Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13096. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=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=1000,44=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=1000,44=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 -2.94118 0.32508 0. C -2.57427 1.5213 0.60095 C -1.31654 1.61127 1.37172 C -0.80976 0.32018 1.91047 C -1.68946 -0.85705 1.67386 C -2.49043 -0.89914 0.54041 H -3.67594 0.315 -0.80773 H -2.99206 2.46278 0.23915 H -1.4848 -1.75768 2.25566 H -2.88369 -1.83874 0.16535 O -3.02207 -0.14446 2.89618 S -3.7662 1.0682 2.52075 O -5.12728 1.18489 2.09892 C 0.35957 0.18129 2.54974 H 0.71517 -0.76045 2.94326 H 1.04592 0.99849 2.72311 C -0.6897 2.78303 1.55443 H 0.23227 2.88905 2.10546 H -1.04993 3.71845 1.1543 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 =1000 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 -2.941176 0.325077 0.000000 2 6 0 -2.574265 1.521295 0.600946 3 6 0 -1.316536 1.611272 1.371721 4 6 0 -0.809764 0.320179 1.910470 5 6 0 -1.689462 -0.857055 1.673861 6 6 0 -2.490432 -0.899145 0.540413 7 1 0 -3.675943 0.315000 -0.807726 8 1 0 -2.992064 2.462780 0.239153 9 1 0 -1.484802 -1.757676 2.255661 10 1 0 -2.883685 -1.838742 0.165351 11 8 0 -3.022066 -0.144460 2.896183 12 16 0 -3.766196 1.068201 2.520752 13 8 0 -5.127283 1.184890 2.098923 14 6 0 0.359566 0.181291 2.549736 15 1 0 0.715168 -0.760454 2.943261 16 1 0 1.045922 0.998486 2.723108 17 6 0 -0.689695 2.783029 1.554430 18 1 0 0.232270 2.889049 2.105457 19 1 0 -1.049928 3.718446 1.154303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388055 0.000000 3 C 2.485029 1.477861 0.000000 4 C 2.862313 2.504196 1.487948 0.000000 5 C 2.401257 2.755099 2.514558 1.488534 0.000000 6 C 1.412068 2.422648 2.893320 2.487660 1.388535 7 H 1.091973 2.157127 3.463685 3.950139 3.387934 8 H 2.151641 1.091716 2.194350 3.485179 3.844017 9 H 3.398072 3.831013 3.487044 2.211858 1.091556 10 H 2.170889 3.402254 3.976667 3.465188 2.159972 11 O 2.935112 2.871128 2.883646 2.466131 1.943630 12 S 2.754466 2.304701 2.759716 3.110060 2.955784 13 O 3.150210 2.979095 3.902873 4.407291 4.021048 14 C 4.173335 3.768389 2.498376 1.339882 2.458421 15 H 4.817677 4.638231 3.496090 2.135379 2.720837 16 H 4.875013 4.228789 2.789796 2.136364 3.467892 17 C 3.677900 2.460225 1.341390 2.491347 3.776772 18 H 4.591041 3.465681 2.137728 2.779019 4.232331 19 H 4.052677 2.730802 2.135072 3.489654 4.649102 6 7 8 9 10 6 C 0.000000 7 H 2.167271 0.000000 8 H 3.412467 2.485278 0.000000 9 H 2.165743 4.299003 4.914305 0.000000 10 H 1.085432 2.492620 4.303520 2.516514 0.000000 11 O 2.530185 3.789142 3.722688 2.318602 3.216704 12 S 3.069164 3.413828 2.783851 3.641512 3.844094 13 O 3.704745 3.363288 3.106591 4.685182 4.232586 14 C 3.650645 5.251263 4.666627 2.692168 4.503832 15 H 4.008589 5.874382 5.607585 2.511397 4.672390 16 H 4.568475 5.935482 4.961806 3.770875 5.480310 17 C 4.222474 4.537469 2.670846 4.662823 5.301311 18 H 4.920659 5.512394 3.749817 4.956102 5.985415 19 H 4.875865 4.725353 2.487185 5.602679 5.934899 11 12 13 14 15 11 O 0.000000 12 S 1.471470 0.000000 13 O 2.614332 1.429725 0.000000 14 C 3.414905 4.220114 5.596066 0.000000 15 H 3.787952 4.858510 6.215425 1.080832 0.000000 16 H 4.229043 4.816875 6.207480 1.081180 1.803257 17 C 3.976235 3.652297 4.747916 2.976680 4.056940 18 H 4.518642 4.413127 5.623967 2.746915 3.775444 19 H 4.673919 4.033496 4.892447 4.055289 5.135804 16 17 18 19 16 H 0.000000 17 C 2.750049 0.000000 18 H 2.148895 1.079301 0.000000 19 H 3.775171 1.079293 1.799062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5581362 0.9422892 0.8592705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7658906823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644093462904E-02 A.U. after 20 cycles NFock= 19 Conv=0.87D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.55D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.15D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.17073 -1.10934 -1.07007 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90238 -0.85088 -0.77494 -0.74982 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61211 -0.60349 -0.58621 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52821 -0.52114 -0.51495 -0.49411 Alpha occ. eigenvalues -- -0.47357 -0.45720 -0.44432 -0.43758 -0.42659 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01500 0.01498 0.02436 0.04756 Alpha virt. eigenvalues -- 0.07911 0.09705 0.13076 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19319 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20903 0.21112 0.21597 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23368 0.26995 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29137 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996744 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900606 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008142 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877096 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353618 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.853440 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854875 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827421 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624239 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810093 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.628820 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327547 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841800 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839686 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400708 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838121 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838665 Mulliken charges: 1 1 C 0.003256 2 C -0.349814 3 C 0.099394 4 C -0.008142 5 C 0.122904 6 C -0.353618 7 H 0.146560 8 H 0.171436 9 H 0.145125 10 H 0.172579 11 O -0.624239 12 S 1.189907 13 O -0.628820 14 C -0.327547 15 H 0.158200 16 H 0.160314 17 C -0.400708 18 H 0.161879 19 H 0.161335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149816 2 C -0.178378 3 C 0.099394 4 C -0.008142 5 C 0.268029 6 C -0.181039 11 O -0.624239 12 S 1.189907 13 O -0.628820 14 C -0.009034 17 C -0.077494 APT charges: 1 1 C 0.003256 2 C -0.349814 3 C 0.099394 4 C -0.008142 5 C 0.122904 6 C -0.353618 7 H 0.146560 8 H 0.171436 9 H 0.145125 10 H 0.172579 11 O -0.624239 12 S 1.189907 13 O -0.628820 14 C -0.327547 15 H 0.158200 16 H 0.160314 17 C -0.400708 18 H 0.161879 19 H 0.161335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149816 2 C -0.178378 3 C 0.099394 4 C -0.008142 5 C 0.268029 6 C -0.181039 11 O -0.624239 12 S 1.189907 13 O -0.628820 14 C -0.009034 17 C -0.077494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4754 Y= 0.3335 Z= -0.0774 Tot= 2.4990 N-N= 3.477658906823D+02 E-N=-6.237595718158D+02 KE=-3.449011115261D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.199 -15.616 98.132 20.877 -3.365 66.004 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030645 -0.000020639 0.000014775 2 6 0.000016986 0.000018344 0.000019773 3 6 0.000010137 0.000008581 0.000006507 4 6 0.000042372 -0.000045851 -0.000090673 5 6 -0.000043802 0.000002375 0.000060898 6 6 0.000024112 0.000039262 0.000003374 7 1 0.000017037 0.000004834 -0.000014462 8 1 0.000006583 -0.000000683 -0.000011167 9 1 0.000002609 -0.000016763 -0.000022844 10 1 -0.000007548 0.000003910 0.000000707 11 8 0.000029231 -0.000035700 0.000070572 12 16 -0.000042550 0.000003487 -0.000078588 13 8 -0.000003384 0.000009084 0.000016074 14 6 -0.000004129 0.000033874 0.000017529 15 1 -0.000003077 0.000001800 0.000004323 16 1 0.000003972 -0.000003929 -0.000008759 17 6 -0.000011322 0.000005580 0.000007363 18 1 -0.000002368 -0.000005201 0.000002354 19 1 -0.000004213 -0.000002366 0.000002242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090673 RMS 0.000027025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520481 -0.364976 -1.749054 2 6 0 -0.143131 0.827429 -1.164328 3 6 0 1.104847 0.915744 -0.377544 4 6 0 1.611746 -0.375862 0.160048 5 6 0 0.749923 -1.560669 -0.094141 6 6 0 -0.066107 -1.596552 -1.206103 7 1 0 -1.265022 -0.382382 -2.547859 8 1 0 -0.565441 1.770602 -1.516572 9 1 0 0.950885 -2.457230 0.494393 10 1 0 -0.475738 -2.531482 -1.576882 11 8 0 -0.615297 -0.830376 1.162084 12 16 0 -1.349959 0.371520 0.778175 13 8 0 -2.707501 0.492463 0.351419 14 6 0 2.780130 -0.512075 0.802543 15 1 0 3.137850 -1.454179 1.193268 16 1 0 3.462678 0.306695 0.981981 17 6 0 1.730511 2.088056 -0.192968 18 1 0 2.650522 2.194422 0.361523 19 1 0 1.371367 3.023379 -0.594422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380626 0.000000 3 C 2.482534 1.477930 0.000000 4 C 2.862024 2.506287 1.488018 0.000000 5 C 2.404651 2.765115 2.517720 1.486983 0.000000 6 C 1.420574 2.425564 2.892970 2.484279 1.379729 7 H 1.092124 2.153240 3.465787 3.950772 3.386606 8 H 2.148666 1.091786 2.195001 3.486905 3.853682 9 H 3.402278 3.838907 3.487253 2.209212 1.091136 10 H 2.173797 3.400458 3.977440 3.467162 2.154818 11 O 2.949629 2.895419 2.894527 2.484025 1.993804 12 S 2.759954 2.331867 2.767299 3.116466 2.983923 13 O 3.151229 2.997613 3.904427 4.409819 4.045696 14 C 4.174485 3.769391 2.497569 1.340327 2.454656 15 H 4.819441 4.639917 3.495295 2.135253 2.714951 16 H 4.875987 4.228435 2.789017 2.137149 3.464697 17 C 3.675015 2.458303 1.341580 2.491910 3.779486 18 H 4.589152 3.464302 2.137838 2.779570 4.233275 19 H 4.048853 2.727763 2.135460 3.490250 4.652953 6 7 8 9 10 6 C 0.000000 7 H 2.170695 0.000000 8 H 3.418106 2.487631 0.000000 9 H 2.160260 4.297736 4.921157 0.000000 10 H 1.085988 2.486845 4.303442 2.516137 0.000000 11 O 2.548910 3.792957 3.734002 2.354865 3.227254 12 S 3.075539 3.411463 2.799779 3.657354 3.839007 13 O 3.710366 3.354387 3.116320 4.701586 4.224139 14 C 3.648536 5.254072 4.667093 2.687885 4.510027 15 H 4.005321 5.876229 5.608637 2.505465 4.678924 16 H 4.567536 5.940181 4.961001 3.766448 5.487636 17 C 4.222631 4.541123 2.669101 4.662607 5.303101 18 H 4.920265 5.516875 3.748238 4.954219 5.988747 19 H 4.876909 4.729236 2.484157 5.603516 5.935781 11 12 13 14 15 11 O 0.000000 12 S 1.460024 0.000000 13 O 2.604688 1.428169 0.000000 14 C 3.429214 4.223621 5.597027 0.000000 15 H 3.804762 4.862706 6.218220 1.080828 0.000000 16 H 4.237363 4.817387 6.205096 1.080950 1.803006 17 C 3.981988 3.657719 4.747444 2.975470 4.055820 18 H 4.522817 4.415928 5.621848 2.745255 3.773801 19 H 4.677988 4.040049 4.892577 4.054079 5.134668 16 17 18 19 16 H 0.000000 17 C 2.748482 0.000000 18 H 2.146644 1.079442 0.000000 19 H 3.773460 1.079342 1.799233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5518615 0.9381332 0.8573107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4282522931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 4.574427 -1.312362 -3.304203 Rot= 1.000000 -0.000015 -0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.613216759041E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.12D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.80D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.50D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.42D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.22D-09 Max=4.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128338 0.000073066 -0.000255667 2 6 0.001695723 0.000455009 -0.002318136 3 6 0.000158609 -0.000150324 -0.000249617 4 6 0.000342529 -0.000372744 -0.000528390 5 6 0.002853195 -0.001165228 -0.002398810 6 6 0.000186059 -0.000257244 -0.000251371 7 1 -0.000046542 -0.000020333 0.000120425 8 1 0.000128414 0.000022795 -0.000157952 9 1 0.000299832 -0.000141856 -0.000265302 10 1 -0.000113167 0.000081029 0.000093959 11 8 -0.002387997 0.000998678 0.003311097 12 16 -0.002410818 -0.000227632 0.002199682 13 8 -0.000281238 0.000513006 0.000155222 14 6 -0.000082816 0.000253392 0.000211166 15 1 0.000026860 0.000018426 -0.000027185 16 1 -0.000070940 0.000027566 0.000108341 17 6 -0.000126650 -0.000091577 0.000183265 18 1 -0.000046980 -0.000005148 0.000075278 19 1 0.000004265 -0.000010881 -0.000006004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311097 RMS 0.000971583 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 = 0.000006008 at pt 23 Maximum DWI gradient std dev = 0.041546656 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520539 -0.365265 -1.749173 2 6 0 -0.142974 0.827553 -1.164274 3 6 0 1.105031 0.915663 -0.377766 4 6 0 1.612080 -0.376026 0.159607 5 6 0 0.749839 -1.560513 -0.093832 6 6 0 -0.066314 -1.596378 -1.206378 7 1 0 -1.264398 -0.382158 -2.548433 8 1 0 -0.564550 1.770593 -1.517604 9 1 0 0.952197 -2.457946 0.492953 10 1 0 -0.475412 -2.531433 -1.577011 11 8 0 -0.615045 -0.830850 1.162639 12 16 0 -1.350186 0.371678 0.778151 13 8 0 -2.707698 0.492596 0.351397 14 6 0 2.780158 -0.511939 0.802630 15 1 0 3.137920 -1.453969 1.193498 16 1 0 3.462526 0.306912 0.982222 17 6 0 1.730459 2.088034 -0.192833 18 1 0 2.650296 2.194425 0.361923 19 1 0 1.371234 3.023353 -0.594215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381114 0.000000 3 C 2.482743 1.477793 0.000000 4 C 2.862101 2.506287 1.488062 0.000000 5 C 2.404711 2.765108 2.517584 1.486843 0.000000 6 C 1.420066 2.425508 2.892921 2.484387 1.380272 7 H 1.091984 2.153344 3.465592 3.950652 3.386849 8 H 2.148825 1.091739 2.194911 3.486937 3.853702 9 H 3.402263 3.839310 3.487513 2.209289 1.091169 10 H 2.173468 3.400537 3.977243 3.466879 2.154935 11 O 2.950313 2.896148 2.895136 2.484557 1.993499 12 S 2.760211 2.331994 2.767698 3.117159 2.983928 13 O 3.151505 2.997877 3.904813 4.410417 4.045745 14 C 4.174663 3.769303 2.497485 1.340282 2.454658 15 H 4.819638 4.639902 3.495234 2.135200 2.715050 16 H 4.876182 4.228255 2.788894 2.137112 3.464656 17 C 3.675305 2.458102 1.341572 2.491951 3.779328 18 H 4.589437 3.464098 2.137806 2.779576 4.233085 19 H 4.049131 2.727513 2.135432 3.490277 4.652778 6 7 8 9 10 6 C 0.000000 7 H 2.170449 0.000000 8 H 3.417835 2.487314 0.000000 9 H 2.160414 4.297932 4.921728 0.000000 10 H 1.085845 2.487076 4.303360 2.515595 0.000000 11 O 2.549388 3.794080 3.735473 2.356304 3.227563 12 S 3.075699 3.412007 2.800835 3.659109 3.839280 13 O 3.710443 3.355194 3.117616 4.703250 4.224525 14 C 3.648907 5.254037 4.666959 2.687803 4.509965 15 H 4.005845 5.876328 5.608579 2.505219 4.678976 16 H 4.567843 5.940047 4.960729 3.766374 5.487552 17 C 4.222624 4.540911 2.668868 4.662824 5.302952 18 H 4.920337 5.516682 3.747998 4.954318 5.988593 19 H 4.876802 4.728956 2.483810 5.603763 5.935624 11 12 13 14 15 11 O 0.000000 12 S 1.460937 0.000000 13 O 2.605536 1.428138 0.000000 14 C 3.429098 4.223875 5.597255 0.000000 15 H 3.804468 4.862982 6.218481 1.080829 0.000000 16 H 4.237174 4.817473 6.205166 1.080924 1.802972 17 C 3.982283 3.657740 4.747510 2.975344 4.055692 18 H 4.522818 4.415825 5.621782 2.745085 3.773602 19 H 4.678324 4.039912 4.892504 4.053953 5.134541 16 17 18 19 16 H 0.000000 17 C 2.748310 0.000000 18 H 2.146438 1.079431 0.000000 19 H 3.773289 1.079339 1.799256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5516384 0.9379874 0.8572288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4125875824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000029 -0.000002 -0.000023 Rot= 1.000000 -0.000006 0.000005 -0.000003 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) = 0.612978216782E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030022 0.000536584 -0.000153422 2 6 0.001534754 0.000117515 -0.002413135 3 6 0.000159067 -0.000174237 -0.000228497 4 6 0.000212659 -0.000248310 -0.000418127 5 6 0.002641273 -0.001227249 -0.002734804 6 6 0.000422774 -0.000370104 0.000163224 7 1 -0.000107774 -0.000029196 0.000087218 8 1 0.000095642 0.000026787 -0.000117068 9 1 0.000217627 -0.000074131 -0.000193086 10 1 -0.000140409 0.000019402 0.000067405 11 8 -0.002563867 0.001419205 0.002968521 12 16 -0.001966425 -0.000653761 0.002276951 13 8 -0.000298631 0.000474686 0.000140206 14 6 -0.000017028 0.000207613 0.000206529 15 1 0.000027796 0.000014766 -0.000016135 16 1 -0.000056831 0.000041337 0.000102491 17 6 -0.000096650 -0.000074016 0.000192873 18 1 -0.000038101 0.000000269 0.000067480 19 1 0.000004148 -0.000007161 0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002968521 RMS 0.000961817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000490 Magnitude of corrector gradient = 0.0072647878 Magnitude of analytic gradient = 0.0072615598 Magnitude of difference = 0.0000297428 Angle between gradients (degrees)= 0.2332 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004502 at pt 57 Maximum DWI gradient std dev = 0.113469493 at pt 1 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 = 0.30298 NET REACTION COORDINATE UP TO THIS POINT = 0.30298 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520786 -0.361612 -1.750325 2 6 0 -0.132266 0.828270 -1.181100 3 6 0 1.106236 0.914429 -0.379515 4 6 0 1.613651 -0.377727 0.156621 5 6 0 0.768121 -1.568918 -0.112851 6 6 0 -0.063397 -1.598975 -1.205318 7 1 0 -1.273386 -0.384608 -2.541281 8 1 0 -0.556593 1.772731 -1.527369 9 1 0 0.970158 -2.464032 0.477003 10 1 0 -0.486937 -2.529905 -1.571487 11 8 0 -0.628358 -0.823494 1.178083 12 16 0 -1.355378 0.369966 0.784236 13 8 0 -2.709266 0.495152 0.352076 14 6 0 2.780051 -0.510445 0.804155 15 1 0 3.140251 -1.452701 1.192219 16 1 0 3.457741 0.310425 0.990976 17 6 0 1.729796 2.087513 -0.191431 18 1 0 2.647056 2.194416 0.367738 19 1 0 1.371604 3.022779 -0.593991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375057 0.000000 3 C 2.480847 1.477786 0.000000 4 C 2.862259 2.508417 1.488146 0.000000 5 C 2.408359 2.774593 2.520405 1.485420 0.000000 6 C 1.427342 2.428342 2.892610 2.481696 1.373248 7 H 1.092038 2.150190 3.467468 3.951419 3.386387 8 H 2.146255 1.091770 2.195280 3.488589 3.862945 9 H 3.406476 3.847584 3.487999 2.206671 1.090860 10 H 2.175919 3.399343 3.977742 3.468530 2.150880 11 O 2.966560 2.922358 2.907800 2.503737 2.042625 12 S 2.766902 2.359786 2.776742 3.125393 3.012189 13 O 3.153344 3.017040 3.907567 4.414492 4.070474 14 C 4.176487 3.770277 2.496597 1.340672 2.451352 15 H 4.822056 4.641642 3.494405 2.135073 2.709928 16 H 4.878016 4.227792 2.787945 2.137841 3.461852 17 C 3.673348 2.456097 1.341764 2.492396 3.781598 18 H 4.588539 3.462642 2.137962 2.780003 4.233680 19 H 4.046276 2.724370 2.135781 3.490766 4.656111 6 7 8 9 10 6 C 0.000000 7 H 2.173374 0.000000 8 H 3.422770 2.489160 0.000000 9 H 2.155636 4.297387 4.929365 0.000000 10 H 1.086323 2.482197 4.303426 2.514712 0.000000 11 O 2.569271 3.800309 3.750333 2.395440 3.239131 12 S 3.082899 3.411036 2.819454 3.678866 3.835736 13 O 3.716378 3.347723 3.130259 4.723404 4.217797 14 C 3.648024 5.257198 4.667129 2.683141 4.516094 15 H 4.004115 5.878778 5.609477 2.498724 4.685608 16 H 4.568142 5.945037 4.959363 3.761628 5.494922 17 C 4.222997 4.544478 2.666720 4.662662 5.304621 18 H 4.920455 5.521197 3.746014 4.952279 5.991804 19 H 4.877864 4.732674 2.480274 5.604756 5.936495 11 12 13 14 15 11 O 0.000000 12 S 1.451902 0.000000 13 O 2.598325 1.426691 0.000000 14 C 3.443120 4.228154 5.598947 0.000000 15 H 3.820800 4.868187 6.222284 1.080826 0.000000 16 H 4.244642 4.817924 6.202765 1.080737 1.802751 17 C 3.988787 3.663358 4.747240 2.973821 4.054256 18 H 4.526895 4.418321 5.619425 2.743068 3.771535 19 H 4.683365 4.046400 4.892591 4.052432 5.133087 16 17 18 19 16 H 0.000000 17 C 2.746256 0.000000 18 H 2.143609 1.079566 0.000000 19 H 3.771068 1.079388 1.799413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5446957 0.9333511 0.8550051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0322870821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000000 -0.000012 0.000009 Rot= 1.000000 -0.000027 -0.000012 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.535341429753E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.36D-05 Max=3.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.70D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.83D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.00D-07 Max=9.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.17D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.88D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084038 0.000320874 -0.000354786 2 6 0.002614108 0.000404791 -0.003767858 3 6 0.000335462 -0.000293197 -0.000542487 4 6 0.000557699 -0.000471173 -0.000815720 5 6 0.004329228 -0.001789059 -0.004089119 6 6 0.000379782 -0.000429720 -0.000207907 7 1 -0.000131871 -0.000039557 0.000159857 8 1 0.000201574 0.000043257 -0.000248628 9 1 0.000451196 -0.000183218 -0.000381510 10 1 -0.000176906 0.000072736 0.000119321 11 8 -0.003880043 0.001802078 0.005115113 12 16 -0.003668141 -0.000625971 0.003812323 13 8 -0.000549582 0.000874219 0.000179863 14 6 -0.000066426 0.000389954 0.000375805 15 1 0.000052307 0.000030951 -0.000033701 16 1 -0.000121226 0.000061288 0.000191942 17 6 -0.000172998 -0.000153983 0.000359743 18 1 -0.000080437 0.000000110 0.000126742 19 1 0.000010313 -0.000014381 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.005115113 RMS 0.001551736 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 = 0.000004643 at pt 27 Maximum DWI gradient std dev = 0.026512306 at pt 25 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 = 0.30305 NET REACTION COORDINATE UP TO THIS POINT = 0.60604 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521106 -0.358982 -1.751766 2 6 0 -0.121301 0.828997 -1.197640 3 6 0 1.107969 0.913014 -0.382075 4 6 0 1.616018 -0.379562 0.152818 5 6 0 0.786021 -1.576584 -0.131199 6 6 0 -0.061002 -1.601203 -1.205200 7 1 0 -1.281433 -0.386704 -2.535066 8 1 0 -0.546396 1.774574 -1.539855 9 1 0 0.991612 -2.471456 0.457537 10 1 0 -0.496710 -2.528656 -1.566804 11 8 0 -0.640989 -0.817351 1.194424 12 16 0 -1.361156 0.368713 0.790626 13 8 0 -2.711296 0.498111 0.352543 14 6 0 2.780005 -0.508727 0.806000 15 1 0 3.143011 -1.451142 1.191051 16 1 0 3.452151 0.314508 1.001229 17 6 0 1.729101 2.086906 -0.189749 18 1 0 2.643135 2.194472 0.374745 19 1 0 1.372026 3.022122 -0.593545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370472 0.000000 3 C 2.479499 1.477603 0.000000 4 C 2.862720 2.510503 1.488280 0.000000 5 C 2.411923 2.783406 2.522834 1.484057 0.000000 6 C 1.433018 2.430959 2.892285 2.479721 1.368040 7 H 1.091982 2.147683 3.468988 3.952214 3.386555 8 H 2.144203 1.091757 2.195373 3.490197 3.871680 9 H 3.410554 3.856316 3.489000 2.204259 1.090721 10 H 2.177680 3.398683 3.977898 3.469773 2.147744 11 O 2.984042 2.950001 2.922048 2.524021 2.090470 12 S 2.774704 2.387950 2.787125 3.135328 3.040446 13 O 3.155892 3.036549 3.911341 4.419937 4.095069 14 C 4.178747 3.771161 2.495711 1.340968 2.448394 15 H 4.824804 4.643340 3.493616 2.134928 2.705454 16 H 4.880506 4.227207 2.786921 2.138438 3.459317 17 C 3.672287 2.454010 1.341945 2.492710 3.783383 18 H 4.588529 3.461072 2.138141 2.780264 4.233877 19 H 4.044414 2.721167 2.136067 3.491138 4.658891 6 7 8 9 10 6 C 0.000000 7 H 2.175546 0.000000 8 H 3.426874 2.490351 0.000000 9 H 2.151750 4.297510 4.937996 0.000000 10 H 1.086632 2.478160 4.303601 2.513231 0.000000 11 O 2.590174 3.808506 3.768727 2.438124 3.251731 12 S 3.091002 3.411339 2.841024 3.703110 3.833991 13 O 3.722598 3.341510 3.146000 4.747724 4.213027 14 C 3.648253 5.260502 4.667059 2.678075 4.521855 15 H 4.003777 5.881554 5.610241 2.491506 4.691947 16 H 4.569520 5.950117 4.957547 3.756521 5.501989 17 C 4.223476 4.547809 2.664248 4.662782 5.306027 18 H 4.920947 5.525550 3.743676 4.950279 5.994679 19 H 4.878813 4.736078 2.476332 5.606147 5.937216 11 12 13 14 15 11 O 0.000000 12 S 1.445145 0.000000 13 O 2.593333 1.425321 0.000000 14 C 3.456779 4.233125 5.601226 0.000000 15 H 3.836711 4.874395 6.227005 1.080826 0.000000 16 H 4.251144 4.818217 6.200208 1.080560 1.802531 17 C 3.995994 3.669197 4.747154 2.972074 4.052596 18 H 4.530830 4.420486 5.616767 2.740802 3.769181 19 H 4.689415 4.052997 4.892773 4.050682 5.131399 16 17 18 19 16 H 0.000000 17 C 2.743853 0.000000 18 H 2.140386 1.079668 0.000000 19 H 3.768474 1.079436 1.799530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5372120 0.9283134 0.8525551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6165547577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000077 -0.000022 -0.000046 Rot= 1.000000 -0.000040 0.000002 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.431080994798E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.24D-08 Max=8.