861 0.000000 10 C 4.223696 1.081433 4.575827 2.641007 0.000000 11 C 3.673486 2.722338 5.300864 4.656317 2.941700 12 H 2.131172 4.939578 4.304964 5.011350 4.658893 13 H 1.088187 6.014803 2.458543 4.306031 5.309729 14 H 4.037193 3.748796 5.928136 5.608979 4.022016 15 O 4.716081 3.028876 5.887678 4.883840 3.173575 16 S 5.122842 2.688140 5.777835 4.303330 2.668935 17 O 6.390128 2.909807 6.840656 4.993261 3.138140 18 H 4.605640 2.113861 6.008130 4.934410 2.710161 19 H 4.881414 1.795016 4.765968 2.439508 1.081008 11 12 13 14 15 11 C 0.000000 12 H 2.632116 0.000000 13 H 4.570569 2.494917 0.000000 14 H 1.081767 2.425705 4.756245 0.000000 15 O 2.504985 4.162637 5.605153 2.986627 0.000000 16 S 3.403526 5.104472 6.085136 4.151376 1.419888 17 O 4.399532 6.405701 7.392205 5.179517 2.589621 18 H 1.081114 3.713008 5.563485 1.799401 2.423560 19 H 4.022232 5.613282 5.939694 5.101918 3.954152 16 17 18 19 16 S 0.000000 17 O 1.416501 0.000000 18 H 3.131347 3.824812 0.000000 19 H 3.104695 3.238449 3.734889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490857 0.6519723 0.5713660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6451287172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903377358702E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121211 -0.000132319 -0.000436570 2 6 0.000055166 0.000039087 0.000015641 3 6 0.000512405 0.000162853 0.000574974 4 6 0.000762769 0.000142681 0.000628425 5 6 0.000698197 -0.000062659 0.000379171 6 6 0.000205005 -0.000172412 -0.000201978 7 1 0.000073508 0.000044091 0.000082549 8 1 -0.000047832 -0.000013451 -0.000077167 9 1 -0.000014439 0.000008375 -0.000008049 10 6 0.000906953 0.000293652 0.001369886 11 6 0.001265753 0.000283018 0.001244856 12 1 0.000084088 -0.000011401 0.000050853 13 1 0.000004385 -0.000026560 -0.000040907 14 1 0.000151389 0.000003210 0.000173965 15 8 -0.001803508 0.000217293 -0.001554958 16 16 -0.002730875 0.000356869 -0.002147598 17 8 -0.000174574 -0.001194969 -0.000286363 18 1 0.000092302 0.000032145 0.000077488 19 1 0.000080520 0.000030497 0.000155783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730875 RMS 0.000703379 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377983 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.23031 # 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 2.759715 -1.153571 -0.464979 2 6 0 1.622497 -1.556472 0.136143 3 6 0 0.666415 -0.600645 0.717636 4 6 0 0.991013 0.841547 0.591111 5 6 0 2.237146 1.196848 -0.104406 6 6 0 3.074473 0.262546 -0.596050 7 1 0 -1.145623 -0.419607 1.862046 8 1 0 3.476675 -1.864648 -0.874394 9 1 0 1.374554 -2.612995 0.234979 10 6 0 -0.460782 -1.046628 1.307999 11 6 0 0.177301 1.813463 1.045466 12 1 0 2.451013 2.262010 -0.202364 13 1 0 3.999776 0.526451 -1.104343 14 1 0 0.377578 2.866780 0.902524 15 8 0 -1.564340 1.187932 -0.689725 16 16 0 -2.042309 -0.147887 -0.678239 17 8 0 -3.228170 -0.728870 -0.167483 18 1 0 -0.748335 1.634559 1.574479 19 1 0 -0.717280 -2.094332 1.378218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467025 1.471676 0.000000 4 C 2.867775 2.521163 1.483675 0.000000 5 C 2.434658 2.831330 2.524665 1.470657 0.000000 6 C 1.456585 2.439911 2.875693 2.466860 1.347497 7 H 4.604935 3.454518 2.150799 2.787651 4.233556 8 H 1.089625 2.134042 3.468403 3.955972 3.391470 9 H 2.130383 1.089718 2.187228 3.493965 3.920988 10 C 3.677838 2.444021 1.348333 2.487336 3.782445 11 C 4.213502 3.777820 2.484879 1.346546 2.438316 12 H 3.439543 3.921968 3.496567 2.186074 1.090828 13 H 2.183807 3.395413 3.962480 3.467925 2.134519 14 H 4.869073 4.658575 3.484344 2.138890 2.694546 15 O 4.922459 4.285993 3.186839 2.879297 3.846294 16 S 4.910837 4.009755 3.080689 3.433842 4.522316 17 O 6.010296 4.930120 3.995957 4.565433 5.795003 18 H 4.923361 4.227568 2.780618 2.149701 3.453020 19 H 4.046221 2.703072 2.140579 3.486715 4.664619 6 7 8 9 10 6 C 0.000000 7 H 4.931205 0.000000 8 H 2.182704 5.562544 0.000000 9 H 3.442247 3.716126 2.491915 0.000000 10 C 4.223430 1.081264 4.575539 2.640707 0.000000 11 C 3.673353 2.720944 5.300966 4.656590 2.942142 12 H 2.131091 4.938487 4.304987 5.011557 4.659059 13 H 1.088207 6.014119 2.458428 4.306007 5.309478 14 H 4.037450 3.747155 5.928596 5.609591 4.022689 15 O 4.731141 3.044838 5.896116 4.892772 3.194057 16 S 5.133875 2.707568 5.783159 4.311111 2.693345 17 O 6.394520 2.924318 6.837007 4.989687 3.152215 18 H 4.605158 2.111902 6.007674 4.933825 2.709698 19 H 4.881597 1.795068 4.766159 2.439626 1.080927 11 12 13 14 15 11 C 0.000000 12 H 2.632117 0.000000 13 H 4.570492 2.494875 0.000000 14 H 1.081675 2.426037 4.756572 0.000000 15 O 2.536827 4.185000 5.618617 3.020734 0.000000 16 S 3.427057 5.120938 6.094514 4.176468 1.418802 17 O 4.419495 6.418699 7.395725 5.203368 2.591369 18 H 1.081048 3.713044 5.563143 1.799326 2.447847 19 H 4.022668 5.613736 5.939885 5.102708 3.970787 16 17 18 19 16 S 0.000000 17 O 1.415867 0.000000 18 H 3.150590 3.843151 0.000000 19 H 3.126238 3.249346 3.734181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372620 0.6484456 0.5694285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2630286603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936872420465E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124544 -0.000125387 -0.000411967 2 6 0.000046517 0.000041816 0.000019219 3 6 0.000485803 0.000160582 0.000538737 4 6 0.000727598 0.000133082 0.000591114 5 6 0.000673459 -0.000065650 0.000369117 6 6 0.000197304 -0.000166389 -0.000178786 7 1 0.000068523 0.000042720 0.000078104 8 1 -0.000047769 -0.000012027 -0.000072650 9 1 -0.000014567 0.000008711 -0.000006617 10 6 0.000810603 0.000299164 0.001211773 11 6 0.001160969 0.000260008 0.001106106 12 1 0.000081710 -0.000012258 0.000050482 13 1 0.000004934 -0.000025593 -0.000036442 14 1 0.000135564 0.000004475 0.000148898 15 8 -0.001704927 0.000216055 -0.001386517 16 16 -0.002516610 0.000305324 -0.001955594 17 8 -0.000140632 -0.001125269 -0.000275077 18 1 0.000086917 0.000030151 0.000075022 19 1 0.000069148 0.000030486 0.000135077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516610 RMS 0.000646169 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243167 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.49953 # 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 2.758406 -1.154907 -0.469115 2 6 0 1.622993 -1.556111 0.136291 3 6 0 0.671093 -0.599050 0.723115 4 6 0 0.998216 0.843088 0.597118 5 6 0 2.243982 1.196273 -0.100643 6 6 0 3.076585 0.260828 -0.597846 7 1 0 -1.138075 -0.413987 1.870193 8 1 0 3.471616 -1.866810 -0.883535 9 1 0 1.372794 -2.612201 0.234167 10 6 0 -0.452682 -1.043533 1.319991 11 6 0 0.189019 1.815920 1.056413 12 1 0 2.460883 2.261031 -0.196168 13 1 0 4.000848 0.523282 -1.108818 14 1 0 0.393612 2.869107 0.919394 15 8 0 -1.577322 1.189446 -0.699929 16 16 0 -2.051551 -0.146627 -0.685569 17 8 0 -3.229448 -0.737543 -0.169455 18 1 0 -0.738413 1.637696 1.582395 19 1 0 -0.709726 -2.090806 1.393429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467238 1.471883 0.000000 4 C 2.868294 2.521679 1.484132 0.000000 5 C 2.434841 2.831498 2.525023 1.470899 0.000000 6 C 1.456748 2.439908 2.875886 2.467101 1.347403 7 H 4.604768 3.454614 2.150146 2.786521 4.232664 8 H 1.089595 2.134007 3.468641 3.956462 3.391531 9 H 2.130313 1.089728 2.187289 3.494434 3.921166 10 C 3.677552 2.443830 1.347849 2.487366 3.782450 11 C 4.213644 3.778028 2.485068 1.346162 2.438363 12 H 3.439717 3.922137 3.496926 2.186152 1.090817 13 H 2.183850 3.395344 3.962685 3.468183 2.134458 14 H 4.869589 4.659096 3.484772 2.138729 2.694943 15 O 4.934349 4.298762 3.206110 2.904426 3.868016 16 S 4.919265 4.020494 3.098688 3.453389 4.538405 17 O 6.009857 4.930488 4.003758 4.578118 5.805412 18 H 4.922913 4.227039 2.779947 2.148965 3.452847 19 H 4.046346 2.703308 2.140401 3.486963 4.664925 6 7 8 9 10 6 C 0.000000 7 H 4.930512 0.000000 8 H 2.182776 5.562640 0.000000 9 H 3.442303 3.716610 2.491971 0.000000 10 C 4.223172 1.081117 4.575306 2.640473 0.000000 11 C 3.673271 2.719541 5.301069 4.656787 2.942401 12 H 2.131020 4.937415 4.305012 5.011738 4.659157 13 H 1.088226 6.013444 2.458328 4.305988 5.309232 14 H 4.037757 3.745503 5.929045 5.610087 4.023114 15 O 4.746746 3.060958 5.904759 4.901861 3.214201 16 S 5.145045 2.727240 5.788229 4.318693 2.717184 17 O 6.398931 2.939165 6.832965 4.985768 3.165834 18 H 4.604718 2.109968 6.007222 4.933208 2.709149 19 H 4.881753 1.795134 4.766378 2.439802 1.080854 11 12 13 14 15 11 C 0.000000 12 H 2.632194 0.000000 13 H 4.570467 2.494833 0.000000 14 H 1.081589 2.426488 4.756962 0.000000 15 O 2.568496 4.208226 5.632667 3.054186 0.000000 16 S 3.450543 5.137936 6.104052 4.201116 1.417811 17 O 4.439465 6.432109 7.399274 5.226862 2.593108 18 H 1.080996 3.713129 5.562835 1.799284 2.472590 19 H 4.022913 5.614095 5.940051 5.103215 3.986843 16 17 18 19 16 S 0.000000 17 O 1.415273 0.000000 18 H 3.170457 3.862123 0.000000 19 H 3.146833 3.259282 3.733398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257194 0.6449223 0.5674608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8840135799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967611006075E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124108 -0.000118308 -0.000383115 2 6 0.000037296 0.000043731 0.000019454 3 6 0.000456125 0.000157017 0.000499386 4 6 0.000689762 0.000124644 0.000551978 5 6 0.000645195 -0.000067697 0.000353878 6 6 0.000190134 -0.000159921 -0.000155535 7 1 0.000063712 0.000040893 0.000073500 8 1 -0.000046863 -0.000010662 -0.000067335 9 1 -0.000014746 0.000008967 -0.000005770 10 6 0.000724345 0.000297872 0.001071460 11 6 0.001069270 0.000241854 0.000986274 12 1 0.000078677 -0.000012993 0.000049028 13 1 0.000005512 -0.000024600 -0.000032092 14 1 0.000122430 0.000005462 0.000128213 15 8 -0.001613869 0.000212946 -0.001236218 16 16 -0.002314586 0.000257494 -0.001779406 17 8 -0.000109590 -0.001055293 -0.000262578 18 1 0.000081990 0.000028688 0.000071915 19 1 0.000059316 0.000029904 0.000116965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314586 RMS 0.000593527 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229224 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.76875 # 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 2.757016 -1.156273 -0.473281 2 6 0 1.623409 -1.555700 0.136451 3 6 0 0.675861 -0.597341 0.728622 4 6 0 1.005645 0.844646 0.603204 5 6 0 2.251066 1.195640 -0.096727 6 6 0 3.078821 0.259012 -0.599549 7 1 0 -1.130375 -0.408242 1.878512 8 1 0 3.466332 -1.869049 -0.892778 9 1 0 1.370851 -2.611329 0.233358 10 6 0 -0.444810 -1.040201 1.331550 11 6 0 0.200779 1.818442 1.067072 12 1 0 2.471189 2.259953 -0.189675 13 1 0 4.002091 0.519960 -1.113119 14 1 0 0.409434 2.871424 0.935319 15 8 0 -1.590699 1.191091 -0.709844 16 16 0 -2.060786 -0.145455 -0.692840 17 8 0 -3.230600 -0.746412 -0.171483 18 1 0 -0.728109 1.641028 1.590669 19 1 0 -0.702655 -2.087009 1.407786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347732 0.000000 3 C 2.467424 1.472061 0.000000 4 C 2.868762 2.522132 1.484525 0.000000 5 C 2.435010 2.831642 2.525323 1.471113 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 4.604594 3.454672 2.149533 2.785448 4.231802 8 H 1.089567 2.133978 3.468848 3.956903 3.391591 9 H 2.130254 1.089738 2.187337 3.494842 3.921320 10 C 3.677306 2.443671 1.347423 2.487359 3.782421 11 C 4.213782 3.778196 2.485208 1.345831 2.438439 12 H 3.439874 3.922283 3.497229 2.186223 1.090805 13 H 2.183886 3.395279 3.962850 3.468410 2.134405 14 H 4.870075 4.659544 3.485117 2.138597 2.695362 15 O 4.946585 4.311794 3.225674 2.930038 3.890385 16 S 4.927593 4.031105 3.116728 3.473188 4.554773 17 O 6.009211 4.930637 4.011590 4.591011 5.815997 18 H 4.922487 4.226518 2.779308 2.148305 3.452703 19 H 4.046481 2.703545 2.140252 3.487154 4.665170 6 7 8 9 10 6 C 0.000000 7 H 4.929842 0.000000 8 H 2.182841 5.562708 0.000000 9 H 3.442347 3.717022 2.492028 0.000000 10 C 4.222922 1.080990 4.575112 2.640282 0.000000 11 C 3.673223 2.718185 5.301173 4.656932 2.942545 12 H 2.130957 4.936388 4.305035 5.011895 4.659206 13 H 1.088244 6.012788 2.458242 4.305972 5.308996 14 H 4.038086 3.743906 5.929473 5.610494 4.023374 15 O 4.762915 3.077231 5.913670 4.911090 3.234040 16 S 5.156341 2.747103 5.793081 4.326027 2.740457 17 O 6.403352 2.954282 6.828578 4.981482 3.179001 18 H 4.604317 2.108123 6.006787 4.932592 2.708578 19 H 4.881881 1.795211 4.766608 2.440004 1.080788 11 12 13 14 15 11 C 0.000000 12 H 2.632320 0.000000 13 H 4.570477 2.494792 0.000000 14 H 1.081511 2.427003 4.757380 0.000000 15 O 2.600076 4.232255 5.647331 3.087169 0.000000 16 S 3.474027 5.155383 6.113746 4.225452 1.416907 17 O 4.459468 6.445849 7.402851 5.250104 2.594807 18 H 1.080954 3.713246 5.562558 1.799266 2.497772 19 H 4.023036 5.614379 5.940192 5.103530 4.002364 16 17 18 19 16 S 0.000000 17 O 1.414718 0.000000 18 H 3.190920 3.881690 0.000000 19 H 3.166509 3.268302 3.732607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144537 0.6414084 0.5654645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5081381574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995843753896E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120597 -0.000111270 -0.000351835 2 6 0.000027795 0.000044977 0.000017216 3 6 0.000424971 0.000152532 0.000458848 4 6 0.000650736 0.000117177 0.000512386 5 6 0.000614463 -0.000068848 0.000334770 6 6 0.000183639 -0.000153364 -0.000132882 7 1 0.000059209 0.000038835 0.000068919 8 1 -0.000045278 -0.000009417 -0.000061593 9 1 -0.000014967 0.000009171 -0.000005397 10 6 0.000647916 0.000292198 0.000948237 11 6 0.000988933 0.000226625 0.000883749 12 1 0.000075152 -0.000013558 0.000046735 13 1 0.000006114 -0.000023611 -0.000027941 14 1 0.000111457 0.000006114 0.000111270 15 8 -0.001529310 0.000208320 -0.001103459 16 16 -0.002127351 0.000214739 -0.001619585 17 8 -0.000081320 -0.000987120 -0.000249379 18 1 0.000077528 0.000027493 0.000068599 19 1 0.000050912 0.000029006 0.000101344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127351 RMS 0.000545559 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307041 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.03798 # 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 2.755571 -1.157666 -0.477425 2 6 0 1.623731 -1.555242 0.136595 3 6 0 0.680680 -0.595527 0.734108 4 6 0 1.013265 0.846221 0.609327 5 6 0 2.258363 1.194952 -0.092707 6 6 0 3.081185 0.257104 -0.601136 7 1 0 -1.122547 -0.402395 1.886976 8 1 0 3.460889 -1.871360 -0.902002 9 1 0 1.368705 -2.610378 0.232501 10 6 0 -0.437159 -1.036665 1.342692 11 6 0 0.212613 1.821039 1.077492 12 1 0 2.481858 2.258779 -0.182995 13 1 0 4.003522 0.516489 -1.117205 14 1 0 0.425141 2.873751 0.950452 15 8 0 -1.604478 1.192861 -0.719480 16 16 0 -2.070000 -0.144375 -0.700051 17 8 0 -3.231617 -0.755451 -0.173557 18 1 0 -0.717432 1.644565 1.599283 19 1 0 -0.696038 -2.082978 1.421335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869185 2.522532 1.484864 0.000000 5 C 2.435166 2.831766 2.525573 1.471303 0.000000 6 C 1.457018 2.439880 2.876157 2.467503 1.347254 7 H 4.604413 3.454697 2.148961 2.784443 4.230982 8 H 1.089540 2.133954 3.469029 3.957300 3.391650 9 H 2.130203 1.089747 2.187375 3.495199 3.921452 10 C 3.677090 2.443534 1.347049 2.487331 3.782369 11 C 4.213916 3.778335 2.485315 1.345545 2.438533 12 H 3.440015 3.922406 3.497482 2.186289 1.090794 13 H 2.183917 3.395215 3.962981 3.468612 2.134359 14 H 4.870530 4.659931 3.485398 2.138489 2.695784 15 O 4.959193 4.325074 3.245489 2.956090 3.913360 16 S 4.935834 4.041555 3.134739 3.493175 4.571365 17 O 6.008372 4.930544 4.019390 4.604051 5.826704 18 H 4.922089 4.226022 2.778715 2.147715 3.452584 19 H 4.046616 2.703774 2.140127 3.487303 4.665365 6 7 8 9 10 6 C 0.000000 7 H 4.929198 0.000000 8 H 2.182900 5.562745 0.000000 9 H 3.442381 3.717366 2.492083 0.000000 10 C 4.222682 1.080879 4.574947 2.640121 0.000000 11 C 3.673199 2.716905 5.301274 4.657039 2.942619 12 H 2.130901 4.935419 4.305057 5.012029 4.659220 13 H 1.088262 6.012157 2.458167 4.305957 5.308768 14 H 4.038420 3.742398 5.929876 5.610832 4.023527 15 O 4.779654 3.093657 5.922897 4.920439 3.253609 16 S 5.167753 2.767120 5.797757 4.333073 2.763178 17 O 6.407773 2.969616 6.823893 4.976806 3.191722 18 H 4.603953 2.106402 6.006373 4.931998 2.708022 19 H 4.881986 1.795296 4.766836 2.440214 1.080728 11 12 13 14 15 11 C 0.000000 12 H 2.632474 0.000000 13 H 4.570507 2.494751 0.000000 14 H 1.081439 2.427546 4.757804 0.000000 15 O 2.631641 4.257011 5.662626 3.119843 0.000000 16 S 3.497546 5.173191 6.123595 4.249585 1.416081 17 O 4.479524 6.459835 7.406452 5.273176 2.596446 18 H 1.080922 3.713385 5.562308 1.799265 2.523400 19 H 4.023086 5.614601 5.940310 5.103718 4.017396 16 17 18 19 16 S 0.000000 17 O 1.414201 0.000000 18 H 3.211959 3.901815 0.000000 19 H 3.185315 3.276456 3.731849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034604 0.6379086 0.5634418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1354819170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102181140716E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114828 -0.000104437 -0.000319736 2 6 0.000018440 0.000045638 0.000013482 3 6 0.000393610 0.000147405 0.000418752 4 6 0.000611654 0.000110485 0.000473485 5 6 0.000582211 -0.000069175 0.000313144 6 6 0.000177713 -0.000146918 -0.000111512 7 1 0.000055074 0.000036685 0.000064473 8 1 -0.000043186 -0.000008324 -0.000055736 9 1 -0.000015197 