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.93D-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 -0.000101526 0.000309315 -0.000458334 2 6 0.003122758 0.000342348 -0.004454584 3 6 0.000551311 -0.000401765 -0.000859022 4 6 0.000835361 -0.000564114 -0.001175477 5 6 0.004967879 -0.001971753 -0.004833247 6 6 0.000429003 -0.000464048 -0.000309143 7 1 -0.000151544 -0.000042125 0.000162121 8 1 0.000275179 0.000042860 -0.000335613 9 1 0.000567386 -0.000212621 -0.000505878 10 1 -0.000187802 0.000064454 0.000118472 11 8 -0.004462264 0.001931725 0.006261008 12 16 -0.004607904 -0.000650336 0.004775848 13 8 -0.000802230 0.001176169 0.000143437 14 6 -0.000041933 0.000524079 0.000543726 15 1 0.000069175 0.000045335 -0.000028231 16 1 -0.000158019 0.000085220 0.000254002 17 6 -0.000206114 -0.000197279 0.000513500 18 1 -0.000109831 0.000000676 0.000174366 19 1 0.000011116 -0.000018141 0.000013049 ------------------------------------------------------------------- Cartesian Forces: Max 0.006261008 RMS 0.001860909 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 = 0.000003341 at pt 33 Maximum DWI gradient std dev = 0.014764749 at pt 24 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.90915 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521475 -0.357049 -1.753411 2 6 0 -0.110238 0.829504 -1.213862 3 6 0 1.110257 0.911424 -0.385443 4 6 0 1.619100 -0.381472 0.148257 5 6 0 0.803331 -1.583542 -0.149040 6 6 0 -0.058966 -1.603160 -1.205692 7 1 0 -1.288771 -0.388549 -2.529646 8 1 0 -0.534584 1.776056 -1.554212 9 1 0 1.015010 -2.479461 0.435821 10 1 0 -0.505108 -2.527686 -1.562852 11 8 0 -0.653043 -0.811968 1.211259 12 16 0 -1.367340 0.367670 0.797281 13 8 0 -2.713669 0.501444 0.352834 14 6 0 2.780017 -0.506789 0.808170 15 1 0 3.145997 -1.449199 1.190400 16 1 0 3.445945 0.319090 1.012562 17 6 0 1.728372 2.086228 -0.187760 18 1 0 2.638654 2.194531 0.382784 19 1 0 1.372361 3.021454 -0.592577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366798 0.000000 3 C 2.478489 1.477362 0.000000 4 C 2.863389 2.512457 1.488401 0.000000 5 C 2.415243 2.791280 2.524865 1.482847 0.000000 6 C 1.437602 2.433218 2.891889 2.478226 1.363985 7 H 1.091914 2.145665 3.470284 3.953091 3.387061 8 H 2.142426 1.091727 2.195247 3.491659 3.879616 9 H 3.414404 3.864827 3.490222 2.202085 1.090661 10 H 2.179047 3.398300 3.977835 3.470791 2.145294 11 O 3.002254 2.978302 2.937476 2.545178 2.136999 12 S 2.783297 2.416256 2.798749 3.146629 3.068316 13 O 3.158955 3.056143 3.916063 4.426542 4.119264 14 C 4.181384 3.771985 2.494823 1.341238 2.446004 15 H 4.827956 4.645001 3.492859 2.134835 2.701894 16 H 4.883460 4.226573 2.785806 2.138965 3.457272 17 C 3.671877 2.452087 1.342129 2.492868 3.784760 18 H 4.589151 3.459622 2.138348 2.780339 4.233802 19 H 4.043319 2.718223 2.136312 3.491363 4.661170 6 7 8 9 10 6 C 0.000000 7 H 2.177281 0.000000 8 H 3.430274 2.491141 0.000000 9 H 2.148463 4.298060 4.946807 0.000000 10 H 1.086901 2.474818 4.303852 2.511529 0.000000 11 O 2.611621 3.818089 3.789424 2.482789 3.265159 12 S 3.099664 3.412695 2.864709 3.729933 3.833635 13 O 3.729049 3.336333 3.163838 4.774488 4.209896 14 C 3.649314 5.264032 4.666778 2.673075 4.527452 15 H 4.004591 5.884801 5.610868 2.484337 4.698308 16 H 4.571662 5.955293 4.955369 3.751528 5.508875 17 C 4.224020 4.551055 2.661648 4.662966 5.307308 18 H 4.921673 5.529847 3.741192 4.948256 5.997339 19 H 4.879719 4.739407 2.472286 5.607617 5.937952 11 12 13 14 15 11 O 0.000000 12 S 1.439842 0.000000 13 O 2.590005 1.424089 0.000000 14 C 3.470089 4.238558 5.603968 0.000000 15 H 3.852168 4.881164 6.232352 1.080822 0.000000 16 H 4.256815 4.818342 6.197526 1.080422 1.802344 17 C 4.003490 3.675212 4.747158 2.970113 4.050707 18 H 4.534388 4.422355 5.613804 2.738260 3.766485 19 H 4.695871 4.059586 4.892841 4.048715 5.129477 16 17 18 19 16 H 0.000000 17 C 2.741095 0.000000 18 H 2.136730 1.079751 0.000000 19 H 3.765500 1.079476 1.799619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5294657 0.9229973 0.8499633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1808243798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000126 -0.000025 -0.000075 Rot= 1.000000 -0.000048 0.000015 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314311723400E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=4.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.40D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107856 0.000233777 -0.000522623 2 6 0.003310568 0.000221941 -0.004659981 3 6 0.000760338 -0.000474938 -0.001146916 4 6 0.001089405 -0.000604061 -0.001463118 5 6 0.005055290 -0.001910334 -0.005063043 6 6 0.000426000 -0.000443771 -0.000407752 7 1 -0.000150454 -0.000038941 0.000145203 8 1 0.000325497 0.000035270 -0.000394738 9 1 0.000629068 -0.000218242 -0.000588084 10 1 -0.000170578 0.000051150 0.000103228 11 8 -0.004568917 0.001859385 0.006787914 12 16 -0.005139421 -0.000630048 0.005296438 13 8 -0.000978811 0.001391874 0.000087748 14 6 -0.000023114 0.000619522 0.000673912 15 1 0.000076863 0.000058049 -0.000012522 16 1 -0.000183282 0.000099192 0.000290144 17 6 -0.000227543 -0.000230251 0.000637259 18 1 -0.000131183 -0.000000645 0.000207043 19 1 0.000008130 -0.000018929 0.000029888 ------------------------------------------------------------------- Cartesian Forces: Max 0.006787914 RMS 0.001987335 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 = 0.000002202 at pt 45 Maximum DWI gradient std dev = 0.010095572 at pt 47 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.21229 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521859 -0.355696 -1.755220 2 6 0 -0.099170 0.829716 -1.229710 3 6 0 1.113113 0.909675 -0.389612 4 6 0 1.622871 -0.383428 0.142970 5 6 0 0.819977 -1.589801 -0.166422 6 6 0 -0.057187 -1.604892 -1.206692 7 1 0 -1.295427 -0.390173 -2.524981 8 1 0 -0.521476 1.777140 -1.570058 9 1 0 1.039728 -2.487731 0.412343 10 1 0 -0.512183 -2.527000 -1.559624 11 8 0 -0.664599 -0.807141 1.228431 12 16 0 -1.373868 0.366739 0.804181 13 8 0 -2.716312 0.505133 0.352978 14 6 0 2.780064 -0.504663 0.810648 15 1 0 3.149038 -1.446865 1.190480 16 1 0 3.439230 0.324059 1.024673 17 6 0 1.727598 2.085485 -0.185475 18 1 0 2.633691 2.194542 0.391683 19 1 0 1.372508 3.020817 -0.590939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363828 0.000000 3 C 2.477738 1.477088 0.000000 4 C 2.864221 2.514238 1.488494 0.000000 5 C 2.418227 2.798120 2.526485 1.481789 0.000000 6 C 1.441282 2.435078 2.891413 2.477127 1.360811 7 H 1.091846 2.144035 3.471379 3.954045 3.387749 8 H 2.140858 1.091693 2.194956 3.492957 3.886642 9 H 3.417961 3.872838 3.491544 2.200161 1.090659 10 H 2.180118 3.398082 3.977594 3.471625 2.143363 11 O 3.020986 3.006903 2.953943 2.567154 2.182232 12 S 2.792555 2.444569 2.811583 3.159177 3.095654 13 O 3.162459 3.075660 3.921682 4.434203 4.142929 14 C 4.184324 3.772746 2.493932 1.341487 2.444204 15 H 4.831489 4.646611 3.492129 2.134798 2.699285 16 H 4.886727 4.225897 2.784595 2.139415 3.455728 17 C 3.671992 2.450401 1.342309 2.492865 3.785746 18 H 4.590251 3.458352 2.138565 2.780206 4.233473 19 H 4.042897 2.715657 2.136525 3.491446 4.662972 6 7 8 9 10 6 C 0.000000 7 H 2.178684 0.000000 8 H 3.433037 2.491611 0.000000 9 H 2.145670 4.298903 4.955441 0.000000 10 H 1.087137 2.472127 4.304163 2.509706 0.000000 11 O 2.633473 3.828826 3.811894 2.528856 3.279390 12 S 3.108792 3.415023 2.890124 3.758588 3.834553 13 O 3.735735 3.332136 3.183296 4.802977 4.208332 14 C 3.651049 5.267746 4.666321 2.668328 4.532872 15 H 4.006406 5.888508 5.611369 2.477517 4.704711 16 H 4.574360 5.960466 4.952905 3.746828 5.515505 17 C 4.224598 4.554213 2.659038 4.663138 5.308477 18 H 4.922532 5.534045 3.738681 4.946193 5.999757 19 H 4.880611 4.742705 2.468316 5.609048 5.938745 11 12 13 14 15 11 O 0.000000 12 S 1.435634 0.000000 13 O 2.588051 1.422986 0.000000 14 C 3.483065 4.244353 5.607075 0.000000 15 H 3.867107 4.888259 6.238112 1.080815 0.000000 16 H 4.261754 4.818335 6.194728 1.080318 1.802186 17 C 4.011112 3.681386 4.747186 2.967964 4.048610 18 H 4.537506 4.423974 5.610537 2.735446 3.763444 19 H 4.702465 4.066088 4.892657 4.046563 5.127349 16 17 18 19 16 H 0.000000 17 C 2.738022 0.000000 18 H 2.132669 1.079819 0.000000 19 H 3.762187 1.079508 1.799683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5215756 0.9174643 0.8472671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7320144138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000162 -0.000026 -0.000095 Rot= 1.000000 -0.000055 0.000026 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193925024962E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.75D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.34D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=3.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102675 0.000139386 -0.000557251 2 6 0.003295888 0.000090276 -0.004576667 3 6 0.000937009 -0.000515431 -0.001377399 4 6 0.001289576 -0.000608528 -0.001667962 5 6 0.004851425 -0.001735056 -0.004991560 6 6 0.000406929 -0.000403232 -0.000491661 7 1 -0.000139052 -0.000034044 0.000123908 8 1 0.000353013 0.000023123 -0.000425243 9 1 0.000646048 -0.000205495 -0.000631451 10 1 -0.000142897 0.000037753 0.000083509 11 8 -0.004423005 0.001714350 0.006898344 12 16 -0.005375242 -0.000606049 0.005505943 13 8 -0.001075507 0.001529968 0.000034723 14 6 -0.000015582 0.000673574 0.000762254 15 1 0.000076173 0.000067717 0.000008614 16 1 -0.000197314 0.000104850 0.000304577 17 6 -0.000242590 -0.000252064 0.000723701 18 1 -0.000144305 -0.000003349 0.000225043 19 1 0.000002108 -0.000017749 0.000048578 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898344 RMS 0.002001522 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= -0.0004043117 Current lowest Hessian eigenvalue = 0.0000620610 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001371 at pt 45 Maximum DWI gradient std dev = 0.007786375 at pt 47 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.51545 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522226 -0.354817 -1.757162 2 6 0 -0.088163 0.829606 -1.245154 3 6 0 1.116521 0.907793 -0.394532 4 6 0 1.627280 -0.385408 0.137017 5 6 0 0.835972 -1.595417 -0.183401 6 6 0 -0.055562 -1.606449 -1.208120 7 1 0 -1.301486 -0.391620 -2.520953 8 1 0 -0.507415 1.777812 -1.586983 9 1 0 1.065204 -2.495993 0.387584 10 1 0 -0.518067 -2.526581 -1.557057 11 8 0 -0.675742 -0.802712 1.245820 12 16 0 -1.380687 0.365858 0.811298 13 8 0 -2.719151 0.509150 0.353002 14 6 0 2.780115 -0.502394 0.813399 15 1 0 3.151970 -1.444176 1.191420 16 1 0 3.432118 0.329284 1.037287 17 6 0 1.726767 2.084687 -0.182927 18 1 0 2.628336 2.194466 0.401243 19 1 0 1.372378 3.020245 -0.588545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361404 0.000000 3 C 2.477183 1.476799 0.000000 4 C 2.865175 2.515831 1.488552 0.000000 5 C 2.420849 2.803941 2.527715 1.480864 0.000000 6 C 1.444232 2.436555 2.890868 2.476347 1.358309 7 H 1.091778 2.142711 3.472305 3.955063 3.388511 8 H 2.139460 1.091657 2.194549 3.494085 3.892738 9 H 3.421184 3.880167 3.492863 2.198472 1.090692 10 H 2.180968 3.397955 3.977219 3.472323 2.141826 11 O 3.040078 3.035566 2.971327 2.589884 2.226283 12 S 2.802376 2.472786 2.825556 3.172842 3.122436 13 O 3.166340 3.094978 3.928117 4.442786 4.166033 14 C 4.187483 3.773444 2.493044 1.341717 2.442949 15 H 4.835344 4.648166 3.491426 2.134815 2.697564 16 H 4.890171 4.225191 2.783301 2.139792 3.454638 17 C 3.672514 2.448985 1.342482 2.492716 3.786381 18 H 4.591687 3.457287 2.138777 2.779870 4.232917 19 H 4.043047 2.713524 2.136716 3.491402 4.664355 6 7 8 9 10 6 C 0.000000 7 H 2.179833 0.000000 8 H 3.435249 2.491844 0.000000 9 H 2.143286 4.299907 4.963614 0.000000 10 H 1.087341 2.470001 4.304511 2.507850 0.000000 11 O 2.655643 3.840460 3.835650 2.575784 3.294345 12 S 3.118333 3.418178 2.916843 3.788417 3.836590 13 O 3.742669 3.328780 3.203876 4.832537 4.208178 14 C 3.653291 5.271588 4.665729 2.663958 4.538105 15 H 4.009038 5.892611 5.611759 2.471247 4.711146 16 H 4.577425 5.965550 4.950247 3.742537 5.521825 17 C 4.225187 4.557278 2.656524 4.663236 5.309549 18 H 4.923445 5.538102 3.736252 4.944084 6.001923 19 H 4.881514 4.746005 2.464577 5.610353 5.939619 11 12 13 14 15 11 O 0.000000 12 S 1.432240 0.000000 13 O 2.587204 1.421989 0.000000 14 C 3.495730 4.250428 5.610447 0.000000 15 H 3.881471 4.895477 6.244076 1.080801 0.000000 16 H 4.266077 4.818246 6.191826 1.080242 1.802055 17 C 4.018761 3.687700 4.747181 2.965669 4.046345 18 H 4.540189 4.425406 5.606981 2.732391 3.760092 19 H 4.709000 4.072431 4.892107 4.044274 5.125064 16 17 18 19 16 H 0.000000 17 C 2.734699 0.000000 18 H 2.128267 1.079876 0.000000 19 H 3.758607 1.079531 1.799728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136241 0.9117698 0.8444928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2754224407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000186 -0.000027 -0.000107 Rot= 1.000000 -0.000061 0.000037 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.752289158982E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.97D-08 Max=5.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-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 -0.000084857 0.000054191 -0.000567983 2 6 0.003160688 -0.000029780 -0.004336187 3 6 0.001069473 -0.000527416 -0.001537964 4 6 0.001428203 -0.000589492 -0.001792158 5 6 0.004515199 -0.001524990 -0.004763370 6 6 0.000395026 -0.000360904 -0.000553218 7 1 -0.000123990 -0.000029201 0.000104016 8 1 0.000360747 0.000009797 -0.000431705 9 1 0.000630784 -0.000182101 -0.000642491 10 1 -0.000113734 0.000026190 0.000064335 11 8 -0.004165724 0.001560982 0.006748516 12 16 -0.005402816 -0.000589122 0.005505804 13 8 -0.001105892 0.001601822 -0.000006698 14 6 -0.000020017 0.000689045 0.000809182 15 1 0.000069065 0.000073443 0.000030593 16 1 -0.000202004 0.000103720 0.000302335 17 6 -0.000254119 -0.000263837 0.000770810 18 1 -0.000150180 -0.000006752 0.000230042 19 1 -0.000005853 -0.000015595 0.000066142 ------------------------------------------------------------------- Cartesian Forces: Max 0.006748516 RMS 0.001950158 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 = 0.000000813 at pt 45 Maximum DWI gradient std dev = 0.006324318 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.81862 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522532 -0.354322 -1.759208 2 6 0 -0.077272 0.829186 -1.260181 3 6 0 1.120438 0.905810 -0.400124 4 6 0 1.632259 -0.387391 0.130475 5 6 0 0.851383 -1.600468 -0.200038 6 6 0 -0.053982 -1.607880 -1.209917 7 1 0 -1.307032 -0.392933 -2.517430 8 1 0 -0.492736 1.778080 -1.604602 9 1 0 1.090978 -2.504043 0.361986 10 1 0 -0.522896 -2.526403 -1.555075 11 8 0 -0.686569 -0.798555 1.263348 12 16 0 -1.387751 0.364991 0.818605 13 8 0 -2.722124 0.513455 0.352932 14 6 0 2.780142 -0.500041 0.816372 15 1 0 3.154646 -1.441207 1.193258 16 1 0 3.424719 0.334630 1.050153 17 6 0 1.725869 2.083844 -0.180171 18 1 0 2.622684 2.194281 0.411238 19 1 0 1.371896 3.019752 -0.585387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359404 0.000000 3 C 2.476771 1.476508 0.000000 4 C 2.866204 2.517237 1.488578 0.000000 5 C 2.423125 2.808830 2.528607 1.480055 0.000000 6 C 1.446605 2.437696 2.890271 2.475814 1.356318 7 H 1.091710 2.141626 3.473087 3.956118 3.389278 8 H 2.138208 1.091621 2.194073 3.495049 3.897954 9 H 3.424059 3.886727 3.494106 2.196998 1.090745 10 H 2.181652 3.397871 3.976750 3.472916 2.140590 11 O 3.059428 3.064144 2.989526 2.613316 2.269331 12 S 2.812675 2.500837 2.840563 3.187485 3.148712 13 O 3.170549 3.114011 3.935266 4.452153 4.188605 14 C 4.190764 3.774086 2.492167 1.341931 2.442159 15 H 4.839423 4.649660 3.490753 2.134876 2.696601 16 H 4.893665 4.224472 2.781952 2.140101 3.453931 17 C 3.673326 2.447836 1.342643 2.492442 3.786724 18 H 4.593321 3.456426 2.138974 2.779352 4.232173 19 H 4.043648 2.711828 2.136891 3.491256 4.665389 6 7 8 9 10 6 C 0.000000 7 H 2.180784 0.000000 8 H 3.437006 2.491914 0.000000 9 H 2.141243 4.300962 4.971137 0.000000 10 H 1.087520 2.468338 4.304874 2.506035 0.000000 11 O 2.678099 3.852763 3.860279 2.623131 3.309948 12 S 3.128268 3.422002 2.944454 3.818895 3.839595 13 O 3.749873 3.326110 3.225119 4.862626 4.209256 14 C 3.655874 5.275481 4.665049 2.660031 4.543123 15 H 4.012272 5.897004 5.612061 2.465636 4.717552 16 H 4.580679 5.970466 4.947497 3.738714 5.527783 17 C 4.225763 4.560230 2.654186 4.663232 5.310526 18 H 4.924339 5.541971 3.733989 4.941943 6.003825 19 H 4.882432 4.749301 2.461178 5.611483 5.940569 11 12 13 14 15 11 O 0.000000 12 S 1.429437 0.000000 13 O 2.587221 1.421072 0.000000 14 C 3.508131 4.256714 5.613990 0.000000 15 H 3.895234 4.902661 6.250063 1.080782 0.000000 16 H 4.269923 4.818132 6.188843 1.080189 1.801947 17 C 4.026391 3.694136 4.747101 2.963284 4.043970 18 H 4.542501 4.426719 5.603173 2.729157 3.756502 19 H 4.715354 4.078554 4.891111 4.041909 5.122687 16 17 18 19 16 H 0.000000 17 C 2.731216 0.000000 18 H 2.123623 1.079925 0.000000 19 H 3.754857 1.079546 1.799760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5056655 0.9059603 0.8416574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8148627804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000199 -0.000027 -0.000111 Rot= 1.000000 -0.000065 0.000045 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387582066764E-03 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.58D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055011 -0.000013121 -0.000561440 2 6 0.002959831 -0.000126359 -0.004018779 3 6 0.001155089 -0.000516750 -0.001629038 4 6 0.001508557 -0.000556247 -0.001846256 5 6 0.004136825 -0.001319932 -0.004461876 6 6 0.000398425 -0.000323436 -0.000594861 7 1 -0.000108292 -0.000025079 0.000087497 8 1 0.000353505 -0.000002537 -0.000420634 9 1 0.000595600 -0.000154712 -0.000629828 10 1 -0.000086767 0.000017009 0.000047524 11 8 -0.003874267 0.001419049 0.006451830 12 16 -0.005291734 -0.000571556 0.005368534 13 8 -0.001089388 0.001620061 -0.000035214 14 6 -0.000033168 0.000671538 0.000818486 15 1 0.000058055 0.000075091 0.000049711 16 1 -0.000199614 0.000097632 0.000288850 17 6 -0.000262898 -0.000267234 0.000780497 18 1 -0.000150243 -0.000010077 0.000224775 19 1 -0.000014503 -0.000013340 0.000080224 ------------------------------------------------------------------- Cartesian Forces: Max 0.006451830 RMS 0.001862330 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 = 0.000000455 at pt 45 Maximum DWI gradient std dev = 0.005507661 at pt 71 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 2.12181 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522730 -0.354136 -1.761339 2 6 0 -0.066533 0.828487 -1.274787 3 6 0 1.124805 0.903760 -0.406288 4 6 0 1.637732 -0.389360 0.123430 5 6 0 0.866300 -1.605041 -0.216387 6 6 0 -0.052344 -1.609223 -1.212046 7 1 0 -1.312126 -0.394154 -2.514292 8 1 0 -0.477728 1.777969 -1.622585 9 1 0 1.116720 -2.511756 0.335899 10 1 0 -0.526783 -2.526433 -1.553616 11 8 0 -0.697183 -0.794581 1.280979 12 16 0 -1.395023 0.364126 0.826077 13 8 0 -2.725185 0.518009 0.352792 14 6 0 2.780123 -0.497669 0.819505 15 1 0 3.156964 -1.438058 1.195935 16 1 0 3.417131 0.339963 1.063073 17 6 0 1.724897 2.082969 -0.177276 18 1 0 2.616826 2.193986 0.421449 19 1 0 1.371015 3.019337 -0.581528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357736 0.000000 3 C 2.476457 1.476226 0.000000 4 C 2.867262 2.518468 1.488575 0.000000 5 C 2.425087 2.812907 2.529223 1.479345 0.000000 6 C 1.448527 2.438559 2.889638 2.475463 1.354718 7 H 1.091643 2.140730 3.473744 3.957179 3.390008 8 H 2.137089 1.091586 2.193566 3.495863 3.902379 9 H 3.426591 3.892508 3.495233 2.195713 1.090807 10 H 2.182210 3.397803 3.976220 3.473426 2.139585 11 O 3.078981 3.092573 3.008467 2.637413 2.311586 12 S 2.823387 2.528664 2.856477 3.202976 3.174576 13 O 3.175058 3.132704 3.943022 4.462171 4.210709 14 C 4.194067 3.774678 2.491315 1.342128 2.441734 15 H 4.843605 4.651089 3.490115 2.134971 2.696235 16 H 4.897100 4.223762 2.780585 2.140352 3.453520 17 C 3.674312 2.446932 1.342792 2.492075 3.786838 18 H 4.595030 3.455751 2.139149 2.778690 4.231286 19 H 4.044570 2.710531 2.137053 3.491035 4.666149 6 7 8 9 10 6 C 0.000000 7 H 2.181579 0.000000 8 H 3.438395 2.491882 0.000000 9 H 2.139488 4.301990 4.977917 0.000000 10 H 1.087675 2.467039 4.305234 2.504312 0.000000 11 O 2.700858 3.865563 3.885468 2.670601 3.326150 12 S 3.138605 3.426357 2.972596 3.849652 3.843450 13 O 3.757381 3.323995 3.246640 4.892851 4.211412 14 C 3.658636 5.279339 4.664325 2.656563 4.547879 15 H 4.015885 5.901550 5.612297 2.460708 4.723831 16 H 4.583967 5.975144 4.944750 3.735368 5.533331 17 C 4.226301 4.563035 2.652075 4.663124 5.311399 18 H 4.925157 5.545602 3.731944 4.939802 6.005457 19 H 4.883347 4.752551 2.458180 5.612426 5.941562 11 12 13 14 15 11 O 0.000000 12 S 1.427067 0.000000 13 O 2.587898 1.420214 0.000000 14 C 3.520337 4.263165 5.617636 0.000000 15 H 3.908419 4.909710 6.255938 1.080759 0.000000 16 H 4.273436 4.818048 6.185810 1.080154 1.801859 17 C 4.034015 3.700681 4.746925 2.960873 4.041554 18 H 4.544555 4.427984 5.599169 2.725825 3.752775 19 H 4.721478 4.084418 4.889627 4.039531 5.120289 16 17 18 19 16 H 0.000000 17 C 2.727672 0.000000 18 H 2.118861 1.079969 0.000000 19 H 3.751047 1.079554 1.799781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4977321 0.9000716 0.8387690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3527408664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000205 -0.000028 -0.000112 Rot= 1.000000 -0.000068 0.000052 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146429189499E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.37D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.44D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.35D-08 Max=6.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015037 -0.000062201 -0.000543772 2 6 0.002727784 -0.000196682 -0.003670768 3 6 0.001197216 -0.000489811 -0.001658334 4 6 0.001538934 -0.000515335 -0.001843433 5 6 0.003761726 -0.001136240 -0.004133045 6 6 0.000417690 -0.000292096 -0.000621761 7 1 -0.000093027 -0.000021745 0.000074308 8 1 0.000336037 -0.000012775 -0.000398070 9 1 0.000550125 -0.000127564 -0.000601619 10 1 -0.000062874 0.000010034 0.000033122 11 8 -0.003588563 0.001291800 0.006083335 12 16 -0.005092432 -0.000545293 0.005145614 13 8 -0.001043708 0.001596558 -0.000052769 14 6 -0.000050121 0.000628352 0.000795860 15 1 0.000045527 0.000073108 0.000063680 16 1 -0.000192301 0.000088224 0.000268708 17 6 -0.000268284 -0.000264033 0.000757346 18 1 -0.000145975 -0.000012734 0.000212127 19 1 -0.000022716 -0.000011568 0.000089469 ------------------------------------------------------------------- Cartesian Forces: Max 0.006083335 RMS 0.001755709 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 = 0.000000231 at pt 45 Maximum DWI gradient std dev = 0.005157767 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 2.42500 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522768 -0.354197 -1.763542 2 6 0 -0.055979 0.827549 -1.288966 3 6 0 1.129554 0.901676 -0.412916 4 6 0 1.643623 -0.391304 0.115969 5 6 0 0.880814 -1.609218 -0.232494 6 6 0 -0.050546 -1.610509 -1.214489 7 1 0 -1.316799 -0.395313 -2.511449 8 1 0 -0.462632 1.777511 -1.640663 9 1 0 1.142216 -2.519064 0.309587 10 1 0 -0.529791 -2.526643 -1.552652 11 8 0 -0.707691 -0.790732 1.298711 12 16 0 -1.402475 0.363267 0.833690 13 8 0 -2.728300 0.522765 0.352599 14 6 0 2.780048 -0.495344 0.822724 15 1 0 3.158870 -1.434842 1.199319 16 1 0 3.409442 0.345165 1.075897 17 6 0 1.723851 2.082073 -0.174321 18 1 0 2.610843 2.193597 0.431672 19 1 0 1.369715 3.018987 -0.577091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356332 0.000000 3 C 2.476202 1.475956 0.000000 4 C 2.868307 2.519542 1.488551 0.000000 5 C 2.426773 2.816300 2.529627 1.478722 0.000000 6 C 1.450094 2.439201 2.888984 2.475235 1.353420 7 H 1.091578 2.139982 3.474286 3.958212 3.390679 8 H 2.136093 1.091551 2.193059 3.496545 3.906113 9 H 3.428802 3.897546 3.496231 2.194598 1.090873 10 H 2.182670 3.397739 3.975650 3.473859 2.138759 11 O 3.098733 3.120838 3.028099 2.662160 2.353265 12 S 2.834475 2.556223 2.873166 3.219194 3.200133 13 O 3.179856 3.151020 3.951281 4.472720 4.232421 14 C 4.197296 3.775226 2.490503 1.342308 2.441575 15 H 4.847763 4.652444 3.489519 2.135087 2.696301 16 H 4.900388 4.223082 2.779238 2.140553 3.453326 17 C 3.675368 2.446234 1.342927 2.491645 3.786782 18 H 4.596709 3.455231 2.139300 2.777930 4.230309 19 H 4.045680 2.709570 2.137203 3.490765 4.666696 6 7 8 9 10 6 C 0.000000 7 H 2.182247 0.000000 8 H 3.439493 2.491793 0.000000 9 H 2.137981 4.302943 4.983931 0.000000 10 H 1.087811 2.466017 4.305577 2.502718 0.000000 11 O 2.723976 3.878748 3.910990 2.718024 3.342949 12 S 3.149371 3.431143 3.000969 3.880460 3.848089 13 O 3.765234 3.322344 3.268139 4.922953 4.214536 14 C 3.661433 5.283075 4.663596 2.653534 4.552320 15 H 4.019662 5.906102 5.612485 2.456432 4.729862 16 H 4.587161 5.979525 4.942093 3.732473 5.538421 17 C 4.226771 4.565651 2.650213 4.662931 5.312152 18 H 4.925856 5.548945 3.730141 4.937706 6.006812 19 H 4.884224 4.755686 2.455595 5.613195 5.942546 11 12 13 14 15 11 O 0.000000 12 S 1.425020 0.000000 13 O 2.589066 1.419401 0.000000 14 C 3.532442 4.269758 5.621340 0.000000 15 H 3.921104 4.916579 6.261624 1.080734 0.000000 16 H 4.276763 4.818043 6.182765 1.080134 1.801789 17 C 4.041686 3.707331 4.746656 2.958501 4.039165 18 H 4.546498 4.429272 5.595032 2.722491 3.749025 19 H 4.727389 4.090011 4.887656 4.037207 5.117939 16 17 18 19 16 H 0.000000 17 C 2.724172 0.000000 18 H 2.114117 1.080009 0.000000 19 H 3.747290 1.079557 1.799796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4898413 0.8941286 0.8358285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8903478272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000205 -0.000030 -0.000112 Rot= 1.000000 -0.000070 0.000057 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247031041357E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.30D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.95D-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 0.000032362 -0.000095980 -0.000520424 2 6 0.002485413 -0.000242920 -0.003317724 3 6 0.001202237 -0.000452564 -0.001636790 4 6 0.001529151 -0.000471094 -0.001796619 5 6 0.003409716 -0.000977929 -0.003801228 6 6 0.000449923 -0.000266245 -0.000639297 7 1 -0.000078451 -0.000019144 0.000063641 8 1 0.000312244 -0.000020575 -0.000368670 9 1 0.000500873 -0.000102842 -0.000564361 10 1 -0.000041846 0.000004817 0.000020529 11 8 -0.003327416 0.001177751 0.005689508 12 16 -0.004840405 -0.000506595 0.004873324 13 8 -0.000982148 0.001541771 -0.000062173 14 6 -0.000065980 0.000567299 0.000747807 15 1 0.000033372 0.000068276 0.000071626 16 1 -0.000181820 0.000076856 0.000245245 17 6 -0.000268944 -0.000255925 0.000707473 18 1 -0.000138631 -0.000014428 0.000194646 19 1 -0.000029652 -0.000010529 0.000093489 ------------------------------------------------------------------- Cartesian Forces: Max 0.005689508 RMS 0.001640996 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 = 0.000000093 at pt 33 Maximum DWI gradient std dev = 0.005107895 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.72820 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522593 -0.354458 -1.765813 2 6 0 -0.045637 0.826413 -1.302709 3 6 0 1.134616 0.899586 -0.419899 4 6 0 1.649859 -0.393211 0.108179 5 6 0 0.895009 -1.613067 -0.248395 6 6 0 -0.048494 -1.611761 -1.217246 7 1 0 -1.321050 -0.396438 -2.508850 8 1 0 -0.447645 1.776744 -1.658615 9 1 0 1.167340 -2.525945 0.283237 10 1 0 -0.531941 -2.527010 -1.552192 11 8 0 -0.718204 -0.786967 1.316563 12 16 0 -1.410084 0.362429 0.841429 13 8 0 -2.731451 0.527679 0.352367 14 6 0 2.779921 -0.493126 0.825955 15 1 0 3.160361 -1.431670 1.203225 16 1 0 3.401726 0.350135 1.088515 17 6 0 1.722742 2.081164 -0.171391 18 1 0 2.604813 2.193141 0.441722 19 1 0 1.368008 3.018675 -0.572237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355141 0.000000 3 C 2.475975 1.475704 0.000000 4 C 2.869302 2.520475 1.488511 0.000000 5 C 2.428220 2.819123 2.529872 1.478172 0.000000 6 C 1.451381 2.439673 2.888317 2.475080 1.352359 7 H 1.091513 2.139351 3.474722 3.959187 3.391278 8 H 2.135212 1.091517 2.192572 3.497112 3.909254 9 H 3.430719 3.901902 3.497103 2.193633 1.090936 10 H 2.183049 3.397673 3.975055 3.474217 2.138076 11 O 3.118712 3.148956 3.048393 2.687556 2.394576 12 S 2.845923 2.583472 2.890499 3.236032 3.225486 13 O 3.184950 3.168930 3.959947 4.483698 4.253813 14 C 4.200368 3.775734 2.489745 1.342470 2.441595 15 H 4.851775 4.653714 3.488972 2.135213 2.696650 16 H 4.903460 4.222452 2.777948 2.140714 3.453276 17 C 3.676406 2.445699 1.343047 2.491185 3.786610 18 H 4.598276 3.454833 2.139429 2.777122 4.229292 19 H 4.046853 2.708873 2.137339 3.490469 4.667080 6 7 8 9 10 6 C 0.000000 7 H 2.182808 0.000000 8 H 3.440362 2.491677 0.000000 9 H 2.136687 4.303793 4.989198 0.000000 10 H 1.087930 2.465203 4.305895 2.501271 0.000000 11 O 2.747542 3.892264 3.936686 2.765336 3.360387 12 S 3.160616 3.436303 3.029323 3.911188 3.853494 13 O 3.773479 3.321112 3.289373 4.952774 4.218568 14 C 3.664143 5.286610 4.662894 2.650908 4.556391 15 H 4.023414 5.910520 5.612642 2.452743 4.735524 16 H 4.590162 5.983563 4.939595 3.729985 5.543017 17 C 4.227148 4.568030 2.648601 4.662682 5.312765 18 H 4.926408 5.551955 3.728580 4.935709 6.007891 19 H 4.885023 4.758624 2.453407 5.613814 5.943462 11 12 13 14 15 11 O 0.000000 12 S 1.423222 0.000000 13 O 2.590585 1.418626 0.000000 14 C 3.544561 4.276489 5.625082 0.000000 15 H 3.933415 4.923277 6.267093 1.080708 0.000000 16 H 4.280050 4.818165 6.179749 1.080124 1.801733 17 C 4.049494 3.714089 4.746312 2.956230 4.036869 18 H 4.548498 4.430652 5.590838 2.719252 3.745367 19 H 4.733155 4.095350 4.885234 4.034995 5.115697 16 17 18 19 16 H 0.000000 17 C 2.720811 0.000000 18 H 2.109522 1.080045 0.000000 19 H 3.743690 1.079556 1.799807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4820017 0.8881464 0.8328315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4281667015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000204 -0.000034 -0.000114 Rot= 1.000000 -0.000071 0.000060 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340325962031E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.03D-08 Max=7.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-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 0.000084191 -0.000118166 -0.000495867 2 6 0.002244880 -0.000269331 -0.002973314 3 6 0.001177573 -0.000410036 -0.001576049 4 6 0.001488694 -0.000426355 -0.001717444 5 6 0.003087368 -0.000843471 -0.003478733 6 6 0.000490976 -0.000244920 -0.000651968 7 1 -0.000064586 -0.000017150 0.000054579 8 1 0.000284980 -0.000025999 -0.000335693 9 1 0.000451759 -0.000081340 -0.000522659 10 1 -0.000023220 0.000000874 0.000009075 11 8 -0.003097694 0.001074783 0.005297332 12 16 -0.004560360 -0.000455721 0.004576918 13 8 -0.000913707 0.001464636 -0.000066098 14 6 -0.000076875 0.000495843 0.000680894 15 1 0.000022864 0.000061488 0.000073792 16 1 -0.000169428 0.000064612 0.000220622 17 6 -0.000263478 -0.000244410 0.000637598 18 1 -0.000129141 -0.000015130 0.000174357 19 1 -0.000034796 -0.000010207 0.000092657 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297332 RMS 0.001524724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.005225597 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.03140 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522152 -0.354884 -1.768162 2 6 0 -0.035531 0.825116 -1.315996 3 6 0 1.139921 0.897511 -0.427127 4 6 0 1.656373 -0.395074 0.100146 5 6 0 0.908955 -1.616648 -0.264112 6 6 0 -0.046101 -1.612999 -1.220333 7 1 0 -1.324854 -0.397549 -2.506480 8 1 0 -0.432932 1.775707 -1.676248 9 1 0 1.192019 -2.532398 0.256985 10 1 0 -0.533220 -2.527519 -1.552279 11 8 0 -0.728829 -0.783260 1.334571 12 16 0 -1.417834 0.361632 0.849283 13 8 0 -2.734627 0.532709 0.352105 14 6 0 2.779759 -0.491067 0.829120 15 1 0 3.161475 -1.428641 1.207438 16 1 0 3.394051 0.354791 1.100841 17 6 0 1.721590 2.080249 -0.168571 18 1 0 2.598816 2.192648 0.451434 19 1 0 1.365932 3.018372 -0.567150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354124 0.000000 3 C 2.475753 1.475472 0.000000 4 C 2.870220 2.521282 1.488461 0.000000 5 C 2.429461 2.821475 2.530003 1.477687 0.000000 6 C 1.452444 2.440014 2.887644 2.474960 1.351483 7 H 1.091451 2.138811 3.475055 3.960079 3.391802 8 H 2.134438 1.091482 2.192122 3.497580 3.911887 9 H 3.432371 3.905643 3.497857 2.192801 1.090993 10 H 2.183363 3.397600 3.974443 3.474500 2.137506 11 O 3.138977 3.176955 3.069333 2.713611 2.435705 12 S 2.857736 2.610366 2.908351 3.253393 3.250721 13 O 3.190360 3.186405 3.968930 4.495014 4.274944 14 C 4.203217 3.776204 2.489051 1.342614 2.441719 15 H 4.855539 4.654889 3.488477 2.135342 2.697156 16 H 4.906267 4.221888 2.776749 2.140843 3.453312 17 C 3.677355 2.445285 1.343152 2.490720 3.786363 18 H 4.599670 3.454524 2.139538 2.776312 4.228282 19 H 4.047980 2.708365 2.137460 3.490165 4.667340 6 7 8 9 10 6 C 0.000000 7 H 2.183278 0.000000 8 H 3.441050 2.491556 0.000000 9 H 2.135581 4.304529 4.993759 0.000000 10 H 1.088035 2.464541 4.306180 2.499982 0.000000 11 O 2.771664 3.906110 3.962437 2.812531 3.378551 12 S 3.172401 3.441823 3.057441 3.941771 3.859694 13 O 3.782168 3.320293 3.310145 4.982216 4.223490 14 C 3.666671 5.289879 4.662244 2.648639 4.560047 15 H 4.026985 5.914684 5.612776 2.449571 4.740711 16 H 4.592896 5.987223 4.937309 3.727854 5.547090 17 C 4.227412 4.570134 2.647225 4.662409 5.313223 18 H 4.926798 5.554598 3.727246 4.933857 6.008701 19 H 4.885702 4.761286 2.451576 5.614311 5.944255 11 12 13 14 15 11 O 0.000000 12 S 1.421623 0.000000 13 O 2.592343 1.417884 0.000000 14 C 3.556831 4.283374 5.628864 0.000000 15 H 3.945522 4.929851 6.272360 1.080683 0.000000 16 H 4.283448 4.818461 6.176807 1.080122 1.801689 17 C 4.057546 3.720975 4.745930 2.954112 4.034721 18 H 4.550734 4.432198 5.586669 2.716195 3.741906 19 H 4.738879 4.100475 4.882430 4.032944 5.113615 16 17 18 19 16 H 0.000000 17 C 2.717671 0.000000 18 H 2.105195 1.080076 0.000000 19 H 3.740337 1.079552 1.799816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4742173 0.8821325 0.8297698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9661376863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000203 -0.000039 -0.000119 Rot= 1.000000 -0.000071 0.000061 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426387218459E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.92D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.71D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137558 -0.000132246 -0.000473389 2 6 0.002012984 -0.000280460 -0.002644626 3 6 0.001130500 -0.000366114 -0.001487156 4 6 0.001425936 -0.000382908 -0.001615954 5 6 0.002794943 -0.000729395 -0.003171321 6 6 0.000536615 -0.000227308 -0.000663027 7 1 -0.000051451 -0.000015655 0.000046393 8 1 0.000256200 -0.000029292 -0.000301294 9 1 0.000404891 -0.000063129 -0.000479470 10 1 -0.000006611 -0.000002200 -0.000001722 11 8 -0.002899604 0.000981214 0.004921128 12 16 -0.004269390 -0.000395427 0.004273663 13 8 -0.000844009 0.001372657 -0.000066737 14 6 -0.000080356 0.000420477 0.000601310 15 1 0.000014684 0.000053593 0.000071110 16 1 -0.000155975 0.000052342 0.000196095 17 6 -0.000250833 -0.000230739 0.000554391 18 1 -0.000118164 -0.000014985 0.000152782 19 1 -0.000037916 -0.000010426 0.000087825 ------------------------------------------------------------------- Cartesian Forces: Max 0.004921128 RMS 0.001410902 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005419920 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.33461 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521396 -0.355448 -1.770608 2 6 0 -0.025692 0.823690 -1.328800 3 6 0 1.145405 0.895470 -0.434500 4 6 0 1.663104 -0.396888 0.091951 5 6 0 0.922702 -1.620001 -0.279656 6 6 0 -0.043287 -1.614239 -1.223781 7 1 0 -1.328169 -0.398664 -2.504354 8 1 0 -0.418638 1.774439 -1.693388 9 1 0 1.216209 -2.538435 0.230940 10 1 0 -0.533584 -2.528164 -1.552981 11 8 0 -0.739670 -0.779597 1.352777 12 16 0 -1.425713 0.360899 0.857244 13 8 0 -2.737823 0.537813 0.351818 14 6 0 2.779592 -0.489208 0.832142 15 1 0 3.162286 -1.425837 1.211744 16 1 0 3.386486 0.359073 1.112798 17 6 0 1.720427 2.079331 -0.165944 18 1 0 2.592935 2.192145 0.460656 19 1 0 1.363549 3.018048 -0.562014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353250 0.000000 3 C 2.475522 1.475260 0.000000 4 C 2.871042 2.521978 1.488406 0.000000 5 C 2.430525 2.823434 2.530053 1.477259 0.000000 6 C 1.453328 2.440254 2.886970 2.474847 1.350756 7 H 1.091391 2.138347 3.475291 3.960873 3.392251 8 H 2.133763 1.091446 2.191715 3.497963 3.914084 9 H 3.433788 3.908835 3.498504 2.192090 1.091043 10 H 2.183622 3.397520 3.973824 3.474705 2.137027 11 O 3.159601 3.204864 3.090909 2.740341 2.476813 12 S 2.869939 2.636859 2.926605 3.271193 3.275907 13 O 3.196116 3.203414 3.978150 4.506590 4.295855 14 C 4.205797 3.776637 2.488430 1.342741 2.441891 15 H 4.858978 4.655957 3.488036 2.135467 2.697723 16 H 4.908779 4.221401 2.775662 2.140946 3.453389 17 C 3.678161 2.444954 1.343243 2.490272 3.786074 18 H 4.600851 3.454276 2.139629 2.775539 4.227315 19 H 4.048975 2.707980 2.137565 3.489869 4.667502 6 7 8 9 10 6 C 0.000000 7 H 2.183669 0.000000 8 H 3.441593 2.491444 0.000000 9 H 2.134639 4.305150 4.997664 0.000000 10 H 1.088128 2.463990 4.306428 2.498851 0.000000 11 O 2.796467 3.920319 3.988143 2.859631 3.397556 12 S 3.184798 3.447723 3.085129 3.972172 3.866751 13 O 3.791354 3.319914 3.330276 5.011216 4.229319 14 C 3.668946 5.292836 4.661661 2.646685 4.563255 15 H 4.030258 5.918501 5.612894 2.446848 4.745344 16 H 4.595314 5.990486 4.935272 3.726033 5.550627 17 C 4.227549 4.571932 2.646062 4.662137 5.313516 18 H 4.927023 5.556855 3.726118 4.932193 6.009257 19 H 4.886226 4.763607 2.450054 5.614712 5.944880 11 12 13 14 15 11 O 0.000000 12 S 1.420190 0.000000 13 O 2.594244 1.417175 0.000000 14 C 3.569397 4.290444 5.632704 0.000000 15 H 3.957623 4.936379 6.277474 1.080660 0.000000 16 H 4.287111 4.818981 6.173994 1.080124 1.801654 17 C 4.065964 3.728019 4.745561 2.952186 4.032764 18 H 4.553393 4.433991 5.582620 2.713392 3.738727 19 H 4.744688 4.105450 4.879335 4.031091 5.111730 16 17 18 19 16 H 0.000000 17 C 2.714816 0.000000 18 H 2.101229 1.080104 0.000000 19 H 3.737301 1.079547 1.799822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4664903 0.8760882 0.8266320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5038798514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000204 -0.000045 -0.000128 Rot= 1.000000 -0.000072 0.000061 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505475715056E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.55D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.81D-08 Max=7.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189914 -0.000141079 -0.000455033 2 6 0.001793375 -0.000280318 -0.002335280 3 6 0.001067554 -0.000323559 -0.001379881 4 6 0.001347880 -0.000341839 -0.001500593 5 6 0.002530096 -0.000632026 -0.002881250 6 6 0.000583022 -0.000212784 -0.000674380 7 1 -0.000039113 -0.000014576 0.000038607 8 1 0.000227191 -0.000030750 -0.000266872 9 1 0.000361249 -0.000047975 -0.000436550 10 1 0.000008213 -0.000004703 -0.000012107 11 8 -0.002729800 0.000895910 0.004567226 12 16 -0.003979154 -0.000329626 0.003975088 13 8 -0.000776307 0.001272013 -0.000065725 14 6 -0.000075431 0.000346364 0.000514514 15 1 0.000009044 0.000045331 0.000064823 16 1 -0.000141995 0.000040698 0.000172373 17 6 -0.000230574 -0.000215898 0.000463945 18 1 -0.000106145 -0.000014231 0.000131035 19 1 -0.000039018 -0.000010950 0.000080060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004567226 RMS 0.001301961 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005630124 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.63781 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520279 -0.356136 -1.773181 2 6 0 -0.016149 0.822164 -1.341084 3 6 0 1.151004 0.893476 -0.441923 4 6 0 1.669993 -0.398646 0.083670 5 6 0 0.936284 -1.623160 -0.295026 6 6 0 -0.039981 -1.615497 -1.227629 7 1 0 -1.330944 -0.399802 -2.502511 8 1 0 -0.404898 1.772978 -1.709870 9 1 0 1.239876 -2.544068 0.205199 10 1 0 -0.532979 -2.528943 -1.554385 11 8 0 -0.750822 -0.775967 1.371220 12 16 0 -1.433714 0.360251 0.865312 13 8 0 -2.741039 0.542952 0.351508 14 6 0 2.779462 -0.487576 0.834948 15 1 0 3.162891 -1.423316 1.215936 16 1 0 3.379104 0.362941 1.124309 17 6 0 1.719296 2.078414 -0.163585 18 1 0 2.587263 2.191652 0.469254 19 1 0 1.360944 3.017678 -0.557003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352496 0.000000 3 C 2.475271 1.475067 0.000000 4 C 2.871758 2.522574 1.488347 0.000000 5 C 2.431434 2.825062 2.530047 1.476880 0.000000 6 C 1.454064 2.440416 2.886299 2.474721 1.350149 7 H 1.091332 2.137942 3.475436 3.961560 3.392627 8 H 2.133177 1.091410 2.191357 3.498272 3.915904 9 H 3.434994 3.911536 3.499053 2.191485 1.091085 10 H 2.183833 3.397430 3.973201 3.474835 2.136624 11 O 3.180670 3.232702 3.113113 2.767761 2.518022 12 S 2.882571 2.662900 2.945159 3.289360 3.301089 13 O 3.202255 3.219915 3.987531 4.518357 4.316567 14 C 4.208076 3.777033 2.487886 1.342851 2.442069 15 H 4.862041 4.656912 3.487651 2.135584 2.698282 16 H 4.910978 4.220994 2.774703 2.141029 3.453473 17 C 3.678794 2.444675 1.343319 2.489858 3.785767 18 H 4.601799 3.454066 2.139706 2.774834 4.226422 19 H 4.049778 2.707665 2.137651 3.489591 4.667584 6 7 8 9 10 6 C 0.000000 7 H 2.183992 0.000000 8 H 3.442017 2.491347 0.000000 9 H 2.133841 4.305658 5.000966 0.000000 10 H 1.088210 2.463521 4.306635 2.497876 0.000000 11 O 2.822077 3.934950 4.013714 2.906659 3.417535 12 S 3.197886 3.454051 3.112205 4.002362 3.874752 13 O 3.801090 3.320026 3.349597 5.039721 4.236095 14 C 3.670925 5.295449 4.661153 2.645009 4.566001 15 H 4.033155 5.921907 5.612999 2.444517 4.749374 16 H 4.597388 5.993342 4.933502 3.724481 5.553629 17 C 4.227555 4.573411 2.645087 4.661887 5.313644 18 H 4.927089 5.558719 3.725170 4.930743 6.009579 19 H 4.886577 4.765546 2.448791 5.615036 5.945311 11 12 13 14 15 11 O 0.000000 12 S 1.418900 0.000000 13 O 2.596214 1.416500 0.000000 14 C 3.582410 4.297742 5.636634 0.000000 15 H 3.969927 4.942958 6.282503 1.080639 0.000000 16 H 4.291196 4.819783 6.171368 1.080129 1.801626 17 C 4.074874 3.735262 4.745267 2.950479 4.031025 18 H 4.556656 4.436118 5.578788 2.710892 3.735890 19 H 4.750720 4.110354 4.876057 4.029457 5.110064 16 17 18 19 16 H 0.000000 17 C 2.712283 0.000000 18 H 2.097688 1.080127 0.000000 19 H 3.734623 1.079542 1.799827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4588239 0.8700116 0.8234055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0408766580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000208 -0.000053 -0.000142 Rot= 1.000000 -0.000072 0.000060 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577963613995E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.70D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239172 -0.000146791 -0.000441686 2 6 0.001587916 -0.000272149 -0.002047167 3 6 0.000994329 -0.000284136 -0.001262409 4 6 0.001260133 -0.000303764 -0.001378249 5 6 0.002289763 -0.000548183 -0.002608976 6 6 0.000626936 -0.000200831 -0.000686703 7 1 -0.000027682 -0.000013851 0.000030972 8 1 0.000198802 -0.000030676 -0.000233356 9 1 0.000321186 -0.000035552 -0.000394871 10 1 0.000021360 -0.000006819 -0.000022132 11 8 -0.002583233 0.000818070 0.004237104 12 16 -0.003697409 -0.000262385 0.003688615 13 8 -0.000712269 0.001167676 -0.000064187 14 6 -0.000062318 0.000277255 0.000425167 15 1 0.000005815 0.000037274 0.000056195 16 1 -0.000127834 0.000030143 0.000149836 17 6 -0.000202972 -0.000200609 0.000371487 18 1 -0.000093432 -0.000013113 0.000109915 19 1 -0.000038262 -0.000011559 0.000070445 ------------------------------------------------------------------- Cartesian Forces: Max 0.004237104 RMS 0.001199307 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005813988 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.94101 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518762 -0.356935 -1.775917 2 6 0 -0.006939 0.820561 -1.352809 3 6 0 1.156663 0.891537 -0.449312 4 6 0 1.676989 -0.400347 0.075374 5 6 0 0.949713 -1.626146 -0.310203 6 6 0 -0.036123 -1.616785 -1.231923 7 1 0 -1.333124 -0.400977 -2.501009 8 1 0 -0.391839 1.771362 -1.725532 9 1 0 1.262981 -2.549311 0.179863 10 1 0 -0.531344 -2.529862 -1.556590 11 8 0 -0.762367 -0.772366 1.389929 12 16 0 -1.441833 0.359706 0.873486 13 8 0 -2.744277 0.548091 0.351172 14 6 0 2.779416 -0.486186 0.837469 15 1 0 3.163400 -1.421116 1.219834 16 1 0 3.371979 0.366375 1.135294 17 6 0 1.718249 2.077495 -0.161563 18 1 0 2.581901 2.191180 0.477103 19 1 0 1.358215 3.017241 -0.552271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351843 0.000000 3 C 2.474997 1.474894 0.000000 4 C 2.872366 2.523081 1.488287 0.000000 5 C 2.432207 2.826408 2.530001 1.476545 0.000000 6 C 1.454680 2.440517 2.885637 2.474571 1.349640 7 H 1.091276 2.137588 3.475499 3.962137 3.392936 8 H 2.132673 1.091372 2.191047 3.498518 3.917394 9 H 3.436014 3.913798 3.499514 2.190974 1.091116 10 H 2.184004 3.397331 3.972581 3.474892 2.136284 11 O 3.202267 3.260475 3.135930 2.795874 2.559416 12 S 2.895682 2.688437 2.963919 3.307826 3.326292 13 O 3.208815 3.235862 3.997006 4.530253 4.337082 14 C 4.210044 3.777390 2.487419 1.342945 2.442227 15 H 4.864701 4.657752 3.487320 2.135690 2.698789 16 H 4.912860 4.220667 2.773877 2.141094 3.453545 17 C 3.679240 2.444427 1.343382 2.489487 3.785459 18 H 4.602510 3.453877 2.139771 2.774214 4.225621 19 H 4.050360 2.707381 2.137719 3.489336 4.667603 6 7 8 9 10 6 C 0.000000 7 H 2.184257 0.000000 8 H 3.442343 2.491272 0.000000 9 H 2.133170 4.306062 5.003715 0.000000 10 H 1.088283 2.463114 4.306800 2.497048 0.000000 11 O 2.848611 3.950075 4.039052 2.953613 3.438624 12 S 3.211741 3.460877 3.138496 4.032308 3.883794 13 O 3.811427 3.320695 3.367945 5.067678 4.243868 14 C 3.672588 5.297705 4.660724 2.643578 4.568288 15 H 4.035634 5.924870 5.613093 2.442531 4.752786 16 H 4.599109 5.995792 4.932001 3.723164 5.556110 17 C 4.227434 4.574572 2.644274 4.661671 5.313615 18 H 4.927010 5.560202 3.724376 4.929519 6.009695 19 H 4.886748 4.767085 2.447743 5.615300 5.945540 11 12 13 14 15 11 O 0.000000 12 S 1.417735 0.000000 13 O 2.598190 1.415861 0.000000 14 C 3.596017 4.305319 5.640691 0.000000 15 H 3.982644 4.949692 6.287527 1.080620 0.000000 16 H 4.295857 4.820930 6.168991 1.080135 1.801604 17 C 4.084396 3.742759 4.745114 2.949000 4.029516 18 H 4.560700 4.438677 5.575282 2.708721 3.733427 19 H 4.757114 4.115282 4.872715 4.028051 5.108626 16 17 18 19 16 H 0.000000 17 C 2.710091 0.000000 18 H 2.094601 1.080145 0.000000 19 H 3.732320 1.079537 1.799832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4512228 0.8638992 0.8200769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5766286666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000216 -0.000060 -0.000161 Rot= 1.000000 -0.000072 0.000058 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644285053198E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283695 -0.000150755 -0.000433261 2 6 0.001397557 -0.000258485 -0.001781358 3 6 0.000915401 -0.000248790 -0.001141317 4 6 0.001167110 -0.000268939 -0.001254297 5 6 0.002070967 -0.000475371 -0.002354192 6 6 0.000665713 -0.000190978 -0.000699630 7 1 -0.000017260 -0.000013425 0.000023418 8 1 0.000171624 -0.000029377 -0.000201399 9 1 0.000284737 -0.000025565 -0.000354945 10 1 0.000032855 -0.000008645 -0.000031686 11 8 -0.002454296 0.000747030 0.003929427 12 16 -0.003429116 -0.000197304 0.003418754 13 8 -0.000652530 0.001063507 -0.000062799 14 6 -0.000042148 0.000215545 0.000337085 15 1 0.000004660 0.000029835 0.000046341 16 1 -0.000113736 0.000020969 0.000128705 17 6 -0.000168976 -0.000185344 0.000281234 18 1 -0.000080335 -0.000011836 0.000089990 19 1 -0.000035923 -0.000012075 0.000059929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929427 RMS 0.001103641 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005941233 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 4.24420 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516809 -0.357840 -1.778858 2 6 0 0.001902 0.818902 -1.363930 3 6 0 1.162329 0.889660 -0.456593 4 6 0 1.684043 -0.401986 0.067129 5 6 0 0.962989 -1.628973 -0.325159 6 6 0 -0.031665 -1.618117 -1.236706 7 1 0 -1.334656 -0.402206 -2.499914 8 1 0 -0.379578 1.769629 -1.740225 9 1 0 1.285478 -2.554173 0.155039 10 1 0 -0.528623 -2.530925 -1.559688 11 8 0 -0.774369 -0.768791 1.408920 12 16 0 -1.450067 0.359278 0.881771 13 8 0 -2.747535 0.553201 0.350806 14 6 0 2.779505 -0.485042 0.839645 15 1 0 3.163928 -1.419251 1.223284 16 1 0 3.365190 0.369374 1.145670 17 6 0 1.717346 2.076574 -0.159936 18 1 0 2.576957 2.190732 0.484099 19 1 0 1.355471 3.016726 -0.547945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351276 0.000000 3 C 2.474701 1.474740 0.000000 4 C 2.872868 2.523509 1.488228 0.000000 5 C 2.432863 2.827512 2.529926 1.476248 0.000000 6 C 1.455194 2.440568 2.884986 2.474392 1.349212 7 H 1.091221 2.137277 3.475488 3.962608 3.393183 8 H 2.132241 1.091333 2.190784 3.498711 3.918597 9 H 3.436870 3.915669 3.499892 2.190545 1.091138 10 H 2.184141 3.397222 3.971970 3.474882 2.135998 11 O 3.224460 3.288169 3.159335 2.824666 2.601030 12 S 2.909325 2.713419 2.982806 3.326532 3.351516 13 O 3.215836 3.251203 4.006511 4.542218 4.357385 14 C 4.211701 3.777710 2.487026 1.343024 2.442351 15 H 4.866957 4.658477 3.487041 2.135785 2.699220 16 H 4.914430 4.220412 2.773183 2.141145 3.453593 17 C 3.679501 2.444195 1.343433 2.489162 3.785160 18 H 4.602997 3.453699 2.139827 2.773688 4.224919 19 H 4.050713 2.707104 2.137769 3.489108 4.667569 6 7 8 9 10 6 C 0.000000 7 H 2.184472 0.000000 8 H 3.442586 2.491218 0.000000 9 H 2.132609 4.306372 5.005967 0.000000 10 H 1.088349 2.462755 4.306922 2.496356 0.000000 11 O 2.876161 3.965764 4.064056 3.000463 3.460945 12 S 3.226438 3.468281 3.163843 4.061963 3.893977 13 O 3.822403 3.321992 3.385163 5.095026 4.252692 14 C 3.673931 5.299607 4.660373 2.642367 4.570137 15 H 4.037687 5.927381 5.613179 2.440854 4.755595 16 H 4.600485 5.997848 4.930760 3.722053 5.558100 17 C 4.227199 4.575430 2.643600 4.661495 5.313448 18 H 4.926805 5.561329 3.723714 4.928521 6.009637 19 H 4.886748 4.768235 2.446871 5.615514 5.945575 11 12 13 14 15 11 O 0.000000 12 S 1.416683 0.000000 13 O 2.600125 1.415258 0.000000 14 C 3.610348 4.313228 5.644917 0.000000 15 H 3.995966 4.956687 6.292629 1.080605 0.000000 16 H 4.301241 4.822494 6.166929 1.080141 1.801586 17 C 4.094637 3.750568 4.745175 2.947748 4.028237 18 H 4.565683 4.441766 5.572207 2.706881 3.731341 19 H 4.763998 4.120335 4.869432 4.026867 5.107413 16 17 18 19 16 H 0.000000 17 C 2.708234 0.000000 18 H 2.091969 1.080159 0.000000 19 H 3.730386 1.079533 1.799836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4436945 0.8577483 0.8166333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1107712541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000228 -0.000068 -0.000183 Rot= 1.000000 -0.000072 0.000055 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704902559460E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.46D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322313 -0.000153735 -0.000428946 2 6 0.001222808 -0.000241294 -0.001538541 3 6 0.000834444 -0.000217860 -0.001021630 4 6 0.001072205 -0.000237406 -0.001132741 5 6 0.001871169 -0.000411759 -0.002116374 6 6 0.000697295 -0.000182710 -0.000712034 7 1 -0.000007945 -0.000013237 0.000015993 8 1 0.000146096 -0.000027166 -0.000171487 9 1 0.000251782 -0.000017690 -0.000317065 10 1 0.000042689 -0.000010201 -0.000040569 11 8 -0.002337550 0.000682122 0.003641446 12 16 -0.003177207 -0.000137173 0.003167954 13 8 -0.000597104 0.000962368 -0.000061867 14 6 -0.000016617 0.000162459 0.000253287 15 1 0.000005132 0.000023267 0.000036162 16 1 -0.000099892 0.000013314 0.000109124 17 6 -0.000130110 -0.000170373 0.000196365 18 1 -0.000067174 -0.000010545 0.000071651 19 1 -0.000032335 -0.000012381 0.000049271 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641446 RMS 0.001015175 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005994108 at pt 71 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 4.54738 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514399 -0.358850 -1.782043 2 6 0 0.010339 0.817204 -1.374409 3 6 0 1.167956 0.887850 -0.463704 4 6 0 1.691111 -0.403562 0.058992 5 6 0 0.976097 -1.631653 -0.339852 6 6 0 -0.026576 -1.619502 -1.242017 7 1 0 -1.335497 -0.403504 -2.499296 8 1 0 -0.368220 1.767818 -1.753816 9 1 0 1.307317 -2.558664 0.130844 10 1 0 -0.524775 -2.532140 -1.563764 11 8 0 -0.786872 -0.765244 1.428185 12 16 0 -1.458417 0.358977 0.890173 13 8 0 -2.750815 0.558254 0.350404 14 6 0 2.779782 -0.484136 0.841422 15 1 0 3.164586 -1.417719 1.226166 16 1 0 3.358817 0.371950 1.155354 17 6 0 1.716647 2.075647 -0.158747 18 1 0 2.572538 2.190301 0.490152 19 1 0 1.352823 3.016126 -0.544127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350784 0.000000 3 C 2.474388 1.474602 0.000000 4 C 2.873270 2.523867 1.488170 0.000000 5 C 2.433416 2.828409 2.529831 1.475984 0.000000 6 C 1.455625 2.440580 2.884354 2.474184 1.348852 7 H 1.091168 2.137001 3.475414 3.962978 3.393377 8 H 2.131872 1.091294 2.190563 3.498858 3.919551 9 H 3.437581 3.917196 3.500196 2.190188 1.091152 10 H 2.184249 3.397103 3.971373 3.474814 2.135756 11 O 3.247300 3.315754 3.183287 2.854103 2.642854 12 S 2.923556 2.737800 3.001753 3.345423 3.376748 13 O 3.223348 3.265886 4.015990 4.554198 4.377444 14 C 4.213062 3.777990 2.486702 1.343091 2.442434 15 H 4.868824 4.659093 3.486810 2.135869 2.699568 16 H 4.915706 4.220220 2.772612 2.141185 3.453610 17 C 3.679596 2.443972 1.343474 2.488884 3.784876 18 H 4.603283 3.453526 2.139876 2.773254 4.224317 19 H 4.050853 2.706823 2.137803 3.488905 4.667494 6 7 8 9 10 6 C 0.000000 7 H 2.184645 0.000000 8 H 3.442760 2.491185 0.000000 9 H 2.132145 4.306601 5.007775 0.000000 10 H 1.088407 2.462434 4.307002 2.495789 0.000000 11 O 2.904787 3.982079 4.088619 3.047142 3.484591 12 S 3.242034 3.476346 3.188109 4.091270 3.905387 13 O 3.834046 3.323988 3.401110 5.121701 4.262608 14 C 3.674973 5.301171 4.660094 2.641352 4.571579 15 H 4.039327 5.929455 5.613257 2.439454 4.757839 16 H 4.601539 5.999531 4.929759 3.721125 5.559643 17 C 4.226870 4.576018 2.643042 4.661358 5.313167 18 H 4.926500 5.562135 3.723162 4.927733 6.009439 19 H 4.886598 4.769027 2.446142 5.615687 5.945443 11 12 13 14 15 11 O 0.000000 12 S 1.415734 0.000000 13 O 2.601986 1.414693 0.000000 14 C 3.625511 4.321521 5.649352 0.000000 15 H 4.010057 4.964040 6.297889 1.080592 0.000000 16 H 4.307480 4.824545 6.165247 1.080147 1.801570 17 C 4.105682 3.758752 4.745518 2.946708 4.027173 18 H 4.571738 4.445487 5.569667 2.705356 3.729617 19 H 4.771485 4.125619 4.866331 4.025890 5.106408 16 17 18 19 16 H 0.000000 17 C 2.706690 0.000000 18 H 2.089768 1.080169 0.000000 19 H 3.728796 1.079530 1.799840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4362495 0.8515582 0.8130633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6431554190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000243 -0.000076 -0.000208 Rot= 1.000000 -0.000072 0.000051 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760283005258E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.94D-07 Max=2.