0.000009338 -0.000005356 10 6 0.000580660 0.000283813 0.000840776 11 6 0.000918171 0.000213022 0.000796404 12 1 0.000071296 -0.000013928 0.000043858 13 1 0.000006719 -0.000022643 -0.000024057 14 1 0.000102191 0.000006446 0.000097420 15 8 -0.001450285 0.000202481 -0.000986960 16 16 -0.001955957 0.000177713 -0.001475814 17 8 -0.000055551 -0.000921956 -0.000235921 18 1 0.000073491 0.000026394 0.000065305 19 1 0.000043772 0.000027959 0.000087994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955957 RMS 0.000502131 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005446762 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.30721 # 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 2.754097 -1.159084 -0.481497 2 6 0 1.623951 -1.554737 0.136701 3 6 0 0.685516 -0.593616 0.739530 4 6 0 1.021040 0.847815 0.615452 5 6 0 2.265833 1.194209 -0.088634 6 6 0 3.083680 0.255108 -0.602589 7 1 0 -1.114609 -0.396461 1.895566 8 1 0 3.455349 -1.873734 -0.911104 9 1 0 1.366343 -2.609351 0.231558 10 6 0 -0.429718 -1.032950 1.353439 11 6 0 0.224542 1.823713 1.087721 12 1 0 2.492815 2.257511 -0.176230 13 1 0 4.005151 0.512876 -1.121044 14 1 0 0.440807 2.876100 0.964932 15 8 0 -1.618654 1.194749 -0.728849 16 16 0 -2.079180 -0.143381 -0.707200 17 8 0 -3.232486 -0.764639 -0.175663 18 1 0 -0.706391 1.648300 1.608234 19 1 0 -0.689847 -2.078742 1.434133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467729 1.472350 0.000000 4 C 2.869570 2.522887 1.485158 0.000000 5 C 2.435310 2.831871 2.525782 1.471474 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 4.604227 3.454695 2.148427 2.783506 4.230208 8 H 1.089514 2.133934 3.469189 3.957659 3.391708 9 H 2.130160 1.089757 2.187407 3.495512 3.921565 10 C 3.676898 2.443413 1.346717 2.487288 3.782302 11 C 4.214045 3.778453 2.485400 1.345297 2.438638 12 H 3.440142 3.922510 3.497695 2.186350 1.090781 13 H 2.183943 3.395153 3.963084 3.468792 2.134318 14 H 4.870953 4.660269 3.485630 2.138398 2.696197 15 O 4.972189 4.338587 3.265515 2.982532 3.936891 16 S 4.944003 4.051824 3.152664 3.513296 4.588128 17 O 6.007354 4.930193 4.027105 4.617181 5.837480 18 H 4.921723 4.225558 2.778172 2.147186 3.452488 19 H 4.046747 2.703991 2.140022 3.487421 4.665519 6 7 8 9 10 6 C 0.000000 7 H 4.928584 0.000000 8 H 2.182954 5.562755 0.000000 9 H 3.442407 3.717651 2.492138 0.000000 10 C 4.222452 1.080785 4.574803 2.639980 0.000000 11 C 3.673192 2.715715 5.301371 4.657121 2.942649 12 H 2.130849 4.934512 4.305078 5.012142 4.659208 13 H 1.088278 6.011553 2.458102 4.305943 5.308551 14 H 4.038750 3.740996 5.930253 5.611116 4.023608 15 O 4.796958 3.110236 5.932479 4.929885 3.272940 16 S 5.179272 2.787264 5.802303 4.339805 2.785371 17 O 6.412184 2.985122 6.818952 4.971722 3.204005 18 H 4.603624 2.104815 6.005986 4.931435 2.707503 19 H 4.882068 1.795387 4.767055 2.440420 1.080675 11 12 13 14 15 11 C 0.000000 12 H 2.632645 0.000000 13 H 4.570552 2.494711 0.000000 14 H 1.081373 2.428094 4.758221 0.000000 15 O 2.663249 4.282409 5.678551 3.152335 0.000000 16 S 3.521127 5.191277 6.133598 4.273597 1.415325 17 O 4.499639 6.473984 7.410073 5.296133 2.598013 18 H 1.080897 3.713538 5.562083 1.799275 2.549489 19 H 4.023091 5.614775 5.940406 5.103821 4.031987 16 17 18 19 16 S 0.000000 17 O 1.413721 0.000000 18 H 3.233560 3.922464 0.000000 19 H 3.203308 3.283797 3.731143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927332 0.6344271 0.5613952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7661478059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104573794536E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-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 -0.000107573 -0.000097894 -0.000288126 2 6 0.000009615 0.000045801 0.000009139 3 6 0.000363077 0.000141814 0.000380420 4 6 0.000573354 0.000104386 0.000436218 5 6 0.000549249 -0.000068792 0.000290212 6 6 0.000172101 -0.000140693 -0.000091972 7 1 0.000051317 0.000034524 0.000060225 8 1 -0.000040767 -0.000007383 -0.000050020 9 1 -0.000015386 0.000009475 -0.000005500 10 6 0.000521695 0.000273778 0.000747453 11 6 0.000855328 0.000200256 0.000721931 12 1 0.000067248 -0.000014097 0.000040629 13 1 0.000007273 -0.000021702 -0.000020523 14 1 0.000094241 0.000006505 0.000086051 15 8 -0.001376014 0.000195693 -0.000885068 16 16 -0.001800316 0.000146542 -0.001347283 17 8 -0.000032009 -0.000860367 -0.000222571 18 1 0.000069834 0.000025298 0.000062139 19 1 0.000037732 0.000026854 0.000076646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800316 RMS 0.000462960 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005630812 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.57644 # 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 2.752614 -1.160527 -0.485462 2 6 0 1.624062 -1.554188 0.136758 3 6 0 0.690346 -0.591617 0.744862 4 6 0 1.028941 0.849425 0.621553 5 6 0 2.273440 1.193415 -0.084549 6 6 0 3.086303 0.253029 -0.603898 7 1 0 -1.106575 -0.390452 1.904265 8 1 0 3.449763 -1.876168 -0.920005 9 1 0 1.363758 -2.608250 0.230500 10 6 0 -0.422478 -1.029079 1.363814 11 6 0 0.236579 1.826457 1.097803 12 1 0 2.503990 2.256153 -0.169473 13 1 0 4.006981 0.509128 -1.124620 14 1 0 0.456483 2.878471 0.978878 15 8 0 -1.633213 1.196749 -0.737968 16 16 0 -2.088322 -0.142467 -0.714291 17 8 0 -3.233195 -0.773959 -0.177793 18 1 0 -0.694992 1.652218 1.617524 19 1 0 -0.684050 -2.074327 1.446239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472467 0.000000 4 C 2.869920 2.523203 1.485414 0.000000 5 C 2.435443 2.831960 2.525956 1.471628 0.000000 6 C 1.457229 2.439827 2.876316 2.467825 1.347144 7 H 4.604037 3.454670 2.147931 2.782638 4.229483 8 H 1.089489 2.133918 3.469328 3.957984 3.391764 9 H 2.130123 1.089766 2.187432 3.495789 3.921662 10 C 3.676726 2.443304 1.346422 2.487237 3.782224 11 C 4.214170 3.778555 2.485469 1.345080 2.438750 12 H 3.440257 3.922595 3.497872 2.186407 1.090769 13 H 2.183965 3.395092 3.963164 3.468954 2.134282 14 H 4.871346 4.660566 3.485824 2.138321 2.696595 15 O 4.985577 4.352314 3.285721 3.009318 3.960922 16 S 4.952118 4.061901 3.170467 3.533505 4.605011 17 O 6.006164 4.929569 4.034689 4.630349 5.848272 18 H 4.921389 4.225130 2.777678 2.146713 3.452411 19 H 4.046870 2.704194 2.139935 3.487516 4.665640 6 7 8 9 10 6 C 0.000000 7 H 4.928000 0.000000 8 H 2.183004 5.562740 0.000000 9 H 3.442426 3.717884 2.492192 0.000000 10 C 4.222232 1.080703 4.574674 2.639853 0.000000 11 C 3.673198 2.714615 5.301465 4.657185 2.942653 12 H 2.130803 4.933669 4.305097 5.012237 4.659178 13 H 1.088294 6.010977 2.458047 4.305928 5.308342 14 H 4.039069 3.739700 5.930605 5.611357 4.023642 15 O 4.814812 3.126972 5.942440 4.939411 3.292063 16 S 5.190891 2.807519 5.806757 4.346214 2.807069 17 O 6.416567 3.000760 6.813786 4.966217 3.215862 18 H 4.603329 2.103360 6.005627 4.930910 2.707025 19 H 4.882132 1.795480 4.767262 2.440617 1.080628 11 12 13 14 15 11 C 0.000000 12 H 2.632827 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.081312 2.428636 4.758626 0.000000 15 O 2.694941 4.308360 5.695095 3.184741 0.000000 16 S 3.544787 5.209562 6.143750 4.297549 1.414633 17 O 4.519805 6.488216 7.413700 5.319009 2.599506 18 H 1.080877 3.713702 5.561884 1.799295 2.576054 19 H 4.023069 5.614907 5.940482 5.103866 4.046185 16 17 18 19 16 S 0.000000 17 O 1.413275 0.000000 18 H 3.255706 3.943598 0.000000 19 H 3.220552 3.290377 3.730495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822639 0.6309672 0.5593278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4002519752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106782704941E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099568 -0.000091693 -0.000257993 2 6 0.000001691 0.000045533 0.000004953 3 6 0.000334073 0.000135872 0.000344746 4 6 0.000536410 0.000098714 0.000401254 5 6 0.000516253 -0.000067829 0.000266980 6 6 0.000166483 -0.000134704 -0.000074694 7 1 0.000047920 0.000032396 0.000056207 8 1 -0.000038175 -0.000006583 -0.000044613 9 1 -0.000015482 0.000009586 -0.000005696 10 6 0.000470118 0.000262731 0.000666635 11 6 0.000798932 0.000187907 0.000658081 12 1 0.000063132 -0.000014081 0.000037252 13 1 0.000007727 -0.000020783 -0.000017389 14 1 0.000087308 0.000006346 0.000076644 15 8 -0.001305831 0.000188219 -0.000795964 16 16 -0.001659690 0.000120952 -0.001232916 17 8 -0.000010418 -0.000802477 -0.000209620 18 1 0.000066483 0.000024158 0.000059108 19 1 0.000032633 0.000025737 0.000067027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659690 RMS 0.000427678 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005846799 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.84567 # 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 2.751138 -1.161991 -0.489294 2 6 0 1.624066 -1.553599 0.136760 3 6 0 0.695150 -0.589541 0.750085 4 6 0 1.036940 0.851048 0.627610 5 6 0 2.281150 1.192573 -0.080490 6 6 0 3.089048 0.250874 -0.605064 7 1 0 -1.098458 -0.384382 1.913061 8 1 0 3.444174 -1.878653 -0.928647 9 1 0 1.360956 -2.607078 0.229320 10 6 0 -0.415425 -1.025073 1.373848 11 6 0 0.248730 1.829262 1.107771 12 1 0 2.515317 2.254713 -0.162796 13 1 0 4.009004 0.505253 -1.127930 14 1 0 0.472198 2.880861 0.992385 15 8 0 -1.648136 1.198854 -0.746851 16 16 0 -2.097422 -0.141623 -0.721329 17 8 0 -3.233733 -0.783390 -0.179936 18 1 0 -0.683251 1.656295 1.627150 19 1 0 -0.678615 -2.069756 1.457717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870239 2.523485 1.485637 0.000000 5 C 2.435566 2.832034 2.526100 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467962 1.347099 7 H 4.603843 3.454627 2.147471 2.781834 4.228803 8 H 1.089465 2.133904 3.469451 3.958280 3.391818 9 H 2.130091 1.089776 2.187452 3.496034 3.921745 10 C 3.676570 2.443205 1.346158 2.487180 3.782137 11 C 4.214292 3.778645 2.485525 1.344891 2.438865 12 H 3.440360 3.922665 3.498020 2.186461 1.090757 13 H 2.183984 3.395033 3.963225 3.469100 2.134250 14 H 4.871713 4.660829 3.485987 2.138255 2.696976 15 O 4.999354 4.366242 3.306080 3.036403 3.985393 16 S 4.960194 4.071788 3.188126 3.553766 4.621974 17 O 6.004808 4.928663 4.042107 4.643508 5.859031 18 H 4.921088 4.224736 2.777231 2.146291 3.452353 19 H 4.046986 2.704382 2.139861 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 4.927444 0.000000 8 H 2.183050 5.562702 0.000000 9 H 3.442439 3.718074 2.492245 0.000000 10 C 4.222021 1.080634 4.574558 2.639737 0.000000 11 C 3.673216 2.713600 5.301556 4.657234 2.942639 12 H 2.130760 4.932887 4.305116 5.012316 4.659132 13 H 1.088309 6.010428 2.457999 4.305914 5.308141 14 H 4.039378 3.738504 5.930934 5.611562 4.023643 15 O 4.833185 3.143869 5.952791 4.949006 3.311011 16 S 5.202599 2.827874 5.811156 4.352307 2.828314 17 O 6.420902 3.016495 6.808421 4.960291 3.227307 18 H 4.603067 2.102024 6.005298 4.930422 2.706590 19 H 4.882179 1.795576 4.767456 2.440803 1.080586 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429164 4.759017 0.000000 15 O 2.726745 4.334777 5.712227 3.217126 0.000000 16 S 3.568532 5.227977 6.154040 4.321477 1.413997 17 O 4.540009 6.502456 7.417313 5.341815 2.600924 18 H 1.080862 3.713872 5.561711 1.799320 2.603102 19 H 4.023030 5.615006 5.940540 5.103872 4.060037 16 17 18 19 16 S 0.000000 17 O 1.412860 0.000000 18 H 3.278375 3.965171 0.000000 19 H 3.237121 3.296251 3.729904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720412 0.6275319 0.5572430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0379151362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108826066386E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091403 -0.000085868 -0.000229987 2 6 -0.000005043 0.000044883 0.000001463 3 6 0.000307067 0.000129660 0.000312313 4 6 0.000501173 0.000093333 0.000368961 5 6 0.000483773 -0.000066434 0.000244239 6 6 0.000160562 -0.000128895 -0.000059932 7 1 0.000044851 0.000030312 0.000052429 8 1 -0.000035547 -0.000005900 -0.000039626 9 1 -0.000015450 0.000009662 -0.000005844 10 6 0.000425032 0.000251049 0.000596771 11 6 0.000747717 0.000175780 0.000602820 12 1 0.000059044 -0.000013907 0.000033882 13 1 0.000008034 -0.000019885 -0.000014688 14 1 0.000081153 0.000006027 0.000068758 15 8 -0.001239193 0.000180290 -0.000717818 16 16 -0.001532922 0.000100459 -0.001131515 17 8 0.000009438 -0.000748149 -0.000197290 18 1 0.000063372 0.000022958 0.000056178 19 1 0.000028343 0.000024622 0.000058886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532922 RMS 0.000395885 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006094371 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.11490 # 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 2.749681 -1.163476 -0.492975 2 6 0 1.623968 -1.552974 0.136712 3 6 0 0.699918 -0.587399 0.755196 4 6 0 1.045016 0.852678 0.633610 5 6 0 2.288929 1.191685 -0.076483 6 6 0 3.091901 0.248649 -0.606093 7 1 0 -1.090267 -0.378264 1.921942 8 1 0 3.438610 -1.881185 -0.936997 9 1 0 1.357950 -2.605840 0.228025 10 6 0 -0.408543 -1.020952 1.383569 11 6 0 0.260990 1.832113 1.117652 12 1 0 2.526738 2.253196 -0.156257 13 1 0 4.011204 0.501262 -1.130990 14 1 0 0.487965 2.883259 1.005527 15 8 0 -1.663400 1.201058 -0.755511 16 16 0 -2.106477 -0.140836 -0.728325 17 8 0 -3.234085 -0.792918 -0.182086 18 1 0 -0.671187 1.660505 1.637105 19 1 0 -0.673508 -2.065052 1.468630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468061 1.472660 0.000000 4 C 2.870532 2.523738 1.485832 0.000000 5 C 2.435681 2.832097 2.526219 1.471895 0.000000 6 C 1.457397 2.439760 2.876398 2.468086 1.347059 7 H 4.603650 3.454572 2.147044 2.781089 4.228168 8 H 1.089442 2.133893 3.469558 3.958548 3.391870 9 H 2.130064 1.089785 2.187469 3.496251 3.921816 10 C 3.676427 2.443113 1.345922 2.487119 3.782045 11 C 4.214410 3.778725 2.485572 1.344725 2.438983 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469233 2.134222 14 H 4.872056 4.661062 3.486123 2.138197 2.697339 15 O 5.013505 4.380359 3.326573 3.063747 4.010246 16 S 4.968245 4.081501 3.205637 3.574052 4.638977 17 O 6.003284 4.927474 4.049335 4.656614 5.869708 18 H 4.920819 4.224378 2.776826 2.145913 3.452313 19 H 4.047093 2.704557 2.139800 3.487654 4.665805 6 7 8 9 10 6 C 0.000000 7 H 4.926917 0.000000 8 H 2.183093 5.562646 0.000000 9 H 3.442447 3.718228 2.492297 0.000000 10 C 4.221818 1.080575 4.574452 2.639630 0.000000 11 C 3.673242 2.712663 5.301644 4.657271 2.942612 12 H 2.130721 4.932162 4.305133 5.012381 4.659075 13 H 1.088324 6.009906 2.457957 4.305899 5.307948 14 H 4.039675 3.737401 5.931242 5.611736 4.023619 15 O 4.852041 3.160932 5.963528 4.958666 3.329814 16 S 5.214382 2.848327 5.815527 4.358108 2.849155 17 O 6.425164 3.032297 6.802872 4.953954 3.238358 18 H 4.602837 2.100795 6.004998 4.929970 2.706192 19 H 4.882211 1.795671 4.767637 2.440978 1.080549 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081202 2.429674 4.759394 0.000000 15 O 2.758667 4.361578 5.729907 3.249527 0.000000 16 S 3.592361 5.246460 6.164451 4.345402 1.413413 17 O 4.560225 6.516637 7.420885 5.364546 2.602270 18 H 1.080850 3.714049 5.561563 1.799348 2.630625 19 H 4.022979 5.615077 5.940583 5.103848 4.073593 16 17 18 19 16 S 0.000000 17 O 1.412475 0.000000 18 H 3.301537 3.987127 0.000000 19 H 3.253093 3.301475 3.729365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620512 0.6241237 0.5551445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6792468769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110719898492E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083507 -0.000080408 -0.000204473 2 6 -0.000010445 0.000043902 -0.000000996 3 6 0.000282314 0.000123224 0.000283376 4 6 0.000467828 0.000088118 0.000339484 5 6 0.000452184 -0.000064742 0.000222504 6 6 0.000154135 -0.000123214 -0.000047741 7 1 0.000042074 0.000028281 0.000048902 8 1 -0.000032985 -0.000005308 -0.000035115 9 1 -0.000015265 0.000009696 -0.000005877 10 6 0.000385650 0.000238944 0.000536473 11 6 0.000700627 0.000163822 0.000554368 12 1 0.000055056 -0.000013610 0.000030635 13 1 0.000008166 -0.000018997 -0.000012419 14 1 0.000075594 0.000005600 0.000062048 15 8 -0.001175651 0.000172113 -0.000648871 16 16 -0.001418710 0.000084465 -0.001041844 17 8 0.000027760 -0.000697105 -0.000185752 18 1 0.000060434 0.000021705 0.000053302 19 1 0.000024740 0.000023514 0.000051997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418710 RMS 0.000367175 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006375655 at pt 95 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.38413 # 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 2.748250 -1.164979 -0.496500 2 6 0 1.623780 -1.552316 0.136626 3 6 0 0.704647 -0.585202 0.760199 4 6 0 1.053150 0.854310 0.639549 5 6 0 2.296749 1.190753 -0.072550 6 6 0 3.094845 0.246359 -0.607000 7 1 0 -1.082009 -0.372112 1.930904 8 1 0 3.433091 -1.883757 -0.945039 9 1 0 1.354764 -2.604542 0.226638 10 6 0 -0.401814 -1.016737 1.393015 11 6 0 0.273349 1.834995 1.127463 12 1 0 2.538206 2.251608 -0.149894 13 1 0 4.013555 0.497167 -1.133829 14 1 0 0.503783 2.885656 1.018356 15 8 0 -1.678980 1.203357 -0.763956 16 16 0 -2.115491 -0.140092 -0.735291 17 8 0 -3.234239 -0.802525 -0.184238 18 1 0 -0.658827 1.664819 1.647368 19 1 0 -0.668693 -2.060236 1.479044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468147 1.472739 0.000000 4 C 2.870801 2.523965 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472011 0.000000 6 C 1.457468 2.439722 2.876417 2.468199 1.347025 7 H 4.603457 3.454506 2.146648 2.780398 4.227575 8 H 1.089420 2.133884 