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.32D-08 Max=6.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354281 -0.000155967 -0.000427483 2 6 0.001063964 -0.000222144 -0.001319183 3 6 0.000754331 -0.000191238 -0.000907000 4 6 0.000978011 -0.000209056 -0.001016421 5 6 0.001688319 -0.000355988 -0.001895083 6 6 0.000720219 -0.000175492 -0.000722329 7 1 0.000000205 -0.000013218 0.000008822 8 1 0.000122571 -0.000024371 -0.000143988 9 1 0.000222140 -0.000011675 -0.000281410 10 1 0.000050841 -0.000011459 -0.000048524 11 8 -0.002228196 0.000622612 0.003369954 12 16 -0.002943131 -0.000083852 0.002937217 13 8 -0.000545673 0.000866247 -0.000061415 14 6 0.000012294 0.000118295 0.000176056 15 1 0.000006751 0.000017687 0.000026328 16 1 -0.000086478 0.000007196 0.000091210 17 6 -0.000088296 -0.000155832 0.000119082 18 1 -0.000054291 -0.000009322 0.000055140 19 1 -0.000027863 -0.000012421 0.000039026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003369954 RMS 0.000933772 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005962105 at pt 71 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 4.85056 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511514 -0.359963 -1.785509 2 6 0 0.018344 0.815485 -1.384217 3 6 0 1.173505 0.886109 -0.470596 4 6 0 1.698150 -0.405072 0.051015 5 6 0 0.989012 -1.634190 -0.354237 6 6 0 -0.020842 -1.620950 -1.247882 7 1 0 -1.335610 -0.404885 -2.499219 8 1 0 -0.357845 1.765962 -1.766201 9 1 0 1.328442 -2.562794 0.107396 10 1 0 -0.519782 -2.533510 -1.568876 11 8 0 -0.799895 -0.761733 1.447697 12 16 0 -1.466884 0.358808 0.898701 13 8 0 -2.754115 0.563228 0.349962 14 6 0 2.780293 -0.483452 0.842763 15 1 0 3.165476 -1.416500 1.228396 16 1 0 3.352936 0.374127 1.164268 17 6 0 1.716212 2.074713 -0.158032 18 1 0 2.568740 2.189877 0.495198 19 1 0 1.350382 3.015441 -0.540892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350356 0.000000 3 C 2.474062 1.474479 0.000000 4 C 2.873582 2.524163 1.488113 0.000000 5 C 2.433880 2.829127 2.529721 1.475749 0.000000 6 C 1.455984 2.440561 2.883745 2.473950 1.348549 7 H 1.091116 2.136756 3.475290 3.963256 3.393525 8 H 2.131559 1.091255 2.190380 3.498969 3.920294 9 H 3.438167 3.918422 3.500431 2.189892 1.091157 10 H 2.184332 3.396976 3.970798 3.474697 2.135553 11 O 3.270810 3.343182 3.207731 2.884121 2.684834 12 S 2.938426 2.761552 3.020708 3.364451 3.401958 13 O 3.231373 3.279869 4.025390 4.566141 4.397220 14 C 4.214150 3.778232 2.486439 1.343146 2.442477 15 H 4.870333 4.659607 3.486622 2.135943 2.699835 16 H 4.916711 4.220080 2.772152 2.141215 3.453597 17 C 3.679551 2.443756 1.343505 2.488647 3.784611 18 H 4.603398 3.453357 2.139918 2.772902 4.223809 19 H 4.050813 2.706535 2.137822 3.488726 4.667387 6 7 8 9 10 6 C 0.000000 7 H 2.184782 0.000000 8 H 3.442876 2.491168 0.000000 9 H 2.131764 4.306761 5.009198 0.000000 10 H 1.088460 2.462145 4.307043 2.495332 0.000000 11 O 2.934505 3.999060 4.112637 3.093549 3.509611 12 S 3.258573 3.485157 3.211191 4.120166 3.918091 13 O 3.846364 3.326745 3.415673 5.147633 4.273636 14 C 3.675739 5.302422 4.659878 2.640511 4.572662 15 H 4.040591 5.931126 5.613329 2.438303 4.759576 16 H 4.602302 6.000872 4.928970 3.720358 5.560790 17 C 4.226471 4.576372 2.642583 4.661254 5.312803 18 H 4.926121 5.562668 3.722705 4.927130 6.009139 19 H 4.886329 4.769511 2.445530 5.615823 5.945177 11 12 13 14 15 11 O 0.000000 12 S 1.414879 0.000000 13 O 2.603751 1.414166 0.000000 14 C 3.641583 4.330248 5.654031 0.000000 15 H 4.025043 4.971838 6.303374 1.080582 0.000000 16 H 4.314686 4.827155 6.164002 1.080152 1.801555 17 C 4.117594 3.767375 4.746205 2.945856 4.026303 18 H 4.578968 4.449932 5.567752 2.704116 3.728220 19 H 4.779667 4.131237 4.863524 4.025096 5.105590 16 17 18 19 16 H 0.000000 17 C 2.705427 0.000000 18 H 2.087956 1.080175 0.000000 19 H 3.727510 1.079529 1.799844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4289002 0.8453314 0.8093573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1738845867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000262 -0.000084 -0.000235 Rot= 1.000000 -0.000071 0.000047 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810880037074E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.90D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.17D-08 Max=6.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379226 -0.000157328 -0.000427395 2 6 0.000921173 -0.000202288 -0.001123525 3 6 0.000677261 -0.000168545 -0.000799943 4 6 0.000886560 -0.000183694 -0.000907190 5 6 0.001520795 -0.000307091 -0.001690083 6 6 0.000733603 -0.000168780 -0.000728744 7 1 0.000007171 -0.000013292 0.000002058 8 1 0.000101327 -0.000021319 -0.000119173 9 1 0.000195607 -0.000007256 -0.000248138 10 1 0.000057316 -0.000012369 -0.000055295 11 8 -0.002122326 0.000567647 0.003111985 12 16 -0.002727297 -0.000038216 0.002726525 13 8 -0.000497820 0.000776371 -0.000061305 14 6 0.000042546 0.000082701 0.000106998 15 1 0.000009071 0.000013114 0.000017282 16 1 -0.000073674 0.000002525 0.000075052 17 6 -0.000045637 -0.000141789 0.000050747 18 1 -0.000042032 -0.000008208 0.000040594 19 1 -0.000022871 -0.000012185 0.000029549 ------------------------------------------------------------------- Cartesian Forces: Max 0.003111985 RMS 0.000859068 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005848739 at pt 71 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.15374 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508152 -0.361178 -1.789288 2 6 0 0.025900 0.813757 -1.393339 3 6 0 1.178947 0.884438 -0.477233 4 6 0 1.705126 -0.406516 0.043240 5 6 0 1.001706 -1.636591 -0.368263 6 6 0 -0.014469 -1.622463 -1.254311 7 1 0 -1.334977 -0.406360 -2.499741 8 1 0 -0.348505 1.764094 -1.777311 9 1 0 1.348805 -2.566575 0.084806 10 1 0 -0.513653 -2.535034 -1.575054 11 8 0 -0.813435 -0.758265 1.467402 12 16 0 -1.475473 0.358771 0.907366 13 8 0 -2.757429 0.568106 0.349472 14 6 0 2.781080 -0.482969 0.843640 15 1 0 3.166681 -1.415566 1.229919 16 1 0 3.347614 0.375942 1.172350 17 6 0 1.716093 2.073771 -0.157810 18 1 0 2.565646 2.189449 0.499200 19 1 0 1.348247 3.014677 -0.538291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349984 0.000000 3 C 2.473732 1.474369 0.000000 4 C 2.873815 2.524406 1.488059 0.000000 5 C 2.434268 2.829696 2.529600 1.475540 0.000000 6 C 1.456284 2.440517 2.883166 2.473696 1.348292 7 H 1.091065 2.136538 3.475127 3.963455 3.393634 8 H 2.131293 1.091217 2.190230 3.499051 3.920860 9 H 3.438647 3.919392 3.500604 2.189646 1.091155 10 H 2.184394 3.396842 3.970251 3.474543 2.135382 11 O 3.294981 3.370397 3.232593 2.914637 2.726877 12 S 2.953976 2.784668 3.039635 3.383576 3.427114 13 O 3.239924 3.293123 4.034670 4.577998 4.416665 14 C 4.214995 3.778438 2.486229 1.343190 2.442483 15 H 4.871524 4.660030 3.486471 2.136009 2.700029 16 H 4.917476 4.219979 2.771788 2.141236 3.453557 17 C 3.679397 2.443547 1.343529 2.488446 3.784366 18 H 4.603380 3.453193 2.139955 2.772621 4.223385 19 H 4.050630 2.706245 2.137828 3.488567 4.667257 6 7 8 9 10 6 C 0.000000 7 H 2.184890 0.000000 8 H 3.442946 2.491165 0.000000 9 H 2.131454 4.306866 5.010293 0.000000 10 H 1.088507 2.461884 4.307051 2.494970 0.000000 11 O 2.965283 4.016723 4.136015 3.139560 3.536003 12 S 3.276075 3.494787 3.233030 4.148589 3.932125 13 O 3.859345 3.330311 3.428777 5.172758 4.285768 14 C 3.676266 5.303393 4.659718 2.639821 4.573435 15 H 4.041525 5.932435 5.613396 2.437372 4.760876 16 H 4.602814 6.001908 4.928363 3.719730 5.561599 17 C 4.226027 4.576539 2.642205 4.661177 5.312385 18 H 4.925694 5.562978 3.722325 4.926681 6.008773 19 H 4.885974 4.769745 2.445014 5.615926 5.944816 11 12 13 14 15 11 O 0.000000 12 S 1.414108 0.000000 13 O 2.605406 1.413676 0.000000 14 C 3.658606 4.339450 5.658979 0.000000 15 H 4.041011 4.980151 6.309138 1.080573 0.000000 16 H 4.322939 4.830390 6.163246 1.080157 1.801541 17 C 4.130405 3.776495 4.747290 2.945169 4.025602 18 H 4.587441 4.455179 5.566534 2.703122 3.727107 19 H 4.788607 4.137288 4.861112 4.024459 5.104932 16 17 18 19 16 H 0.000000 17 C 2.704406 0.000000 18 H 2.086483 1.080178 0.000000 19 H 3.726484 1.079528 1.799847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4216607 0.8390736 0.8055083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7033057336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000283 -0.000090 -0.000263 Rot= 1.000000 -0.000070 0.000042 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857121652541E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.00D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397145 -0.000157504 -0.000427238 2 6 0.000794423 -0.000182729 -0.000951511 3 6 0.000604873 -0.000149240 -0.000702049 4 6 0.000799391 -0.000161107 -0.000806227 5 6 0.001367373 -0.000264288 -0.001501260 6 6 0.000737150 -0.000162073 -0.000729686 7 1 0.000012967 -0.000013377 -0.000004138 8 1 0.000082571 -0.000018311 -0.000097225 9 1 0.000171957 -0.000004165 -0.000217383 10 1 0.000062134 -0.000012880 -0.000060652 11 8 -0.002017142 0.000516354 0.002865243 12 16 -0.002529418 -0.000000360 0.002535117 13 8 -0.000453062 0.000693373 -0.000061248 14 6 0.000072228 0.000054877 0.000047109 15 1 0.000011680 0.000009495 0.000009326 16 1 -0.000061652 -0.000000841 0.000060701 17 6 -0.000004197 -0.000128316 -0.000007981 18 1 -0.000030734 -0.000007206 0.000028049 19 1 -0.000017689 -0.000011700 0.000021054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865243 RMS 0.000790570 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005667383 at pt 71 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.45691 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504318 -0.362491 -1.793400 2 6 0 0.033003 0.812032 -1.401781 3 6 0 1.184259 0.882837 -0.483592 4 6 0 1.712008 -0.407892 0.035701 5 6 0 1.014149 -1.638859 -0.381885 6 6 0 -0.007481 -1.624041 -1.261294 7 1 0 -1.333591 -0.407935 -2.500901 8 1 0 -0.340212 1.762238 -1.787128 9 1 0 1.368362 -2.570021 0.063171 10 1 0 -0.506426 -2.536705 -1.582289 11 8 0 -0.827468 -0.754854 1.487229 12 16 0 -1.484187 0.358863 0.916183 13 8 0 -2.760753 0.572873 0.348931 14 6 0 2.782173 -0.482659 0.844042 15 1 0 3.168268 -1.414880 1.230718 16 1 0 3.342904 0.377433 1.179556 17 6 0 1.716331 2.072821 -0.158089 18 1 0 2.563312 2.189009 0.502146 19 1 0 1.346500 3.013843 -0.536353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349660 0.000000 3 C 2.473405 1.474271 0.000000 4 C 2.873982 2.524604 1.488007 0.000000 5 C 2.434591 2.830141 2.529472 1.475353 0.000000 6 C 1.456535 2.440456 2.882620 2.473430 1.348076 7 H 1.091015 2.136342 3.474938 3.963587 3.393712 8 H 2.131066 1.091180 2.190106 3.499110 3.921283 9 H 3.439037 3.920147 3.500725 2.189441 1.091148 10 H 2.184440 3.396704 3.969737 3.474361 2.135239 11 O 3.319774 3.397340 3.257793 2.945548 2.768863 12 S 2.970242 2.807167 3.058517 3.402767 3.452181 13 O 3.248997 3.305641 4.043797 4.589728 4.435734 14 C 4.215634 3.778609 2.486066 1.343227 2.442458 15 H 4.872443 4.660372 3.486352 2.136067 2.700163 16 H 4.918035 4.219908 2.771505 2.141252 3.453495 17 C 3.679167 2.443349 1.343546 2.488274 3.784140 18 H 4.603264 3.453037 2.139988 2.772396 4.223030 19 H 4.050349 2.705959 2.137825 3.488425 4.667114 6 7 8 9 10 6 C 0.000000 7 H 2.184973 0.000000 8 H 3.442978 2.491169 0.000000 9 H 2.131203 4.306928 5.011118 0.000000 10 H 1.088549 2.461648 4.307028 2.494690 0.000000 11 O 2.997039 4.035057 4.158676 3.185033 3.563705 12 S 3.294538 3.505299 3.253618 4.176485 3.947492 13 O 3.872953 3.334714 3.440400 5.197021 4.298962 14 C 3.676596 5.304124 4.659604 2.639262 4.573956 15 H 4.042184 5.933434 5.613457 2.436633 4.761814 16 H 4.603121 6.002679 4.927904 3.719223 5.562133 17 C 4.225563 4.576564 2.641893 4.661118 5.311942 18 H 4.925245 5.563115 3.722010 4.926355 6.008371 19 H 4.885568 4.769790 2.444576 5.616000 5.944400 11 12 13 14 15 11 O 0.000000 12 S 1.413414 0.000000 13 O 2.606947 1.413222 0.000000 14 C 3.676586 4.349160 5.664213 0.000000 15 H 4.057996 4.989031 6.315219 1.080566 0.000000 16 H 4.332290 4.834306 6.163015 1.080160 1.801527 17 C 4.144120 3.786163 4.748810 2.944616 4.025042 18 H 4.597184 4.461290 5.566061 2.702333 3.726231 19 H 4.798344 4.143860 4.859176 4.023950 5.104406 16 17 18 19 16 H 0.000000 17 C 2.703585 0.000000 18 H 2.085295 1.080178 0.000000 19 H 3.725672 1.079528 1.799851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4145450 0.8327935 0.8015118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2319640034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000306 -0.000096 -0.000292 Rot= 1.000000 -0.000069 0.000038 -0.000050 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899402426228E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.83D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.09D-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 0.000408303 -0.000156123 -0.000425760 2 6 0.000683503 -0.000164223 -0.000802746 3 6 0.000538341 -0.000132746 -0.000614204 4 6 0.000717705 -0.000141071 -0.000714124 5 6 0.001227056 -0.000226981 -0.001328607 6 6 0.000731143 -0.000154982 -0.000723917 7 1 0.000017639 -0.000013404 -0.000009612 8 1 0.000066409 -0.000015585 -0.000078219 9 1 0.000150950 -0.000002123 -0.000189262 10 1 0.000065353 -0.000012963 -0.000064443 11 8 -0.001910947 0.000467878 0.002628357 12 16 -0.002348699 0.000030255 0.002361743 13 8 -0.000411017 0.000617419 -0.000060937 14 6 0.000099687 0.000033841 -0.000003175 15 1 0.000014249 0.000006722 0.000002596 16 1 -0.000050576 -0.000003102 0.000048175 17 6 0.000034178 -0.000115478 -0.000056965 18 1 -0.000020660 -0.000006314 0.000017458 19 1 -0.000012618 -0.000011019 0.000013639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628357 RMS 0.000727737 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005442340 at pt 71 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.76008 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500027 -0.363898 -1.797858 2 6 0 0.039669 0.810317 -1.409569 3 6 0 1.189433 0.881303 -0.489668 4 6 0 1.718775 -0.409200 0.028419 5 6 0 1.026315 -1.640999 -0.395063 6 6 0 0.000081 -1.625680 -1.268803 7 1 0 -1.331463 -0.409612 -2.502722 8 1 0 -0.332939 1.760412 -1.795679 9 1 0 1.387085 -2.573152 0.042565 10 1 0 -0.498171 -2.538508 -1.590535 11 8 0 -0.841952 -0.751520 1.507090 12 16 0 -1.493035 0.359079 0.925171 13 8 0 -2.764078 0.577519 0.348335 14 6 0 2.783594 -0.482495 0.843973 15 1 0 3.170276 -1.414401 1.230802 16 1 0 3.338844 0.378644 1.185865 17 6 0 1.716955 2.071866 -0.158864 18 1 0 2.561764 2.188551 0.504057 19 1 0 1.345205 3.012950 -0.535090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349378 0.000000 3 C 2.473087 1.474183 0.000000 4 C 2.874095 2.524764 1.487957 0.000000 5 C 2.434860 2.830486 2.529342 1.475184 0.000000 6 C 1.456744 2.440382 2.882113 2.473160 1.347892 7 H 1.090966 2.136167 3.474732 3.963663 3.393767 8 H 2.130872 1.091145 2.190003 3.499154 3.921594 9 H 3.439354 3.920726 3.500800 2.189271 1.091138 10 H 2.184472 3.396565 3.969260 3.474164 2.135120 11 O 3.345123 3.423959 3.283243 2.976740 2.810656 12 S 2.987247 2.829100 3.077356 3.422008 3.477133 13 O 3.258578 3.317441 4.052750 4.601297 4.454385 14 C 4.216100 3.778749 2.485939 1.343257 2.442411 15 H 4.873136 4.660647 3.486261 2.136120 2.700250 16 H 4.918425 4.219855 2.771290 2.141262 3.453416 17 C 3.678893 2.443166 1.343559 2.488125 3.783932 18 H 4.603083 3.452892 2.140019 2.772214 4.222733 19 H 4.050008 2.705685 2.137813 3.488296 4.666963 6 7 8 9 10 6 C 0.000000 7 H 2.185037 0.000000 8 H 3.442981 2.491177 0.000000 9 H 2.131002 4.306959 5.011726 0.000000 10 H 1.088587 2.461434 4.306982 2.494476 0.000000 11 O 3.029646 4.054024 4.180572 3.229827 3.592603 12 S 3.313938 3.516737 3.273008 4.203815 3.964157 13 O 3.887132 3.339961 3.450575 5.220381 4.313140 14 C 3.676770 5.304655 4.659525 2.638813 4.574276 15 H 4.042622 5.934176 5.613514 2.436058 4.762464 16 H 4.603265 6.003231 4.927563 3.718816 5.562451 17 C 4.225100 4.576489 2.641635 4.661070 5.311498 18 H 4.924796 5.563127 3.721747 4.926120 6.007962 19 H 4.885139 4.769702 2.444199 5.616046 5.943963 11 12 13 14 15 11 O 0.000000 12 S 1.412788 0.000000 13 O 2.608376 1.412801 0.000000 14 C 3.695495 4.359403 5.669740 0.000000 15 H 4.075993 4.998510 6.321633 1.080559 0.000000 16 H 4.342754 4.838946 6.163332 1.080163 1.801512 17 C 4.158716 3.796419 4.750787 2.944174 4.024595 18 H 4.608187 4.468299 5.566352 2.701710 3.725548 19 H 4.808887 4.151024 4.857775 4.023545 5.103988 16 17 18 19 16 H 0.000000 17 C 2.702928 0.000000 18 H 2.084341 1.080177 0.000000 19 H 3.725030 1.079529 1.799854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4075664 0.8265021 0.7973660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7605277779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000330 -0.000100 -0.000319 Rot= 1.000000 -0.000067 0.000033 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938080047098E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.64D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413189 -0.000152934 -0.000422035 2 6 0.000587947 -0.000147251 -0.000676363 3 6 0.000478408 -0.000118496 -0.000536750 4 6 0.000642372 -0.000123341 -0.000631123 5 6 0.001099059 -0.000194604 -0.001172007 6 6 0.000716274 -0.000147237 -0.000710757 7 1 0.000021269 -0.000013318 -0.000014270 8 1 0.000052864 -0.000013301 -0.000062157 9 1 0.000132361 -0.000000882 -0.000163848 10 1 0.000067071 -0.000012629 -0.000066597 11 8 -0.001803069 0.000421439 0.002400931 12 16 -0.002184105 0.000054581 0.002204814 13 8 -0.000371364 0.000548358 -0.000060072 14 6 0.000123613 0.000018502 -0.000043889 15 1 0.000016529 0.000004679 -0.000002860 16 1 -0.000040583 -0.000004468 0.000037426 17 6 0.000068066 -0.000103379 -0.000096516 18 1 -0.000012013 -0.000005520 0.000008750 19 1 -0.000007888 -0.000010200 0.000007324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400931 RMS 0.000670043 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005200074 at pt 71 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.06325 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495302 -0.365389 -1.802662 2 6 0 0.045929 0.808620 -1.416754 3 6 0 1.194469 0.879836 -0.495470 4 6 0 1.725414 -0.410441 0.021405 5 6 0 1.038184 -1.643017 -0.407770 6 6 0 0.008159 -1.627370 -1.276790 7 1 0 -1.328617 -0.411389 -2.505209 8 1 0 -0.326618 1.758626 -1.803046 9 1 0 1.404964 -2.575986 0.023036 10 1 0 -0.488985 -2.540424 -1.599709 11 8 0 -0.856837 -0.748284 1.526892 12 16 0 -1.502025 0.359413 0.934351 13 8 0 -2.767397 0.582036 0.347684 14 6 0 2.785349 -0.482447 0.843450 15 1 0 3.172722 -1.414089 1.230207 16 1 0 3.335451 0.379620 1.191282 17 6 0 1.717976 2.070909 -0.160120 18 1 0 2.561001 2.188075 0.504980 19 1 0 1.344403 3.012011 -0.534495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349131 0.000000 3 C 2.472785 1.474103 0.000000 4 C 2.874166 2.524892 1.487910 0.000000 5 C 2.435085 2.830750 2.529210 1.475032 0.000000 6 C 1.456918 2.440300 2.881645 2.472891 1.347737 7 H 1.090918 2.136009 3.474518 3.963696 3.393805 8 H 2.130703 1.091111 2.189916 3.499187 3.921818 9 H 3.439611 3.921164 3.500837 2.189126 1.091124 10 H 2.184493 3.396425 3.968821 3.473960 2.135019 11 O 3.370942 3.450216 3.308863 3.008097 2.852117 12 S 3.005007 2.850551 3.096176 3.441294 3.501953 13 O 3.268641 3.328571 4.061523 4.612680 4.472586 14 C 4.216431 3.778862 2.485844 1.343282 2.442347 15 H 4.873650 4.660866 3.486192 2.136168 2.700301 16 H 4.918680 4.219816 2.771128 2.141268 3.453326 17 C 3.678599 2.442998 1.343568 2.487992 3.783740 18 H 4.602866 3.452759 2.140046 2.772064 4.222481 19 H 4.049642 2.705429 2.137797 3.488176 4.666810 6 7 8 9 10 6 C 0.000000 7 H 2.185085 0.000000 8 H 3.442963 2.491184 0.000000 9 H 2.130841 4.306968 5.012166 0.000000 10 H 1.088621 2.461241 4.306918 2.494316 0.000000 11 O 3.062947 4.073563 4.201692 3.273808 3.622528 12 S 3.334232 3.529133 3.291309 4.230561 3.982055 13 O 3.901807 3.346039 3.459393 5.242814 4.328193 14 C 3.676827 5.305025 4.659473 2.638456 4.574447 15 H 4.042893 5.934711 5.613566 2.435618 4.762894 16 H 4.603288 6.003605 4.927312 3.718492 5.562607 17 C 4.224653 4.576349 2.641418 4.661025 5.311072 18 H 4.924361 5.563055 3.721526 4.925948 6.007565 19 H 4.884712 4.769530 2.443872 5.616068 5.943529 11 12 13 14 15 11 O 0.000000 12 S 1.412221 0.000000 13 O 2.609699 1.412411 0.000000 14 C 3.715276 4.370191 5.675553 0.000000 15 H 4.094956 5.008603 6.328379 1.080553 0.000000 16 H 4.354317 4.844336 6.164202 1.080166 1.801495 17 C 4.174149 3.807294 4.753228 2.943818 4.024239 18 H 4.620403 4.476220 5.567399 2.701218 3.725015 19 H 4.820227 4.158838 4.856945 4.023219 5.103653 16 17 18 19 16 H 0.000000 17 C 2.702401 0.000000 18 H 2.083577 1.080175 0.000000 19 H 3.724521 1.079531 1.799858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4007354 0.8202110 0.7930708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2897038185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000354 -0.000104 -0.000346 Rot= 1.000000 -0.000064 0.000028 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973475560573E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.44D-08 Max=4.