3.469653 3.958794 3.391920 9 H 2.130040 1.089794 2.187482 3.496444 3.921876 10 C 3.676295 2.443029 1.345709 2.487056 3.781949 11 C 4.214526 3.778796 2.485609 1.344579 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.872378 4.661271 3.486237 2.138146 2.697684 15 O 5.028013 4.394656 3.347188 3.091310 4.035421 16 S 4.976283 4.091059 3.223010 3.594344 4.655990 17 O 6.001588 4.926001 4.056355 4.669629 5.880260 18 H 4.920580 4.224050 2.776459 2.145575 3.452288 19 H 4.047191 2.704719 2.139749 3.487703 4.665857 6 7 8 9 10 6 C 0.000000 7 H 4.926416 0.000000 8 H 2.183133 5.562576 0.000000 9 H 3.442451 3.718351 2.492349 0.000000 10 C 4.221623 1.080524 4.574354 2.639531 0.000000 11 C 3.673277 2.711796 5.301731 4.657299 2.942574 12 H 2.130685 4.931489 4.305150 5.012434 4.659009 13 H 1.088339 6.009410 2.457922 4.305884 5.307761 14 H 4.039960 3.736380 5.931532 5.611886 4.023574 15 O 4.871334 3.178167 5.974641 4.968397 3.348506 16 S 5.226224 2.868888 5.819891 4.363657 2.869649 17 O 6.429323 3.048143 6.797145 4.947225 3.249038 18 H 4.602637 2.099658 6.004729 4.929551 2.705827 19 H 4.882231 1.795765 4.767804 2.441141 1.080516 11 12 13 14 15 11 C 0.000000 12 H 2.633397 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.081153 2.430166 4.759756 0.000000 15 O 2.790703 4.388685 5.748083 3.281954 0.000000 16 S 3.616266 5.264961 6.174961 4.369328 1.412876 17 O 4.580420 6.530699 7.424381 5.387181 2.603548 18 H 1.080840 3.714229 5.561441 1.799378 2.658598 19 H 4.022919 5.615126 5.940611 5.103801 4.086902 16 17 18 19 16 S 0.000000 17 O 1.412117 0.000000 18 H 3.325152 4.009403 0.000000 19 H 3.268556 3.306111 3.728870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522773 0.6207444 0.5530358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3243366621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112478148969E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076174 -0.000075311 -0.000181578 2 6 -0.000014452 0.000042623 -0.000002301 3 6 0.000259867 0.000116585 0.000257956 4 6 0.000436424 0.000082998 0.000312759 5 6 0.000421770 -0.000062877 0.000202099 6 6 0.000147083 -0.000117593 -0.000038021 7 1 0.000039563 0.000026299 0.000045632 8 1 -0.000030558 -0.000004782 -0.000031088 9 1 -0.000014918 0.000009675 -0.000005761 10 6 0.000351290 0.000226549 0.000484529 11 6 0.000656805 0.000152038 0.000511237 12 1 0.000051213 -0.000013227 0.000027577 13 1 0.000008113 -0.000018111 -0.000010566 14 1 0.000070488 0.000005109 0.000056231 15 8 -0.001114829 0.000163851 -0.000587514 16 16 -0.001315727 0.000072382 -0.000962674 17 8 0.000044702 -0.000649031 -0.000175133 18 1 0.000057608 0.000020408 0.000050431 19 1 0.000021731 0.000022413 0.000046184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315727 RMS 0.000341164 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006701312 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.65337 # 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 2.746845 -1.166499 -0.499869 2 6 0 1.623514 -1.551633 0.136518 3 6 0 0.709337 -0.582963 0.765109 4 6 0 1.061326 0.855935 0.645427 5 6 0 2.304586 1.189780 -0.068704 6 6 0 3.097861 0.244011 -0.607804 7 1 0 -1.073687 -0.365943 1.939949 8 1 0 3.427628 -1.886361 -0.952774 9 1 0 1.351429 -2.603192 0.225191 10 6 0 -0.395217 -1.012451 1.402225 11 6 0 0.285791 1.837893 1.137211 12 1 0 2.549678 2.249954 -0.143735 13 1 0 4.016025 0.492980 -1.136483 14 1 0 0.519637 2.888040 1.030906 15 8 0 -1.694849 1.205745 -0.772189 16 16 0 -2.124468 -0.139374 -0.742245 17 8 0 -3.234183 -0.812195 -0.186391 18 1 0 -0.646205 1.669209 1.657909 19 1 0 -0.664130 -2.055333 1.489029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871049 2.524169 1.486152 0.000000 5 C 2.435888 2.832194 2.526397 1.472118 0.000000 6 C 1.457532 2.439683 2.876425 2.468302 1.346994 7 H 4.603268 3.454435 2.146281 2.779758 4.227019 8 H 1.089399 2.133876 3.469737 3.959018 3.391968 9 H 2.130020 1.089803 2.187492 3.496616 3.921928 10 C 3.676173 2.442950 1.345517 2.486991 3.781850 11 C 4.214640 3.778859 2.485638 1.344450 2.439224 12 H 3.440619 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469464 2.134175 14 H 4.872681 4.661457 3.486330 2.138100 2.698013 15 O 5.042852 4.409130 3.367919 3.119055 4.060865 16 S 4.984317 4.100496 3.240268 3.614631 4.672989 17 O 5.999708 4.924252 4.063158 4.682518 5.890646 18 H 4.920370 4.223752 2.776124 2.145273 3.452277 19 H 4.047282 2.704869 2.139707 3.487742 4.665894 6 7 8 9 10 6 C 0.000000 7 H 4.925942 0.000000 8 H 2.183171 5.562496 0.000000 9 H 3.442451 3.718450 2.492399 0.000000 10 C 4.221434 1.080482 4.574263 2.639439 0.000000 11 C 3.673320 2.710990 5.301816 4.657317 2.942527 12 H 2.130651 4.930865 4.305165 5.012478 4.658935 13 H 1.088352 6.008939 2.457891 4.305869 5.307580 14 H 4.040236 3.735432 5.931805 5.612013 4.023514 15 O 4.891015 3.195582 5.986110 4.978211 3.367123 16 S 5.238108 2.889574 5.824264 4.369003 2.889866 17 O 6.433346 3.064018 6.791238 4.940133 3.259377 18 H 4.602464 2.098602 6.004487 4.929162 2.705488 19 H 4.882240 1.795857 4.767960 2.441294 1.080487 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570898 2.494530 0.000000 14 H 1.081108 2.430638 4.760106 0.000000 15 O 2.822828 4.416032 5.766700 3.314396 0.000000 16 S 3.640232 5.283440 6.185543 4.393244 1.412380 17 O 4.600555 6.544587 7.427763 5.409688 2.604763 18 H 1.080832 3.714411 5.561342 1.799409 2.686974 19 H 4.022852 5.615156 5.940628 5.103736 4.100015 16 17 18 19 16 S 0.000000 17 O 1.411782 0.000000 18 H 3.349175 4.031927 0.000000 19 H 3.283605 3.310226 3.728412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427008 0.6173956 0.5509206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9732450672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114112874347E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069549 -0.000070562 -0.000161255 2 6 -0.000017119 0.000041075 -0.000002471 3 6 0.000239693 0.000109774 0.000235896 4 6 0.000406917 0.000077895 0.000288590 5 6 0.000392676 -0.000060934 0.000183169 6 6 0.000139411 -0.000111984 -0.000030555 7 1 0.000037286 0.000024374 0.000042622 8 1 -0.000028309 -0.000004301 -0.000027527 9 1 -0.000014423 0.000009593 -0.000005491 10 6 0.000321376 0.000213947 0.000439891 11 6 0.000615560 0.000140492 0.000472216 12 1 0.000047544 -0.000012789 0.000024751 13 1 0.000007885 -0.000017225 -0.000009083 14 1 0.000065736 0.000004586 0.000051100 15 8 -0.001056413 0.000155686 -0.000532341 16 16 -0.001222761 0.000063591 -0.000892795 17 8 0.000060412 -0.000603617 -0.000165538 18 1 0.000054844 0.000019091 0.000047531 19 1 0.000019234 0.000021309 0.000041289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222761 RMS 0.000317503 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007081307 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.92261 # 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 2.745467 -1.168035 -0.503088 2 6 0 1.623187 -1.550931 0.136411 3 6 0 0.713996 -0.580696 0.769945 4 6 0 1.069530 0.857547 0.651246 5 6 0 2.312417 1.188767 -0.064955 6 6 0 3.100926 0.241611 -0.608529 7 1 0 -1.065298 -0.359776 1.949086 8 1 0 3.422224 -1.888993 -0.960215 9 1 0 1.347978 -2.601800 0.223722 10 6 0 -0.388726 -1.008113 1.411244 11 6 0 0.298295 1.840792 1.146894 12 1 0 2.561120 2.248240 -0.137791 13 1 0 4.018578 0.488715 -1.138994 14 1 0 0.535507 2.890400 1.043192 15 8 0 -1.710981 1.208222 -0.780210 16 16 0 -2.133412 -0.138668 -0.749206 17 8 0 -3.233904 -0.821913 -0.188545 18 1 0 -0.633361 1.673646 1.668684 19 1 0 -0.659776 -2.050365 1.498657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871278 2.524354 1.486283 0.000000 5 C 2.435981 2.832231 2.526462 1.472216 0.000000 6 C 1.457590 2.439642 2.876424 2.468396 1.346968 7 H 4.603083 3.454359 2.145941 2.779164 4.226500 8 H 1.089378 2.133871 3.469812 3.959224 3.392015 9 H 2.130003 1.089811 2.187499 3.496769 3.921973 10 C 3.676060 2.442877 1.345342 2.486925 3.781749 11 C 4.214752 3.778916 2.485659 1.344337 2.439345 12 H 3.440692 3.922832 3.498390 2.186652 1.090707 13 H 2.184035 3.394807 3.963327 3.469566 2.134156 14 H 4.872966 4.661623 3.486407 2.138058 2.698325 15 O 5.057997 4.423777 3.388765 3.146948 4.086527 16 S 4.992357 4.109847 3.257444 3.634906 4.689955 17 O 5.997634 4.922235 4.069742 4.695250 5.900829 18 H 4.920185 4.223478 2.775817 2.145002 3.452278 19 H 4.047366 2.705008 2.139671 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.925493 0.000000 8 H 2.183206 5.562408 0.000000 9 H 3.442449 3.718528 2.492448 0.000000 10 C 4.221252 1.080446 4.574179 2.639354 0.000000 11 C 3.673368 2.710239 5.301899 4.657328 2.942471 12 H 2.130621 4.930285 4.305180 5.012514 4.658856 13 H 1.088366 6.008492 2.457864 4.305855 5.307405 14 H 4.040500 3.734550 5.932063 5.612121 4.023440 15 O 4.911035 3.213188 5.997911 4.988124 3.385702 16 S 5.250018 2.910418 5.828657 4.374206 2.909881 17 O 6.437200 3.079916 6.785143 4.932707 3.269408 18 H 4.602317 2.097617 6.004271 4.928799 2.705171 19 H 4.882239 1.795947 4.768103 2.441436 1.080462 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.081065 2.431090 4.760443 0.000000 15 O 2.855007 4.443556 5.785696 3.346823 0.000000 16 S 3.664239 5.301866 6.196170 4.417133 1.411921 17 O 4.620586 6.558255 7.430989 5.432025 2.605918 18 H 1.080826 3.714595 5.561264 1.799439 2.715689 19 H 4.022777 5.615170 5.940633 5.103656 4.112987 16 17 18 19 16 S 0.000000 17 O 1.411470 0.000000 18 H 3.373548 4.054619 0.000000 19 H 3.298344 3.313892 3.727984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333015 0.6140783 0.5488020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6259998086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115634475851E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063674 -0.000066130 -0.000143356 2 6 -0.000018567 0.000039279 -0.000001615 3 6 0.000221650 0.000102806 0.000216906 4 6 0.000379213 0.000072773 0.000266696 5 6 0.000364983 -0.000058979 0.000165732 6 6 0.000131197 -0.000106388 -0.000025021 7 1 0.000035227 0.000022505 0.000039885 8 1 -0.000026254 -0.000003849 -0.000024394 9 1 -0.000013798 0.000009442 -0.000005079 10 6 0.000295429 0.000201206 0.000401664 11 6 0.000576364 0.000129250 0.000436339 12 1 0.000044057 -0.000012323 0.000022164 13 1 0.000007502 -0.000016336 -0.000007923 14 1 0.000061254 0.000004059 0.000046489 15 8 -0.001000187 0.000147726 -0.000482163 16 16 -0.001138676 0.000057610 -0.000831084 17 8 0.000074985 -0.000560616 -0.000157023 18 1 0.000052107 0.000017770 0.000044594 19 1 0.000017186 0.000020196 0.000037190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138676 RMS 0.000295888 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 42 Maximum DWI gradient std dev = 0.007535176 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.19184 # 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 2.744113 -1.169584 -0.506165 2 6 0 1.622816 -1.550218 0.136324 3 6 0 0.718632 -0.578416 0.774733 4 6 0 1.077750 0.859137 0.657010 5 6 0 2.320223 1.187714 -0.061308 6 6 0 3.104018 0.239166 -0.609196 7 1 0 -1.056834 -0.353629 1.958331 8 1 0 3.416875 -1.891645 -0.967383 9 1 0 1.344447 -2.600375 0.222273 10 6 0 -0.382314 -1.003747 1.420122 11 6 0 0.310834 1.843676 1.156502 12 1 0 2.572504 2.246470 -0.132071 13 1 0 4.021181 0.484383 -1.141408 14 1 0 0.551360 2.892724 1.055215 15 8 0 -1.727351 1.210787 -0.788010 16 16 0 -2.142332 -0.137953 -0.756196 17 8 0 -3.233389 -0.831665 -0.190704 18 1 0 -0.620339 1.678105 1.679642 19 1 0 -0.655581 -2.045356 1.508006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468350 1.472927 0.000000 4 C 2.871489 2.524519 1.486398 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468482 1.346945 7 H 4.602904 3.454281 2.145626 2.778612 4.226014 8 H 1.089359 2.133867 3.469878 3.959413 3.392060 9 H 2.129989 1.089820 2.187504 3.496905 3.922012 10 C 3.675954 2.442809 1.345183 2.486858 3.781646 11 C 4.214860 3.778965 2.485674 1.344236 2.439466 12 H 3.440758 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394754 3.963327 3.469659 2.134139 14 H 4.873234 4.661771 3.486468 2.138020 2.698621 15 O 5.073421 4.438599 3.409728 3.174954 4.112358 16 S 5.000412 4.119153 3.274578 3.655170 4.706874 17 O 5.995351 4.919958 4.076110 4.707796 5.910774 18 H 4.920023 4.223226 2.775534 2.144759 3.452289 19 H 4.047442 2.705137 2.139642 3.487794 4.665930 6 7 8 9 10 6 C 0.000000 7 H 4.925068 0.000000 8 H 2.183239 5.562316 0.000000 9 H 3.442445 3.718590 2.492497 0.000000 10 C 4.221076 1.080416 4.574099 2.639274 0.000000 11 C 3.673421 2.709537 5.301981 4.657330 2.942408 12 H 2.130592 4.929745 4.305194 5.012543 4.658773 13 H 1.088379 6.008068 2.457840 4.305841 5.307234 14 H 4.040754 3.733726 5.932306 5.612211 4.023356 15 O 4.931344 3.231003 6.010018 4.998157 3.404282 16 S 5.261940 2.931463 5.833079 4.379332 2.929782 17 O 6.440849 3.095846 6.778849 4.924983 3.279177 18 H 4.602191 2.096697 6.004078 4.928458 2.704873 19 H 4.882230 1.796034 4.768236 2.441570 1.080439 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.081024 2.431525 4.760768 0.000000 15 O 2.887191 4.471202 5.805013 3.379188 0.000000 16 S 3.688264 5.320214 6.206817 4.440967 1.411497 17 O 4.640466 6.571662 7.434016 5.454146 2.607017 18 H 1.080820 3.714780 5.561205 1.799469 2.744661 19 H 4.022696 5.615172 5.940629 5.103564 4.125876 16 17 18 19 16 S 0.000000 17 O 1.411178 0.000000 18 H 3.398210 4.077397 0.000000 19 H 3.312888 3.317191 3.727581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240584 0.6107931 0.5466831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2825946395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117051967040E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058514 -0.000062009 -0.000127642 2 6 -0.000018965 0.000037268 0.000000078 3 6 0.000205571 0.000095698 0.000200683 4 6 0.000353193 0.000067602 0.000246736 5 6 0.000338717 -0.000057069 0.000149755 6 6 0.000122583 -0.000100802 -0.000021091 7 1 0.000033372 0.000020690 0.000037412 8 1 -0.000024397 -0.000003416 -0.000021650 9 1 -0.000013068 0.000009223 -0.000004555 10 6 0.000273040 0.000188386 0.000369082 11 6 0.000538825 0.000118396 0.000402871 12 1 0.000040762 -0.000011843 0.000019817 13 1 0.000006995 -0.000015449 -0.000007026 14 1 0.000056990 0.000003555 0.000042278 15 8 -0.000945992 0.000140111 -0.000436026 16 16 -0.001062566 0.000053940 -0.000776468 17 8 0.000088553 -0.000519815 -0.000149647 18 1 0.000049366 0.000016461 0.000041614 19 1 0.000015535 0.000019073 0.000033779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062566 RMS 0.000276068 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008067164 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.46108 # 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 2.742779 -1.171146 -0.509112 2 6 0 1.622419 -1.549501 0.136281 3 6 0 0.723258 -0.576135 0.779498 4 6 0 1.085975 0.860695 0.662721 5 6 0 2.327988 1.186622 -0.057765 6 6 0 3.107116 0.236680 -0.609829 7 1 0 -1.048279 -0.347525 1.967712 8 1 0 3.411577 -1.894312 -0.974302 9 1 0 1.340872 -2.598929 0.220884 10 6 0 -0.375947 -0.999376 1.428914 11 6 0 0.323379 1.846531 1.166015 12 1 0 2.583805 2.244645 -0.126574 13 1 0 4.023798 0.479998 -1.143764 14 1 0 0.567160 2.895001 1.066958 15 8 0 -1.743934 1.213442 -0.795575 16 16 0 -2.151237 -0.137213 -0.763238 17 8 0 -3.232624 -0.841441 -0.192876 18 1 0 -0.607191 1.682561 1.690719 19 1 0 -0.651493 -2.040333 1.517160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468404 1.472976 0.000000 4 C 2.871684 2.524669 1.486499 0.000000 5 C 2.436152 2.832287 2.526556 1.472388 0.000000 6 C 1.457690 2.439560 2.876401 2.468561 1.346925 7 H 4.602731 3.454202 2.145334 2.778099 4.225558 8 H 1.089339 2.133864 3.469937 3.959587 3.392103 9 H 2.129977 1.089828 2.187508 3.497025 3.922046 10 C 3.675854 2.442745 1.345037 2.486791 3.781543 11 C 4.214964 3.779006 2.485681 1.344147 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184048 3.394702 3.963322 3.469744 2.134124 14 H 4.873486 4.661902 3.486515 2.137985 2.698903 15 O 5.089098 4.453599 3.430813 3.203037 4.138313 16 S 5.008493 4.128459 3.291718 3.675421 4.723737 17 O 5.992843 4.917432 4.082267 4.720128 5.920448 18 H 4.919878 4.222992 2.775270 2.144540 3.452308 19 H 4.047511 2.705257 2.139617 3.487810 4.665934 6 7 8 9 10 6 C 0.000000 7 H 4.924665 0.000000 8 H 2.183269 5.562221 0.000000 9 H 3.442439 3.718638 2.492544 0.000000 10 C 4.220905 1.080391 4.574024 2.639199 0.000000 11 C 3.673477 2.708882 5.302059 4.657325 2.942339 12 H 2.130566 4.929240 4.305208 5.012566 4.658685 13 H 1.088391 6.007665 2.457819 4.305827 5.307068 14 H 4.040998 3.732958 5.932535 5.612284 4.023262 15 O 4.951894 3.249048 6.022406 5.008332 3.422909 16 S 5.273861 2.952768 5.837538 4.384446 2.949663 17 O 6.444262 3.111826 6.772339 4.916994 3.288731 18 H 4.602083 2.095837 6.003903 4.928135 2.704589 19 H 4.882214 1.796117 4.768358 2.441695 1.080418 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080986 2.431941 4.761080 0.000000 15 O 2.919319 4.498918 5.824595 3.411426 0.000000 16 S 3.712275 5.338466 6.217460 4.464709 1.411103 17 O 4.660144 6.584768 7.436804 5.475997 2.608062 18 H 1.080815 3.714963 5.561161 1.799497 2.773791 19 H 4.022610 5.615163 5.940616 5.103461 4.138747 16 17 18 19 16 S 0.000000 17 O 1.410903 0.000000 18 H 3.423092 4.100173 0.000000 19 H 3.327359 3.320212 3.727201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149504 0.6075404 0.5445664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9429955102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118373251163E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053993 -0.000058186 -0.000113860 2 6 -0.000018501 0.000035069 0.000002387 3 6 0.000191255 0.000088459 0.000186872 4 6 0.000328732 0.000062394 0.000228410 5 6 0.000313870 -0.000055231 0.000135139 6 6 0.000113743 -0.000095263 -0.000018408 7 1 0.000031722 0.000018931 0.000035216 8 1 -0.000022725 -0.000002997 -0.000019244 9 1 -0.000012261 0.000008938 -0.000003948 10 6 0.000253871 0.000175554 0.000341458 11 6 0.000502680 0.000108004 0.000371277 12 1 0.000037657 -0.000011363 0.000017695 13 1 0.000006397 -0.000014565 -0.000006338 14 1 0.000052902 0.000003089 0.000038380 15 8 -0.000893780 0.000132937 -0.000393199 16 16 -0.000993596 0.000052172 -0.000727994 17 8 0.000101188 -0.000481060 -0.000143426 18 1 0.000046610 0.000015181 0.000038614 19 1 0.000014231 0.000017934 0.000030969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993596 RMS 0.000257838 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008690571 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.73032 # 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 2.741462 -1.172722 -0.511939 2 6 0 1.622013 -1.548789 0.136302 3 6 0 0.727886 -0.573870 0.784268 4 6 0 1.094193 0.862212 0.668382 5 6 0 2.335696 1.185491 -0.054328 6 6 0 3.110201 0.234160 -0.610448 7 1 0 -1.039610 -0.341485 1.977266 8 1 0 3.406324 -1.896988 -0.980997 9 1 0 1.337287 -2.597473 0.219592 10 6 0 -0.369587 -0.995024 1.437679 11 6 0 0.335898 1.849345 1.175408 12 1 0 2.595003 2.242769 -0.121298 13 1 0 4.026398 0.475570 -1.146100 14 1 0 0.582863 2.897223 1.078397 15 8 0 -1.760707 1.216191 -0.802885 16 16 0 -2.160139 -0.136426 -0.770357 17 8 0 -3.231598 -0.851228 -0.195070 18 1 0 -0.593970 1.686993 1.701848 19 1 0 -0.647453 -2.035321 1.526205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871865 2.524803 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468632 1.346907 7 H 4.602564 3.454123 2.145062 2.777621 4.225130 8 H 1.089321 2.133862 3.469990 3.959746 3.392143 9 H 2.129967 1.089837 2.187509 3.497132 3.922075 10 C 3.675760 2.442684 1.344903 2.486724 3.781440 11 C 4.215064 3.779041 2.485683 1.344068 2.439702 12 H 3.440876 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469822 2.134110 14 H 4.873722 4.662017 3.486550 2.137952 2.699170 15 O 5.105006 4.468779 3.452025 3.231158 4.164349 16 S 5.016611 4.137810 3.308914 3.695663 4.740538 17 O 5.990092 4.914665 4.088220 4.732218 5.929823 18 H 4.919748 4.222771 2.775024 2.144343 3.452333 19 H 4.047573 2.705368 2.139595 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 4.924283 0.000000 8 H 2.183297 5.562125 0.000000 9 H 3.442431 3.718674 2.492590 0.000000 10 C 4.220739 1.080369 4.573952 2.639128 0.000000 11 C 3.673535 2.708271 5.302133 4.657312 2.942266 12 H 2.130542 4.928768 4.305220 5.012585 4.658595 13 H 1.088402 6.007282 2.457801 4.305813 5.306906 14 H 4.041230 3.732240 5.932748 5.612343 4.023162 15 O 4.972642 3.267350 6.035049 5.018672 3.441629 16 S 5.285773 2.974402 5.842043 4.389618 2.969627 17 O 6.447404 3.127890 6.765597 4.908770 3.298128 18 H 4.601990 2.095035 6.003743 4.927828 2.704320 19 H 4.882191 1.796197 4.768470 2.441812 1.080400 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080949 2.432341 4.761378 0.000000 15 O 2.951318 4.526658 5.844391 3.443460 0.000000 16 S 3.736239 5.356605 6.228079 4.488316 1.410737 17 O 4.679565 6.597540 7.439312 5.497519 2.609057 18 H 1.080810 3.715144 5.561129 1.799523 2.802966 19 H 4.022520 5.615144 5.940595 5.103352 4.151666 16 17 18 19 16 S 0.000000 17 O 1.410645 0.000000 18 H 3.448121 4.122857 0.000000 19 H 3.341889 3.323052 3.726840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059571 0.6043203 0.5424543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6071454106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119605387127E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050022 -0.000054653 -0.000101775 2 6 -0.000017354 0.000032706 0.000005127 3 6 0.000178503 0.000081137 0.000175134 4 6 0.000305732 0.000057144 0.000211458 5 6 0.000290428 -0.000053485 0.000121794 6 6 0.000104861 -0.000089813 -0.000016667 7 1 0.000030261 0.000017230 0.000033279 8 1 -0.000021223 -0.000002590 -0.000017130 9 1 -0.000011406 0.000008598 -0.000003289 10 6 0.000237632 0.000162778 0.000318209 11 6 0.000467757 0.000098143 0.000341178 12 1 0.000034733 -0.000010888 0.000015782 13 1 0.000005744 -0.000013693 -0.000005809 14 1 0.000048977 0.000002673 0.000034739 15 8 -0.000843561 0.000126265 -0.000353168 16 16 -0.000931113 0.000051977 -0.000684793 17 8 0.000112982 -0.000444255 -0.000138361 18 1 0.000043831 0.000013947 0.000035608 19 1 0.000013237 0.000016780 0.000028683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931113 RMS 0.000241043 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009412875 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.99956 # 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 2.740158 -1.174311 -0.514656 2 6 0 1.621615 -1.548094 0.136406 3 6 0 0.732533 -0.571637 0.789072 4 6 0 1.102391 0.863679 0.673990 5 6 0 2.343333 1.184318 -0.050998 6 6 0 3.113255 0.231607 -0.611068 7 1 0 -1.030799 -0.335536 1.987037 8 1 0 3.401109 -1.899670 -0.987496 9 1 0 1.333726 -2.596022 0.218430 10 6 0 -0.363195 -0.990717 1.446479 11 6 0 0.348351 1.852105 1.184645 12 1 0 2.606076 2.240844 -0.116241 13 1 0 4.028955 0.471112 -1.148446 14 1 0 0.598420 2.899381 1.089494 15 8 0 -1.777649 1.219040 -0.809914 16 16 0 -2.169050 -0.135573 -0.777575 17 8 0 -3.230295 -0.861018 -0.197299 18 1 0 -0.580733 1.691380 1.712953 19 1 0 -0.643398 -2.030350 1.535234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872032 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457773 2.439476 2.876357 2.468697 1.346891 7 H 4.602404 3.454045 2.144809 2.777176 4.224726 8 H 1.089302 2.133861 3.470038 3.959892 3.392182 9 H 2.129959 1.089845 2.187509 3.497225 3.922100 10 C 3.675671 2.442627 1.344779 2.486657 3.781337 11 C 4.215158 3.779068 2.485679 1.343997 2.439817 12 H 3.440929 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469894 2.134099 14 H 4.873941 4.662117 3.486575 2.137922 2.699423 15 O 5.121122 4.484144 3.473370 3.259277 4.190425 16 S 5.024780 4.147253 3.326217 3.715894 4.757271 17 O 5.987084 4.911666 4.093980 4.744037 5.938866 18 H 4.919629 4.222562 2.774793 2.144164 3.452362 19 H 4.047629 2.705471 2.139577 3.487825 4.665918 6 7 8 9 10 6 C 0.000000 7 H 4.923920 0.000000 8 H 2.183324 5.562029 0.000000 9 H 3.442423 3.718702 2.492636 0.000000 10 C 4.220578 1.080352 4.573884 2.639062 0.000000 11 C 3.673594 2.707704 5.302201 4.657291 2.942191 12 H 2.130520 4.928323 4.305231 5.012599 4.658503 13 H 1.088413 6.006916 2.457784 4.305800 5.306746 14 H 4.041451 3.731571 5.932946 5.612386 4.023059 15 O 4.993546 3.285944 6.047927 5.029199 3.460494 16 S 5.297668 2.996445 5.846603 4.394914 2.989782 17 O 6.450245 3.144080 6.758604 4.900342 3.307430 18 H 4.601909 2.094295 6.003594 4.927532 2.704067 19 H 4.882162 1.796274 4.768572 2.441921 1.080384 11 12 13 14 15 11 C 0.000000 12 H 2.634529 0.000000 13 H 4.571356 2.494390 0.000000 14 H 1.080914 2.432725 4.761664 0.000000 15 O 2.983105 4.554373 5.864355 3.475198 0.000000 16 S 3.760116 5.374620 6.238659 4.511737 1.410396 17 O 4.698671 6.609943 7.441503 5.518649 2.610003 18 H 1.080805 3.715322 5.561105 1.799547 2.832062 19 H 4.022429 5.615118 5.940567 5.103239 4.164707 16 17 18 19 16 S 0.000000 17 O 1.410402 0.000000 18 H 3.473217 4.145356 0.000000 19 H 3.356618 3.325815 3.726498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970587 0.6011327 0.5403487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2749773762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120754828774E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-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 -0.000046504 -0.000051408 -0.000091146 2 6 -0.000015690 0.000030218 0.000008113 3 6 0.000167134 0.000073759 0.000165178 4 6 0.000284100 0.000051872 0.000195640 5 6 0.000268369 -0.000051840 0.000109615 6 6 0.000096121 -0.000084508 -0.000015581 7 1 0.000028994 0.000015589 0.000031596 8 1 -0.000019874 -0.000002196 -0.000015271 9 1 -0.000010528 0.000008209 -0.000002612 10 6 0.000224054 0.000150138 0.000298789 11 6 0.000433982 0.000088872 0.000312366 12 1 0.000031993 -0.000010425 0.000014062 13 1 0.000005064 -0.000012840 -0.000005393 14 1 0.000045192 0.000002320 0.000031304 15 8 -0.000795428 0.000120142 -0.000315602 16 16 -0.000874556 0.000053034 -0.000646102 17 8 0.000124020 -0.000409315 -0.000134442 18 1 0.000041040 0.000012768 0.000032633 19 1 0.000012517 0.000015610 0.000026855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874556 RMS 0.000225568 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010247057 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.26879 # 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 2.738864 -1.175915 -0.517274 2 6 0 1.621241 -1.547423 0.136610 3 6 0 0.737213 -0.569452 0.793935 4 6 0 1.110555 0.865087 0.679542 5 6 0 2.350885 1.183103 -0.047776 6 6 0 3.116263 0.229027 -0.611705 7 1 0 -1.021811 -0.329705 1.997078 8 1 0 3.395927 -1.902353 -0.993821 9 1 0 1.330218 -2.594587 0.217425 10 6 0 -0.356726 -0.986480 1.455380 11 6 0 0.360699 1.854799 1.193687 12 1 0 2.617007 2.238869 -0.111398 13 1 0 4.031446 0.466632 -1.150824 14 1 0 0.613773 2.901468 1.100199 15 8 0 -1.794739 1.221997 -0.816635 16 16 0 -2.177980 -0.134631 -0.784916 17 8 0 -3.228702 -0.870800 -0.199577 18 1 0 -0.567543 1.695705 1.723957 19 1 0 -0.639262 -2.025449 1.544341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872185 2.525031 1.486732 0.000000 5 C 2.436374 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439435 2.876330 2.468756 1.346877 7 H 4.602251 3.453969 2.144573 2.776762 4.224345 8 H 1.089284 2.133860 3.470080 3.960025 3.392219 9 H 2.129953 1.089853 2.187508 3.497306 3.922121 10 C 3.675586 2.442573 1.344665 2.486592 3.781233 11 C 4.215244 3.779086 2.485670 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394554 3.963273 3.469959 2.134088 14 H 4.874144 4.662202 3.486592 2.137894 2.699663 15 O 5.137427 4.499698 3.494854 3.287349 4.216498 16 S 5.033017 4.156834 3.343679 3.736112 4.773930 17 O 5.983801 4.908440 4.099555 4.755555 5.947550 18 H 4.919517 4.222360 2.774575 2.144001 3.452394 19 H 4.047678 2.705566 2.139560 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 4.923574 0.000000 8 H 2.183348 5.561933 0.000000 9 H 3.442414 3.718722 2.492681 0.000000 10 C 4.220420 1.080337 4.573818 2.639000 0.000000 11 C 3.673650 2.707180 5.302263 4.657263 2.942116 12 H 2.130499 4.927903 4.305242 5.012609 4.658407 13 H 1.088424 6.006566 2.457768 4.305787 5.306589 14 H 4.041659 3.730952 5.933127 5.612416 4.022954 15 O 5.014571 3.304872 6.061021 5.039936 3.479555 16 S 5.309544 3.018984 5.851233 4.400401 3.010238 17 O 6.452755 3.160450 6.751343 4.891736 3.316701 18 H 4.601835 2.093618 6.003452 4.927245 2.703829 19 H 4.882126 1.796347 4.768665 2.442023 1.080368 11 12 13 14 15 11 C 0.000000 12 H 2.634707 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080881 2.433095 4.761934 0.000000 15 O 3.014589 4.582018 5.884445 3.506537 0.000000 16 S 3.783859 5.392497 6.249190 4.534913 1.410077 17 O 4.717401 6.621943 7.443343 5.539317 2.610902 18 H 1.080801 3.715496 5.561087 1.799569 2.860947 19 H 4.022338 5.615083 5.940530 5.103123 4.177947 16 17 18 19 16 S 0.000000 17 O 1.410172 0.000000 18 H 3.498296 4.167577 0.000000 19 H 3.371689 3.328613 3.726176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882375 0.5979779 0.5382514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9464255223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121827623202E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043360 -0.000048444 -0.000081777 2 6 -0.000013660 0.000027635 0.000011193 3 6 0.000156967 0.000066365 0.000156748 4 6 0.000263788 0.000046612 0.000180817 5 6 0.000247677 -0.000050294 0.000098522 6 6 0.000087669 -0.000079404 -0.000014945 7 1 0.000027917 0.000014006 0.000030148 8 1 -0.000018660 -0.000001819 -0.000013630 9 1 -0.000009647 0.000007782 -0.000001940 10 6 0.000212899 0.000137724 0.000282709 11 6 0.000401336 0.000080231 0.000284704 12 1 0.000029428 -0.000009970 0.000012515 13 1 0.000004388 -0.000012013 -0.000005055 14 1 0.000041554 0.000002035 0.000028057 15 8 -0.000749512 0.000114581 -0.000280327 16 16 -0.000823447 0.000055087 -0.000611245 17 8 0.000134375 -0.000376196 -0.000131634 18 1 0.000038250 0.000011656 0.000029718 19 1 0.000012039 0.000014428 0.000025421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823447 RMS 0.000211330 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011202280 at pt 95 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.53803 # 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 2.737581 -1.177534 -0.519800 2 6 0 1.620906 -1.546789 0.136927 3 6 0 0.741940 -0.567332 0.798883 4 6 0 1.118669 0.866425 0.685029 5 6 0 2.358337 1.181843 -0.044664 6 6 0 3.119212 0.226423 -0.612366 7 1 0 -1.012605 -0.324020 2.007445 8 1 0 3.390774 -1.905033 -0.999992 9 1 0 1.326791 -2.593185 0.216601 10 6 0 -0.350136 -0.982343 1.464447 11 6 0 0.372895 1.857417 1.202489 12 1 0 2.627775 2.236846 -0.106766 13 1 0 4.033854 0.462141 -1.153250 14 1 0 0.628862 2.903477 1.110456 15 8 0 -1.811956 1.225071 -0.823017 16 16 0 -2.186942 -0.133578 -0.792398 17 8 0 -3.226804 -0.880567 -0.201921 18 1 0 -0.554464 1.699949 1.734776 19 1 0 -0.634973 -2.020650 1.553621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468573 1.473127 0.000000 4 C 2.872327 2.525126 1.486791 0.000000 5 C 2.436440 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439394 2.876299 2.468808 1.346865 7 H 4.602103 3.453894 2.144353 2.776377 4.223982 8 H 1.089267 2.133860 3.470119 3.960145 3.392254 9 H 2.129949 1.089860 2.187506 3.497376 3.922140 10 C 3.675504 2.442522 1.344558 2.486528 3.781129 11 C 4.215323 3.779097 2.485659 1.343878 2.440035 12 H 3.441024 3.922890 3.498569 2.186869 1.090635 13 H 2.184060 3.394507 3.963248 3.470018 2.134078 14 H 4.874329 4.662272 3.486600 2.137868 2.699891 15 O 5.153905 4.515445 3.516483 3.315327 4.242528 16 S 5.041337 4.166596 3.361348 3.756309 4.790511 17 O 5.980228 4.904994 4.104955 4.766739 5.955843 18 H 4.919409 4.222164 2.774369 2.143852 3.452427 19 H 4.047720 2.705653 2.139544 3.487823 4.665874 6 7 8 9 10 6 C 0.000000 7 H 4.923242 0.000000 8 H 2.183370 5.561837 0.000000 9 H 3.442404 3.718737 2.492725 0.000000 10 C 4.220266 1.080325 4.573754 2.638942 0.000000 11 C 3.673704 2.706701 5.302316 4.657225 2.942045 12 H 2.130480 4.927503 4.305251 5.012616 4.658308 13 H 1.088433 6.006229 2.457754 4.305775 5.306433 14 H 4.041854 3.730381 5.933290 5.612431 4.022852 15 O 5.035682 3.324178 6.074313 5.050903 3.498869 16 S 5.321399 3.042113 5.855943 4.406139 3.031106 17 O 6.454907 3.177061 6.743797 4.882976 3.326013 18 H 4.601767 2.093010 6.003313 4.926964 2.703612 19 H 4.882084 1.796417 4.768747 2.442118 1.080355 11 12 13 14 15 11 C 0.000000 12 H 2.634881 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080848 2.433451 4.762191 0.000000 15 O 3.045671 4.609546 5.904626 3.537365 0.000000 16 S 3.807413 5.410221 6.259664 4.557774 1.409780 17 O 4.735690 6.633507 7.444801 5.559450 2.611756 18 H 1.080796 3.715667 5.561072 1.799588 2.889481 19 H 4.022249 5.615040 5.940484 5.103009 4.191467 16 17 18 19 16 S 0.000000 17 O 1.409954 0.000000 18 H 3.523267 4.189423 0.000000 19 H 3.387248 3.331562 3.725876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794777 0.5948563 0.5361642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6214396505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122829559440E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040528 -0.000045772 -0.000073486 2 6 -0.000011378 0.000024987 0.000014238 3 6 0.000147842 0.000059007 0.000149640 4 6 0.000244735 0.000041400 0.000166860 5 6 0.000228336 -0.000048846 0.000088428 6 6 0.000079631 -0.000074541 -0.000014577 7 1 0.000027019 0.000012487 0.000028904 8 1 -0.000017565 -0.000001460 -0.000012179 9 1 -0.000008784 0.000007329 -0.000001297 10 6 0.000203944 0.000125625 0.000269505 11 6 0.000369872 0.000072245 0.000258180 12 1 0.000027037 -0.000009528 0.000011133 13 1 0.000003737 -0.000011219 -0.000004765 14 1 0.000038059 0.000001819 0.000024981 15 8 -0.000705983 0.000109569 -0.000247281 16 16 -0.000777343 0.000057900 -0.000579626 17 8 0.000144111 -0.000344863 -0.000129888 18 1 0.000035486 0.000010617 0.000026900 19 1 0.000011770 0.000013243 0.000024330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777343 RMS 0.000198266 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012290979 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.80726 # 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 2.736308 -1.179171 -0.522239 2 6 0 1.620626 -1.546202 0.137371 3 6 0 0.746728 -0.565294 0.803938 4 6 0 1.126715 0.867684 0.690443 5 6 0 2.365675 1.180537 -0.041663 6 6 0 3.122093 0.223796 -0.613060 7 1 0 -1.003142 -0.318513 2.018197 8 1 0 3.385650 -1.907707 -1.006029 9 1 0 1.323471 -2.591828 0.215975 10 6 0 -0.343377 -0.978333 1.473744 11 6 0 0.384891 1.859948 1.211001 12 1 0 2.638360 2.234775 -0.102343 13 1 0 4.036165 0.457648 -1.155731 14 1 0 0.643619 2.905404 1.120203 15 8 0 -1.829279 1.228273 -0.829028 16 16 0 -2.195945 -0.132393 -0.800037 17 8 0 -3.224588 -0.890307 -0.204348 18 