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412477 -0.000147868 -0.000415523 2 6 0.000507061 -0.000132057 -0.000571122 3 6 0.000425428 -0.000105986 -0.000469583 4 6 0.000573905 -0.000107683 -0.000557130 5 6 0.000982703 -0.000166636 -0.001031188 6 6 0.000693604 -0.000138717 -0.000690124 7 1 0.000023943 -0.000013079 -0.000018050 8 1 0.000041844 -0.000011517 -0.000048943 9 1 0.000115965 -0.000000207 -0.000141159 10 1 0.000067412 -0.000011928 -0.000067156 11 8 -0.001693734 0.000376510 0.002183375 12 16 -0.002034376 0.000073647 0.002062608 13 8 -0.000333897 0.000485836 -0.000058421 14 6 0.000143126 0.000007820 -0.000075523 15 1 0.000018345 0.000003236 -0.000007072 16 1 -0.000031770 -0.000005146 0.000028375 17 6 0.000096517 -0.000092108 -0.000127223 18 1 -0.000004881 -0.000004815 0.000001780 19 1 -0.000003673 -0.000009303 0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183375 RMS 0.000617017 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004967544 at pt 71 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.36643 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490171 -0.366954 -1.807806 2 6 0 0.051835 0.806944 -1.423405 3 6 0 1.199379 0.878430 -0.501019 4 6 0 1.731920 -0.411618 0.014657 5 6 0 1.049744 -1.644917 -0.419990 6 6 0 0.016685 -1.629099 -1.285193 7 1 0 -1.325092 -0.413256 -2.508350 8 1 0 -0.321143 1.756884 -1.809352 9 1 0 1.422003 -2.578548 0.004600 10 1 0 -0.478988 -2.542428 -1.609694 11 8 0 -0.872061 -0.745173 1.546539 12 16 0 -1.511168 0.359858 0.943745 13 8 0 -2.770700 0.586420 0.346979 14 6 0 2.787435 -0.482487 0.842503 15 1 0 3.175601 -1.413903 1.228992 16 1 0 3.332723 0.380403 1.195834 17 6 0 1.719394 2.069954 -0.161833 18 1 0 2.560989 2.187583 0.504987 19 1 0 1.344112 3.011038 -0.534547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348914 0.000000 3 C 2.472500 1.474030 0.000000 4 C 2.874205 2.524995 1.487866 0.000000 5 C 2.435274 2.830951 2.529079 1.474893 0.000000 6 C 1.457065 2.440214 2.881215 2.472631 1.347604 7 H 1.090870 2.135865 3.474304 3.963696 3.393830 8 H 2.130554 1.091080 2.189841 3.499211 3.921978 9 H 3.439822 3.921493 3.500844 2.189003 1.091109 10 H 2.184505 3.396288 3.968419 3.473757 2.134934 11 O 3.397134 3.476093 3.334583 3.039513 2.893114 12 S 3.023528 2.871631 3.115017 3.460636 3.526637 13 O 3.279151 3.339101 4.070123 4.623863 4.490312 14 C 4.216656 3.778952 2.485773 1.343303 2.442274 15 H 4.874026 4.661039 3.486141 2.136212 2.700329 16 H 4.918833 4.219784 2.771010 2.141272 3.453231 17 C 3.678305 2.442849 1.343574 2.487872 3.783563 18 H 4.602635 3.452639 2.140072 2.771934 4.222263 19 H 4.049273 2.705195 2.137776 3.488064 4.666658 6 7 8 9 10 6 C 0.000000 7 H 2.185121 0.000000 8 H 3.442928 2.491188 0.000000 9 H 2.130713 4.306963 5.012479 0.000000 10 H 1.088652 2.461067 4.306839 2.494196 0.000000 11 O 3.096757 4.093596 4.222062 3.316860 3.653278 12 S 3.355362 3.542498 3.308684 4.256725 4.001089 13 O 3.916890 3.352915 3.466999 5.264314 4.343985 14 C 3.676801 5.305269 4.659439 2.638173 4.574510 15 H 4.043042 5.935087 5.613612 2.435290 4.763163 16 H 4.603227 6.003841 4.927127 3.718236 5.562649 17 C 4.224234 4.576174 2.641235 4.660978 5.310674 18 H 4.923951 5.562930 3.721338 4.925817 6.007191 19 H 4.884302 4.769312 2.443584 5.616067 5.943115 11 12 13 14 15 11 O 0.000000 12 S 1.411705 0.000000 13 O 2.610922 1.412049 0.000000 14 C 3.735851 4.381527 5.681635 0.000000 15 H 4.114803 5.019302 6.335435 1.080547 0.000000 16 H 4.366935 4.850489 6.165612 1.080168 1.801478 17 C 4.190360 3.818804 4.756123 2.943529 4.023953 18 H 4.633759 4.485037 5.569166 2.700827 3.724598 19 H 4.832336 4.167341 4.856701 4.022955 5.103384 16 17 18 19 16 H 0.000000 17 C 2.701976 0.000000 18 H 2.082964 1.080171 0.000000 19 H 3.724115 1.079532 1.799861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3940595 0.8139323 0.7886281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8201602665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000377 -0.000106 -0.000370 Rot= 1.000000 -0.000061 0.000024 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100587642030E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.40D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.20D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406931 -0.000141031 -0.000406108 2 6 0.000439864 -0.000118646 -0.000485329 3 6 0.000379431 -0.000094820 -0.000412298 4 6 0.000512524 -0.000093865 -0.000491862 5 6 0.000877333 -0.000142549 -0.000905589 6 6 0.000664447 -0.000129471 -0.000662561 7 1 0.000025777 -0.000012680 -0.000020954 8 1 0.000033180 -0.000010210 -0.000038416 9 1 0.000101535 0.000000093 -0.000121137 10 1 0.000066527 -0.000010943 -0.000066244 11 8 -0.001583822 0.000332790 0.001976654 12 16 -0.001898198 0.000088425 0.001933409 13 8 -0.000298463 0.000429408 -0.000055833 14 6 0.000157754 0.000000835 -0.000098833 15 1 0.000019604 0.000002267 -0.000010128 16 1 -0.000024177 -0.000005322 0.000020885 17 6 0.000119076 -0.000081712 -0.000149895 18 1 0.000000737 -0.000004189 -0.000003593 19 1 -0.000000061 -0.000008381 -0.000002167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976654 RMS 0.000568266 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004769470 at pt 71 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.66961 # 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 -0.484666 -0.368578 -1.813274 2 6 0 0.057451 0.805290 -1.429613 3 6 0 1.204186 0.877085 -0.506350 4 6 0 1.738298 -0.412729 0.008164 5 6 0 1.060988 -1.646704 -0.431719 6 6 0 0.025586 -1.630851 -1.293939 7 1 0 -1.320933 -0.415203 -2.512116 8 1 0 -0.316376 1.755185 -1.814765 9 1 0 1.438219 -2.580858 -0.012748 10 1 0 -0.468314 -2.544492 -1.620351 11 8 0 -0.887565 -0.742217 1.565942 12 16 0 -1.520476 0.360406 0.953382 13 8 0 -2.773979 0.590665 0.346226 14 6 0 2.789837 -0.482590 0.841169 15 1 0 3.178884 -1.413807 1.227232 16 1 0 3.330640 0.381035 1.199566 17 6 0 1.721194 2.069009 -0.163973 18 1 0 2.561671 2.187081 0.504172 19 1 0 1.344332 3.010043 -0.535218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348723 0.000000 3 C 2.472235 1.473964 0.000000 4 C 2.874223 2.525079 1.487825 0.000000 5 C 2.435436 2.831105 2.528950 1.474768 0.000000 6 C 1.457188 2.440124 2.880822 2.472383 1.347491 7 H 1.090823 2.135734 3.474094 3.963674 3.393846 8 H 2.130421 1.091049 2.189775 3.499229 3.922091 9 H 3.439995 3.921738 3.500827 2.188897 1.091093 10 H 2.184512 3.396153 3.968053 3.473559 2.134861 11 O 3.423600 3.501597 3.360351 3.070894 2.933531 12 S 3.042812 2.892480 3.133937 3.480055 3.551190 13 O 3.290067 3.349129 4.078568 4.634839 4.507548 14 C 4.216804 3.779023 2.485722 1.343321 2.442197 15 H 4.874299 4.661177 3.486106 2.136252 2.700342 16 H 4.918911 4.219756 2.770924 2.141273 3.453134 17 C 3.678022 2.442718 1.343578 2.487760 3.783396 18 H 4.602404 3.452534 2.140096 2.771820 4.222068 19 H 4.048919 2.704984 2.137752 3.487957 4.666508 6 7 8 9 10 6 C 0.000000 7 H 2.185147 0.000000 8 H 3.442882 2.491188 0.000000 9 H 2.130610 4.306950 5.012698 0.000000 10 H 1.088679 2.460910 4.306751 2.494108 0.000000 11 O 3.130884 4.114037 4.241751 3.358889 3.684621 12 S 3.377257 3.556833 3.325342 4.282326 4.021141 13 O 3.932282 3.360541 3.473586 5.284887 4.360359 14 C 3.676720 5.305420 4.659418 2.637949 4.574501 15 H 4.043106 5.935342 5.613653 2.435051 4.763322 16 H 4.603111 6.003974 4.926987 3.718034 5.562615 17 C 4.223846 4.575983 2.641077 4.660924 5.310309 18 H 4.923570 5.562777 3.721177 4.925708 6.006846 19 H 4.883917 4.769075 2.443330 5.616046 5.942732 11 12 13 14 15 11 O 0.000000 12 S 1.411235 0.000000 13 O 2.612057 1.411711 0.000000 14 C 3.757125 4.393408 5.687960 0.000000 15 H 4.135428 5.030588 6.342765 1.080541 0.000000 16 H 4.380545 4.857402 6.167536 1.080169 1.801459 17 C 4.207282 3.830958 4.759452 2.943292 4.023721 18 H 4.648158 4.494715 5.571594 2.700514 3.724268 19 H 4.845172 4.176558 4.857038 4.022737 5.103163 16 17 18 19 16 H 0.000000 17 C 2.701632 0.000000 18 H 2.082472 1.080167 0.000000 19 H 3.723786 1.079534 1.799865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3875422 0.8076769 0.7840413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3524692502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000399 -0.000106 -0.000392 Rot= 1.000000 -0.000058 0.000020 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103554123756E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397417 -0.000132710 -0.000394047 2 6 0.000385177 -0.000106861 -0.000417012 3 6 0.000340133 -0.000084697 -0.000364203 4 6 0.000458112 -0.000081648 -0.000434804 5 6 0.000782274 -0.000121838 -0.000794377 6 6 0.000630197 -0.000119630 -0.000629058 7 1 0.000026885 -0.000012127 -0.000023036 8 1 0.000026632 -0.000009285 -0.000030349 9 1 0.000088865 0.000000162 -0.000103649 10 1 0.000064588 -0.000009779 -0.000064067 11 8 -0.001474611 0.000290231 0.001782012 12 16 -0.001774273 0.000099690 0.001815570 13 8 -0.000264942 0.000378591 -0.000052230 14 6 0.000167442 -0.000003293 -0.000114841 15 1 0.000020287 0.000001653 -0.000012164 16 1 -0.000017786 -0.000005153 0.000014806 17 6 0.000135764 -0.000072199 -0.000165491 18 1 0.000004932 -0.000003631 -0.000007547 19 1 0.000002908 -0.000007475 -0.000005511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815570 RMS 0.000523469 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004626687 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.97280 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478818 -0.370246 -1.819050 2 6 0 0.062854 0.803663 -1.435481 3 6 0 1.208918 0.875797 -0.511510 4 6 0 1.744556 -0.413778 0.001907 5 6 0 1.071915 -1.648383 -0.442962 6 6 0 0.034781 -1.632608 -1.302947 7 1 0 -1.316188 -0.417213 -2.516473 8 1 0 -0.312157 1.753524 -1.819478 9 1 0 1.453639 -2.582941 -0.029034 10 1 0 -0.457109 -2.546587 -1.631522 11 8 0 -0.903291 -0.739447 1.585022 12 16 0 -1.529962 0.361049 0.963286 13 8 0 -2.777224 0.594769 0.345430 14 6 0 2.792531 -0.482732 0.839491 15 1 0 3.182528 -1.413768 1.225013 16 1 0 3.329168 0.381551 1.202536 17 6 0 1.723354 2.068080 -0.166504 18 1 0 2.562968 2.186581 0.502642 19 1 0 1.345045 3.009040 -0.536468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348553 0.000000 3 C 2.471990 1.473902 0.000000 4 C 2.874225 2.525147 1.487787 0.000000 5 C 2.435575 2.831223 2.528825 1.474654 0.000000 6 C 1.457293 2.440034 2.880463 2.472149 1.347394 7 H 1.090777 2.135612 3.473890 3.963635 3.393857 8 H 2.130299 1.091019 2.189715 3.499244 3.922170 9 H 3.440140 3.921920 3.500791 2.188803 1.091077 10 H 2.184513 3.396022 3.967718 3.473370 2.134798 11 O 3.450246 3.526764 3.386131 3.102161 2.973267 12 S 3.062856 2.913254 3.153006 3.499581 3.575627 13 O 3.301348 3.358768 4.086887 4.645607 4.524285 14 C 4.216896 3.779080 2.485686 1.343336 2.442119 15 H 4.874497 4.661287 3.486081 2.136290 2.700347 16 H 4.918936 4.219730 2.770865 2.141274 3.453040 17 C 3.677758 2.442604 1.343582 2.487656 3.783239 18 H 4.602182 3.452442 2.140119 2.771714 4.221890 19 H 4.048588 2.704797 2.137727 3.487855 4.666361 6 7 8 9 10 6 C 0.000000 7 H 2.185165 0.000000 8 H 3.442827 2.491181 0.000000 9 H 2.130527 4.306933 5.012848 0.000000 10 H 1.088703 2.460769 4.306657 2.494043 0.000000 11 O 3.165135 4.134801 4.260864 3.399818 3.716314 12 S 3.399838 3.572130 3.341528 4.307394 4.042077 13 O 3.947876 3.368861 3.479381 5.304551 4.377144 14 C 3.676607 5.305503 4.659403 2.637773 4.574447 15 H 4.043116 5.935511 5.613688 2.434884 4.763406 16 H 4.602963 6.004031 4.926877 3.717874 5.562533 17 C 4.223491 4.575790 2.640941 4.660862 5.309976 18 H 4.923219 5.562612 3.721037 4.925609 6.006530 19 H 4.883562 4.768835 2.443102 5.616006 5.942381 11 12 13 14 15 11 O 0.000000 12 S 1.410803 0.000000 13 O 2.613111 1.411394 0.000000 14 C 3.778996 4.405818 5.694495 0.000000 15 H 4.156709 5.042424 6.350318 1.080534 0.000000 16 H 4.395070 4.865059 6.169936 1.080170 1.801439 17 C 4.224844 3.843753 4.763184 2.943095 4.023528 18 H 4.663489 4.505201 5.574606 2.700258 3.724002 19 H 4.858691 4.186500 4.857936 4.022555 5.102979 16 17 18 19 16 H 0.000000 17 C 2.701349 0.000000 18 H 2.082077 1.080163 0.000000 19 H 3.723516 1.079535 1.799868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3811828 0.8014541 0.7793154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8870752453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000419 -0.000106 -0.000411 Rot= 1.000000 -0.000054 0.000017 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106270512753E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384831 -0.000123302 -0.000379895 2 6 0.000341640 -0.000096426 -0.000363989 3 6 0.000307015 -0.000075392 -0.000324417 4 6 0.000410267 -0.000070810 -0.000385302 5 6 0.000696768 -0.000104008 -0.000696432 6 6 0.000592296 -0.000109412 -0.000590978 7 1 0.000027394 -0.000011446 -0.000024397 8 1 0.000021904 -0.000008621 -0.000024461 9 1 0.000077756 0.000000102 -0.000088496 10 1 0.000061778 -0.000008543 -0.000060871 11 8 -0.001367563 0.000248981 0.001600644 12 16 -0.001661375 0.000107977 0.001707668 13 8 -0.000233196 0.000332917 -0.000047625 14 6 0.000172495 -0.000005286 -0.000124690 15 1 0.000020413 0.000001295 -0.000013316 16 1 -0.000012525 -0.000004756 0.000009946 17 6 0.000146992 -0.000063530 -0.000175061 18 1 0.000007853 -0.000003129 -0.000010264 19 1 0.000005257 -0.000006610 -0.000008066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707668 RMS 0.000482375 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004560791 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 7.27599 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472657 -0.371941 -1.825116 2 6 0 0.068129 0.802063 -1.441124 3 6 0 1.213609 0.874566 -0.516549 4 6 0 1.750707 -0.414762 -0.004141 5 6 0 1.082525 -1.649955 -0.453727 6 6 0 0.044190 -1.634353 -1.312133 7 1 0 -1.310908 -0.419270 -2.521383 8 1 0 -0.308309 1.751897 -1.823705 9 1 0 1.468291 -2.584813 -0.044293 10 1 0 -0.445525 -2.548682 -1.643045 11 8 0 -0.919184 -0.736896 1.603714 12 16 0 -1.539635 0.361779 0.973483 13 8 0 -2.780423 0.598730 0.344600 14 6 0 2.795487 -0.482891 0.837515 15 1 0 3.186475 -1.413756 1.222426 16 1 0 3.328265 0.381986 1.204807 17 6 0 1.725842 2.067174 -0.169387 18 1 0 2.564789 2.186091 0.500514 19 1 0 1.346226 3.008038 -0.538257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348400 0.000000 3 C 2.471764 1.473845 0.000000 4 C 2.874218 2.525204 1.487752 0.000000 5 C 2.435697 2.831315 2.528703 1.474550 0.000000 6 C 1.457383 2.439945 2.880134 2.471932 1.347310 7 H 1.090731 2.135499 3.473695 3.963586 3.393863 8 H 2.130187 1.090990 2.189658 3.499254 3.922226 9 H 3.440264 3.922056 3.500742 2.188719 1.091060 10 H 2.184511 3.395895 3.967411 3.473191 2.134742 11 O 3.476989 3.551650 3.411910 3.133255 3.012238 12 S 3.083657 2.934124 3.172302 3.519250 3.599962 13 O 3.312952 3.368145 4.095113 4.656171 4.540515 14 C 4.216951 3.779125 2.485662 1.343351 2.442045 15 H 4.874642 4.661377 3.486066 2.136325 2.700349 16 H 4.918927 4.219704 2.770825 2.141273 3.452951 17 C 3.677515 2.442506 1.343584 2.487556 3.783088 18 H 4.601973 3.452362 2.140141 2.771614 4.221722 19 H 4.048283 2.704631 2.137700 3.487757 4.666217 6 7 8 9 10 6 C 0.000000 7 H 2.185178 0.000000 8 H 3.442767 2.491169 0.000000 9 H 2.130460 4.306913 5.012951 0.000000 10 H 1.088725 2.460643 4.306558 2.493994 0.000000 11 O 3.199325 4.155810 4.279540 3.439588 3.748115 12 S 3.423022 3.588375 3.357507 4.331962 4.063752 13 O 3.963566 3.377818 3.484636 5.323322 4.394165 14 C 3.676478 5.305537 4.659391 2.637634 4.574367 15 H 4.043094 5.935619 5.613715 2.434771 4.763445 16 H 4.602799 6.004034 4.926786 3.717748 5.562425 17 C 4.223165 4.575602 2.640822 4.660791 5.309674 18 H 4.922895 5.562444 3.720916 4.925510 6.006239 19 H 4.883234 4.768604 2.442899 5.615949 5.942059 11 12 13 14 15 11 O 0.000000 12 S 1.410404 0.000000 13 O 2.614092 1.411096 0.000000 14 C 3.801363 4.418737 5.701196 0.000000 15 H 4.178511 5.054762 6.358031 1.080527 0.000000 16 H 4.410425 4.873435 6.172763 1.080170 1.801417 17 C 4.242978 3.857184 4.767277 2.942928 4.023366 18 H 4.679634 4.516427 5.578110 2.700047 3.723782 19 H 4.872849 4.197171 4.859365 4.022399 5.102822 16 17 18 19 16 H 0.000000 17 C 2.701116 0.000000 18 H 2.081759 1.080157 0.000000 19 H 3.723292 1.079536 1.799871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3749764 0.7952716 0.7744570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4242984759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000436 -0.000104 -0.000427 Rot= 1.000000 -0.000050 0.000014 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108758478980E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370069 -0.000113235 -0.000364375 2 6 0.000307774 -0.000087041 -0.000323968 3 6 0.000279383 -0.000066774 -0.000291928 4 6 0.000368416 -0.000061124 -0.000342598 5 6 0.000620026 -0.000088620 -0.000610454 6 6 0.000552088 -0.000099060 -0.000549818 7 1 0.000027436 -0.000010664 -0.000025176 8 1 0.000018700 -0.000008083 -0.000020460 9 1 0.000067993 -0.000000017 -0.000075437 10 1 0.000058294 -0.000007336 -0.000056938 11 8 -0.001264062 0.000209293 0.001433552 12 16 -0.001558374 0.000113637 0.001608475 13 8 -0.000203141 0.000291951 -0.000042112 14 6 0.000173446 -0.000005718 -0.000129553 15 1 0.000020053 0.000001111 -0.000013750 16 1 -0.000008271 -0.000004225 0.000006117 17 6 0.000153430 -0.000055625 -0.000179690 18 1 0.000009702 -0.000002673 -0.000011936 19 1 0.000007037 -0.000005797 -0.000009951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608475 RMS 0.000444778 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004593190 at pt 95 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 7.57919 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466210 -0.373645 -1.831455 2 6 0 0.073364 0.800495 -1.446660 3 6 0 1.218296 0.873392 -0.521522 4 6 0 1.756766 -0.415682 -0.010006 5 6 0 1.092818 -1.651423 -0.464027 6 6 0 0.053732 -1.636067 -1.321414 7 1 0 -1.305138 -0.421353 -2.526810 8 1 0 -0.304651 1.750299 -1.827673 9 1 0 1.482200 -2.586493 -0.058563 10 1 0 -0.433710 -2.550751 -1.654755 11 8 0 -0.935196 -0.734600 1.621967 12 16 0 -1.549506 0.362584 0.983997 13 8 0 -2.783563 0.602546 0.343747 14 6 0 2.798671 -0.483048 0.835286 15 1 0 3.190659 -1.413747 1.219563 16 1 0 3.327884 0.382366 1.206444 17 6 0 1.728627 2.066300 -0.172585 18 1 0 2.567035 2.185625 0.497908 19 1 0 1.347844 3.007050 -0.540544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348262 0.000000 3 C 2.471555 1.473792 0.000000 4 C 2.874207 2.525253 1.487720 0.000000 5 C 2.435805 2.831388 2.528585 1.474455 0.000000 6 C 1.457461 2.439858 2.879830 2.471730 1.347237 7 H 1.090685 2.135393 3.473508 3.963532 3.393868 8 H 2.130082 1.090960 2.189603 3.499261 3.922265 9 H 3.440370 3.922157 3.500683 2.188644 1.091043 10 H 2.184507 3.395773 3.967127 3.473025 2.134693 11 O 3.503764 3.576336 3.437690 3.164127 3.050373 12 S 3.105211 2.955261 3.191902 3.539092 3.624207 13 O 3.324842 3.377391 4.103281 4.666531 4.556226 14 C 4.216981 3.779162 2.485648 1.343363 2.441976 15 H 4.874753 4.661452 3.486058 2.136358 2.700352 16 H 4.918895 4.219679 2.770801 2.141272 3.452867 17 C 3.677293 2.442422 1.343586 2.487460 3.782942 18 H 4.601778 3.452292 2.140161 2.771517 4.221560 19 H 4.048005 2.704484 2.137672 3.487661 4.666076 6 7 8 9 10 6 C 0.000000 7 H 2.185186 0.000000 8 H 3.442704 2.491151 0.000000 9 H 2.130404 4.306893 5.013018 0.000000 10 H 1.088744 2.460529 4.306459 2.493956 0.000000 11 O 3.233282 4.177000 4.297944 3.478145 3.779788 12 S 3.446723 3.605557 3.373560 4.356057 4.086017 13 O 3.979245 3.387359 3.489613 5.341213 4.411247 14 C 3.676343 5.305539 4.659378 2.637525 4.574274 15 H 4.043056 5.935684 5.613735 2.434701 4.763458 16 H 4.602630 6.004002 4.926705 3.717649 5.562304 17 C 4.222866 4.575425 2.640718 4.660709 5.309396 18 H 4.922595 5.562281 3.720809 4.925407 6.005970 19 H 4.882931 4.768387 2.442717 5.615877 5.941763 11 12 13 14 15 11 O 0.000000 12 S 1.410034 0.000000 13 O 2.615008 1.410815 0.000000 14 C 3.824122 4.432139 5.708017 0.000000 15 H 4.200696 5.067544 6.365832 1.080519 0.000000 16 H 4.426525 4.882500 6.175962 1.080170 1.801395 17 C 4.261620 3.871238 4.771690 2.942784 4.023225 18 H 4.696471 4.528318 5.582006 2.699869 3.723596 19 H 4.887603 4.208570 4.861289 4.022262 5.102684 16 17 18 19 16 H 0.000000 17 C 2.700922 0.000000 18 H 2.081503 1.080151 0.000000 19 H 3.723102 1.079537 1.799874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3689147 0.7891353 0.7694748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9643529290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000451 -0.000101 -0.000441 Rot= 1.000000 -0.000045 0.000012 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111038267198E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353997 -0.000102906 -0.000348303 2 6 0.000282079 -0.000078416 -0.000294709 3 6 0.000256460 -0.000058740 -0.000265683 4 6 0.000331832 -0.000052406 -0.000305849 5 6 0.000551149 -0.000075260 -0.000535040 6 6 0.000510827 -0.000088808 -0.000507093 7 1 0.000027134 -0.000009819 -0.000025519 8 1 0.000016714 -0.000007561 -0.000018023 9 1 0.000059399 -0.000000164 -0.000064199 10 1 0.000054327 -0.000006232 -0.000052531 11 8 -0.001165357 0.000171515 0.001281348 12 16 -0.001464267 0.000116829 0.001516993 13 8 -0.000174643 0.000255294 -0.000035820 14 6 0.000171016 -0.000005058 -0.000130596 15 1 0.000019296 0.000001036 -0.000013626 16 1 -0.000004883 -0.000003617 0.000003133 17 6 0.000155905 -0.000048393 -0.000180433 18 1 0.000010680 -0.000002254 -0.000012757 19 1 0.000008334 -0.000005040 -0.000011294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516993 RMS 0.000410501 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004743461 at pt 95 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 7.88238 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459499 -0.375339 -1.838060 2 6 0 0.078647 0.798965 -1.452208 3 6 0 1.223014 0.872279 -0.526485 4 6 0 1.762741 -0.416533 -0.015716 5 6 0 1.102786 -1.652785 -0.473866 6 6 0 0.063331 -1.637732 -1.330712 7 1 0 -1.298913 -0.423442 -2.532729 8 1 0 -0.301001 1.748729 -1.831606 9 1 0 1.495377 -2.587991 -0.071870 10 1 0 -0.421809 -2.552767 -1.666494 11 8 0 -0.951283 -0.732591 1.639746 12 16 0 -1.559579 0.363452 0.994849 13 8 0 -2.786628 0.606213 0.342880 14 6 0 2.802046 -0.483188 0.832846 15 1 0 3.195009 -1.413717 1.216510 16 1 0 3.327979 0.382717 1.207503 17 6 0 1.731671 2.065466 -0.176060 18 1 0 2.569605 2.185194 0.494944 19 1 0 1.349866 3.006088 -0.543289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348136 0.000000 3 C 2.471362 1.473742 0.000000 4 C 2.874193 2.525296 1.487691 0.000000 5 C 2.435904 2.831447 2.528472 1.474368 0.000000 6 C 1.457529 2.439772 2.879548 2.471544 1.347174 7 H 1.090639 2.135292 3.473330 3.963474 3.393871 8 H 2.129983 1.090930 2.189550 3.499264 3.922293 9 H 3.440464 3.922235 3.500617 2.188576 1.091026 10 H 2.184501 3.395656 3.966863 3.472869 2.134647 11 O 3.530525 3.600916 3.463485 3.194742 3.087607 12 S 3.127517 2.976835 3.211882 3.559134 3.648360 13 O 3.336985 3.386634 4.111425 4.676683 4.571400 14 C 4.216995 3.779192 2.485641 1.343375 2.441913 15 H 4.874839 4.661517 3.486054 2.136387 2.700356 16 H 4.918851 4.219655 2.770787 2.141270 3.452790 17 C 3.677091 2.442350 1.343587 2.487367 3.782801 18 H 4.601598 3.452232 2.140180 2.771423 4.221402 19 H 4.047750 2.704353 2.137643 3.487569 4.665937 6 7 8 9 10 6 C 0.000000 7 H 2.185190 0.000000 8 H 3.442638 2.491130 0.000000 9 H 2.130358 4.306872 5.013061 0.000000 10 H 1.088761 2.460426 4.306359 2.493926 0.000000 11 O 3.266855 4.198329 4.316260 3.515435 3.811116 12 S 3.470851 3.623667 3.389965 4.379687 4.108722 13 O 3.994805 3.397442 3.494577 5.358220 4.428217 14 C 3.676209 5.305519 4.659363 2.637441 4.574178 15 H 4.043010 5.935720 5.613748 2.434665 4.763457 16 H 4.602464 6.003945 4.926629 3.717571 5.562179 17 C 4.222589 4.575259 2.640628 4.660617 5.309138 18 H 4.922315 5.562123 3.720714 4.925295 6.005717 19 H 4.882650 4.768184 2.442555 5.615792 5.941488 11 12 13 14 15 11 O 0.000000 12 S 1.409689 0.000000 13 O 2.615865 1.410548 0.000000 14 C 3.847177 4.445990 5.714905 0.000000 15 H 4.223127 5.080706 6.373644 1.080511 0.000000 16 H 4.443290 4.892220 6.179478 1.080168 1.801371 17 C 4.280715 3.885899 4.776374 2.942657 4.023099 18 H 4.713883 4.540795 5.586192 2.699716 3.723432 19 H 4.902922 4.220695 4.863669 4.022141 5.102561 16 17 18 19 16 H 0.000000 17 C 2.700757 0.000000 18 H 2.081296 1.080145 0.000000 19 H 3.722940 1.079538 1.799877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3629860 0.7830497 0.7643797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5073884094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000464 -0.000097 -0.000452 Rot= 1.000000 -0.000040 0.000011 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113128989865E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337400 -0.000092639 -0.000332448 2 6 0.000263085 -0.000070327 -0.000274102 3 6 0.000237443 -0.000051218 -0.000244619 4 6 0.000299769 -0.000044487 -0.000274220 5 6 0.000489241 -0.000063602 -0.000468801 6 6 0.000469593 -0.000078853 -0.000464176 7 1 0.000026609 -0.000008940 -0.000025574 8 1 0.000015668 -0.000006977 -0.000016837 9 1 0.000051799 -0.000000324 -0.000054508 10 1 0.000050058 -0.000005280 -0.000047890 11 8 -0.001072458 0.000135998 0.001144228 12 16 -0.001378157 0.000117632 0.001432410 13 8 -0.000147573 0.000222574 -0.000028905 14 6 0.000165978 -0.000003664 -0.000128875 15 1 0.000018241 0.000001023 -0.000013094 16 1 -0.000002206 -0.000002972 0.000000820 17 6 0.000155284 -0.000041742 -0.000178283 18 1 0.000010986 -0.000001863 -0.000012916 19 1 0.000009241 -0.000004340 -0.000012210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432410 RMS 0.000379378 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005031396 at pt 95 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 8.18558 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452541 -0.377005 -1.844926 2 6 0 0.084061 0.797480 -1.457885 3 6 0 1.227795 0.871230 -0.531487 4 6 0 1.768640 -0.417312 -0.021294 5 6 0 1.112415 -1.654039 -0.483247 6 6 0 0.072912 -1.639331 -1.339953 7 1 0 -1.292258 -0.425517 -2.539129 8 1 0 -0.297185 1.747191 -1.835721 9 1 0 1.507816 -2.589316 -0.084229 10 1 0 -0.409961 -2.554706 -1.678116 11 8 0 -0.967408 -0.730900 1.657029 12 16 0 -1.569857 0.364364 1.006054 13 8 0 -2.789600 0.609731 0.342011 14 6 0 2.805576 -0.483293 0.830231 15 1 0 3.199454 -1.413651 1.213349 16 1 0 3.328508 0.383060 1.208032 17 6 0 1.734943 2.064683 -0.179778 18 1 0 2.572403 2.184811 0.491734 19 1 0 1.352261 3.005163 -0.546460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348021 0.000000 3 C 2.471182 1.473695 0.000000 4 C 2.874179 2.525335 1.487666 0.000000 5 C 2.435995 2.831498 2.528364 1.474289 0.000000 6 C 1.457589 2.439689 2.879286 2.471373 1.347118 7 H 1.090594 2.135197 3.473161 3.963415 3.393873 8 H 2.129890 1.090899 2.189497 3.499265 3.922312 9 H 3.440548 3.922295 3.500547 2.188514 1.091008 10 H 2.184495 3.395543 3.966615 3.472724 2.134605 11 O 3.557249 3.625496 3.489318 3.225068 3.123881 12 S 3.150573 2.999005 3.232306 3.579388 3.672405 13 O 3.349356 3.395998 4.119568 4.686615 4.586004 14 C 4.217000 3.779220 2.485640 1.343386 2.441857 15 H 4.874910 4.661573 3.486054 2.136414 2.700363 16 H 4.918799 4.219632 2.770782 2.141267 3.452719 17 C 3.676907 2.442288 1.343588 2.487278 3.782662 18 H 4.601431 3.452179 2.140198 2.771331 4.221247 19 H 4.047517 2.704236 2.137613 3.487478 4.665800 6 7 8 9 10 6 C 0.000000 7 H 2.185191 0.000000 8 H 3.442570 2.491107 0.000000 9 H 2.130320 4.306852 5.013087 0.000000 10 H 1.088775 2.460333 4.306260 2.493901 0.000000 11 O 3.299911 4.219778 4.334679 3.551397 3.841901 12 S 3.495316 3.642705 3.406991 4.402841 4.131718 13 O 4.010144 3.408040 3.499781 5.374325 4.444913 14 C 3.676081 5.305485 4.659345 2.637375 4.574083 15 H 4.042963 5.935738 5.613755 2.434653 4.763450 16 H 4.602303 6.003873 4.926555 3.717509 5.562056 17 C 4.222330 4.575104 2.640548 4.660517 5.308896 18 H 4.922051 5.561973 3.720631 4.925177 6.005477 19 H 4.882386 4.767995 2.442410 5.615697 5.941230 11 12 13 14 15 11 O 0.000000 12 S 1.409368 0.000000 13 O 2.616668 1.410295 0.000000 14 C 3.870441 4.460253 5.721806 0.000000 15 H 4.245673 5.094177 6.381385 1.080502 0.000000 16 H 4.460650 4.902563 6.183253 1.080166 1.801347 17 C 4.300215 3.901152 4.781281 2.942543 4.022984 18 H 4.731759 4.553775 5.590561 2.699580 3.723285 19 H 4.918780 4.233544 4.866466 4.022031 5.102447 16 17 18 19 16 H 