1 0 -0.541561 1.704097 1.745330 19 1 0 -0.630462 -2.015986 1.563167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473156 0.000000 4 C 2.872456 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472711 0.000000 6 C 1.457873 2.439353 2.876266 2.468855 1.346855 7 H 4.601959 3.453822 2.144148 2.776019 4.223636 8 H 1.089249 2.133860 3.470153 3.960253 3.392286 9 H 2.129945 1.089868 2.187503 3.497435 3.922156 10 C 3.675425 2.442474 1.344459 2.486465 3.781024 11 C 4.215391 3.779098 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498572 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470070 2.134070 14 H 4.874496 4.662328 3.486603 2.137844 2.700106 15 O 5.170540 4.531389 3.538259 3.343160 4.268473 16 S 5.049755 4.176577 3.379269 3.776473 4.807004 17 O 5.976352 4.901334 4.110186 4.777554 5.963716 18 H 4.919301 4.221970 2.774174 2.143716 3.452460 19 H 4.047754 2.705732 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 4.922923 0.000000 8 H 2.183390 5.561742 0.000000 9 H 3.442394 3.718748 2.492769 0.000000 10 C 4.220113 1.080315 4.573692 2.638888 0.000000 11 C 3.673754 2.706269 5.302358 4.657179 2.941979 12 H 2.130462 4.927120 4.305259 5.012620 4.658205 13 H 1.088442 6.005902 2.457741 4.305763 5.306277 14 H 4.042036 3.729860 5.933434 5.612431 4.022756 15 O 5.056847 3.343911 6.087790 5.062117 3.518490 16 S 5.333231 3.065919 5.860748 4.412186 3.052490 17 O 6.456674 3.193976 6.735952 4.874083 3.335434 18 H 4.601701 2.092478 6.003173 4.926686 2.703417 19 H 4.882034 1.796484 4.768820 2.442207 1.080342 11 12 13 14 15 11 C 0.000000 12 H 2.635051 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080816 2.433794 4.762431 0.000000 15 O 3.076245 4.636908 5.924866 3.567561 0.000000 16 S 3.830719 5.427777 6.270076 4.580246 1.409502 17 O 4.753468 6.644600 7.445848 5.578968 2.612565 18 H 1.080791 3.715833 5.561058 1.799604 2.917524 19 H 4.022166 5.614988 5.940428 5.102899 4.205351 16 17 18 19 16 S 0.000000 17 O 1.409747 0.000000 18 H 3.548038 4.210797 0.000000 19 H 3.403438 3.334780 3.725601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707661 0.5917686 0.5340888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3000002110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123766261869E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-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 -0.000037947 -0.000043372 -0.000066129 2 6 -0.000008970 0.000022317 0.000017172 3 6 0.000139628 0.000051739 0.000143655 4 6 0.000226924 0.000036263 0.000153725 5 6 0.000210329 -0.000047486 0.000079274 6 6 0.000072102 -0.000069973 -0.000014354 7 1 0.000026299 0.000011034 0.000027846 8 1 -0.000016580 -0.000001123 -0.000010899 9 1 -0.000007949 0.000006858 -0.000000689 10 6 0.000196945 0.000113944 0.000258737 11 6 0.000339663 0.000064930 0.000232827 12 1 0.000024815 -0.000009096 0.000009892 13 1 0.000003126 -0.000010468 -0.000004511 14 1 0.000034720 0.000001668 0.000022074 15 8 -0.000665001 0.000105062 -0.000216479 16 16 -0.000735817 0.000061281 -0.000550715 17 8 0.000153270 -0.000315298 -0.000129137 18 1 0.000032764 0.000009656 0.000024194 19 1 0.000011679 0.000012064 0.000023515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735817 RMS 0.000186326 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013515590 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.07649 # 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 2.735046 -1.180827 -0.524597 2 6 0 1.620412 -1.545674 0.137949 3 6 0 0.751589 -0.563356 0.809119 4 6 0 1.134674 0.868854 0.695770 5 6 0 2.372884 1.179184 -0.038776 6 6 0 3.124896 0.221150 -0.613790 7 1 0 -0.993377 -0.313215 2.029392 8 1 0 3.380553 -1.910372 -1.011945 9 1 0 1.320279 -2.590530 0.215560 10 6 0 -0.336407 -0.974479 1.483331 11 6 0 0.396635 1.862382 1.219172 12 1 0 2.648742 2.232658 -0.098128 13 1 0 4.038369 0.453162 -1.158272 14 1 0 0.657975 2.907243 1.129374 15 8 0 -1.846688 1.231612 -0.834641 16 16 0 -2.204995 -0.131054 -0.807843 17 8 0 -3.222041 -0.900010 -0.206878 18 1 0 -0.528902 1.708133 1.755536 19 1 0 -0.625658 -2.011491 1.573067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872573 2.525282 1.486885 0.000000 5 C 2.436562 2.832366 2.526651 1.472761 0.000000 6 C 1.457901 2.439313 2.876230 2.468896 1.346845 7 H 4.601820 3.453752 2.143956 2.775687 4.223303 8 H 1.089231 2.133860 3.470184 3.960349 3.392317 9 H 2.129944 1.089875 2.187499 3.497483 3.922169 10 C 3.675347 2.442428 1.344367 2.486405 3.780917 11 C 4.215449 3.779089 2.485627 1.343782 2.440236 12 H 3.441105 3.922880 3.498569 2.186924 1.090610 13 H 2.184059 3.394415 3.963187 3.470118 2.134062 14 H 4.874644 4.662368 3.486601 2.137822 2.700310 15 O 5.187319 4.547530 3.560183 3.370796 4.294291 16 S 5.058286 4.186814 3.397476 3.796585 4.823397 17 O 5.972159 4.897462 4.115255 4.787965 5.971138 18 H 4.919192 4.221777 2.773992 2.143590 3.452492 19 H 4.047780 2.705804 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 4.922614 0.000000 8 H 2.183409 5.561646 0.000000 9 H 3.442384 3.718757 2.492812 0.000000 10 C 4.219960 1.080306 4.573630 2.638840 0.000000 11 C 3.673799 2.705885 5.302389 4.657122 2.941923 12 H 2.130445 4.926748 4.305266 5.012620 4.658096 13 H 1.088450 6.005581 2.457728 4.305751 5.306118 14 H 4.042204 3.729390 5.933557 5.612416 4.022667 15 O 5.078036 3.364122 6.101439 5.073596 3.538472 16 S 5.345039 3.090487 5.865662 4.418590 3.074486 17 O 6.458032 3.211258 6.727794 4.865078 3.345031 18 H 4.601637 2.092029 6.003030 4.926409 2.703250 19 H 4.881975 1.796550 4.768882 2.442290 1.080330 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 2.434128 4.762657 0.000000 15 O 3.106206 4.664058 5.945134 3.597003 0.000000 16 S 3.853707 5.445145 6.280423 4.602245 1.409241 17 O 4.770665 6.655188 7.446461 5.597791 2.613330 18 H 1.080786 3.715995 5.561042 1.799616 2.944937 19 H 4.022091 5.614926 5.940360 5.102795 4.219679 16 17 18 19 16 S 0.000000 17 O 1.409551 0.000000 18 H 3.572508 4.231605 0.000000 19 H 3.420393 3.338383 3.725354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620928 0.5887161 0.5320274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9821327695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124643224610E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035593 -0.000041253 -0.000059589 2 6 -0.000006514 0.000019658 0.000019927 3 6 0.000132161 0.000044627 0.000138645 4 6 0.000210313 0.000031256 0.000141364 5 6 0.000193635 -0.000046210 0.000071003 6 6 0.000065140 -0.000065727 -0.000014199 7 1 0.000025739 0.000009652 0.000026934 8 1 -0.000015687 -0.000000813 -0.000009758 9 1 -0.000007154 0.000006378 -0.000000129 10 6 0.000191669 0.000102782 0.000249964 11 6 0.000310821 0.000058271 0.000208713 12 1 0.000022762 -0.000008676 0.000008789 13 1 0.000002570 -0.000009760 -0.000004275 14 1 0.000031543 0.000001576 0.000019332 15 8 -0.000626707 0.000100987 -0.000187967 16 16 -0.000698431 0.000065052 -0.000524039 17 8 0.000161883 -0.000287478 -0.000129279 18 1 0.000030111 0.000008773 0.000021633 19 1 0.000011739 0.000010905 0.000022933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698431 RMS 0.000175460 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014881027 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.34571 # 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 2.733797 -1.182504 -0.526875 2 6 0 1.620275 -1.545215 0.138670 3 6 0 0.756535 -0.561535 0.814441 4 6 0 1.142524 0.869926 0.700995 5 6 0 2.379949 1.177780 -0.036004 6 6 0 3.127613 0.218486 -0.614555 7 1 0 -0.983274 -0.308157 2.041080 8 1 0 3.375487 -1.913025 -1.017751 9 1 0 1.317236 -2.589307 0.215365 10 6 0 -0.329185 -0.970810 1.493259 11 6 0 0.408076 1.864711 1.226950 12 1 0 2.658900 2.230496 -0.094117 13 1 0 4.040460 0.448690 -1.160868 14 1 0 0.671859 2.908991 1.137903 15 8 0 -1.864162 1.235099 -0.839831 16 16 0 -2.214098 -0.129542 -0.815820 17 8 0 -3.219150 -0.909663 -0.209530 18 1 0 -0.516553 1.712044 1.765318 19 1 0 -0.620496 -2.007198 1.583400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872679 2.525344 1.486923 0.000000 5 C 2.436617 2.832369 2.526647 1.472807 0.000000 6 C 1.457927 2.439274 2.876191 2.468932 1.346837 7 H 4.601684 3.453686 2.143777 2.775379 4.222979 8 H 1.089213 2.133861 3.470211 3.960433 3.392344 9 H 2.129944 1.089882 2.187495 3.497521 3.922179 10 C 3.675271 2.442386 1.344280 2.486347 3.780806 11 C 4.215495 3.779070 2.485610 1.343740 2.440329 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184058 3.394370 3.963151 3.470159 2.134054 14 H 4.874772 4.662393 3.486595 2.137802 2.700503 15 O 5.204226 4.563870 3.582256 3.398185 4.319942 16 S 5.066940 4.197332 3.415996 3.816619 4.839676 17 O 5.967641 4.893384 4.120168 4.797937 5.978080 18 H 4.919078 4.221582 2.773821 2.143474 3.452523 19 H 4.047797 2.705869 2.139498 3.487796 4.665750 6 7 8 9 10 6 C 0.000000 7 H 4.922311 0.000000 8 H 2.183426 5.561550 0.000000 9 H 3.442374 3.718766 2.492856 0.000000 10 C 4.219806 1.080300 4.573570 2.638797 0.000000 11 C 3.673837 2.705553 5.302405 4.657054 2.941879 12 H 2.130430 4.926384 4.305272 5.012618 4.657980 13 H 1.088458 6.005263 2.457716 4.305739 5.305956 14 H 4.042357 3.728972 5.933657 5.612385 4.022589 15 O 5.099222 3.384856 6.115248 5.085352 3.558861 16 S 5.356819 3.115881 5.870694 4.425393 3.097172 17 O 6.458961 3.228962 6.719315 4.855979 3.354866 18 H 4.601571 2.091671 6.002880 4.926130 2.703114 19 H 4.881905 1.796613 4.768934 2.442371 1.080318 11 12 13 14 15 11 C 0.000000 12 H 2.635379 0.000000 13 H 4.571761 2.494293 0.000000 14 H 1.080755 2.434452 4.762866 0.000000 15 O 3.135452 4.690948 5.965405 3.625569 0.000000 16 S 3.876306 5.462302 6.290700 4.623685 1.408998 17 O 4.787212 6.665237 7.446617 5.615839 2.614053 18 H 1.080780 3.716152 5.561024 1.799626 2.971587 19 H 4.022026 5.614851 5.940278 5.102701 4.234529 16 17 18 19 16 S 0.000000 17 O 1.409364 0.000000 18 H 3.596578 4.251753 0.000000 19 H 3.438228 3.342482 3.725139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534520 0.5857007 0.5299820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6679193664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125465789725E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033434 -0.000039392 -0.000053743 2 6 -0.000004090 0.000017043 0.000022468 3 6 0.000125319 0.000037729 0.000134454 4 6 0.000194877 0.000026416 0.000129800 5 6 0.000178211 -0.000045007 0.000063534 6 6 0.000058786 -0.000061827 -0.000014041 7 1 0.000025322 0.000008348 0.000026140 8 1 -0.000014880 -0.000000530 -0.000008747 9 1 -0.000006409 0.000005900 0.000000377 10 6 0.000187851 0.000092235 0.000242738 11 6 0.000283447 0.000052249 0.000185899 12 1 0.000020868 -0.000008265 0.000007805 13 1 0.000002072 -0.000009102 -0.000004056 14 1 0.000028542 0.000001523 0.000016765 15 8 -0.000591224 0.000097291 -0.000161798 16 16 -0.000664649 0.000069030 -0.000499131 17 8 0.000169929 -0.000261394 -0.000130220 18 1 0.000027548 0.000007969 0.000019231 19 1 0.000011915 0.000009783 0.000022526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664649 RMS 0.000165605 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016384541 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.61493 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732565 -1.184204 -0.529076 2 6 0 1.620226 -1.544834 0.139537 3 6 0 0.761571 -0.559845 0.819914 4 6 0 1.150246 0.870894 0.706106 5 6 0 2.386855 1.176327 -0.033349 6 6 0 3.130240 0.215808 -0.615356 7 1 0 -0.972798 -0.303366 2.053301 8 1 0 3.370455 -1.915663 -1.023454 9 1 0 1.314357 -2.588169 0.215395 10 6 0 -0.321678 -0.967349 1.503569 11 6 0 0.419164 1.866926 1.234288 12 1 0 2.668813 2.228291 -0.090310 13 1 0 4.042434 0.444240 -1.163512 14 1 0 0.685205 2.910645 1.145731 15 8 0 -1.881682 1.238740 -0.844579 16 16 0 -2.223250 -0.127840 -0.823963 17 8 0 -3.215906 -0.919253 -0.212322 18 1 0 -0.504576 1.715817 1.774604 19 1 0 -0.614921 -2.003136 1.594228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 0.000000 4 C 2.872774 2.525395 1.486955 0.000000 5 C 2.436670 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468962 1.346829 7 H 4.601550 3.453622 2.143609 2.775093 4.222662 8 H 1.089195 2.133862 3.470234 3.960505 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442347 1.344199 2.486291 3.780690 11 C 4.215527 3.779039 2.485592 1.343703 2.440418 12 H 3.441177 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394326 3.963109 3.470195 2.134048 14 H 4.874879 4.662401 3.486587 2.137783 2.700686 15 O 5.221252 4.580407 3.604474 3.425278 4.345389 16 S 5.075723 4.208149 3.434839 3.836542 4.855821 17 O 5.962788 4.889103 4.124926 4.807434 5.984516 18 H 4.918958 4.221383 2.773662 2.143367 3.452553 19 H 4.047805 2.705928 2.139481 3.487782 4.665689 6 7 8 9 10 6 C 0.000000 7 H 4.922011 0.000000 8 H 2.183441 5.561454 0.000000 9 H 3.442364 3.718777 2.492900 0.000000 10 C 4.219650 1.080295 4.573510 2.638761 0.000000 11 C 3.673868 2.705275 5.302405 4.656972 2.941849 12 H 2.130416 4.926022 4.305277 5.012614 4.657854 13 H 1.088464 6.004945 2.457705 4.305728 5.305787 14 H 4.042495 3.728609 5.933732 5.612336 4.022524 15 O 5.120381 3.406152 6.129209 5.097396 3.579699 16 S 5.368563 3.142147 5.875853 4.432624 3.120602 17 O 6.459441 3.247137 6.710509 4.846804 3.364989 18 H 4.601503 2.091412 6.002720 4.925845 2.703015 19 H 4.881824 1.796675 4.768976 2.442449 1.080307 11 12 13 14 15 11 C 0.000000 12 H 2.635539 0.000000 13 H 4.571823 2.494280 0.000000 14 H 1.080726 2.434771 4.763060 0.000000 15 O 3.163890 4.717536 5.985658 3.653151 0.000000 16 S 3.898441 5.479223 6.300902 4.644480 1.408770 17 O 4.803042 6.674717 7.446300 5.633036 2.614735 18 H 1.080774 3.716307 5.561002 1.799632 2.997357 19 H 4.021973 5.614762 5.940180 5.102618 4.249967 16 17 18 19 16 S 0.000000 17 O 1.409186 0.000000 18 H 3.620147 4.271157 0.000000 19 H 3.457037 3.347170 3.724959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448421 0.5827249 0.5279551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3574976214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126239074596E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-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 -0.000031463 -0.000037778 -0.000048512 2 6 -0.000001768 0.000014507 0.000024778 3 6 0.000118967 0.000031115 0.000130939 4 6 0.000180545 0.000021802 0.000118997 5 6 0.000164035 -0.000043864 0.000056839 6 6 0.000053037 -0.000058289 -0.000013861 7 1 0.000025028 0.000007121 0.000025402 8 1 -0.000014144 -0.000000280 -0.000007847 9 1 -0.000005717 0.000005429 0.000000832 10 6 0.000185184 0.000082406 0.000236628 11 6 0.000257651 0.000046825 0.000164476 12 1 0.000019134 -0.000007864 0.000006934 13 1 0.000001638 -0.000008496 -0.000003843 14 1 0.000025721 0.000001501 0.000014371 15 8 -0.000558604 0.000093789 -0.000137999 16 16 -0.000633965 0.000073115 -0.000475509 17 8 0.000177438 -0.000236991 -0.000131861 18 1 0.000025100 0.000007236 0.000016996 19 1 0.000012184 0.000008716 0.000022240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633965 RMS 0.000156683 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018030476 at pt 191 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.88415 # 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 2.731351 -1.185928 -0.531199 2 6 0 1.620270 -1.544541 0.140554 3 6 0 0.766701 -0.558299 0.825544 4 6 0 1.157820 0.871750 0.711086 5 6 0 2.393592 1.174822 -0.030813 6 6 0 3.132774 0.213116 -0.616188 7 1 0 -0.961929 -0.298864 2.066076 8 1 0 3.365462 -1.918285 -1.029058 9 1 0 1.311655 -2.587129 0.215651 10 6 0 -0.313861 -0.964118 1.514286 11 6 0 0.429854 1.869022 1.241143 12 1 0 2.678467 2.226043 -0.086705 13 1 0 4.044292 0.439817 -1.166195 14 1 0 0.697952 2.912203 1.152807 15 8 0 -1.899234 1.242542 -0.848877 16 16 0 -2.232446 -0.125935 -0.832258 17 8 0 -3.212302 -0.928769 -0.215272 18 1 0 -0.493029 1.719441 1.783335 19 1 0 -0.608888 -1.999330 1.605596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872857 2.525436 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472888 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.601416 3.453563 2.143453 2.774827 4.222347 8 H 1.089177 2.133863 3.470254 3.960565 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442313 1.344124 2.486238 3.780568 11 C 4.215543 3.778995 2.485574 1.343669 2.440503 12 H 3.441209 3.922848 3.498515 2.186996 1.090571 13 H 2.184052 3.394282 3.963062 3.470226 2.134041 14 H 4.874963 4.662391 3.486576 2.137766 2.700860 15 O 5.238387 4.597142 3.626834 3.452035 4.370603 16 S 5.084634 4.219269 3.454002 3.856318 4.871808 17 O 5.957596 4.884623 4.129529 4.816427 5.990423 18 H 4.918827 4.221178 2.773515 2.143268 3.452582 19 H 4.047803 2.705980 2.139462 3.487764 4.665615 6 7 8 9 10 6 C 0.000000 7 H 4.921712 0.000000 8 H 2.183455 5.561357 0.000000 9 H 3.442354 3.718792 2.492945 0.000000 10 C 4.219488 1.080290 4.573450 2.638735 0.000000 11 C 3.673891 2.705052 5.302387 4.656876 2.941836 12 H 2.130404 4.925658 4.305282 5.012607 4.657716 13 H 1.088470 6.004621 2.457695 4.305718 5.305610 14 H 4.042619 3.728299 5.933781 5.612268 4.022473 15 O 5.141494 3.428035 6.143314 5.109737 3.601012 16 S 5.380262 3.169299 5.881141 4.440298 3.144803 17 O 6.459459 3.265809 6.701370 4.837566 3.375438 18 H 4.601431 2.091259 6.002546 4.925552 2.702957 19 H 4.881728 1.796737 4.769007 2.442528 1.080298 11 12 13 14 15 11 C 0.000000 12 H 2.635698 0.000000 13 H 4.571877 2.494269 0.000000 14 H 1.080697 2.435086 4.763239 0.000000 15 