0.000000 17 C 2.700615 0.000000 18 H 2.081126 1.080138 0.000000 19 H 3.722797 1.079538 1.799880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3571769 0.7770183 0.7591854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0535334675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000474 -0.000092 -0.000462 Rot= 1.000000 -0.000035 0.000011 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115048787083E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320949 -0.000082676 -0.000317447 2 6 0.000249424 -0.000062620 -0.000260236 3 6 0.000221572 -0.000044165 -0.000227751 4 6 0.000271489 -0.000037228 -0.000246914 5 6 0.000433435 -0.000053360 -0.000410431 6 6 0.000429285 -0.000069339 -0.000422231 7 1 0.000025965 -0.000008056 -0.000025467 8 1 0.000015316 -0.000006300 -0.000016608 9 1 0.000045034 -0.000000491 -0.000046108 10 1 0.000045651 -0.000004497 -0.000043215 11 8 -0.000986086 0.000103046 0.001021968 12 16 -0.001299268 0.000116106 0.001354071 13 8 -0.000121788 0.000193447 -0.000021538 14 6 0.000159094 -0.000001810 -0.000125311 15 1 0.000016986 0.000001040 -0.000012291 16 1 -0.000000090 -0.000002308 -0.000000976 17 6 0.000152393 -0.000035598 -0.000174117 18 1 0.000010787 -0.000001497 -0.000012586 19 1 0.000009852 -0.000003694 -0.000012811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354071 RMS 0.000351240 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005472842 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 8.48878 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445346 -0.378625 -1.852059 2 6 0 0.089684 0.796052 -1.463796 3 6 0 1.232665 0.870253 -0.536576 4 6 0 1.774461 -0.418011 -0.026756 5 6 0 1.121681 -1.655180 -0.492162 6 6 0 0.082405 -1.640847 -1.349071 7 1 0 -1.285188 -0.427555 -2.546012 8 1 0 -0.293044 1.745690 -1.840221 9 1 0 1.519495 -2.590472 -0.095634 10 1 0 -0.398293 -2.556546 -1.689488 11 8 0 -0.983535 -0.729559 1.673808 12 16 0 -1.580334 0.365301 1.017620 13 8 0 -2.792456 0.613096 0.341152 14 6 0 2.809226 -0.483353 0.827473 15 1 0 3.203926 -1.413531 1.210151 16 1 0 3.329438 0.383413 1.208065 17 6 0 1.738410 2.063961 -0.183710 18 1 0 2.575336 2.184489 0.488383 19 1 0 1.355006 3.004289 -0.550030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347914 0.000000 3 C 2.471015 1.473651 0.000000 4 C 2.874166 2.525372 1.487644 0.000000 5 C 2.436081 2.831542 2.528261 1.474216 0.000000 6 C 1.457643 2.439609 2.879040 2.471215 1.347069 7 H 1.090550 2.135106 3.472999 3.963356 3.393874 8 H 2.129801 1.090866 2.189444 3.499262 3.922325 9 H 3.440625 3.922343 3.500474 2.188456 1.090991 10 H 2.184488 3.395434 3.966382 3.472589 2.134566 11 O 3.583928 3.650184 3.515215 3.255076 3.159135 12 S 3.174379 3.021909 3.253224 3.599855 3.696305 13 O 3.361935 3.405589 4.127727 4.696304 4.599995 14 C 4.217001 3.779245 2.485643 1.343396 2.441807 15 H 4.874972 4.661625 3.486057 2.136438 2.700372 16 H 4.918745 4.219611 2.770784 2.141265 3.452655 17 C 3.676739 2.442235 1.343589 2.487191 3.782527 18 H 4.601276 3.452133 2.140215 2.771240 4.221095 19 H 4.047302 2.704130 2.137582 3.487390 4.665666 6 7 8 9 10 6 C 0.000000 7 H 2.185189 0.000000 8 H 3.442503 2.491082 0.000000 9 H 2.130287 4.306832 5.013101 0.000000 10 H 1.088788 2.460248 4.306163 2.493879 0.000000 11 O 3.332337 4.241353 4.353393 3.585956 3.871970 12 S 3.520023 3.662677 3.424886 4.425480 4.154859 13 O 4.025163 3.419141 3.505455 5.389485 4.461183 14 C 3.675961 5.305444 4.659324 2.637325 4.573992 15 H 4.042918 5.935743 5.613755 2.434661 4.763441 16 H 4.602151 6.003793 4.926481 3.717461 5.561938 17 C 4.222088 4.574961 2.640479 4.660411 5.308668 18 H 4.921802 5.561832 3.720557 4.925051 6.005248 19 H 4.882137 4.767821 2.442280 5.615593 5.940986 11 12 13 14 15 11 O 0.000000 12 S 1.409068 0.000000 13 O 2.617421 1.410053 0.000000 14 C 3.893833 4.474886 5.728660 0.000000 15 H 4.268211 5.107882 6.388973 1.080492 0.000000 16 H 4.478544 4.913498 6.187235 1.080164 1.801323 17 C 4.320082 3.916976 4.786359 2.942439 4.022877 18 H 4.749997 4.567180 5.595011 2.699456 3.723147 19 H 4.935164 4.247117 4.869645 4.021929 5.102340 16 17 18 19 16 H 0.000000 17 C 2.700491 0.000000 18 H 2.080982 1.080130 0.000000 19 H 3.722670 1.079539 1.799883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3514724 0.7710446 0.7539082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6029454105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000481 -0.000086 -0.000470 Rot= 1.000000 -0.000029 0.000011 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116814864825E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.65D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305160 -0.000073177 -0.000303738 2 6 0.000239863 -0.000055225 -0.000251449 3 6 0.000208183 -0.000037551 -0.000214208 4 6 0.000246349 -0.000030542 -0.000223219 5 6 0.000382944 -0.000044299 -0.000358769 6 6 0.000390593 -0.000060356 -0.000382149 7 1 0.000025287 -0.000007188 -0.000025296 8 1 0.000015465 -0.000005528 -0.000017071 9 1 0.000038972 -0.000000654 -0.000038786 10 1 0.000041249 -0.000003880 -0.000038664 11 8 -0.000906671 0.000072862 0.000914015 12 16 -0.001226837 0.000112346 0.001281391 13 8 -0.000097235 0.000167609 -0.000013916 14 6 0.000151045 0.000000311 -0.000120653 15 1 0.000015611 0.000001076 -0.000011326 16 1 0.000001598 -0.000001646 -0.000002388 17 6 0.000147944 -0.000029903 -0.000168664 18 1 0.000010235 -0.000001156 -0.000011931 19 1 0.000010243 -0.000003099 -0.000013178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281391 RMS 0.000325902 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006068250 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 8.79197 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437921 -0.380179 -1.859470 2 6 0 0.095583 0.794692 -1.470037 3 6 0 1.237644 0.869356 -0.541788 4 6 0 1.780200 -0.418623 -0.032114 5 6 0 1.130550 -1.656202 -0.500593 6 6 0 0.091743 -1.642263 -1.358010 7 1 0 -1.277704 -0.429536 -2.553393 8 1 0 -0.288434 1.744238 -1.845285 9 1 0 1.530372 -2.591462 -0.106063 10 1 0 -0.386920 -2.558270 -1.700498 11 8 0 -0.999634 -0.728591 1.690086 12 16 0 -1.591000 0.366239 1.029547 13 8 0 -2.795169 0.616308 0.340312 14 6 0 2.812962 -0.483353 0.824595 15 1 0 3.208361 -1.413346 1.206975 16 1 0 3.330742 0.383790 1.207624 17 6 0 1.742042 2.063312 -0.187828 18 1 0 2.578324 2.184238 0.484983 19 1 0 1.358079 3.003477 -0.553978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347815 0.000000 3 C 2.470858 1.473609 0.000000 4 C 2.874154 2.525409 1.487624 0.000000 5 C 2.436161 2.831583 2.528164 1.474150 0.000000 6 C 1.457691 2.439532 2.878809 2.471068 1.347025 7 H 1.090505 2.135020 3.472845 3.963299 3.393874 8 H 2.129716 1.090833 2.189391 3.499257 3.922334 9 H 3.440695 3.922382 3.500402 2.188404 1.090973 10 H 2.184480 3.395331 3.966162 3.472463 2.134529 11 O 3.610576 3.675088 3.541202 3.284742 3.193309 12 S 3.198929 3.045662 3.274668 3.620514 3.720004 13 O 3.374707 3.415499 4.135905 4.705718 4.613317 14 C 4.217000 3.779271 2.485650 1.343406 2.441764 15 H 4.875027 4.661675 3.486062 2.136460 2.700383 16 H 4.918692 4.219593 2.770790 2.141262 3.452596 17 C 3.676584 2.442189 1.343590 2.487107 3.782397 18 H 4.601133 3.452093 2.140232 2.771151 4.220947 19 H 4.047103 2.704032 2.137550 3.487305 4.665536 6 7 8 9 10 6 C 0.000000 7 H 2.185185 0.000000 8 H 3.442435 2.491056 0.000000 9 H 2.130259 4.306813 5.013107 0.000000 10 H 1.088800 2.460170 4.306069 2.493859 0.000000 11 O 3.364044 4.263082 4.372589 3.619029 3.901180 12 S 3.544875 3.683594 3.443866 4.447536 4.178003 13 O 4.039766 3.430746 3.511806 5.403642 4.476887 14 C 3.675849 5.305398 4.659300 2.637287 4.573906 15 H 4.042877 5.935742 5.613751 2.434681 4.763433 16 H 4.602009 6.003709 4.926409 3.717423 5.561826 17 C 4.221860 4.574828 2.640418 4.660301 5.308453 18 H 4.921567 5.561698 3.720490 4.924921 6.005029 19 H 4.881903 4.767660 2.442163 5.615483 5.940754 11 12 13 14 15 11 O 0.000000 12 S 1.408787 0.000000 13 O 2.618127 1.409823 0.000000 14 C 3.917283 4.489844 5.735409 0.000000 15 H 4.290631 5.121746 6.396325 1.080482 0.000000 16 H 4.496924 4.924995 6.191371 1.080160 1.801299 17 C 4.340285 3.933348 4.791559 2.942341 4.022774 18 H 4.768504 4.580931 5.599442 2.699340 3.723014 19 H 4.952067 4.261413 4.873171 4.021832 5.102237 16 17 18 19 16 H 0.000000 17 C 2.700379 0.000000 18 H 2.080854 1.080122 0.000000 19 H 3.722553 1.079539 1.799886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3458579 0.7651323 0.7485664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1558386571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000487 -0.000078 -0.000476 Rot= 1.000000 -0.000023 0.000011 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118443432353E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.94D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290386 -0.000064239 -0.000291543 2 6 0.000233346 -0.000048127 -0.000246330 3 6 0.000196700 -0.000031352 -0.000203234 4 6 0.000223804 -0.000024357 -0.000202523 5 6 0.000337100 -0.000036240 -0.000312862 6 6 0.000354003 -0.000051937 -0.000344534 7 1 0.000024641 -0.000006355 -0.000025120 8 1 0.000015957 -0.000004698 -0.000017990 9 1 0.000033496 -0.000000796 -0.000032361 10 1 0.000036959 -0.000003402 -0.000034343 11 8 -0.000834400 0.000045603 0.000819496 12 16 -0.001160164 0.000106471 0.001213792 13 8 -0.000073829 0.000144765 -0.000006191 14 6 0.000142403 0.000002556 -0.000115478 15 1 0.000014190 0.000001124 -0.000010294 16 1 0.000002966 -0.000000997 -0.000003515 17 6 0.000142522 -0.000024621 -0.000162500 18 1 0.000009433 -0.000000842 -0.000011083 19 1 0.000010486 -0.000002555 -0.000013384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213792 RMS 0.000303154 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006816091 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 9.09516 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430269 -0.381649 -1.867172 2 6 0 0.101812 0.793412 -1.476690 3 6 0 1.242745 0.868549 -0.547155 4 6 0 1.785842 -0.419141 -0.037374 5 6 0 1.138983 -1.657098 -0.508520 6 6 0 0.100868 -1.643566 -1.366720 7 1 0 -1.269803 -0.431438 -2.561296 8 1 0 -0.283235 1.742845 -1.851069 9 1 0 1.540395 -2.592285 -0.115483 10 1 0 -0.375945 -2.559859 -1.711048 11 8 0 -1.015680 -0.728018 1.705878 12 16 0 -1.601837 0.367151 1.041825 13 8 0 -2.797710 0.619366 0.339504 14 6 0 2.816756 -0.483285 0.821617 15 1 0 3.212704 -1.413084 1.203869 16 1 0 3.332403 0.384206 1.206718 17 6 0 1.745814 2.062745 -0.192110 18 1 0 2.581292 2.184070 0.481612 19 1 0 1.361463 3.002739 -0.558290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347722 0.000000 3 C 2.470712 1.473570 0.000000 4 C 2.874145 2.525445 1.487608 0.000000 5 C 2.436238 2.831621 2.528073 1.474090 0.000000 6 C 1.457736 2.439458 2.878592 2.470933 1.346987 7 H 1.090461 2.134937 3.472697 3.963243 3.393875 8 H 2.129637 1.090799 2.189338 3.499250 3.922340 9 H 3.440762 3.922417 3.500330 2.188355 1.090956 10 H 2.184473 3.395233 3.965954 3.472345 2.134493 11 O 3.637219 3.700308 3.567305 3.314040 3.226348 12 S 3.224211 3.070349 3.296650 3.641331 3.743428 13 O 3.387657 3.425796 4.144096 4.714815 4.625903 14 C 4.216999 3.779298 2.485659 1.343415 2.441725 15 H 4.875079 4.661724 3.486068 2.136479 2.700395 16 H 4.918642 4.219580 2.770800 2.141258 3.452543 17 C 3.676443 2.442149 1.343591 2.487027 3.782273 18 H 4.601000 3.452057 2.140249 2.771064 4.220804 19 H 4.046920 2.703942 2.137518 3.487222 4.665411 6 7 8 9 10 6 C 0.000000 7 H 2.185179 0.000000 8 H 3.442369 2.491032 0.000000 9 H 2.130234 4.306794 5.013106 0.000000 10 H 1.088810 2.460098 4.305980 2.493840 0.000000 11 O 3.394962 4.285011 4.392438 3.650531 3.929414 12 S 3.569773 3.705466 3.464114 4.468920 4.201013 13 O 4.053864 3.442866 3.519005 5.416721 4.491901 14 C 3.675747 5.305351 4.659275 2.637259 4.573827 15 H 4.042841 5.935736 5.613744 2.434711 4.763427 16 H 4.601876 6.003625 4.926338 3.717393 5.561720 17 C 4.221646 4.574706 2.640364 4.660190 5.308248 18 H 4.921344 5.561574 3.720430 4.924790 6.004821 19 H 4.881681 4.767511 2.442057 5.615371 5.940534 11 12 13 14 15 11 O 0.000000 12 S 1.408524 0.000000 13 O 2.618788 1.409603 0.000000 14 C 3.940733 4.505074 5.741994 0.000000 15 H 4.312837 5.135689 6.403363 1.080472 0.000000 16 H 4.515754 4.937025 6.195615 1.080156 1.801274 17 C 4.360799 3.950241 4.796828 2.942248 4.022674 18 H 4.787201 4.594954 5.603763 2.699227 3.722882 19 H 4.969488 4.276429 4.877009 4.021739 5.102136 16 17 18 19 16 H 0.000000 17 C 2.700274 0.000000 18 H 2.080734 1.080114 0.000000 19 H 3.722442 1.079539 1.799889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3403201 0.7592861 0.7431801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7125078894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000490 -0.000070 -0.000481 Rot= 1.000000 -0.000017 0.000012 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119949570529E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.96D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276809 -0.000055927 -0.000280863 2 6 0.000228974 -0.000041354 -0.000243694 3 6 0.000186658 -0.000025558 -0.000194212 4 6 0.000203420 -0.000018632 -0.000184336 5 6 0.000295362 -0.000029038 -0.000271919 6 6 0.000319807 -0.000044069 -0.000309741 7 1 0.000024069 -0.000005574 -0.000024964 8 1 0.000016671 -0.000003864 -0.000019166 9 1 0.000028515 -0.000000891 -0.000026702 10 1 0.000032865 -0.000003023 -0.000030317 11 8 -0.000769225 0.000021334 0.000737332 12 16 -0.001098512 0.000098661 0.001150657 13 8 -0.000051564 0.000124648 0.000001487 14 6 0.000133615 0.000004826 -0.000110183 15 1 0.000012772 0.000001186 -0.000009261 16 1 0.000004096 -0.000000378 -0.000004440 17 6 0.000136576 -0.000019727 -0.000156045 18 1 0.000008459 -0.000000555 -0.000010156 19 1 0.000010634 -0.000002065 -0.000013477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150657 RMS 0.000282761 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007702680 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 9.39835 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422394 -0.383019 -1.875179 2 6 0 0.108414 0.792227 -1.483818 3 6 0 1.247972 0.867841 -0.552695 4 6 0 1.791371 -0.419556 -0.042535 5 6 0 1.146938 -1.657860 -0.515916 6 6 0 0.109726 -1.644740 -1.375159 7 1 0 -1.261476 -0.433241 -2.569750 8 1 0 -0.277351 1.741525 -1.857696 9 1 0 1.549504 -2.592939 -0.123853 10 1 0 -0.365456 -2.561299 -1.721061 11 8 0 -1.031653 -0.727853 1.721209 12 16 0 -1.612821 0.368008 1.054436 13 8 0 -2.800048 0.622271 0.338734 14 6 0 2.820581 -0.483137 0.818552 15 1 0 3.216906 -1.412737 1.200869 16 1 0 3.334409 0.384671 1.205352 17 6 0 1.749701 2.062270 -0.196537 18 1 0 2.584181 2.183993 0.478336 19 1 0 1.365145 3.002088 -0.562954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.470575 1.473534 0.000000 4 C 2.874139 2.525482 1.487594 0.000000 5 C 2.436313 2.831659 2.527988 1.474035 0.000000 6 C 1.457776 2.439389 2.878388 2.470808 1.346952 7 H 1.090417 2.134857 3.472557 3.963190 3.393875 8 H 2.129562 1.090764 2.189284 3.499242 3.922345 9 H 3.440825 3.922448 3.500261 2.188311 1.090938 10 H 2.184467 3.395140 3.965758 3.472235 2.134459 11 O 3.663893 3.725935 3.593546 3.342949 3.258205 12 S 3.250200 3.096020 3.319163 3.662257 3.766486 13 O 3.400773 3.436528 4.152279 4.723547 4.637685 14 C 4.217001 3.779327 2.485670 1.343424 2.441691 15 H 4.875131 4.661774 3.486076 2.136496 2.700408 16 H 4.918597 4.219572 2.770812 2.141255 3.452495 17 C 3.676313 2.442115 1.343593 2.486949 3.782154 18 H 4.600878 3.452026 2.140265 2.770979 4.220668 19 H 4.046750 2.703858 2.137486 3.487141 4.665291 6 7 8 9 10 6 C 0.000000 7 H 2.185171 0.000000 8 H 3.442305 2.491010 0.000000 9 H 2.130214 4.306776 5.013102 0.000000 10 H 1.088819 2.460032 4.305895 2.493823 0.000000 11 O 3.425044 4.307197 4.413089 3.680377 3.956585 12 S 3.594615 3.728293 3.485763 4.489529 4.223759 13 O 4.067377 3.455515 3.527185 5.428643 4.506119 14 C 3.675653 5.305306 4.659250 2.637238 4.573754 15 H 4.042810 5.935730 5.613735 2.434747 4.763422 16 H 4.601753 6.003544 4.926269 3.717369 5.561622 17 C 4.221444 4.574593 2.640315 4.660079 5.308056 18 H 4.921135 5.561458 3.720374 4.924659 6.004624 19 H 4.881472 4.767373 2.441959 5.615259 5.940326 11 12 13 14 15 11 O 0.000000 12 S 1.408280 0.000000 13 O 2.619407 1.409393 0.000000 14 C 3.964138 4.520525 5.748359 0.000000 15 H 4.334752 5.149637 6.410013 1.080461 0.000000 16 H 4.535011 4.949560 6.199923 1.080151 1.801251 17 C 4.381605 3.967620 4.802117 2.942157 4.022575 18 H 4.806021 4.609177 5.607886 2.699114 3.722750 19 H 4.987434 4.292157 4.881127 4.021648 5.102037 16 17 18 19 16 H 0.000000 17 C 2.700172 0.000000 18 H 2.080614 1.080105 0.000000 19 H 3.722336 1.079539 1.799893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3348478 0.7535118 0.7377695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2733286005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000491 -0.000060 -0.000486 Rot= 1.000000 -0.000010 0.000014 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121347060033E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264452 -0.000048277 -0.000271509 2 6 0.000226001 -0.000034956 -0.000242557 3 6 0.000177683 -0.000020159 -0.000186629 4 6 0.000184872 -0.000013349 -0.000168252 5 6 0.000257305 -0.000022574 -0.000235335 6 6 0.000288139 -0.000036708 -0.000277888 7 1 0.000023597 -0.000004860 -0.000024823 8 1 0.000017521 -0.000003092 -0.000020431 9 1 0.000023957 -0.000000903 -0.000021715 10 1 0.000029019 -0.000002699 -0.000026619 11 8 -0.000710896 0.000000042 0.000666309 12 16 -0.001041185 0.000089154 0.001091240 13 8 -0.000030411 0.000107003 0.000009037 14 6 0.000124999 0.000007053 -0.000105034 15 1 0.000011401 0.000001272 -0.000008274 16 1 0.000005037 0.000000192 -0.000005214 17 6 0.000130417 -0.000015209 -0.000149585 18 1 0.000007371 -0.000000298 -0.000009237 19 1 0.000010721 -0.000001632 -0.000013484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091240 RMS 0.000264457 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008712574 at pt 143 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 9.70154 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414301 -0.384275 -1.883502 2 6 0 0.115415 0.791147 -1.491463 3 6 0 1.253327 0.867240 -0.558421 4 6 0 1.796770 -0.419861 -0.047595 5 6 0 1.154375 -1.658482 -0.522758 6 6 0 0.118272 -1.645775 -1.383296 7 1 0 -1.252716 -0.434928 -2.578777 8 1 0 -0.270712 1.740292 -1.865254 9 1 0 1.557643 -2.593423 -0.131134 10 1 0 -0.355526 -2.562577 -1.730477 11 8 0 -1.047540 -0.728103 1.736113 12 16 0 -1.623922 0.368779 1.067348 13 8 0 -2.802153 0.625027 0.338011 14 6 0 2.824418 -0.482904 0.815408 15 1 0 3.220930 -1.412298 1.198003 16 1 0 3.336753 0.385193 1.203523 17 6 0 1.753681 2.061897 -0.201091 18 1 0 2.586939 2.184017 0.475204 19 1 0 1.369111 3.001533 -0.567961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347557 0.000000 3 C 2.470447 1.473500 0.000000 4 C 2.874136 2.525520 1.487583 0.000000 5 C 2.436385 2.831697 2.527910 1.473985 0.000000 6 C 1.457814 2.439323 2.878196 2.470692 1.346922 7 H 1.090373 2.134782 3.472424 3.963140 3.393875 8 H 2.129492 1.090729 2.189230 3.499233 3.922350 9 H 3.440885 3.922477 3.500195 2.188271 1.090921 10 H 2.184462 3.395052 3.965573 3.472132 2.134427 11 O 3.690639 3.752044 3.619943 3.371457 3.288849 12 S 3.276857 3.122692 3.342177 3.683230 3.789084 13 O 3.414036 3.447720 4.160429 4.731868 4.648596 14 C 4.217006 3.779360 2.485683 1.343432 2.441662 15 H 4.875182 4.661825 3.486083 2.136510 2.700420 16 H 4.918557 4.219569 2.770826 2.141251 3.452452 17 C 3.676195 2.442086 1.343594 2.486874 3.782043 18 H 4.600767 3.451999 2.140281 2.770896 4.220540 19 H 4.046592 2.703779 2.137453 3.487064 4.665179 6 7 8 9 10 6 C 0.000000 7 H 2.185162 0.000000 8 H 3.442244 2.490990 0.000000 9 H 2.130196 4.306759 5.013097 0.000000 10 H 1.088827 2.459970 4.305815 2.493805 0.000000 11 O 3.454266 4.329702 4.434668 3.708504 3.982640 12 S 3.619299 3.752062 3.508900 4.509252 4.246117 13 O 4.080235 3.468704 3.536436 5.439332 4.519452 14 C 3.675568 5.305263 4.659225 2.637224 4.573687 15 H 4.042784 5.935724 5.613726 2.434786 4.763420 16 H 4.601639 6.003467 4.926204 3.717351 5.561531 17 C 4.221256 4.574489 2.640271 4.659970 5.307875 18 H 4.920939 5.561351 3.720322 4.924533 6.004438 19 H 4.881275 4.767245 2.441868 5.615148 5.940130 11 12 13 14 15 11 O 0.000000 12 S 1.408053 0.000000 13 O 2.619984 1.409193 0.000000 14 C 3.987465 4.536139 5.754452 0.000000 15 H 4.356320 5.163515 6.416214 1.080450 0.000000 16 H 4.554680 4.962570 6.204256 1.080145 1.801228 17 C 4.402692 3.985447 4.807374 2.942067 4.022476 18 H 4.824912 4.623534 5.611736 2.699000 3.722615 19 H 5.005911 4.308581 4.885490 4.021558 5.101937 16 17 18 19 16 H 0.000000 17 C 2.700072 0.000000 18 H 2.080489 1.080095 0.000000 19 H 3.722230 1.079539 1.799897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3294337 0.7478164 0.7323544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8387386677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000491 -0.000050 -0.000490 Rot= 1.000000 -0.000003 0.000015 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122648204156E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253215 -0.000041317 -0.000263164 2 6 0.000223791 -0.000028985 -0.000242097 3 6 0.000169480 -0.000015160 -0.000180060 4 6 0.000167914 -0.000008502 -0.000153952 5 6 0.000222615 -0.000016749 -0.000202622 6 6 0.000258992 -0.000029798 -0.000248934 7 1 0.000023225 -0.000004223 -0.000024663 8 1 0.000018441 -0.000002443 -0.000021649 9 1 0.000019768 -0.000000788 -0.000017334 10 1 0.000025453 -0.000002388 -0.000023258 11 8 -0.000659003 -0.000018357 0.000605154 12 16 -0.000987367 0.000078215 0.001034736 13 8 -0.000010462 0.000091614 0.000016358 14 6 0.000116769 0.000009191 -0.000100165 15 1 0.000010099 0.000001388 -0.000007362 16 1 0.000005826 0.000000691 -0.000005886 17 6 0.000124261 -0.000011056 -0.000143285 18 1 0.000006208 -0.000000072 -0.000008392 19 1 0.000010774 -0.000001261 -0.000013424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034736 RMS 0.000247954 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009813184 at pt 143 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.00472 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405997 -0.385403 -1.892144 2 6 0 0.122830 0.790182 -1.499651 3 6 0 1.258802 0.866753 -0.564336 4 6 0 1.802021 -0.420050 -0.052548 5 6 0 1.161258 -1.658956 -0.529026 6 6 0 0.126468 -1.646660 -1.391106 7 1 0 -1.243521 -0.436486 -2.588392 8 1 0 -0.263274 1.739157 -1.873797 9 1 0 1.564763 -2.593733 -0.137299 10 1 0 -0.346209 -2.563683 -1.739255 11 8 0 -1.063337 -0.728770 1.750631 12 16 0 -1.635104 0.369436 1.080521 13 8 0 -2.803995 0.627641 0.337342 14 6 0 2.828248 -0.482579 0.812193 15 1 0 3.224748 -1.411761 1.195283 16 1 0 3.339429 0.385780 1.201228 17 6 0 1.757737 2.061632 -0.205761 18 1 0 2.589530 2.184147 0.472249 19 1 0 1.373351 3.001083 -0.573299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.470328 1.473468 0.000000 4 C 2.874135 2.525559 1.487574 0.000000 5 C 2.436455 2.831735 2.527839 1.473939 0.000000 6 C 1.457849 2.439261 2.878016 2.470584 1.346894 7 H 1.090330 2.134710 3.472298 3.963092 3.393875 8 H 2.129428 1.090695 2.189176 3.499224 3.922355 9 H 3.440943 3.922506 3.500133 2.188234 1.090905 10 H 2.184457 3.394970 3.965399 3.472036 2.134395 11 O 3.717500 3.778695 3.646519 3.399564 3.318269 12 S 3.304122 3.150341 3.365646 3.704182 3.811123 13 O 3.427428 3.459374 4.168515 4.739731 4.658579 14 C 4.217015 3.779395 2.485697 1.343440 2.441636 15 H 4.875235 4.661879 3.486091 2.136522 2.700433 16 H 4.918524 4.219573 2.770841 2.141247 3.452412 17 C 3.676087 2.442060 1.343596 2.486802 3.781940 18 H 4.600665 3.451975 2.140297 2.770817 4.220421 19 H 4.046445 2.703704 2.137420 3.486989 4.665073 6 7 8 9 10 6 C 0.000000 7 H 2.185151 0.000000 8 H 3.442186 2.490974 0.000000 9 H 2.130181 4.306742 5.013090 0.000000 10 H 1.088835 2.459913 4.305742 2.493788 0.000000 11 O 3.482624 4.352588 4.457268 3.734873 4.007554 12 S 3.643724 3.776741 3.533560 4.527980 4.267971 13 O 4.092382 3.482436 3.546811 5.448722 4.531834 14 C 3.675490 5.305225 4.659202 2.637215 4.573627 15 H 4.042762 5.935721 5.613718 2.434827 4.763420 16 H 4.601535 6.003396 4.926142 3.717336 5.561448 17 C 4.221080 4.574394 2.640231 4.659866 5.307706 18 H 4.920757 5.561251 3.720273 4.924412 6.004265 19 H 4.881090 4.767127 2.441781 5.615042 5.939946 11 12 13 14 15 11 O 0.000000 12 S 1.407843 0.000000 13 O 2.620520 1.409004 0.000000 14 C 4.010700 4.551862 5.760229 0.000000 15 H 4.377506 5.177258 6.421913 1.080440 0.000000 16 H 4.574758 4.976024 6.208579 1.080139 1.801205 17 C 4.424056 4.003676 4.812556 2.941978 4.022376 18 H 4.843839 4.637963 5.615249 2.698884 3.722477 19 H 5.024928 4.325678 4.890063 4.021469 5.101837 16 17 18 19 16 H 0.000000 17 C 2.699972 0.000000 18 H 2.080357 1.080086 0.000000 19 H 3.722125 1.079539 1.799901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3240743 0.7422072 0.7269530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4092021056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000489 -0.000038 -0.000493 Rot= 1.000000 0.000003 0.000017 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123863674004E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242896 -0.000035067 -0.000255419 2 6 0.000221818 -0.000023487 -0.000241627 3 6 0.000161805 -0.000010560 -0.000174156 4 6 0.000152364 -0.000004096 -0.000141167 5 6 0.000191052 -0.000011482 -0.000173394 6 6 0.000232272 -0.000023279 -0.000222715 7 1 0.000022944 -0.000003674 -0.000024444 8 1 0.000019376 -0.000001964 -0.000022711 9 1 0.000015910 -0.000000511 -0.000013519 10 1 0.000022179 -0.000002051 -0.000020223 11 8 -0.000613029 -0.000033985 0.000552576 12 16 -0.000936232 0.000066120 0.000980262 13 8 0.000008180 0.000078276 0.000023393 14 6 0.000109049 0.000011206 -0.000095634 15 1 0.000008883 0.000001540 -0.000006541 16 1 0.000006479 0.000001098 -0.000006479 17 6 0.000118243 -0.000007253 -0.000137234 18 1 0.000005008 0.000000124 -0.000007666 19 1 0.000010803 -0.000000954 -0.000013301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980262 RMS 0.000232946 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010974991 at pt 143 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.30790 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397492 -0.386396 -1.901098 2 6 0 0.130658 0.789340 -1.508383 3 6 0 1.264389 0.866387 -0.570438 4 6 0 1.807109 -0.420118 -0.057391 5 6 0 1.167563 -1.659279 -0.534709 6 6 0 0.134286 -1.647388 -1.398571 7 1 0 -1.233896 -0.437903 -2.598595 8 1 0 -0.255020 1.738127 -1.883343 9 1 0 1.570834 -2.593866 -0.142335 10 1 0 -0.337544 -2.564609 -1.747370 11 8 0 -1.079051 -0.729845 1.764816 12 16 0 -1.646332 0.369949 1.093905 13 8 0 -2.805551 0.630122 0.336735 14 6 0 2.832062 -0.482157 0.808908 15 1 0 3.228344 -1.411123 1.192717 16 1 0 3.342433 0.386436 1.198466 17 6 0 1.761852 2.061483 -0.210535 18 1 0 2.591929 2.184390 0.469489 19 1 0 1.377850 3.000744 -0.578958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347414 0.000000 3 C 2.470217 1.473439 0.000000 4 C 2.874137 2.525600 1.487568 0.000000 5 C 2.436523 2.831774 2.527774 1.473897 0.000000 6 C 1.457883 2.439203 2.877847 2.470484 1.346870 7 H 1.090287 2.134642 3.472178 3.963048 3.393875 8 H 2.129369 1.090661 2.189122 3.499214 3.922362 9 H 3.441000 3.922534 3.500076 2.188201 1.090889 10 H 2.184453 3.394893 3.965235 3.471946 2.134365 11 O 3.744517 3.805936 3.673293 3.427286 3.346482 12 S 3.331922 3.178912 3.389511 3.725042 3.832513 13 O 3.440923 3.471474 4.176505 4.747101 4.667591 14 C 4.217028 3.779434 2.485712 1.343447 2.441614 15 H 4.875290 4.661934 3.486099 2.136532 2.700445 16 H 4.918497 4.219580 2.770856 2.141244 3.452377 17 C 3.675988 2.442038 1.343598 2.486734 3.781843 18 H 4.600572 3.451955 2.140314 2.770741 4.220311 19 H 4.046308 2.703632 2.137387 3.486917 4.664975 6 7 8 9 10 6 C 0.000000 7 H 2.185139 0.000000 8 H 3.442132 2.490962 0.000000 9 H 2.130169 4.306727 5.013084 0.000000 10 H 1.088843 2.459859 4.305674 2.493772 0.000000 11 O 3.510141 4.375907 4.480958 3.759480 4.031332 12 S 3.667790 3.802273 3.559728 4.545618 4.289218 13 O 4.103776 3.496704 3.558318 5.456771 4.543221 14 C 3.675421 5.305191 4.659179 2.637210 4.573572 15 H 4.042745 5.935722 5.613711 2.434869 4.763423 16 H 4.601440 6.003332 4.926082 3.717326 5.561371 17 C 4.220915 4.574306 2.640194 4.659766 5.307547 18 H 4.920587 5.561160 3.720227 4.924296 6.004104 19 H 4.880916 4.767016 2.441698 5.614939 5.939774 11 12 13 14 15 11 O 0.000000 12 S 1.407650 0.000000 13 O 2.621017 1.408824 0.000000 14 C 4.033846 4.567638 5.765656 0.000000 15 H 4.398305 5.190804 6.427074 1.080429 0.000000 16 H 4.595254 4.989888 6.212863 1.080133 1.801184 17 C 4.445701 4.022259 4.817621 2.941889 4.022276 18 H 4.862791 4.652413 5.618377 2.698766 3.722337 19 H 5.044496 4.343412 4.894812 4.021380 5.101738 16 17 18 19 16 H 0.000000 17 C 2.699871 0.000000 18 H 2.080217 1.080077 0.000000 19 H 3.722020 1.079539 1.799906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3187705 0.7366914 0.7215806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9851637875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000485 -0.000027 -0.000496 Rot= 1.000000 0.000010 0.000019 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125002413267E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.76D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233235 -0.000029533 -0.000247841 2 6 0.000219641 -0.000018493 -0.000240588 3 6 0.000154475 -0.000006365 -0.000168624 4 6 0.000138081 -0.000000132 -0.000129668 5 6 0.000162429 -0.000006705 -0.000147330 6 6 0.000207818 -0.000017103 -0.000198997 7 1 0.000022730 -0.000003216 -0.000024117 8 1 0.000020277 -0.000001687 -0.000023531 9 1 0.000012361 -0.000000047 -0.000010234 10 1 0.000019196 -0.000001662 -0.000017495 11 8 -0.000572389 -0.000047004 0.000507326 12 16 -0.000886950 0.000053160 0.000926916 13 8 0.000025387 0.000066798 0.000030107 14 6 0.000101898 0.000013074 -0.000091439 15 1 0.000007766 0.000001729 -0.000005819 16 1 0.000007001 0.000001396 -0.000007010 17 6 0.000112433 -0.000003790 -0.000131451 18 1 0.000003799 0.000000292 -0.000007085 19 1 0.000010815 -0.000000712 -0.000013117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926916 RMS 0.000219126 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012173237 at pt 143 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.61108 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388804 -0.387248 -1.910351 2 6 0 0.138889 0.788624 -1.517645 3 6 0 1.270078 0.866145 -0.576718 4 6 0 1.812025 -0.420061 -0.062119 5 6 0 1.173275 -1.659445 -0.539806 6 6 0 0.141708 -1.647953 -1.405680 7 1 0 -1.223855 -0.439174 -2.609370 8 1 0 -0.245955 1.737207 -1.893880 9 1 0 1.575844 -2.593821 -0.146250 10 1 0 -0.329555 -2.565348 -1.754810 11 8 0 -1.094703 -0.731319 1.778725 12 16 0 -1.657564 0.370292 1.107442 13 8 0 -2.806800 0.632486 0.336197 14 6 0 2.835852 -0.481635 0.805553 15 1 0 3.231712 -1.410381 1.190302 16 1 0 3.345762 0.387163 1.195240 17 6 0 1.766017 2.061452 -0.215406 18 1 0 2.594126 2.184749 0.466927 19 1 0 1.382597 3.000520 -0.584928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347350 0.000000 3 C 2.470114 1.473412 0.000000 4 C 2.874141 2.525640 1.487564 0.000000 5 C 2.436590 2.831813 2.527715 1.473859 0.000000 6 C 1.457914 2.439150 2.877688 2.470391 1.346848 7 H 1.090245 2.134578 3.472065 3.963007 3.393876 8 H 2.129316 1.090627 2.189069 3.499205 3.922369 9 H 3.441055 3.922563 3.500023 2.188171 1.090874 10 H 2.184451 3.394822 3.965082 3.471862 2.134337 11 O 3.771732 3.833801 3.700296 3.454657 3.373533 12 S 3.360163 3.208321 3.413701 3.745742 3.853169 13 O 3.454496 3.483991 4.184369 4.753952 4.675610 14 C 4.217043 3.779473 2.485726 1.343454 2.441596 15 H 4.875345 4.661991 3.486107 2.136540 2.700457 16 H 4.918474 4.219591 2.770870 2.141240 3.452345 17 C 3.675898 2.442020 1.343600 2.486669 3.781753 18 H 4.600488 3.451938 2.140330 2.770669 4.220208 19 H 4.046181 2.703563 2.137354 3.486848 4.664882 6 7 8 9 10 6 C 0.000000 7 H 2.185127 0.000000 8 H 3.442082 2.490954 0.000000 9 H 2.130159 4.306713 5.013080 0.000000 10 H 1.088850 2.459809 4.305614 2.493756 0.000000 11 O 3.536858 4.399706 4.505777 3.782362 4.054008 12 S 3.691405 3.828580 3.587343 4.562087 4.309765 13 O 4.114393 3.511486 3.570936 5.463459 4.553592 14 C 3.675358 5.305160 4.659156 2.637210 4.573524 15 H 4.042733 5.935725 5.613703 2.434913 4.763429 16 H 4.601352 6.003273 4.926024 3.717320 5.561301 17 C 4.220760 4.574225 2.640159 4.659669 5.307397 18 H 4.920428 5.561075 3.720183 4.924187 6.003953 19 H 4.880752 4.766913 2.441618 5.614840 5.939611 11 12 13 14 15 11 O 0.000000 12 S 1.407473 0.000000 13 O 2.621475 1.408655 0.000000 14 C 4.056928 4.583416 5.770709 0.000000 15 H 4.418737 5.204103 6.431675 1.080419 0.000000 16 H 4.616186 5.004125 6.217086 1.080127 1.801165 17 C 4.467644 4.041146 4.822538 2.941802 4.022176 18 H 4.881774 4.666839 5.621086 2.698649 3.722196 19 H 5.064631 4.361742 4.899705 4.021293 5.101639 16 17 18 19 16 H 0.000000 17 C 2.699770 0.000000 18 H 2.080075 1.080067 0.000000 19 H 3.721915 1.079540 1.799912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3135271 0.7312749 0.7162498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5670041319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000481 -0.000014 -0.000499 Rot= 1.000000 0.000016 0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126071625329E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=9.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223947 -0.000024703 -0.000240023 2 6 0.000216900 -0.000014017 -0.000238541 3 6 0.000147331 -0.000002574 -0.000163209 4 6 0.000124962 0.000003392 -0.000119265 5 6 0.000136599 -0.000002359 -0.000124158 6 6 0.000185443 -0.000011241 -0.000177509 7 1 0.000022545 -0.000002851 -0.000023640 8 1 0.000021099 -0.000001624 -0.000024054 9 1 0.000009104 0.000000612 -0.000007449 10 1 0.000016496 -0.000001206 -0.000015046 11 8 -0.000536463 -0.000057617 0.000468240 12 16 -0.000838719 0.000039633 0.000873864 13 8 0.000040997 0.000057000 0.000036466 14 6 0.000095320 0.000014775 -0.000087536 15 1 0.000006755 0.000001954 -0.000005198 16 1 0.000007394 0.000001575 -0.000007487 17 6 0.000106869 -0.000000652 -0.000125924 18 1 0.000002611 0.000000435 -0.000006656 19 1 0.000010810 -0.000000533 -0.000012874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873864 RMS 0.000206203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013391332 at pt 143 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.91426 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379950 -0.387955 -1.919878 2 6 0 0.147501 0.788037 -1.527408 3 6 0 1.275858 0.866031 -0.583164 4 6 0 1.816765 -0.419876 -0.066733 5 6 0 1.178393 -1.659451 -0.544323 6 6 0 0.148723 -1.648351 -1.412427 7 1 0 -1.213421 -0.440297 -2.620686 8 1 0 -0.236103 1.736400 -1.905368 9 1 0 1.579801 -2.593593 -0.149069 10 1 0 -0.322249 -2.565897 -1.761577 11 8 0 -1.110325 -0.733175 1.792420 12 16 0 -1.668762 0.370439 1.121070 13 8 0 -2.807731 0.634748 0.335736 14 6 0 2.839617 -0.481013 0.802129 15 1 0 3.234857 -1.409534 1.188028 16 1 0 3.349411 0.387962 1.191553 17 6 0 1.770224 2.061543 -0.220371 18 1 0 2.596121 2.185228 0.464552 19 1 0 1.387579 3.000415 -0.591196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.470017 1.473387 0.000000 4 C 2.874147 2.525681 1.487561 0.000000 5 C 2.436655 2.831853 2.527661 1.473824 0.000000 6 C 1.457944 2.439100 2.877538 2.470305 1.346829 7 H 1.090204 2.134518 3.471959 3.962968 3.393876 8 H 2.129269 1.090595 2.189016 3.499196 3.922378 9 H 3.441109 3.922591 3.499974 2.188144 1.090860 10 H 2.184450 3.394756 3.964937 3.471783 2.134309 11 O 3.799182 3.862314 3.727563 3.481733 3.399497 12 S 3.388740 3.238461 3.438140 3.766215 3.873019 13 O 3.468117 3.496884 4.192083 4.760271 4.682631 14 C 4.217060 3.779513 2.485740 1.343460 2.441580 15 H 4.875401 4.662046 3.486114 2.136547 2.700471 16 H 4.918454 4.219601 2.770883 2.141236 3.452317 17 C 3.675814 2.442006 1.343602 2.486607 3.781668 18 H 4.600410 3.451925 2.140347 2.770601 4.220112 19 H 4.046061 2.703498 2.137321 3.486783 4.664795 6 7 8 9 10 6 C 0.000000 7 H 2.185113 0.000000 8 H 3.442037 2.490951 0.000000 9 H 2.130151 4.306700 5.013076 0.000000 10 H 1.088858 2.459763 4.305561 2.493741 0.000000 11 O 3.562836 4.424015 4.531744 3.803592 4.075638 12 S 3.714482 3.855562 3.616308 4.577325 4.329529 13 O 4.124226 3.526751 3.584613 5.468790 4.562945 14 C 3.675302 5.305133 4.659132 2.637215 4.573480 15 H 4.042725 5.935731 5.613694 2.434960 4.763438 16 H 4.601270 6.003217 4.925963 3.717319 5.561236 17 C 4.220613 4.574150 2.640128 4.659575 5.307255 18 H 4.920278 5.560996 3.720142 4.924080 6.003809 19 H 4.880595 4.766815 2.441542 5.614744 5.939455 11 12 13 14 15 11 O 0.000000 12 S 1.407313 0.000000 13 O 2.621895 1.408495 0.000000 14 C 4.079988 4.599149 5.775377 0.000000 15 H 4.438847 5.217113 6.435710 1.080409 0.000000 16 H 4.637589 5.018698 6.221231 1.080120 1.801146 17 C 4.489915 4.060285 4.827283 2.941717 4.022078 18 H 4.900821 4.681207 5.623361 2.698535 3.722058 19 H 5.085356 4.380622 4.904713 4.021207 5.101541 16 17 18 19 16 H 0.000000 17 C 2.699673 0.000000 18 H 2.079938 1.080057 0.000000 19 H 3.721812 1.079541 1.799918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3083525 0.7259617 0.7109699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1550034284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000477 -0.000002 -0.000500 Rot= 1.000000 0.000022 0.000022 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127076861629E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.67D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214761 -0.000020549 -0.000231620 2 6 0.000213317 -0.000010055 -0.000235166 3 6 0.000140267 0.000000808 -0.000157719 4 6 0.000112914 0.000006479 -0.000109781 5 6 0.000113424 0.000001600 -0.000103626 6 6 0.000164946 -0.000005679 -0.000157971 7 1 0.000022357 -0.000002573 -0.000022984 8 1 0.000021799 -0.000001763 -0.000024245 9 1 0.000006139 0.000001456 -0.000005134 10 1 0.000014059 -0.000000679 -0.000012852 11 8 -0.000504660 -0.000065989 0.000434228 12 16 -0.000790827 0.000025780 0.000820435 13 8 0.000054873 0.000048701 0.000042457 14 6 0.000089297 0.000016298 -0.000083875 15 1 0.000005850 0.000002210 -0.000004672 16 1 0.000007660 0.000001631 -0.000007912 17 6 0.000101563 0.000002181 -0.000120621 18 1 0.000001478 0.000000556 -0.000006373 19 1 0.000010782 -0.000000412 -0.000012568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820435 RMS 0.000193918 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 = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014626889 at pt 143 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 11.21745 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370953 -0.388517 -1.929646 2 6 0 0.156468 0.787578 -1.537631 3 6 0 1.281719 0.866045 -0.589762 4 6 0 1.821329 -0.419562 -0.071234 5 6 0 1.182924 -1.659294 -0.548274 6 6 0 0.155330 -1.648580 -1.418812 7 1 0 -1.202625 -0.441271 -2.632495 8 1 0 -0.225504 1.735704 -1.917745 9 1 0 1.582732 -2.593178 -0.150832 10 1 0 -0.315624 -2.566251 -1.767679 11 8 0 -1.125965 -0.735399 1.805970 12 16 0 -1.679884 0.370370 1.134724 13 8 0 -2.808336 0.636929 0.335362 14 6 0 2.843361 -0.480289 0.798630 15 1 0 3.237791 -1.408581 1.185880 16 1 0 3.353377 0.388835 1.187415 17 6 0 1.774470 2.061758 -0.225430 18 1 0 2.597926 2.185830 0.462341 19 1 0 1.392786 3.000430 -0.597751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469928 1.473365 0.000000 4 C 2.874154 2.525721 1.487560 0.000000 5 C 2.436719 2.831894 2.527611 1.473792 0.000000 6 C 1.457972 2.439053 2.877397 2.470223 1.346811 7 H 1.090164 2.134463 3.471858 3.962932 3.393877 8 H 2.129228 1.090565 2.188965 3.499185 3.922388 9 H 3.441162 3.922621 3.499927 2.188121 1.090847 10 H 2.184449 3.394696 3.964801 3.471709 2.134283 11 O 3.826904 3.891498 3.755142 3.508588 3.424473 12 S 3.417540 3.269210 3.462750 3.786400 3.892003 13 O 3.481758 3.510109 4.199631 4.766057 4.688668 14 C 4.217076 3.779549 2.485754 1.343466 2.441568 15 H 4.875455 4.662099 3.486121 2.136552 2.700486 16 H 4.918433 4.219609 2.770894 2.141232 3.452292 17 C 3.675737 2.441994 1.343604 2.486548 3.781585 18 H 4.600338 3.451915 2.140363 2.770537 4.220018 19 H 4.045947 2.703437 2.137288 3.486720 4.664710 6 7 8 9 10 6 C 0.000000 7 H 2.185100 0.000000 8 H 3.441997 2.490954 0.000000 9 H 2.130145 4.306689 5.013075 0.000000 10 H 1.088865 2.459719 4.305514 2.493727 0.000000 11 O 3.588152 4.448860 4.558863 3.823278 4.096295 12 S 3.736939 3.883102 3.646495 4.591289 4.348435 13 O 4.133278 3.542457 3.599280 5.472792 4.571296 14 C 3.675250 5.305106 4.659104 2.637227 4.573441 15 H 4.042720 5.935736 5.613682 2.435013 4.763451 16 H 4.601194 6.003161 4.925898 3.717324 5.561177 17 C 4.220471 4.574080 2.640102 4.659481 5.307117 18 H 4.920133 5.560923 3.720105 4.923974 6.003669 19 H 4.880444 4.766723 2.441471 5.614648 5.939304 11 12 13 14 15 11 O 0.000000 12 S 1.407168 0.000000 13 O 2.622279 1.408346 0.000000 14 C 4.103092 4.614794 5.779660 0.000000 15 H 4.458705 5.229800 6.439188 1.080399 0.000000 16 H 4.659508 5.033571 6.225292 1.080114 1.801129 17 C 4.512559 4.079629 4.831846 2.941637 4.021984 18 H 4.919987 4.695493 5.625201 2.698429 3.721925 19 H 5.106701 4.399999 4.909813 4.021126 5.101447 16 17 18 19 16 H 0.000000 17 C 2.699583 0.000000 18 H 2.079815 1.080048 0.000000 19 H 3.721715 1.079542 1.799925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3032577 0.7207535 0.7057477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7493259236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000472 0.000010 -0.000502 Rot= 1.000000 0.000027 0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128022208468E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=9.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.81D-09 Max=7.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205440 -0.000017023 -0.000222376 2 6 0.000208703 -0.000006592 -0.000230274 3 6 0.000133210 0.000003788 -0.000152008 4 6 0.000101861 0.000009144 -0.000101071 5 6 0.000092772 0.000005208 -0.000085504 6 6 0.000146138 -0.000000424 -0.000140126 7 1 0.000022127 -0.000002373 -0.000022129 8 1 0.000022345 -0.000002083 -0.000024095 9 1 0.000003466 0.000002458 -0.000003255 10 1 0.000011872 -0.000000089 -0.000010885 11 8 -0.000476422 -0.000072311 0.000404313 12 16 -0.000742680 0.000011847 0.000766190 13 8 0.000066870 0.000041721 0.000048047 14 6 0.000083784 0.000017633 -0.000080391 15 1 0.000005049 0.000002487 -0.000004232 16 1 0.000007802 0.000001568 -0.000008286 17 6 0.000096508 0.000004723 -0.000115494 18 1 0.000000429 0.000000661 -0.000006221 19 1 0.000010726 -0.000000343 -0.000012203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766190 RMS 0.000182060 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015884406 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 11.52063 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361837 -0.388937 -1.939618 2 6 0 0.165760 0.787244 -1.548267 3 6 0 1.287654 0.866187 -0.596498 4 6 0 1.825724 -0.419117 -0.075626 5 6 0 1.186886 -1.658970 -0.551681 6 6 0 0.161529 -1.648637 -1.424833 7 1 0 -1.191504 -0.442102 -2.644741 8 1 0 -0.214205 1.735115 -1.930941 9 1 0 1.584674 -2.592572 -0.151591 10 1 0 -0.309672 -2.566408 -1.773128 11 8 0 -1.141681 -0.737975 1.819442 12 16 0 -1.690890 0.370062 1.148338 13 8 0 -2.808617 0.639048 0.335086 14 6 0 2.847092 -0.479462 0.795052 15 1 0 3.240532 -1.407520 1.183840 16 1 0 3.357659 0.389780 1.182833 17 6 0 1.778759 2.062097 -0.230587 18 1 0 2.599562 2.186558 0.460263 19 1 0 1.398210 3.000566 -0.604585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.469844 1.473344 0.000000 4 C 2.874161 2.525760 1.487560 0.000000 5 C 2.436781 2.831934 2.527565 1.473763 0.000000 6 C 1.457999 2.439010 2.877262 2.470147 1.346796 7 H 1.090124 2.134411 3.471764 3.962896 3.393878 8 H 2.129193 1.090537 2.188916 3.499174 3.922400 9 H 3.441214 3.922649 3.499883 2.188100 1.090834 10 H 2.184450 3.394640 3.964671 3.471640 2.134259 11 O 3.854934 3.921372 3.783090 3.535314 3.448577 12 S 3.446438 3.300435 3.487452 3.806241 3.910069 13 O 3.495391 3.523620 4.207003 4.771322 4.693750 14 C 4.217090 3.779581 2.485766 1.343471 2.441560 15 H 4.875507 4.662148 3.486127 2.136557 2.700504 16 H 4.918410 4.219610 2.770903 2.141228 3.452271 17 C 3.675664 2.441986 1.343605 2.486492 3.781502 18 H 4.600270 3.451908 2.140380 2.770478 4.219926 19 H 4.045838 2.703380 2.137256 3.486660 4.664626 6 7 8 9 10 6 C 0.000000 7 H 2.185086 0.000000 8 H 3.441961 2.490963 0.000000 9 H 2.130141 4.306679 5.013075 0.000000 10 H 1.088872 2.459677 4.305475 2.493714 0.000000 11 O 3.612891 4.474254 4.587129 3.841551 4.116062 12 S 3.758698 3.911067 3.677761 4.603948 4.366416 13 O 4.141567 3.558554 3.614860 5.475511 4.578672 14 C 3.675202 5.305076 4.659069 2.637246 4.573407 15 H 4.042719 5.935740 5.613663 2.435075 4.763468 16 H 4.601121 6.003102 4.925822 3.717337 5.561121 17 C 4.220333 4.574015 2.640080 4.659384 5.306980 18 H 4.919992 5.560853 3.720072 4.923865 6.003529 19 H 4.880295 4.766636 2.441407 5.614550 5.939154 11 12 13 14 15 11 O 0.000000 12 S 1.407038 0.000000 13 O 2.622627 1.408206 0.000000 14 C 4.126320 4.630312 5.783569 0.000000 15 H 4.478401 5.242136 6.442129 1.080390 0.000000 16 H 4.682005 5.048706 6.229267 1.080109 1.801113 17 C 4.535636 4.099132 4.836224 2.941564 4.021894 18 H 4.939348 4.709680 5.626620 2.698336 3.721801 19 H 5.128708 4.419823 4.914992 4.021050 5.101357 16 17 18 19 16 H 0.000000 17 C 2.699505 0.000000 18 H 2.079719 1.080038 0.000000 19 H 3.721627 1.079544 1.799933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2982557 0.7156501 0.7005874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3500236464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000467 0.000023 -0.000503 Rot= 1.000000 0.000033 0.000024 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128910554244E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.94D-09 Max=8.71D-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 0.000195810 -0.000014069 -0.000212139 2 6 0.000202957 -0.000003602 -0.000223792 3 6 0.000126123 0.000006366 -0.000145983 4 6 0.000091742 0.000011403 -0.000093020 5 6 0.000074514 0.000008493 -0.000069576 6 6 0.000128839 0.000004512 -0.000123741 7 1 0.000021825 -0.000002241 -0.000021078 8 1 0.000022710 -0.000002555 -0.000023615 9 1 0.000001088 0.000003584 -0.000001773 10 1 0.000009912 0.000000554 -0.000009123 11 8 -0.000451261 -0.000076708 0.000377601 12 16 -0.000693855 -0.000001994 0.000710998 13 8 0.000076876 0.000035877 0.000053199 14 6 0.000078726 0.000018776 -0.000077025 15 1 0.000004348 0.000002779 -0.000003866 16 1 0.000007826 0.000001395 -0.000008605 17 6 0.000091693 0.000006998 -0.000110501 18 1 -0.000000512 0.000000751 -0.000006180 19 1 0.000010638 -0.000000319 -0.000011781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710998 RMS 0.000170479 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017175602 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 11.82382 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352629 -0.389214 -1.949750 2 6 0 0.175344 0.787034 -1.559266 3 6 0 1.293658 0.866459 -0.603359 4 6 0 1.829959 -0.418539 -0.079913 5 6 0 1.190302 -1.658475 -0.554567 6 6 0 0.167324 -1.648521 -1.430490 7 1 0 -1.180101 -0.442793 -2.657357 8 1 0 -0.202258 1.734628 -1.944874 9 1 0 1.585676 -2.591767 -0.151405 10 1 0 -0.304377 -2.566364 -1.777938 11 8 0 -1.157545 -0.740890 1.832905 12 16 0 -1.701739 0.369498 1.161844 13 8 0 -2.808578 0.641126 0.334922 14 6 0 2.850820 -0.478531 0.791391 15 1 0 3.243104 -1.406351 1.181887 16 1 0 3.362255 0.390797 1.177817 17 6 0 1.783096 2.062563 -0.235848 18 1 0 2.601058 2.187416 0.458278 19 1 0 1.403846 3.000824 -0.611692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.469766 1.473326 0.000000 4 C 2.874168 2.525795 1.487561 0.000000 5 C 2.436841 2.831973 2.527520 1.473737 0.000000 6 C 1.458025 2.438970 2.877134 2.470074 1.346782 7 H 1.090086 2.134364 3.471675 3.962861 3.393879 8 H 2.129165 1.090510 2.188868 3.499159 3.922413 9 H 3.441266 3.922678 3.499838 2.188083 1.090823 10 H 2.184452 3.394589 3.964547 3.471575 2.134236 11 O 3.883303 3.951957 3.811476 3.562017 3.471941 12 S 3.475307 3.331999 3.512167 3.825684 3.927168 13 O 3.508990 3.537376 4.214201 4.776087 4.697914 14 C 4.217098 3.779605 2.485776 1.343476 2.441555 15 H 4.875553 4.662189 3.486132 2.136561 2.700526 16 H 4.918379 4.219600 2.770909 2.141224 3.452253 17 C 3.675595 2.441982 1.343607 2.486440 3.781417 18 H 4.600205 3.451904 2.140396 2.770423 4.219830 19 H 4.045734 2.703327 2.137223 3.486604 4.664540 6 7 8 9 10 6 C 0.000000 7 H 2.185071 0.000000 8 H 3.441930 2.490978 0.000000 9 H 2.130139 4.306670 5.013076 0.000000 10 H 1.088880 2.459639 4.305442 2.493704 0.000000 11 O 3.637144 4.500202 4.616533 3.858561 4.135026 12 S 3.779682 3.939317 3.709949 4.615281 4.383404 13 O 4.149115 3.574990 3.631270 5.477005 4.585106 14 C 3.675157 5.305041 4.659024 2.637275 4.573376 15 H 4.042720 5.935738 5.613636 2.435149 4.763489 16 H 4.601050 6.003035 4.925731 3.717358 5.561069 17 C 4.220194 4.573954 2.640065 4.659281 5.306841 18 H 4.919849 5.560786 3.720045 4.923749 6.003386 19 H 4.880146 4.766553 2.441351 5.614446 5.939002 11 12 13 14 15 11 O 0.000000 12 S 1.406923 0.000000 13 O 2.622943 1.408075 0.000000 14 C 4.149768 4.645664 5.787123 0.000000 15 H 4.498041 5.254095 6.444561 1.080381 0.000000 16 H 4.705151 5.064064 6.233163 1.080103 1.801098 17 C 4.559217 4.118748 4.840427 2.941499 4.021811 18 H 4.958999 4.723759 5.627646 2.698262 3.721692 19 H 5.151427 4.440041 4.920241 4.020981 5.101273 16 17 18 19 16 H 0.000000 17 C 2.699443 0.000000 18 H 2.079662 1.080028 0.000000 19 H 3.721551 1.079547 1.799940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2933610 0.7106488 0.6954919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9570605681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000462 0.000035 -0.000504 Rot= 1.000000 0.000038 0.000025 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129743905579E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.12D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185771 -0.000011619 -0.000200860 2 6 0.000196067 -0.000001062 -0.000215773 3 6 0.000118997 0.000008564 -0.000139607 4 6 0.000082490 0.000013278 -0.000085527 5 6 0.000058515 0.000011477 -0.000055626 6 6 0.000112898 0.000009113 -0.000108643 7 1 0.000021417 -0.000002167 -0.000019834 8 1 0.000022882 -0.000003146 -0.000022825 9 1 -0.000000996 0.000004794 -0.000000646 10 1 0.000008163 0.000001237 -0.000007539 11 8 -0.000428720 -0.000079351 0.000353336 12 16 -0.000644140 -0.000015545 0.000655000 13 8 0.000084803 0.000030992 0.000057847 14 6 0.000074069 0.000019724 -0.000073728 15 1 0.000003744 0.000003074 -0.000003568 16 1 0.000007737 0.000001123 -0.000008865 17 6 0.000087118 0.000009011 -0.000105614 18 1 -0.000001329 0.000000834 -0.000006223 19 1 0.000010514 -0.000000331 -0.000011305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655000 RMS 0.000159086 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 = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018514058 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 12.12701 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343356 -0.389353 -1.959995 2 6 0 0.185189 0.786944 -1.570574 3 6 0 1.299726 0.866862 -0.610333 4 6 0 1.834047 -0.417826 -0.084102 5 6 0 1.193196 -1.657804 -0.556956 6 6 0 0.172722 -1.648230 -1.435779 7 1 0 -1.168464 -0.443351 -2.670269 8 1 0 -0.189719 1.734239 -1.959463 9 1 0 1.585793 -2.590756 -0.150335 10 1 0 -0.299728 -2.566116 -1.782119 11 8 0 -1.173633 -0.744136 1.846425 12 16 0 -1.712388 0.368660 1.175176 13 8 0 -2.808232 0.643182 0.334883 14 6 0 2.854559 -0.477496 0.787638 15 1 0 