O 3.191443 4.743788 6.005876 3.679658 0.000000 16 S 3.920037 5.495881 6.311024 4.664547 1.408558 17 O 4.818099 6.683601 7.445497 5.649318 2.615376 18 H 1.080768 3.716461 5.560975 1.799634 3.022149 19 H 4.021935 5.614656 5.940063 5.102549 4.266047 16 17 18 19 16 S 0.000000 17 O 1.409018 0.000000 18 H 3.643118 4.289742 0.000000 19 H 3.476878 3.352525 3.724818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362664 0.5797915 0.5259491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0510633095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126967862331E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-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 -0.000029661 -0.000036389 -0.000043789 2 6 0.000000404 0.000012079 0.000026834 3 6 0.000112969 0.000024866 0.000127938 4 6 0.000167253 0.000017470 0.000108963 5 6 0.000151049 -0.000042772 0.000050848 6 6 0.000047880 -0.000055119 -0.000013628 7 1 0.000024822 0.000005981 0.000024688 8 1 -0.000013472 -0.000000064 -0.000007039 9 1 -0.000005083 0.000004971 0.000001233 10 6 0.000183347 0.000073373 0.000231177 11 6 0.000233524 0.000041947 0.000144489 12 1 0.000017550 -0.000007476 0.000006163 13 1 0.000001264 -0.000007944 -0.000003641 14 1 0.000023090 0.000001486 0.000012157 15 8 -0.000528826 0.000090402 -0.000116549 16 16 -0.000605757 0.000077131 -0.000452725 17 8 0.000184355 -0.000214238 -0.000134068 18 1 0.000022782 0.000006573 0.000014932 19 1 0.000012507 0.000007723 0.000022020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605757 RMS 0.000148594 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019801459 at pt 191 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.15337 # 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 2.730157 -1.187681 -0.533242 2 6 0 1.620411 -1.544342 0.141719 3 6 0 0.771925 -0.556905 0.831327 4 6 0 1.165227 0.872491 0.715923 5 6 0 2.400149 1.173265 -0.028396 6 6 0 3.135211 0.210411 -0.617046 7 1 0 -0.950656 -0.294663 2.079408 8 1 0 3.360511 -1.920893 -1.034562 9 1 0 1.309137 -2.586195 0.216133 10 6 0 -0.305722 -0.961127 1.525417 11 6 0 0.440109 1.870996 1.247482 12 1 0 2.687847 2.223756 -0.083299 13 1 0 4.046035 0.435424 -1.168903 14 1 0 0.710054 2.913666 1.159093 15 8 0 -1.916808 1.246508 -0.852721 16 16 0 -2.241673 -0.123819 -0.840683 17 8 0 -3.208331 -0.938199 -0.218400 18 1 0 -0.481956 1.722911 1.791460 19 1 0 -0.602372 -1.995795 1.617527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473268 0.000000 4 C 2.872930 2.525467 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472924 0.000000 6 C 1.457996 2.439160 2.876053 2.469006 1.346816 7 H 4.601283 3.453509 2.143306 2.774582 4.222031 8 H 1.089159 2.133864 3.470271 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675046 2.442283 1.344053 2.486188 3.780437 11 C 4.215543 3.778936 2.485556 1.343638 2.440584 12 H 3.441240 3.922832 3.498481 2.187017 1.090557 13 H 2.184049 3.394239 3.963009 3.470252 2.134036 14 H 4.875024 4.662364 3.486564 2.137751 2.701026 15 O 5.255628 4.614073 3.649329 3.478429 4.395565 16 S 5.093664 4.230685 3.473465 3.875903 4.887612 17 O 5.952060 4.879944 4.133976 4.824891 5.995785 18 H 4.918685 4.220964 2.773380 2.143177 3.452610 19 H 4.047791 2.706028 2.139441 3.487745 4.665527 6 7 8 9 10 6 C 0.000000 7 H 4.921410 0.000000 8 H 2.183468 5.561258 0.000000 9 H 3.442346 3.718813 2.492991 0.000000 10 C 4.219321 1.080287 4.573391 2.638719 0.000000 11 C 3.673906 2.704885 5.302348 4.656763 2.941842 12 H 2.130394 4.925285 4.305286 5.012597 4.657564 13 H 1.088475 6.004288 2.457686 4.305709 5.305422 14 H 4.042727 3.728045 5.933802 5.612179 4.022440 15 O 5.162551 3.450512 6.157563 5.122380 3.622815 16 S 5.391902 3.197318 5.886555 4.448416 3.169767 17 O 6.459006 3.284990 6.691898 4.828274 3.386232 18 H 4.601354 2.091219 6.002355 4.925248 2.702943 19 H 4.881618 1.796799 4.769029 2.442610 1.080288 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571924 2.494261 0.000000 14 H 1.080669 2.435401 4.763404 0.000000 15 O 3.218057 4.769682 6.026053 3.705026 0.000000 16 S 3.941025 5.512250 6.321056 4.683814 1.408360 17 O 4.832340 6.691871 7.444201 5.664636 2.615978 18 H 1.080761 3.716614 5.560942 1.799632 3.045891 19 H 4.021911 5.614531 5.939925 5.102493 4.282802 16 17 18 19 16 S 0.000000 17 O 1.408858 0.000000 18 H 3.665405 4.307455 0.000000 19 H 3.497771 3.358595 3.724718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277327 0.5769039 0.5239662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7488536235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000057 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127656473808E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028014 -0.000035209 -0.000039492 2 6 0.000002374 0.000009782 0.000028639 3 6 0.000107203 0.000019055 0.000125262 4 6 0.000154925 0.000013471 0.000099680 5 6 0.000139177 -0.000041726 0.000045492 6 6 0.000043293 -0.000052292 -0.000013325 7 1 0.000024665 0.000004936 0.000023956 8 1 -0.000012852 0.000000116 -0.000006310 9 1 -0.000004507 0.000004534 0.000001584 10 6 0.000181979 0.000065201 0.000225948 11 6 0.000211128 0.000037560 0.000125956 12 1 0.000016109 -0.000007105 0.000005480 13 1 0.000000952 -0.000007446 -0.000003442 14 1 0.000020656 0.000001459 0.000010126 15 8 -0.000501798 0.000087020 -0.000097380 16 16 -0.000579377 0.000080934 -0.000430310 17 8 0.000190626 -0.000193088 -0.000136712 18 1 0.000020609 0.000005973 0.000013035 19 1 0.000012851 0.000006824 0.000021813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579377 RMS 0.000141215 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021681811 at pt 191 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.42258 # 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 2.728987 -1.189463 -0.535204 2 6 0 1.620650 -1.544242 0.143031 3 6 0 0.777238 -0.555669 0.837257 4 6 0 1.172456 0.873117 0.720604 5 6 0 2.406521 1.171657 -0.026097 6 6 0 3.137555 0.207691 -0.617924 7 1 0 -0.938984 -0.290767 2.093275 8 1 0 3.355609 -1.923488 -1.039961 9 1 0 1.306802 -2.585373 0.216838 10 6 0 -0.297262 -0.958384 1.536951 11 6 0 0.449904 1.872845 1.253284 12 1 0 2.696949 2.221429 -0.080086 13 1 0 4.047670 0.431061 -1.171623 14 1 0 0.721482 2.915036 1.164569 15 8 0 -1.934403 1.250640 -0.856117 16 16 0 -2.250913 -0.121488 -0.849207 17 8 0 -3.203992 -0.947538 -0.221724 18 1 0 -0.471390 1.726223 1.798949 19 1 0 -0.595364 -1.992540 1.630019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872991 2.525489 1.487021 0.000000 5 C 2.436814 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875998 2.469020 1.346811 7 H 4.601149 3.453459 2.143169 2.774353 4.221709 8 H 1.089141 2.133866 3.470284 3.960649 3.392434 9 H 2.129963 1.089909 2.187478 3.497568 3.922203 10 C 3.674970 2.442259 1.343987 2.486139 3.780296 11 C 4.215524 3.778862 2.485539 1.343610 2.440662 12 H 3.441271 3.922816 3.498439 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.875061 4.662318 3.486550 2.137737 2.701187 15 O 5.272978 4.631205 3.671957 3.504447 4.420271 16 S 5.102801 4.242377 3.493190 3.895254 4.903206 17 O 5.946178 4.875066 4.138260 4.832811 6.000592 18 H 4.918527 4.220739 2.773257 2.143093 3.452638 19 H 4.047768 2.706071 2.139417 3.487723 4.665423 6 7 8 9 10 6 C 0.000000 7 H 4.921101 0.000000 8 H 2.183480 5.561158 0.000000 9 H 3.442338 3.718843 2.493040 0.000000 10 C 4.219145 1.080285 4.573333 2.638715 0.000000 11 C 3.673912 2.704776 5.302286 4.656631 2.941867 12 H 2.130385 4.924900 4.305290 5.012586 4.657394 13 H 1.088479 6.003942 2.457678 4.305700 5.305221 14 H 4.042822 3.727844 5.933792 5.612067 4.022423 15 O 5.183555 3.473573 6.171962 5.135333 3.645105 16 S 5.403466 3.226145 5.892087 4.456964 3.195450 17 O 6.458076 3.304667 6.682092 4.818932 3.397372 18 H 4.601271 2.091297 6.002143 4.924927 2.702975 19 H 4.881490 1.796861 4.769041 2.442697 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636020 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080642 2.435720 4.763555 0.000000 15 O 3.243707 4.795215 6.046194 3.729224 0.000000 16 S 3.961344 5.528304 6.330989 4.702223 1.408176 17 O 4.845736 6.699516 7.442409 5.678964 2.616542 18 H 1.080755 3.716770 5.560904 1.799627 3.068544 19 H 4.021904 5.614385 5.939765 5.102453 4.300246 16 17 18 19 16 S 0.000000 17 O 1.408706 0.000000 18 H 3.686932 4.324260 0.000000 19 H 3.519693 3.365400 3.724661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192534 0.5740652 0.5220086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4511263014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128308647820E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 -0.000026498 -0.000034214 -0.000035527 2 6 0.000004101 0.000007640 0.000030173 3 6 0.000101567 0.000013757 0.000122728 4 6 0.000143462 0.000009858 0.000091104 5 6 0.000128349 -0.000040716 0.000040704 6 6 0.000039231 -0.000049797 -0.000012941 7 1 0.000024516 0.000003989 0.000023169 8 1 -0.000012274 0.000000260 -0.000005642 9 1 -0.000003989 0.000004122 0.000001889 10 6 0.000180696 0.000057932 0.000220526 11 6 0.000190494 0.000033608 0.000108878 12 1 0.000014801 -0.000006752 0.000004877 13 1 0.000000696 -0.000007000 -0.000003245 14 1 0.000018420 0.000001404 0.000008276 15 8 -0.000477384 0.000083506 -0.000080355 16 16 -0.000554157 0.000084384 -0.000407814 17 8 0.000196201 -0.000173449 -0.000139672 18 1 0.000018592 0.000005434 0.000011303 19 1 0.000013177 0.000006033 0.000021571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554157 RMS 0.000134412 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023659387 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.69179 # 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 2.727840 -1.191280 -0.537080 2 6 0 1.620982 -1.544244 0.144486 3 6 0 0.782631 -0.554588 0.843317 4 6 0 1.179498 0.873629 0.725120 5 6 0 2.412708 1.169997 -0.023915 6 6 0 3.139808 0.204954 -0.618814 7 1 0 -0.926934 -0.287167 2.107636 8 1 0 3.350759 -1.926076 -1.045247 9 1 0 1.304648 -2.584666 0.217759 10 6 0 -0.288496 -0.955881 1.548859 11 6 0 0.459225 1.874574 1.258537 12 1 0 2.705775 2.219063 -0.077063 13 1 0 4.049207 0.426721 -1.174340 14 1 0 0.732223 2.916316 1.169231 15 8 0 -1.952034 1.254938 -0.859078 16 16 0 -2.260145 -0.118943 -0.857792 17 8 0 -3.199281 -0.956783 -0.225261 18 1 0 -0.461349 1.729381 1.805781 19 1 0 -0.587876 -1.989559 1.643045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439089 2.875937 2.469028 1.346806 7 H 4.601013 3.453415 2.143042 2.774140 4.221380 8 H 1.089122 2.133868 3.470294 3.960672 3.392452 9 H 2.129973 1.089915 2.187474 3.497553 3.922206 10 C 3.674893 2.442241 1.343926 2.486092 3.780142 11 C 4.215485 3.778770 2.485523 1.343584 2.440739 12 H 3.441300 3.922797 3.498388 2.187056 1.090529 13 H 2.184042 3.394154 3.962881 3.470289 2.134025 14 H 4.875073 4.662252 3.486536 2.137724 2.701344 15 O 5.290452 4.648547 3.694715 3.530095 4.444736 16 S 5.112021 4.254314 3.513124 3.914326 4.918564 17 O 5.939949 4.869985 4.142372 4.840179 6.004844 18 H 4.918352 4.220500 2.773145 2.143016 3.452666 19 H 4.047736 2.706111 2.139391 3.487698 4.665303 6 7 8 9 10 6 C 0.000000 7 H 4.920783 0.000000 8 H 2.183492 5.561057 0.000000 9 H 3.442332 3.718883 2.493090 0.000000 10 C 4.218959 1.080283 4.573275 2.638726 0.000000 11 C 3.673908 2.704724 5.302200 4.656477 2.941912 12 H 2.130379 4.924497 4.305295 5.012573 4.657204 13 H 1.088483 6.003580 2.457672 4.305693 5.305004 14 H 4.042902 3.727695 5.933752 5.611931 4.022424 15 O 5.204521 3.497186 6.186527 5.148602 3.667865 16 S 5.414934 3.255689 5.897721 4.465909 3.221775 17 O 6.456669 3.324809 6.671951 4.809537 3.408838 18 H 4.601182 2.091496 6.001908 4.924587 2.703057 19 H 4.881344 1.796926 4.769045 2.442793 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.636187 0.000000 13 H 4.571994 2.494256 0.000000 14 H 1.080616 2.436046 4.763695 0.000000 15 O 3.268395 4.820401 6.066319 3.752259 0.000000 16 S 3.980945 5.544021 6.340810 4.719733 1.408006 17 O 4.858282 6.706538 7.440122 5.692295 2.617071 18 H 1.080747 3.716929 5.560859 1.799618 3.090098 19 H 4.021914 5.614215 5.939579 5.102428 4.318368 16 17 18 19 16 S 0.000000 17 O 1.408563 0.000000 18 H 3.707638 4.340147 0.000000 19 H 3.542580 3.372926 3.724649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108448 0.5712789 0.5200775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1581388769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128927455142E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025093 -0.000033377 -0.000031811 2 6 0.000005563 0.000005666 0.000031426 3 6 0.000095968 0.000009037 0.000120141 4 6 0.000132770 0.000006671 0.000083166 5 6 0.000118470 -0.000039729 0.000036404 6 6 0.000035661 -0.000047614 -0.000012450 7 1 0.000024333 0.000003148 0.000022300 8 1 -0.000011724 0.000000366 -0.000005020 9 1 -0.000003529 0.000003738 0.000002149 10 6 0.000179119 0.000051582 0.000214545 11 6 0.000171619 0.000030050 0.000093233 12 1 0.000013613 -0.000006421 0.000004338 13 1 0.000000491 -0.000006607 -0.000003044 14 1 0.000016383 0.000001312 0.000006607 15 8 -0.000455380 0.000079755 -0.000065291 16 16 -0.000529469 0.000087341 -0.000384835 17 8 0.000201021 -0.000155227 -0.000142831 18 1 0.000016736 0.000004947 0.000009724 19 1 0.000013447 0.000005361 0.000021250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529469 RMS 0.000128042 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025724089 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.96101 # 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 2.726719 -1.193137 -0.538864 2 6 0 1.621400 -1.544347 0.146078 3 6 0 0.788091 -0.553657 0.849489 4 6 0 1.186349 0.874031 0.729465 5 6 0 2.418715 1.168284 -0.021848 6 6 0 3.141977 0.202194 -0.619709 7 1 0 -0.914539 -0.283843 2.122425 8 1 0 3.345966 -1.928668 -1.050406 9 1 0 1.302662 -2.584074 0.218891 10 6 0 -0.279451 -0.953604 1.561095 11 6 0 0.468075 1.876188 1.263240 12 1 0 2.714333 2.216658 -0.074225 13 1 0 4.050657 0.422396 -1.177037 14 1 0 0.742287 2.917512 1.173090 15 8 0 -1.969723 1.259401 -0.861618 16 16 0 -2.269341 -0.116189 -0.866394 17 8 0 -3.194197 -0.965940 -0.229031 18 1 0 -0.451836 1.732393 1.811952 19 1 0 -0.579938 -1.986838 1.656557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473315 0.000000 4 C 2.873079 2.525502 1.487047 0.000000 5 C 2.436900 2.832362 2.526508 1.473017 0.000000 6 C 1.458055 2.439055 2.875871 2.469031 1.346802 7 H 4.600874 3.453376 2.142922 2.773940 4.221038 8 H 1.089104 2.133870 3.470300 3.960682 3.392468 9 H 2.129985 1.089921 2.187471 3.497528 3.922208 10 C 3.674814 2.442229 1.343870 2.486047 3.779976 11 C 4.215425 3.778659 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394112 3.962805 3.470300 2.134021 14 H 4.875059 4.662165 3.486522 2.137712 2.701498 15 O 5.308078 4.666115 3.717608 3.555397 4.468994 16 S 5.121300 4.266451 3.533202 3.933076 4.933659 17 O 5.933369 4.864694 4.146300 4.846999 6.008546 18 H 4.918158 4.220245 2.773045 2.142945 3.452695 19 H 4.047693 2.706148 2.139362 3.487671 4.665164 6 7 8 9 10 6 C 0.000000 7 H 4.920453 0.000000 8 H 2.183503 5.560954 0.000000 9 H 3.442327 3.718935 2.493143 0.000000 10 C 4.218761 1.080282 4.573219 2.638753 0.000000 11 C 3.673895 2.704728 5.302088 4.656300 2.941978 12 H 2.130375 4.924072 4.305301 5.012560 4.656992 13 H 1.088486 6.003199 2.457667 4.305688 5.304769 14 H 4.042969 3.727598 5.933679 5.611770 4.022442 15 O 5.225485 3.521297 6.201288 5.162199 3.691064 16 S 5.426286 3.285823 5.903440 4.475209 3.248635 17 O 6.454787 3.345362 6.661474 4.800076 3.420593 18 H 4.601084 2.091817 6.001646 4.924225 2.703189 19 H 4.881179 1.796992 4.769041 2.442899 1.080267 11 12 13 14 15 11 C 0.000000 12 H 2.636362 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080591 2.436382 4.763824 0.000000 15 O 3.292158 4.845277 6.086464 3.774171 0.000000 16 S 3.999793 5.559380 6.350507 4.736321 1.407850 17 O 4.869990 6.712944 7.437345 5.704652 2.617565 18 H 1.080740 3.717096 5.560808 1.799606 3.110576 19 H 4.021939 5.614019 5.939367 5.102418 4.337139 16 17 18 19 16 S 0.000000 17 O 1.408427 0.000000 18 H 3.727481 4.355130 0.000000 19 H 3.566327 3.381128 3.724680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025259 0.5685477 0.5181737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8701315026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129515267959E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-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 -0.000023762 -0.000032672 -0.000028271 2 6 0.000006732 0.000003872 0.000032396 3 6 0.000090345 0.000004939 0.000117301 4 6 0.000122766 0.000003937 0.000075804 5 6 0.000109448 -0.000038755 0.000032521 6 6 0.000032541 -0.000045717 -0.000011843 7 1 0.000024071 0.000002415 0.000021328 8 1 -0.000011192 0.000000436 -0.000004431 9 1 -0.000003125 0.000003387 0.000002368 10 6 0.000176898 0.000046143 0.000207722 11 6 0.000154460 0.000026849 0.000078965 12 1 0.000012534 -0.000006111 0.000003851 13 1 0.000000332 -0.000006263 -0.000002839 14 1 0.000014543 0.000001180 0.000005115 15 8 -0.000435557 0.000075622 -0.000051963 16 16 -0.000504766 0.000089701 -0.000361039 17 8 0.000205060 -0.000138284 -0.000146092 18 1 0.000015043 0.000004512 0.000008288 19 1 0.000013628 0.000004810 0.000020818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504766 RMS 0.000121974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027882952 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.23022 # 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 2.725625 -1.195042 -0.540547 2 6 0 1.621897 -1.544551 0.147803 3 6 0 0.793602 -0.552866 0.855748 4 6 0 1.193012 0.874332 0.733630 5 6 0 2.424552 1.166516 -0.019893 6 6 0 3.144072 0.199402 -0.620598 7 1 0 -0.901846 -0.280764 2.137563 8 1 0 3.341233 -1.931277 -1.055418 9 1 0 1.300828 -2.583593 0.220228 10 6 0 -0.270165 -0.951532 1.573599 11 6 0 0.476466 1.877696 1.267401 12 1 0 2.722640 2.214209 -0.071567 13 1 0 4.052037 0.418069 -1.179699 14 1 0 0.751700 2.918632 1.176173 15 8 0 -1.987511 1.264030 -0.863753 16 16 0 -2.278470 -0.113233 -0.874966 17 8 0 -3.188738 -0.975019 -0.233057 18 1 0 -0.442839 1.735273 1.817471 19 1 0 -0.571601 -1.984352 1.670491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473328 0.000000 4 C 2.873106 2.525496 1.487056 0.000000 5 C 2.436941 2.832360 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 4.600731 3.453344 2.142810 2.773753 4.220682 8 H 1.089085 2.133873 3.470302 3.960680 3.392483 9 H 2.130001 1.089927 2.187468 3.497492 3.922210 10 C 3.674734 2.442225 1.343817 2.486003 3.779794 11 C 4.215342 3.778529 2.485491 1.343536 2.440889 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394071 3.962721 3.470306 2.134018 14 H 4.875020 4.662058 3.486506 2.137700 2.701650 15 O 5.325894 4.683930 3.740639 3.580394 4.493096 16 S 5.130606 4.278737 3.553347 3.951462 4.948467 17 O 5.926437 4.859180 4.150028 4.853278 6.011708 18 H 4.917942 4.219972 2.772955 2.142881 3.452726 19 H 4.047641 2.706185 2.139330 3.487640 4.665007 6 7 8 9 10 6 C 0.000000 7 H 4.920108 0.000000 8 H 2.183514 5.560849 0.000000 9 H 3.442325 3.719001 2.493199 0.000000 10 C 4.218550 1.080281 4.573163 2.638798 0.000000 11 C 3.673872 2.704787 5.301948 4.656098 2.942064 12 H 2.130373 4.923622 4.305308 5.012545 4.656756 13 H 1.088489 6.002795 2.457664 4.305685 5.304515 14 H 4.043024 3.727549 5.933573 5.611582 4.022477 15 O 5.246495 3.545836 6.216288 5.176137 3.714657 16 S 5.437501 3.316397 5.909222 4.484808 3.275898 17 O 6.452436 3.366260 6.650656 4.790530 3.432583 18 H 4.600979 2.092260 6.001356 4.923836 2.703370 19 H 4.880993 1.797061 4.769032 2.443019 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.636546 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080567 2.436734 4.763945 0.000000 15 O 3.315055 4.869900 6.106686 3.795034 0.000000 16 S 4.017861 5.574365 6.360068 4.751980 1.407706 17 O 4.880889 6.718754 7.434086 5.716074 2.618027 18 H 1.080732 3.717271 5.560751 1.799590 3.130023 19 H 4.021981 5.613796 5.939127 5.102423 4.356509 16 17 18 19 16 S 0.000000 17 O 1.408300 0.000000 18 H 3.746430 4.369246 0.000000 19 H 3.590799 3.389934 3.724754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943179 0.5658745 0.5162971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5873201933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130073795489E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022478 -0.000032077 -0.000024848 2 6 0.000007599 0.000002262 0.000033074 3 6 0.000084660 0.000001500 0.000114053 4 6 0.000113367 0.000001665 0.000068930 5 6 0.000101195 -0.000037790 0.000028983 6 6 0.000029827 -0.000044072 -0.000011111 7 1 0.000023697 0.000001795 0.000020244 8 1 -0.000010665 0.000000468 -0.000003863 9 1 -0.000002773 0.000003071 0.000002548 10 6 0.000173741 0.000041580 0.000199859 11 6 0.000138946 0.000023982 0.000066015 12 1 0.000011552 -0.000005826 0.000003410 13 1 0.000000216 -0.000005965 -0.000002624 14 1 0.000012893 0.000001011 0.000003794 15 8 -0.000417659 0.000070962 -0.000040119 16 16 -0.000479624 0.000091403 -0.000336212 17 8 0.000208301 -0.000122468 -0.000149372 18 1 0.000013512 0.000004125 0.000006986 19 1 0.000013693 0.000004376 0.000020252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479624 RMS 0.000116096 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030153357 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.49944 # 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 2.724559 -1.197002 -0.542121 2 6 0 1.622459 -1.544852 0.149653 3 6 0 0.799144 -0.552202 0.862065 4 6 0 1.199490 0.874539 0.737610 5 6 0 2.430232 1.164691 -0.018048 6 6 0 3.146105 0.196568 -0.621472 7 1 0 -0.888913 -0.277890 2.152955 8 1 0 3.336566 -1.933918 -1.060261 9 1 0 1.299127 -2.583221 0.221764 10 6 0 -0.260687 -0.949633 1.586301 11 6 0 0.484421 1.879111 1.271036 12 1 0 2.730718 2.211715 -0.069088 13 1 0 4.053364 0.413722 -1.182309 14 1 0 0.760506 2.919683 1.178514 15 8 0 -2.005449 1.268822 -0.865494 16 16 0 -2.287501 -0.110087 -0.883460 17 8 0 -3.182898 -0.984040 -0.237362 18 1 0 -0.434335 1.738040 1.822352 19 1 0 -0.562926 -1.982066 1.684765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873122 2.525480 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438991 2.875719 2.469019 1.346795 7 H 4.600585 3.453317 2.142705 2.773576 4.220310 8 H 1.089067 2.133876 3.470300 3.960665 3.392496 9 H 2.130019 1.089933 2.187466 3.497446 3.922213 10 C 3.674651 2.442228 1.343768 2.485960 3.779596 11 C 4.215237 3.778379 2.485475 1.343514 2.440965 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962628 3.470308 2.134015 14 H 4.874955 4.661931 3.486491 2.137690 2.701803 15 O 5.343953 4.702021 3.763819 3.605141 4.517109 16 S 5.139907 4.291114 3.573472 3.969442 4.962963 17 O 5.919145 4.853426 4.153539 4.859034 6.014347 18 H 4.917704 4.219680 2.772874 2.142821 3.452759 19 H 4.047580 2.706221 2.139295 3.487608 4.664831 6 7 8 9 10 6 C 0.000000 7 H 4.919748 0.000000 8 H 2.183525 5.560743 0.000000 9 H 3.442325 3.719082 2.493259 0.000000 10 C 4.218325 1.080280 4.573110 2.638861 0.000000 11 C 3.673839 2.704899 5.301779 4.655869 2.942171 12 H 2.130374 4.923143 4.305316 5.012530 4.656494 13 H 1.088492 6.002368 2.457663 4.305684 5.304241 14 H 4.043067 3.727545 5.933434 5.611367 4.022528 15 O 5.267616 3.570715 6.231581 5.190433 3.738588 16 S 5.448554 3.347241 5.915044 4.494642 3.303412 17 O 6.449624 3.387422 6.639491 4.780871 3.444742 18 H 4.600865 2.092824 6.001035 4.923420 2.703601 19 H 4.880787 1.797133 4.769017 2.443154 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080544 2.437102 4.764058 0.000000 15 O 3.337164 4.894343 6.127054 3.814946 0.000000 16 S 4.035135 5.588962 6.369479 4.766717 1.407575 17 O 4.891025 6.723989 7.430354 5.726621 2.618459 18 H 1.080724 3.717456 5.560688 1.799571 3.148504 19 H 4.022039 5.613545 5.938859 5.102442 4.376411 16 17 18 19 16 S 0.000000 17 O 1.408181 0.000000 18 H 3.764467 4.382549 0.000000 19 H 3.615833 3.399248 3.724870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862437 0.5632617 0.5144474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3099044596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130604182247E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-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 -0.000021210 -0.000031572 -0.000021494 2 6 0.000008157 0.000000837 0.000033453 3 6 0.000078896 -0.000001273 0.000110277 4 6 0.000104510 -0.000000147 0.000062465 5 6 0.000093627 -0.000036815 0.000025729 6 6 0.000027487 -0.000042650 -0.000010249 7 1 0.000023183 0.000001287 0.000019052 8 1 -0.000010134 0.000000463 -0.000003311 9 1 -0.000002472 0.000002789 0.000002690 10 6 0.000169439 0.000037839 0.000190873 11 6 0.000124988 0.000021434 0.000054308 12 1 0.000010654 -0.000005564 0.000003003 13 1 0.000000138 -0.000005710 -0.000002399 14 1 0.000011427 0.000000814 0.000002638 15 8 -0.000401421 0.000065617 -0.000029502 16 16 -0.000453764 0.000092443 -0.000310286 17 8 0.000210745 -0.000107625 -0.000152593 18 1 0.000012134 0.000003784 0.000005804 19 1 0.000013618 0.000004051 0.000019541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453764 RMS 0.000110330 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032565115 at pt 286 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.76866 # 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 2.723522 -1.199029 -0.543572 2 6 0 1.623072 -1.545248 0.151623 3 6 0 0.804698 -0.551646 0.868409 4 6 0 1.205794 0.874664 0.741400 5 6 0 2.435771 1.162806 -0.016313 6 6 0 3.148089 0.193677 -0.622320 7 1 0 -0.875806 -0.275174 2.168498 8 1 0 3.331969 -1.936612 -1.064907 9 1 0 1.297533 -2.582950 0.223492 10 6 0 -0.251072 -0.947872 1.599123 11 6 0 0.491971 1.880447 1.274160 12 1 0 2.738593 2.209168 -0.066786 13 1 0 4.054662 0.409330 -1.184849 14 1 0 0.768756 2.920678 1.180151 15 8 0 -2.023597 1.273778 -0.866848 16 16 0 -2.296397 -0.106762 -0.891827 17 8 0 -3.176672 -0.993023 -0.241971 18 1 0 -0.426296 1.740716 1.826614 19 1 0 -0.553987 -1.979942 1.699292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873127 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473092 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 4.600434 3.453297 2.142606 2.773408 4.219921 8 H 1.089049 2.133880 3.470295 3.960637 3.392509 9 H 2.130040 1.089939 2.187465 3.497391 3.922217 10 C 3.674567 2.442239 1.343722 2.485917 3.779382 11 C 4.215109 3.778209 2.485459 1.343493 2.441042 12 H 3.441418 3.922720 3.498090 2.187131 1.090469 13 H 2.184030 3.393989 3.962525 3.470306 2.134012 14 H 4.874865 4.661783 3.486475 2.137680 2.701958 15 O 5.362315 4.720422 3.787154 3.629699 4.541111 16 S 5.149167 4.303518 3.593486 3.986975 4.977122 17 O 5.911488 4.847412 4.156809 4.864286 6.016480 18 H 4.917442 4.219368 2.772801 2.142767 3.452795 19 H 4.047510 2.706257 2.139258 3.487573 4.664636 6 7 8 9 10 6 C 0.000000 7 H 4.919371 0.000000 8 H 2.183536 5.560635 0.000000 9 H 3.442327 3.719178 2.493322 0.000000 10 C 4.218085 1.080278 4.573057 2.638943 0.000000 11 C 3.673797 2.705061 5.301581 4.655615 2.942296 12 H 2.130377 4.922635 4.305326 5.012516 4.656206 13 H 1.088494 6.001916 2.457665 4.305685 5.303946 14 H 4.043100 3.727584 5.933263 5.611125 4.022595 15 O 5.288926 3.595831 6.247233 5.205103 3.762790 16 S 5.459425 3.378170 5.920880 4.504640 3.331014 17 O 6.446357 3.408761 6.627970 4.771062 3.456993 18 H 4.600743 2.093503 6.000683 4.922975 2.703879 19 H 4.880561 1.797208 4.768997 2.443304 1.080259 11 12 13 14 15 11 C 0.000000 12 H 2.636950 0.000000 13 H 4.572053 2.494297 0.000000 14 H 1.080522 2.437489 4.764165 0.000000 15 O 3.358578 4.918690 6.147652 3.834021 0.000000 16 S 4.051604 5.603155 6.378727 4.780549 1.407456 17 O 4.900451 6.728676 7.426157 5.736365 2.618863 18 H 1.080715 3.717652 5.560619 1.799549 3.166092 19 H 4.022110 5.613267 5.938564 5.102473 4.396763 16 17 18 19 16 S 0.000000 17 O 1.408069 0.000000 18 H 3.781583 4.395104 0.000000 19 H 3.641250 3.408957 3.725025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783278 0.5607121 0.5126234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0380844302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131107152228E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-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 -0.000019933 -0.000031124 -0.000018199 2 6 0.000008404 -0.000000405 0.000033543 3 6 0.000073068 -0.000003392 0.000105902 4 6 0.000096150 -0.000001522 0.000056335 5 6 0.000086659 -0.000035824 0.000022715 6 6 0.000025490 -0.000041431 -0.000009257 7 1 0.000022514 0.000000886 0.000017761 8 1 -0.000009591 0.000000421 -0.000002770 9 1 -0.000002217 0.000002542 0.000002796 10 6 0.000163875 0.000034851 0.000180779 11 6 0.000112475 0.000019202 0.000043762 12 1 0.000009832 -0.000005324 0.000002625 13 1 0.000000094 -0.000005493 -0.000002162 14 1 0.000010133 0.000000600 0.000001634 15 8 -0.000386584 0.000059415 -0.000019857 16 16 -0.000427081 0.000092878 -0.000283343 17 8 0.000212414 -0.000093593 -0.000155692 18 1 0.000010902 0.000003486 0.000004738 19 1 0.000013394 0.000003826 0.000018690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427081 RMS 0.000104633 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035161867 at pt 286 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.03788 # 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 2.722517 -1.201133 -0.544889 2 6 0 1.623720 -1.545734 0.153706 3 6 0 0.810237 -0.551180 0.874746 4 6 0 1.211930 0.874718 0.744992 5 6 0 2.441188 1.160857 -0.014688 6 6 0 3.150040 0.190717 -0.623131 7 1 0 -0.862597 -0.272566 2.184082 8 1 0 3.327451 -1.939381 -1.069326 9 1 0 1.296021 -2.582774 0.225405 10 6 0 -0.241383 -0.946210 1.611985 11 6 0 0.499151 1.881721 1.276791 12 1 0 2.746293 2.206563 -0.064664 13 1 0 4.055953 0.404867 -1.187299 14 1 0 0.776512 2.921626 1.181125 15 8 0 -2.042020 1.278894 -0.867811 16 16 0 -2.305120 -0.103268 -0.900020 17 8 0 -3.170050 -1.001996 -0.246913 18 1 0 -0.418687 1.743328 1.830278 19 1 0 -0.544869 -1.977935 1.713976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873121 2.525426 1.487070 0.000000 5 C 2.437059 2.832357 2.526295 1.473114 0.000000 6 C 1.458130 2.438932 2.875539 2.468985 1.346790 7 H 4.600279 3.453283 2.142513 2.773248 4.219513 8 H 1.089031 2.133884 3.470285 3.960597 3.392521 9 H 2.130065 1.089945 2.187465 3.497326 3.922222 10 C 3.674479 2.442257 1.343680 2.485875 3.779152 11 C 4.214958 3.778019 2.485443 1.343473 2.441121 12 H 3.441449 3.922701 3.497992 2.187150 1.090453 13 H 2.184028 3.393950 3.962414 3.470299 2.134011 14 H 4.874752 4.661616 3.486458 2.137671 2.702115 15 O 5.381044 4.739164 3.810650 3.654133 4.565184 16 S 5.158349 4.315881 3.613291 4.004018 4.990918 17 O 5.903456 4.841113 4.159812 4.869053 6.018126 18 H 4.917157 4.219035 2.772736 2.142719 3.452834 19 H 4.047432 2.706293 2.139217 3.487535 4.664422 6 7 8 9 10 6 C 0.000000 7 H 4.918977 0.000000 8 H 2.183548 5.560525 0.000000 9 H 3.442332 3.719289 2.493389 0.000000 10 C 4.217831 1.080277 4.573007 2.639044 0.000000 11 C 3.673746 2.705271 5.301355 4.655334 2.942438 12 H 2.130383 4.922096 4.305339 5.012502 4.655893 13 H 1.088497 6.001439 2.457668 4.305689 5.303631 14 H 4.043123 3.727663 5.933061 5.610856 4.022675 15 O 5.310507 3.621066 6.263316 5.220165 3.787185 16 S 5.470088 3.408991 5.926705 4.514725 3.358531 17 O 6.442642 3.430181 6.616084 4.761064 3.469251 18 H 4.600612 2.094293 6.000300 4.922499 2.704202 19 H 4.880315 1.797285 4.768974 2.443471 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080501 2.437897 4.764267 0.000000 15 O 3.379389 4.943031 6.168572 3.852380 0.000000 16 S 4.067263 5.616930 6.387799 4.793496 1.407349 17 O 4.909229 6.732842 7.421503 5.745385 2.619241 18 H 1.080707 3.717861 5.560545 1.799524 3.182860 19 H 4.022196 5.612961 5.938241 5.102517 4.417468 16 17 18 19 16 S 0.000000 17 O 1.407964 0.000000 18 H 3.797772 4.406985 0.000000 19 H 3.666856 3.418935 3.725218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705956 0.5582284 0.5108242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7720881409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131583177184E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 -0.000018633 -0.000030717 -0.000014953 2 6 0.000008356 -0.000001472 0.000033341 3 6 0.000067204 -0.000004879 0.000100919 4 6 0.000088250 -0.000002480 0.000050504 5 6 0.000080239 -0.000034810 0.000019907 6 6 0.000023799 -0.000040382 -0.000008155 7 1 0.000021687 0.000000591 0.000016393 8 1 -0.000009033 0.000000345 -0.000002242 9 1 -0.000002005 0.000002330 0.000002867 10 6 0.000157041 0.000032534 0.000169698 11 6 0.000101291 0.000017278 0.000034286 12 1 0.000009078 -0.000005105 0.000002272 13 1 0.000000081 -0.000005311 -0.000001914 14 1 0.000009001 0.000000380 0.000000772 15 8 -0.000372898 0.000052147 -0.000010953 16 16 -0.000399636 0.000092851 -0.000255598 17 8 0.000213355 -0.000080213 -0.000158622 18 1 0.000009808 0.000003232 0.000003772 19 1 0.000013016 0.000003682 0.000017706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399636 RMS 0.000099002 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038006604 at pt 286 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.30709 # 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 2.721546 -1.203328 -0.546055 2 6 0 1.624387 -1.546305 0.155894 3 6 0 0.815736 -0.550784 0.881041 4 6 0 1.217909 0.874713 0.748377 5 6 0 2.446501 1.158838 -0.013174 6 6 0 3.151974 0.187669 -0.623892 7 1 0 -0.849367 -0.270011 2.199596 8 1 0 3.323017 -1.942249 -1.073481 9 1 0 1.294560 -2.582683 0.227499 10 6 0 -0.231687 -0.944605 1.624801 11 6 0 0.505997 1.882953 1.278945 12 1 0 2.753847 2.203892 -0.062726 13 1 0 4.057263 0.400304 -1.189639 14 1 0 0.783837 2.922542 1.181475 15 8 0 -2.060786 1.284167 -0.868367 16 16 0 -2.313630 -0.099618 -0.907990 17 8 0 -3.163021 -1.010984 -0.252217 18 1 0 -0.411472 1.745907 1.833362 19 1 0 -0.535662 -1.975997 1.728719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873105 2.525389 1.487072 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438904 2.875438 2.468960 1.346788 7 H 4.600120 3.453274 2.142426 2.773096 4.219089 8 H 1.089014 2.133888 3.470273 3.960546 3.392532 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442282 1.343640 2.485833 3.778906 11 C 4.214785 3.777810 2.485426 1.343454 2.441202 12 H 3.441482 3.922683 3.497886 2.187169 1.090437 13 H 2.184027 3.393910 3.962294 3.470288 2.134010 14 H 4.874616 4.661431 3.486441 2.137661 2.702275 15 O 5.400206 4.758275 3.834300 3.678499 4.589412 16 S 5.167415 4.328133 3.632784 4.020527 5.004324 17 O 5.895037 4.834501 4.162519 4.873355 6.019303 18 H 4.916850 4.218683 2.772678 2.142674 3.452877 19 H 4.047347 2.706331 2.139174 3.487496 4.664191 6 7 8 9 10 6 C 0.000000 7 H 4.918566 0.000000 8 H 2.183561 5.560414 0.000000 9 H 3.442340 3.719414 2.493460 0.000000 10 C 4.217562 1.080275 4.572958 2.639163 0.000000 11 C 3.673686 2.705525 5.301102 4.655027 2.942598 12 H 2.130391 4.921529 4.305353 5.012489 4.655555 13 H 1.088499 6.000938 2.457675 4.305696 5.303295 14 H 4.043137 3.727778 5.932829 5.610563 4.022767 15 O 5.332443 3.646287 6.279903 5.235628 3.811682 16 S 5.480518 3.439505 5.932493 4.524819 3.385783 17 O 6.438484 3.451583 6.603819 4.750831 3.481426 18 H 4.600474 2.095187 5.999887 4.921995 2.704566 19 H 4.880050 1.797365 4.768949 2.443654 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.637406 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080482 2.438326 4.764366 0.000000 15 O 3.399687 4.967458 6.189907 3.870143 0.000000 16 S 4.082104 5.630271 6.396681 4.805582 1.407253 17 O 4.917420 6.736516 7.416400 5.753763 2.619595 18 H 1.080699 3.718083 5.560465 1.799497 3.198871 19 H 4.022293 5.612629 5.937893 5.102572 4.438415 16 17 18 19 16 S 0.000000 17 O 1.407867 0.000000 18 H 3.813027 4.418270 0.000000 19 H 3.692452 3.429048 3.725445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630743 0.5558142 0.5090489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5122009440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000416 -0.000018 0.000342 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132032643199E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017310 -0.000030329 -0.000011783 2 6 0.000008032 -0.000002372 0.000032865 3 6 0.000061349 -0.000005772 0.000095371 4 6 0.000080792 -0.000003056 0.000044924 5 6 0.000074316 -0.000033770 0.000017288 6 6 0.000022385 -0.000039479 -0.000006951 7 1 0.000020707 0.000000394 0.000014971 8 1 -0.000008459 0.000000237 -0.000001730 9 1 -0.000001834 0.000002152 0.000002901 10 6 0.000149006 0.000030798 0.000157827 11 6 0.000091321 0.000015657 0.000025792 12 1 0.000008381 -0.000004907 0.000001940 13 1 0.000000097 -0.000005160 -0.000001655 14 1 0.000008019 0.000000165 0.000000039 15 8 -0.000360111 0.000043629 -0.000002594 16 16 -0.000371659 0.000092538 -0.000227368 17 8 0.000213633 -0.000067349 -0.000161353 18 1 0.000008837 0.000003019 0.000002897 19 1 0.000012497 0.000003606 0.000016618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371659 RMS 0.000093471 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041170719 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.57631 # 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 2.720611 -1.205626 -0.547055 2 6 0 1.625053 -1.546954 0.158179 3 6 0 0.821166 -0.550435 0.887257 4 6 0 1.223737 0.874664 0.751543 5 6 0 2.451728 1.156746 -0.011773 6 6 0 3.153910 0.184517 -0.624591 7 1 0 -0.836198 -0.267454 2.214926 8 1 0 3.318678 -1.945241 -1.077337 9 1 0 1.293119 -2.582668 0.229763 10 6 0 -0.222053 -0.943014 1.637486 11 6 0 0.512545 1.884162 1.280631 12 1 0 2.761285 2.201147 -0.060975 13 1 0 4.058618 0.395610 -1.191845 14 1 0 0.790794 2.923440 1.181234 15 8 0 -2.079956 1.289588 -0.868489 16 16 0 -2.321887 -0.095823 -0.915693 17 8 0 -3.155574 -1.020014 -0.257915 18 1 0 -0.404618 1.748486 1.835876 19 1 0 -0.526462 -1.974078 1.743419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873081 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438878 2.875331 2.468929 1.346787 7 H 4.599956 3.453271 2.142344 2.772951 4.218648 8 H 1.088997 2.133893 3.470256 3.960485 3.392544 9 H 2.130123 1.089958 2.187467 3.497172 3.922236 10 C 3.674297 2.442313 1.343603 2.485791 3.778645 11 C 4.214592 3.777583 2.485408 1.343434 2.441286 12 H 3.441515 3.922667 3.497771 2.187188 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.874460 4.661229 3.486424 2.137653 2.702438 15 O 5.419857 4.777772 3.858087 3.702844 4.613867 16 S 5.176325 4.340198 3.651860 4.036455 5.017311 17 O 5.886222 4.827545 4.164899 4.877210 6.020026 18 H 4.916522 4.218312 2.772627 2.142635 3.452923 19 H 4.047255 2.706369 2.139129 3.487455 4.663944 6 7 8 9 10 6 C 0.000000 7 H 4.918139 0.000000 8 H 2.183574 5.560302 0.000000 9 H 3.442350 3.719554 2.493534 0.000000 10 C 4.217279 1.080274 4.572910 2.639299 0.000000 11 C 3.673619 2.705821 5.300823 4.654696 2.942772 12 H 2.130402 4.920934 4.305370 5.012477 4.655193 13 H 1.088501 6.000414 2.457683 4.305705 5.302941 14 H 4.043144 3.727926 5.932571 5.610246 4.022872 15 O 5.354812 3.671343 6.297061 5.251491 3.836173 16 S 5.490690 3.469511 5.938219 4.534836 3.412588 17 O 6.433889 3.472865 6.591164 4.740315 3.493425 18 H 4.600328 2.096176 5.999447 4.921464 2.704969 19 H 4.879768 1.797448 4.768920 2.443852 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.637654 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080464 2.438775 4.764463 0.000000 15 O 3.419546 4.992057 6.211751 3.887421 0.000000 16 S 4.096119 5.643159 6.405358 4.816829 1.407168 17 O 4.925085 6.739724 7.410856 5.761580 2.619927 18 H 1.080691 3.718318 5.560382 1.799468 3.214177 19 H 4.022403 5.612273 5.937521 5.102637 4.459475 16 17 18 19 16 S 0.000000 17 O 1.407777 0.000000 18 H 3.827340 4.429031 0.000000 19 H 3.717831 3.439158 3.725704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557927 0.5534735 0.5072974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2587922981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132455995028E-01 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-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 -0.000015976 -0.000029939 -0.000008711 2 6 0.000007452 -0.000003114 0.000032132 3 6 0.000055572 -0.000006121 0.000089315 4 6 0.000073769 -0.000003288 0.000039595 5 6 0.000068851 -0.000032701 0.000014851 6 6 0.000021222 -0.000038695 -0.000005665 7 1 0.000019593 0.000000285 0.000013532 8 1 -0.000007869 0.000000100 -0.000001244 9 1 -0.000001699 0.000002005 0.000002906 10 6 0.000139920 0.000029559 0.000145423 11 6 0.000082454 0.000014326 0.000018189 12 1 0.000007741 -0.000004729 0.000001630 13 1 0.000000133 -0.000005038 -0.000001388 14 1 0.000007170 -0.000000036 -0.000000581 15 8 -0.000347992 0.000033683 0.000005386 16 16 -0.000343458 0.000092200 -0.000199095 17 8 0.000213286 -0.000054925 -0.000163827 18 1 0.000007982 0.000002845 0.000002104 19 1 0.000011849 0.000003582 0.000015450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347992 RMS 0.000088097 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044724403 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.84552 # 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 2.719714 -1.208039 -0.547872 2 6 0 1.625697 -1.547677 0.160553 3 6 0 0.826495 -0.550110 0.893354 4 6 0 1.229421 0.874584 0.754476 5 6 0 2.456887 1.154577 -0.010486 6 6 0 3.155863 0.181244 -0.625212 7 1 0 -0.823178 -0.264838 2.229957 8 1 0 3.314442 -1.948380 -1.080856 9 1 0 1.291665 -2.582720 0.232189 10 6 0 -0.212558 -0.941392 1.649954 11 6 0 0.518826 1.885371 1.281858 12 1 0 2.768635 2.198321 -0.059417 13 1 0 4.060048 0.390755 -1.193892 14 1 0 0.797446 2.924336 1.180430 15 8 0 -2.099579 1.295140 -0.868136 16 16 0 -2.329850 -0.091896 -0.923089 17 8 0 -3.147697 -1.029113 -0.264038 18 1 0 -0.398095 1.751098 1.837827 19 1 0 -0.517367 -1.972128 1.757978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526077 1.473172 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 4.599788 3.453273 2.142267 2.772812 4.218193 8 H 1.088980 2.133898 3.470237 3.960415 3.392556 9 H 2.130157 1.089965 2.187470 3.497085 3.922246 10 C 3.674202 2.442351 1.343568 2.485750 3.778371 11 C 4.214380 3.777340 2.485390 1.343416 2.441371 12 H 3.441550 3.922651 3.497650 2.187208 1.090405 13 H 2.184028 3.393833 3.962031 3.470256 2.134009 14 H 4.874286 4.661013 3.486407 2.137644 2.702605 15 O 5.440042 4.797654 3.881971 3.727194 4.638610 16 S 5.185042 4.352002 3.670413 4.051754 5.029849 17 O 5.876996 4.820215 4.166916 4.880634 6.020311 18 H 4.916176 4.217926 2.772582 2.142600 3.452973 19 H 4.047156 2.706409 2.139082 3.487413 4.663682 6 7 8 9 10 6 C 0.000000 7 H 4.917697 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442364 3.719706 2.493612 0.000000 10 C 4.216984 1.080271 4.572863 2.639451 0.000000 11 C 3.673544 2.706153 5.300522 4.654344 2.942959 12 H 2.130415 4.920315 4.305389 5.012467 4.654810 13 H 1.088504 5.999870 2.457694 4.305717 5.302569 14 H 4.043146 3.728104 5.932289 5.609909 4.022986 15 O 5.377680 3.696067 6.314848 5.267736 3.860531 16 S 5.500580 3.498810 5.943858 4.544693 3.438767 17 O 6.428863 3.493925 6.578106 4.729467 3.505153 18 H 4.600176 2.097250 5.998982 4.920908 2.705407 19 H 4.879470 1.797533 4.768889 2.444064 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080447 2.439242 4.764558 0.000000 15 O 3.439025 5.016898 6.234183 3.904312 0.000000 16 S 4.109298 5.655578 6.413819 4.827258 1.407094 17 O 4.932281 6.742490 7.404879 5.768916 2.620236 18 H 1.080683 3.718564 5.560296 1.799438 3.228804 19 H 4.022522 5.611896 5.937127 5.102710 4.480503 16 17 18 19 16 S 0.000000 17 O 1.407693 0.000000 18 H 3.840698 4.439337 0.000000 19 H 3.742791 3.449124 3.725992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487813 0.5512114 0.5055700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0123431237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsExoIRC.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132853843260E-01 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-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 -0.000014648 -0.000029528 -0.000005788 2 6 0.000006639 -0.000003700 0.000031173 3 6 0.000049936 -0.000006000 0.000082892 4 6 0.000067173 -0.000003217 0.000034510 5 6 0.000063825 -0.000031611 0.000012607 6 6 0.000020270 -0.000038013 -0.000004331 7 1 0.000018366 0.000000248 0.000012095 8 1 -0.000007271 -0.000000059 -0.000000789 9 1 -0.000001598 0.000001893 0.000002877 10 6 0.000130006 0.000028741 0.000132769 11 6 0.000074583 0.000013275 0.000011381 12 1 0.000007156 -0.000004568 0.000001346 13 1 0.000000190 -0.000004939 -0.000001114 14 1 0.000006444 -0.000000214 -0.000001103 15 8 -0.000336320 0.000022166 0.000013107 16 16 -0.000315505 0.000092016 -0.000171184 17 8 0.000212434 -0.000042802 -0.000166064 18 1 0.000007229 0.000002707 0.000001387 19 1 0.000011091 0.000003604 0.000014230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336320 RMS 0.000082962 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048788041 at pt 381 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 12.11473 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11473 2 -0.00952 -11.84552 3 -0.00948 -11.57631 4 -0.00943 -11.30709 5 -0.00938 -11.03788 6 -0.00933 -10.76866 7 -0.00928 -10.49944 8 -0.00922 -10.23022 9 -0.00917 -9.96101 10 -0.00910 -9.69179 11 -0.00904 -9.42258 12 -0.00897 -9.15337 13 -0.00890 -8.88415 14 -0.00882 -8.61493 15 -0.00874 -8.34571 16 -0.00865 -8.07649 17 -0.00856 -7.80726 18 -0.00846 -7.53803 19 -0.00835 -7.26879 20 -0.00823 -6.99956 21 -0.00811 -6.73032 22 -0.00798 -6.46108 23 -0.00784 -6.19184 24 -0.00768 -5.92261 25 -0.00752 -5.65337 26 -0.00734 -5.38413 27 -0.00715 -5.11490 28 -0.00695 -4.84567 29 -0.00673 -4.57644 30 -0.00649 -4.30721 31 -0.00623 -4.03798 32 -0.00595 -3.76875 33 -0.00564 -3.49953 34 -0.00531 -3.23031 35 -0.00494 -2.96109 36 -0.00454 -2.69187 37 -0.00411 -2.42266 38 -0.00365 -2.15345 39 -0.00315 -1.88425 40 -0.00262 -1.61504 41 -0.00207 -1.34584 42 -0.00151 -1.07665 43 -0.00098 -0.80746 44 -0.00050 -0.53828 45 -0.00014 -0.26913 46 0.00000 0.00000 47 -0.00020 0.26915 48 -0.00092 0.53825 49 -0.00238 0.80740 50 -0.00480 1.07658 51 -0.00830 1.34578 52 -0.01287 1.61500 53 -0.01835 1.88421 54 -0.02447 2.15343 55 -0.03091 2.42264 56 -0.03735 2.69184 57 -0.04347 2.96102 58 -0.04899 3.23011 59 -0.05367 3.49900 60 -0.05742 3.76743 61 -0.06031 4.03546 62 -0.06253 4.30359 63 -0.06426 4.57178 64 -0.06563 4.83999 65 -0.06674 5.10852 66 -0.06767 5.37730 67 -0.06845 5.64618 68 -0.06911 5.91506 69 -0.06967 6.18388 70 -0.07014 6.45266 71 -0.07056 6.72146 72 -0.07092 6.99034 73 -0.07125 7.25931 74 -0.07155 7.52836 75 -0.07183 7.79747 76 -0.07209 8.06660 77 -0.07234 8.33575 78 -0.07257 8.60492 79 -0.07278 8.87409 80 -0.07298 9.14328 81 -0.07318 9.41247 82 -0.07336 9.68167 83 -0.07353 9.95088 84 -0.07369 10.22010 85 -0.07385 10.48932 86 -0.07400 10.75855 87 -0.07413 11.02778 88 -0.07426 11.29702 89 -0.07438 11.56625 90 -0.07450 11.83549 91 -0.07460 12.10472 92 -0.07470 12.37396 93 -0.07479 12.64320 94 -0.07486 12.91244 95 -0.07494 13.18167 96 -0.07500 13.45091 97 -0.07506 13.72015 98 -0.07510 13.98938 99 -0.07514 14.25862 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719714 -1.208039 -0.547872 2 6 0 1.625697 -1.547677 0.160553 3 6 0 0.826495 -0.550110 0.893354 4 6 0 1.229421 0.874584 0.754476 5 6 0 2.456887 1.154577 -0.010486 6 6 0 3.155863 0.181244 -0.625212 7 1 0 -0.823178 -0.264838 2.229957 8 1 0 3.314442 -1.948380 -1.080856 9 1 0 1.291665 -2.582720 0.232189 10 6 0 -0.212558 -0.941392 1.649954 11 6 0 0.518826 1.885371 1.281858 12 1 0 2.768635 2.198321 -0.059417 13 1 0 4.060048 0.390755 -1.193892 14 1 0 0.797446 2.924336 1.180430 15 8 0 -2.099579 1.295140 -0.868136 16 16 0 -2.329850 -0.091896 -0.923089 17 8 0 -3.147697 -1.029113 -0.264038 18 1 0 -0.398095 1.751098 1.837827 19 1 0 -0.517367 -1.972128 1.757978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526077 1.473172 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 4.599788 3.453273 2.142267 2.772812 4.218193 8 H 1.088980 2.133898 3.470237 3.960415 3.392556 9 H 2.130157 1.089965 2.187470 3.497085 3.922246 10 C 3.674202 2.442351 1.343568 2.485750 3.778371 11 C 4.214380 3.777340 2.485390 1.343416 2.441371 12 H 3.441550 3.922651 3.497650 2.187208 1.090405 13 H 2.184028 3.393833 3.962031 3.470256 2.134009 14 H 4.874286 4.661013 3.486407 2.137644 2.702605 15 O 5.440042 4.797654 3.881971 3.727194 4.638610 16 S 5.185042 4.352002 3.670413 4.051754 5.029849 17 O 5.876996 4.820215 4.166916 4.880634 6.020311 18 H 4.916176 4.217926 2.772582 2.142600 3.452973 19 H 4.047156 2.706409 2.139082 3.487413 4.663682 6 7 8 9 10 6 C 0.000000 7 H 4.917697 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442364 3.719706 2.493612 0.000000 10 C 4.216984 1.080271 4.572863 2.639451 0.000000 11 C 3.673544 2.706153 5.300522 4.654344 2.942959 12 H 2.130415 4.920315 4.305389 5.012467 4.654810 13 H 1.088504 5.999870 2.457694 4.305717 5.302569 14 H 4.043146 3.728104 5.932289 5.609909 4.022986 15 O 5.377680 3.696067 6.314848 5.267736 3.860531 16 S 5.500580 3.498810 5.943858 4.544693 3.438767 17 O 6.428863 3.493925 6.578106 4.729467 3.505153 18 H 4.600176 2.097250 5.998982 4.920908 2.705407 19 H 4.879470 1.797533 4.768889 2.444064 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080447 2.439242 4.764558 0.000000 15 O 3.439025 5.016898 6.234183 3.904312 0.000000 16 S 4.109298 5.655578 6.413819 4.827258 1.407094 17 O 4.932281 6.742490 7.404879 5.768916 2.620236 18 H 1.080683 3.718564 5.560296 1.799438 3.228804 19 H 4.022522 5.611896 5.937127 5.102710 4.480503 16 17 18 19 16 S 0.000000 17 O 1.407693 0.000000 18 H 3.840698 4.439337 0.000000 19 H 3.742791 3.449124 3.725992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487813 0.5512114 0.5055700 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31870 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16784 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123508 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930873 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968049 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149566 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155898 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.838011 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854835 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847519 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389958 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849363 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842798 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.570561 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.854287 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576604 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840996 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837124 Mulliken charges: 1 1 C -0.123508 2 C -0.188142 3 C 0.069127 4 C 0.031951 5 C -0.149566 6 C -0.155898 7 H 0.161989 8 H 0.145165 9 H 0.152481 10 C -0.389958 11 C -0.330050 12 H 0.150637 13 H 0.148142 14 H 0.157202 15 O -0.570561 16 S 1.145713 17 O -0.576604 18 H 0.159004 19 H 0.162876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021658 2 C -0.035660 3 C 0.069127 4 C 0.031951 5 C 0.001070 6 C -0.007755 10 C -0.065093 11 C -0.013844 15 O -0.570561 16 S 1.145713 17 O -0.576604 APT charges: 1 1 C -0.123508 2 C -0.188142 3 C 0.069127 4 C 0.031951 5 C -0.149566 6 C -0.155898 7 H 0.161989 8 H 0.145165 9 H 0.152481 10 C -0.389958 11 C -0.330050 12 H 0.150637 13 H 0.148142 14 H 0.157202 15 O -0.570561 16 S 1.145713 17 O -0.576604 18 H 0.159004 19 H 0.162876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021658 2 C -0.035660 3 C 0.069127 4 C 0.031951 5 C 0.001070 6 C -0.007755 10 C -0.065093 11 C -0.013844 15 O -0.570561 16 S 1.145713 17 O -0.576604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1790 Y= 0.1586 Z= -1.4934 Tot= 1.9093 N-N= 3.220123431237D+02 E-N=-5.727606067793D+02 KE=-3.406300696755D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.264 13.840 114.519 -39.661 -1.434 43.577 This type of calculation cannot be archived. THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 9 minutes 11.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 15:35:27 2017.