3.245533 -1.405071 1.180002 16 1 0 3.367165 0.391886 1.172375 17 6 0 1.787493 2.063157 -0.241223 18 1 0 2.602449 2.188406 0.456344 19 1 0 1.409692 3.001204 -0.619066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347102 0.000000 3 C 2.469693 1.473310 0.000000 4 C 2.874173 2.525827 1.487562 0.000000 5 C 2.436899 2.832012 2.527477 1.473712 0.000000 6 C 1.458050 2.438933 2.877010 2.470005 1.346770 7 H 1.090049 2.134322 3.471592 3.962825 3.393880 8 H 2.129143 1.090486 2.188822 3.499142 3.922428 9 H 3.441316 3.922706 3.499793 2.188068 1.090812 10 H 2.184455 3.394541 3.964426 3.471514 2.134216 11 O 3.912040 3.983275 3.840374 3.588810 3.494697 12 S 3.504016 3.363763 3.536817 3.844678 3.943255 13 O 3.522528 3.551338 4.221230 4.780381 4.701207 14 C 4.217098 3.779618 2.485785 1.343479 2.441555 15 H 4.875591 4.662221 3.486136 2.136563 2.700553 16 H 4.918338 4.219575 2.770913 2.141219 3.452240 17 C 3.675527 2.441981 1.343608 2.486390 3.781327 18 H 4.600141 3.451904 2.140412 2.770373 4.219728 19 H 4.045633 2.703280 2.137191 3.486550 4.664449 6 7 8 9 10 6 C 0.000000 7 H 2.185057 0.000000 8 H 3.441904 2.491001 0.000000 9 H 2.130139 4.306662 5.013080 0.000000 10 H 1.088888 2.459602 4.305416 2.493695 0.000000 11 O 3.661000 4.526700 4.647065 3.874466 4.153270 12 S 3.799812 3.967702 3.742899 4.625270 4.399331 13 O 4.155947 3.591703 3.648430 5.477339 4.590630 14 C 3.675113 5.304997 4.658966 2.637315 4.573348 15 H 4.042722 5.935727 5.613596 2.435238 4.763514 16 H 4.600979 6.002954 4.925622 3.717392 5.561018 17 C 4.220053 4.573896 2.640057 4.659169 5.306697 18 H 4.919703 5.560722 3.720026 4.923620 6.003235 19 H 4.879995 4.766474 2.441307 5.614333 5.938844 11 12 13 14 15 11 O 0.000000 12 S 1.406822 0.000000 13 O 2.623228 1.407952 0.000000 14 C 4.173543 4.660813 5.790347 0.000000 15 H 4.517741 5.265656 6.446522 1.080372 0.000000 16 H 4.729032 5.079608 6.236993 1.080098 1.801084 17 C 4.583387 4.138439 4.844473 2.941446 4.021737 18 H 4.979048 4.737722 5.628316 2.698212 3.721601 19 H 5.174919 4.460603 4.925563 4.020922 5.101197 16 17 18 19 16 H 0.000000 17 C 2.699403 0.000000 18 H 2.079658 1.080019 0.000000 19 H 3.721492 1.079551 1.799949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2885890 0.7057461 0.6904632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5703474930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000457 0.000047 -0.000504 Rot= 1.000000 0.000042 0.000025 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130523714988E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.32D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-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 0.000175297 -0.000009607 -0.000188592 2 6 0.000188092 0.000001057 -0.000206350 3 6 0.000111859 0.000010385 -0.000132892 4 6 0.000074051 0.000014796 -0.000078521 5 6 0.000044632 0.000014175 -0.000043456 6 6 0.000098185 0.000013365 -0.000094683 7 1 0.000020891 -0.000002138 -0.000018426 8 1 0.000022857 -0.000003829 -0.000021762 9 1 -0.000002788 0.000006050 0.000000168 10 1 0.000006608 0.000001948 -0.000006113 11 8 -0.000408452 -0.000080273 0.000330793 12 16 -0.000593489 -0.000028755 0.000598689 13 8 0.000090613 0.000026895 0.000061912 14 6 0.000069762 0.000020483 -0.000070460 15 1 0.000003226 0.000003365 -0.000003323 16 1 0.000007543 0.000000766 -0.000009067 17 6 0.000082767 0.000010783 -0.000100804 18 1 -0.000002009 0.000000910 -0.000006327 19 1 0.000010355 -0.000000376 -0.000010786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598689 RMS 0.000147853 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019908937 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 12.43020 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334049 -0.389354 -1.970302 2 6 0 0.195261 0.786972 -1.582139 3 6 0 1.305857 0.867396 -0.617407 4 6 0 1.838002 -0.416975 -0.088199 5 6 0 1.195595 -1.656952 -0.558870 6 6 0 0.177724 -1.647759 -1.440694 7 1 0 -1.156644 -0.443780 -2.683397 8 1 0 -0.176642 1.733941 -1.974627 9 1 0 1.585079 -2.589528 -0.148440 10 1 0 -0.295713 -2.565659 -1.785675 11 8 0 -1.190029 -0.747708 1.860060 12 16 0 -1.722792 0.367531 1.188268 13 8 0 -2.807594 0.645235 0.334984 14 6 0 2.858324 -0.476354 0.783788 15 1 0 3.247847 -1.403678 1.178162 16 1 0 3.372394 0.393044 1.166515 17 6 0 1.791963 2.063882 -0.246724 18 1 0 2.603773 2.189533 0.454415 19 1 0 1.415751 3.001707 -0.626708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469624 1.473296 0.000000 4 C 2.874175 2.525855 1.487564 0.000000 5 C 2.436956 2.832050 2.527433 1.473690 0.000000 6 C 1.458074 2.438898 2.876889 2.469938 1.346758 7 H 1.090013 2.134283 3.471514 3.962786 3.393881 8 H 2.129127 1.090463 2.188778 3.499120 3.922443 9 H 3.441366 3.922734 3.499746 2.188056 1.090802 10 H 2.184458 3.394497 3.964309 3.471456 2.134197 11 O 3.941167 4.015346 3.869865 3.615809 3.516980 12 S 3.532428 3.395587 3.561326 3.863169 3.958283 13 O 3.535979 3.565471 4.228106 4.784238 4.703675 14 C 4.217088 3.779617 2.485792 1.343482 2.441559 15 H 4.875618 4.662240 3.486139 2.136566 2.700586 16 H 4.918281 4.219532 2.770913 2.141214 3.452230 17 C 3.675461 2.441985 1.343608 2.486342 3.781229 18 H 4.600077 3.451907 2.140428 2.770328 4.219616 19 H 4.045534 2.703239 2.137159 3.486499 4.664352 6 7 8 9 10 6 C 0.000000 7 H 2.185043 0.000000 8 H 3.441883 2.491030 0.000000 9 H 2.130140 4.306656 5.013084 0.000000 10 H 1.088896 2.459569 4.305397 2.493689 0.000000 11 O 3.684538 4.553733 4.678714 3.889421 4.170866 12 S 3.819005 3.996065 3.776448 4.633897 4.414124 13 O 4.162088 3.608630 3.666264 5.476583 4.595278 14 C 3.675068 5.304941 4.658892 2.637367 4.573323 15 H 4.042726 5.935704 5.613542 2.435346 4.763543 16 H 4.600905 6.002856 4.925488 3.717438 5.560967 17 C 4.219906 4.573841 2.640059 4.659043 5.306543 18 H 4.919549 5.560660 3.720015 4.923475 6.003072 19 H 4.879838 4.766400 2.441277 5.614208 5.938677 11 12 13 14 15 11 O 0.000000 12 S 1.406734 0.000000 13 O 2.623483 1.407837 0.000000 14 C 4.197756 4.675722 5.793273 0.000000 15 H 4.537623 5.276792 6.448050 1.080364 0.000000 16 H 4.753738 5.095297 6.240777 1.080094 1.801071 17 C 4.608238 4.158162 4.848388 2.941408 4.021674 18 H 4.999616 4.751568 5.628677 2.698192 3.721533 19 H 5.199252 4.481459 4.930969 4.020874 5.101132 16 17 18 19 16 H 0.000000 17 C 2.699390 0.000000 18 H 2.079721 1.080009 0.000000 19 H 3.721454 1.079556 1.799958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2839561 0.7009377 0.6855032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1897889010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000453 0.000060 -0.000504 Rot= 1.000000 0.000047 0.000025 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131251186475E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.53D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164426 -0.000007967 -0.000175456 2 6 0.000179155 0.000002780 -0.000195741 3 6 0.000104752 0.000011850 -0.000125890 4 6 0.000066377 0.000015970 -0.000071948 5 6 0.000032722 0.000016606 -0.000032869 6 6 0.000084600 0.000017262 -0.000081765 7 1 0.000020239 -0.000002144 -0.000016883 8 1 0.000022641 -0.000004578 -0.000020468 9 1 -0.000004299 0.000007317 0.000000714 10 1 0.000005229 0.000002678 -0.000004830 11 8 -0.000390151 -0.000079474 0.000309336 12 16 -0.000542070 -0.000041625 0.000542788 13 8 0.000094330 0.000023429 0.000065308 14 6 0.000065755 0.000021058 -0.000067200 15 1 0.000002788 0.000003650 -0.000003124 16 1 0.000007250 0.000000331 -0.000009211 17 6 0.000078640 0.000012321 -0.000096068 18 1 -0.000002547 0.000000982 -0.000006465 19 1 0.000010162 -0.000000445 -0.000010229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542788 RMS 0.000136809 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021375234 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 12.73339 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324741 -0.389219 -1.980620 2 6 0 0.205529 0.787115 -1.593911 3 6 0 1.312053 0.868064 -0.624572 4 6 0 1.841839 -0.415982 -0.092210 5 6 0 1.197524 -1.655911 -0.560329 6 6 0 0.182332 -1.647104 -1.445224 7 1 0 -1.144699 -0.444084 -2.696658 8 1 0 -0.163079 1.733730 -1.990287 9 1 0 1.583588 -2.588074 -0.145775 10 1 0 -0.292326 -2.564985 -1.788602 11 8 0 -1.206817 -0.751604 1.873862 12 16 0 -1.732905 0.366095 1.201054 13 8 0 -2.806682 0.647300 0.335242 14 6 0 2.862130 -0.475104 0.779834 15 1 0 3.250071 -1.402168 1.176349 16 1 0 3.377945 0.394274 1.160243 17 6 0 1.796524 2.064738 -0.252365 18 1 0 2.605073 2.190803 0.452443 19 1 0 1.422028 3.002335 -0.634619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469558 1.473284 0.000000 4 C 2.874174 2.525877 1.487567 0.000000 5 C 2.437011 2.832088 2.527388 1.473670 0.000000 6 C 1.458097 2.438866 2.876770 2.469873 1.346748 7 H 1.089978 2.134249 3.471441 3.962745 3.393882 8 H 2.129117 1.090443 2.188737 3.499093 3.922459 9 H 3.441416 3.922760 3.499695 2.188047 1.090793 10 H 2.184463 3.394456 3.964192 3.471401 2.134180 11 O 3.970694 4.048188 3.900026 3.643129 3.538914 12 S 3.560404 3.427333 3.585617 3.881104 3.972202 13 O 3.549313 3.579748 4.234850 4.787696 4.705369 14 C 4.217063 3.779601 2.485798 1.343484 2.441568 15 H 4.875633 4.662246 3.486142 2.136568 2.700627 16 H 4.918206 4.219467 2.770911 2.141208 3.452225 17 C 3.675395 2.441993 1.343607 2.486297 3.781121 18 H 4.600012 3.451914 2.140444 2.770288 4.219491 19 H 4.045437 2.703204 2.137127 3.486451 4.664245 6 7 8 9 10 6 C 0.000000 7 H 2.185030 0.000000 8 H 3.441866 2.491066 0.000000 9 H 2.130144 4.306652 5.013089 0.000000 10 H 1.088905 2.459537 4.305384 2.493686 0.000000 11 O 3.707828 4.581275 4.711467 3.903578 4.187873 12 S 3.837172 4.024243 3.810438 4.641141 4.427701 13 O 4.167560 3.625703 3.684705 5.474806 4.599073 14 C 3.675021 5.304869 4.658799 2.637435 4.573298 15 H 4.042729 5.935665 5.613469 2.435477 4.763576 16 H 4.600828 6.002735 4.925325 3.717498 5.560916 17 C 4.219751 4.573789 2.640072 4.658902 5.306378 18 H 4.919384 5.560598 3.720015 4.923308 6.002892 19 H 4.879673 4.766330 2.441262 5.614067 5.938496 11 12 13 14 15 11 O 0.000000 12 S 1.406659 0.000000 13 O 2.623710 1.407730 0.000000 14 C 4.222521 4.690350 5.795936 0.000000 15 H 4.557808 5.287477 6.449189 1.080357 0.000000 16 H 4.779365 5.111090 6.244538 1.080089 1.801059 17 C 4.633863 4.177880 4.852207 2.941386 4.021625 18 H 5.020827 4.765294 5.628785 2.698207 3.721492 19 H 5.224497 4.502561 4.936477 4.020840 5.101078 16 17 18 19 16 H 0.000000 17 C 2.699409 0.000000 18 H 2.079863 1.079999 0.000000 19 H 3.721441 1.079561 1.799967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794799 0.6962192 0.6806139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8153214631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000449 0.000072 -0.000503 Rot= 1.000000 0.000051 0.000024 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131927530457E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.73D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153262 -0.000006632 -0.000161653 2 6 0.000169412 0.000004127 -0.000184205 3 6 0.000097728 0.000012964 -0.000118665 4 6 0.000059419 0.000016823 -0.000065776 5 6 0.000022634 0.000018781 -0.000023682 6 6 0.000072056 0.000020796 -0.000069818 7 1 0.000019463 -0.000002178 -0.000015248 8 1 0.000022253 -0.000005375 -0.000018992 9 1 -0.000005538 0.000008568 0.000001034 10 1 0.000004018 0.000003420 -0.000003675 11 8 -0.000373546 -0.000076917 0.000288413 12 16 -0.000490225 -0.000054231 0.000488208 13 8 0.000096019 0.000020479 0.000067930 14 6 0.000062012 0.000021458 -0.000063934 15 1 0.000002420 0.000003923 -0.000002958 16 1 0.000006867 -0.000000167 -0.000009302 17 6 0.000074747 0.000013648 -0.000091412 18 1 -0.000002942 0.000001052 -0.000006621 19 1 0.000009939 -0.000000539 -0.000009644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490225 RMS 0.000126023 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022932211 at pt 286 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.03658 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315466 -0.388947 -1.990891 2 6 0 0.215962 0.787372 -1.605838 3 6 0 1.318314 0.868867 -0.631817 4 6 0 1.845574 -0.414842 -0.096139 5 6 0 1.199007 -1.654673 -0.561347 6 6 0 0.186544 -1.646260 -1.449352 7 1 0 -1.132690 -0.444268 -2.709963 8 1 0 -0.149084 1.733599 -2.006366 9 1 0 1.581375 -2.586382 -0.142390 10 1 0 -0.289566 -2.564087 -1.790891 11 8 0 -1.224079 -0.755826 1.887868 12 16 0 -1.742677 0.364336 1.213473 13 8 0 -2.805518 0.649390 0.335671 14 6 0 2.865993 -0.473742 0.775770 15 1 0 3.252234 -1.400538 1.174546 16 1 0 3.383823 0.395574 1.153563 17 6 0 1.801194 2.065731 -0.258162 18 1 0 2.606395 2.192220 0.450379 19 1 0 1.428532 3.003089 -0.642804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.469496 1.473274 0.000000 4 C 2.874169 2.525894 1.487569 0.000000 5 C 2.437065 2.832123 2.527341 1.473651 0.000000 6 C 1.458120 2.438835 2.876652 2.469809 1.346740 7 H 1.089945 2.134219 3.471373 3.962700 3.393883 8 H 2.129113 1.090426 2.188699 3.499061 3.922476 9 H 3.441465 3.922786 3.499640 2.188041 1.090785 10 H 2.184469 3.394418 3.964076 3.471348 2.134165 11 O 4.000618 4.081808 3.930929 3.670875 3.560608 12 S 3.587801 3.458864 3.609614 3.898428 3.984958 13 O 3.562498 3.594140 4.241485 4.790794 4.706333 14 C 4.217023 3.779567 2.485802 1.343484 2.441582 15 H 4.875632 4.662235 3.486143 2.136570 2.700676 16 H 4.918110 4.219377 2.770906 2.141201 3.452224 17 C 3.675329 2.442006 1.343605 2.486255 3.780999 18 H 4.599944 3.451926 2.140459 2.770253 4.219350 19 H 4.045340 2.703177 2.137095 3.486405 4.664126 6 7 8 9 10 6 C 0.000000 7 H 2.185017 0.000000 8 H 3.441854 2.491110 0.000000 9 H 2.130149 4.306650 5.013096 0.000000 10 H 1.088915 2.459509 4.305377 2.493687 0.000000 11 O 3.730920 4.609280 4.745303 3.917072 4.204330 12 S 3.854222 4.052070 3.844708 4.646980 4.439977 13 O 4.172379 3.642846 3.703685 5.472074 4.602034 14 C 3.674972 5.304777 4.658683 2.637519 4.573274 15 H 4.042732 5.935606 5.613376 2.435634 4.763613 16 H 4.600745 6.002587 4.925130 3.717576 5.560862 17 C 4.219586 4.573739 2.640097 4.658742 5.306199 18 H 4.919205 5.560537 3.720026 4.923116 6.002693 19 H 4.879498 4.766264 2.441266 5.613908 5.938301 11 12 13 14 15 11 O 0.000000 12 S 1.406597 0.000000 13 O 2.623909 1.407631 0.000000 14 C 4.247943 4.704656 5.798375 0.000000 15 H 4.578413 5.297682 6.449983 1.080350 0.000000 16 H 4.806006 5.126945 6.248305 1.080086 1.801048 17 C 4.660355 4.197556 4.855972 2.941383 4.021590 18 H 5.042805 4.778901 5.628702 2.698262 3.721483 19 H 5.250723 4.523864 4.942115 4.020821 5.101038 16 17 18 19 16 H 0.000000 17 C 2.699465 0.000000 18 H 2.080096 1.079990 0.000000 19 H 3.721456 1.079568 1.799977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2751789 0.6915871 0.6757980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4469635449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000446 0.000085 -0.000501 Rot= 1.000000 0.000055 0.000023 0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132554151569E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.79D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.38D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.92D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141932 -0.000005547 -0.000147393 2 6 0.000159053 0.000005114 -0.000172043 3 6 0.000090872 0.000013745 -0.000111318 4 6 0.000053136 0.000017372 -0.000059975 5 6 0.000014225 0.000020714 -0.000015716 6 6 0.000060499 0.000023974 -0.000058825 7 1 0.000018574 -0.000002228 -0.000013564 8 1 0.000021713 -0.000006203 -0.000017385 9 1 -0.000006526 0.000009780 0.000001170 10 1 0.000002960 0.000004170 -0.000002634 11 8 -0.000358389 -0.000072506 0.000267522 12 16 -0.000438493 -0.000066690 0.000435949 13 8 0.000095848 0.000017916 0.000069706 14 6 0.000058492 0.000021700 -0.000060659 15 1 0.000002107 0.000004182 -0.000002817 16 1 0.000006411 -0.000000729 -0.000009352 17 6 0.000071085 0.000014766 -0.000086850 18 1 -0.000003198 0.000001122 -0.000006766 19 1 0.000009699 -0.000000652 -0.000009050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438493 RMS 0.000115596 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 = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.024632326 at pt 286 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.33976 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306263 -0.388538 -2.001056 2 6 0 0.226529 0.787742 -1.617870 3 6 0 1.324643 0.869807 -0.639135 4 6 0 1.849219 -0.413552 -0.099989 5 6 0 1.200066 -1.653231 -0.561935 6 6 0 0.190352 -1.645220 -1.453057 7 1 0 -1.120680 -0.444333 -2.723221 8 1 0 -0.134709 1.733544 -2.022789 9 1 0 1.578488 -2.584438 -0.138328 10 1 0 -0.287435 -2.562956 -1.792524 11 8 0 -1.241888 -0.760375 1.902098 12 16 0 -1.752061 0.362241 1.225465 13 8 0 -2.804126 0.651514 0.336283 14 6 0 2.869928 -0.472266 0.771593 15 1 0 3.254359 -1.398784 1.172741 16 1 0 3.390037 0.396943 1.146482 17 6 0 1.805998 2.066861 -0.264132 18 1 0 2.607790 2.193788 0.448173 19 1 0 1.435278 3.003971 -0.651270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.469437 1.473266 0.000000 4 C 2.874158 2.525904 1.487571 0.000000 5 C 2.437118 2.832158 2.527291 1.473634 0.000000 6 C 1.458142 2.438806 2.876534 2.469745 1.346732 7 H 1.089912 2.134193 3.471308 3.962650 3.393884 8 H 2.129116 1.090410 2.188664 3.499021 3.922494 9 H 3.441515 3.922810 3.499580 2.188039 1.090777 10 H 2.184476 3.394383 3.963958 3.471297 2.134153 11 O 4.030914 4.116199 3.962631 3.699133 3.582150 12 S 3.614477 3.490047 3.633245 3.915087 3.996497 13 O 3.575498 3.608621 4.248038 4.793571 4.706613 14 C 4.216964 3.779512 2.485803 1.343484 2.441601 15 H 4.875614 4.662205 3.486144 2.136572 2.700734 16 H 4.917988 4.219259 2.770898 2.141194 3.452227 17 C 3.675260 2.442023 1.343603 2.486214 3.780863 18 H 4.599873 3.451942 2.140474 2.770222 4.219189 19 H 4.045245 2.703158 2.137064 3.486362 4.663993 6 7 8 9 10 6 C 0.000000 7 H 2.185005 0.000000 8 H 3.441846 2.491162 0.000000 9 H 2.130157 4.306650 5.013104 0.000000 10 H 1.088925 2.459483 4.305375 2.493691 0.000000 11 O 3.753842 4.637688 4.780190 3.930022 4.220250 12 S 3.870058 4.079378 3.879106 4.651388 4.450861 13 O 4.176556 3.659978 3.723144 5.468451 4.604169 14 C 3.674918 5.304663 4.658542 2.637621 4.573251 15 H 4.042733 5.935525 5.613258 2.435820 4.763654 16 H 4.600654 6.002408 4.924897 3.717671 5.560805 17 C 4.219408 4.573692 2.640136 4.658559 5.306001 18 H 4.919010 5.560477 3.720051 4.922894 6.002471 19 H 4.879311 4.766204 2.441292 5.613728 5.938087 11 12 13 14 15 11 O 0.000000 12 S 1.406547 0.000000 13 O 2.624080 1.407539 0.000000 14 C 4.274117 4.718600 5.800626 0.000000 15 H 4.599540 5.307376 6.450475 1.080344 0.000000 16 H 4.833743 5.142822 6.252110 1.080083 1.801037 17 C 4.687795 4.217157 4.859728 2.941401 4.021573 18 H 5.065668 4.792395 5.628496 2.698362 3.721508 19 H 5.277992 4.545328 4.947915 4.020819 5.101012 16 17 18 19 16 H 0.000000 17 C 2.699562 0.000000 18 H 2.080431 1.079981 0.000000 19 H 3.721503 1.079576 1.799988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2710727 0.6870390 0.6710589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0848487064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000443 0.000098 -0.000499 Rot= 1.000000 0.000059 0.000022 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133132759372E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.35D-08 Max=4.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130611 -0.000004643 -0.000132947 2 6 0.000148285 0.000005746 -0.000159543 3 6 0.000084232 0.000014214 -0.000103946 4 6 0.000047475 0.000017628 -0.000054527 5 6 0.000007339 0.000022427 -0.000008819 6 6 0.000049879 0.000026790 -0.000048740 7 1 0.000017583 -0.000002289 -0.000011871 8 1 0.000021042 -0.000007051 -0.000015692 9 1 -0.000007275 0.000010932 0.000001160 10 1 0.000002053 0.000004928 -0.000001701 11 8 -0.000344452 -0.000066188 0.000246289 12 16 -0.000387499 -0.000079149 0.000386951 13 8 0.000094025 0.000015680 0.000070597 14 6 0.000055178 0.000021788 -0.000057397 15 1 0.000001853 0.000004427 -0.000002698 16 1 0.000005872 -0.000001339 -0.000009358 17 6 0.000067678 0.000015692 -0.000082419 18 1 -0.000003317 0.000001191 -0.000006895 19 1 0.000009438 -0.000000786 -0.000008444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387499 RMS 0.000105648 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026557402 at pt 286 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.64294 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297174 -0.387990 -2.011054 2 6 0 0.237196 0.788223 -1.629956 3 6 0 1.331043 0.870888 -0.646514 4 6 0 1.852791 -0.412106 -0.103761 5 6 0 1.200721 -1.651575 -0.562102 6 6 0 0.193747 -1.643977 -1.456313 7 1 0 -1.108740 -0.444281 -2.736335 8 1 0 -0.120006 1.733559 -2.039483 9 1 0 1.574977 -2.582232 -0.133630 10 1 0 -0.285942 -2.561582 -1.793476 11 8 0 -1.260306 -0.765253 1.916556 12 16 0 -1.761014 0.359794 1.236976 13 8 0 -2.802531 0.653682 0.337090 14 6 0 2.873950 -0.470673 0.767301 15 1 0 3.256470 -1.396902 1.170921 16 1 0 3.396590 0.398382 1.139004 17 6 0 1.810960 2.068132 -0.270291 18 1 0 2.609310 2.195512 0.445774 19 1 0 1.442280 3.004981 -0.660027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469379 1.473260 0.000000 4 C 2.874143 2.525908 1.487574 0.000000 5 C 2.437170 2.832192 2.527237 1.473619 0.000000 6 C 1.458164 2.438778 2.876414 2.469681 1.346725 7 H 1.089881 2.134171 3.471248 3.962593 3.393886 8 H 2.129124 1.090397 2.188631 3.498975 3.922513 9 H 3.441564 3.922833 3.499513 2.188040 1.090769 10 H 2.184484 3.394350 3.963838 3.471248 2.134142 11 O 4.061536 4.151331 3.995169 3.727970 3.603604 12 S 3.640290 3.520752 3.656442 3.931029 4.006764 13 O 3.588269 3.623163 4.254537 4.796069 4.706249 14 C 4.216885 3.779436 2.485804 1.343482 2.441626 15 H 4.875577 4.662156 3.486145 2.136575 2.700802 16 H 4.917839 4.219110 2.770888 2.141185 3.452235 17 C 3.675190 2.442046 1.343599 2.486175 3.780710 18 H 4.599797 3.451962 2.140488 2.770195 4.219006 19 H 4.045149 2.703147 2.137033 3.486321 4.663845 6 7 8 9 10 6 C 0.000000 7 H 2.184994 0.000000 8 H 3.441842 2.491222 0.000000 9 H 2.130166 4.306651 5.013112 0.000000 10 H 1.088936 2.459460 4.305380 2.493699 0.000000 11 O 3.776595 4.666411 4.816076 3.942525 4.235625 12 S 3.884584 4.105996 3.913479 4.654343 4.460259 13 O 4.180097 3.677009 3.743016 5.464000 4.605481 14 C 3.674859 5.304525 4.658374 2.637743 4.573226 15 H 4.042731 5.935419 5.613116 2.436038 4.763698 16 H 4.600554 6.002194 4.924624 3.717786 5.560744 17 C 4.219215 4.573646 2.640191 4.658352 5.305784 18 H 4.918795 5.560415 3.720090 4.922640 6.002222 19 H 4.879110 4.766148 2.441342 5.613524 5.937852 11 12 13 14 15 11 O 0.000000 12 S 1.406509 0.000000 13 O 2.624224 1.407453 0.000000 14 C 4.301120 4.732141 5.802732 0.000000 15 H 4.621279 5.316530 6.450710 1.080338 0.000000 16 H 4.862645 5.158679 6.255985 1.080080 1.801027 17 C 4.716253 4.236658 4.863525 2.941441 4.021573 18 H 5.089524 4.805787 5.628239 2.698509 3.721570 19 H 5.306356 4.566916 4.953914 4.020835 5.101002 16 17 18 19 16 H 0.000000 17 C 2.699704 0.000000 18 H 2.080877 1.079972 0.000000 19 H 3.721585 1.079585 1.799999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2671823 0.6825735 0.6664006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7292321005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000440 0.000111 -0.000495 Rot= 1.000000 0.000063 0.000020 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133665404995E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.45D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.37D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119458 -0.000003871 -0.000118552 2 6 0.000137284 0.000006036 -0.000146988 3 6 0.000077895 0.000014378 -0.000096642 4 6 0.000042405 0.000017624 -0.000049429 5 6 0.000001837 0.000023926 -0.000002845 6 6 0.000040180 0.000029251 -0.000039586 7 1 0.000016507 -0.000002351 -0.000010214 8 1 0.000020263 -0.000007903 -0.000013959 9 1 -0.000007815 0.000012010 0.000001050 10 1 0.000001287 0.000005691 -0.000000862 11 8 -0.000331472 -0.000057915 0.000224418 12 16 -0.000337998 -0.000091718 0.000342080 13 8 0.000090828 0.000013689 0.000070589 14 6 0.000052041 0.000021740 -0.000054151 15 1 0.000001635 0.000004659 -0.000002591 16 1 0.000005276 -0.000002000 -0.000009338 17 6 0.000064523 0.000016425 -0.000078149 18 1 -0.000003308 0.000001265 -0.000006977 19 1 0.000009175 -0.000000937 -0.000007854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342080 RMS 0.000096300 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028864536 at pt 286 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.94612 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288240 -0.387303 -2.020821 2 6 0 0.247929 0.788816 -1.642045 3 6 0 1.337517 0.872109 -0.653945 4 6 0 1.856301 -0.410502 -0.107453 5 6 0 1.200989 -1.649698 -0.561848 6 6 0 0.196720 -1.642524 -1.459090 7 1 0 -1.096942 -0.444113 -2.749210 8 1 0 -0.105030 1.733639 -2.056373 9 1 0 1.570885 -2.579751 -0.128326 10 1 0 -0.285098 -2.559957 -1.793718 11 8 0 -1.279374 -0.770460 1.931222 12 16 0 -1.769496 0.356983 1.247960 13 8 0 -2.800757 0.655900 0.338096 14 6 0 2.878073 -0.468962 0.762892 15 1 0 3.258588 -1.394888 1.169080 16 1 0 3.403491 0.399889 1.131135 17 6 0 1.816107 2.069544 -0.276660 18 1 0 2.611013 2.197394 0.443131 19 1 0 1.449560 3.006119 -0.669087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469323 1.473255 0.000000 4 C 2.874121 2.525904 1.487576 0.000000 5 C 2.437221 2.832225 2.527179 1.473606 0.000000 6 C 1.458186 2.438751 2.876293 2.469617 1.346718 7 H 1.089851 2.134152 3.471191 3.962531 3.393887 8 H 2.129138 1.090385 2.188602 3.498921 3.922533 9 H 3.441614 3.922855 3.499439 2.188044 1.090762 10 H 2.184493 3.394319 3.963716 3.471201 2.134134 11 O 4.092407 4.187150 4.028553 3.757422 3.625005 12 S 3.665108 3.550861 3.679148 3.946210 4.015714 13 O 3.600765 3.637735 4.261010 4.798324 4.705280 14 C 4.216784 3.779336 2.485802 1.343479 2.441656 15 H 4.875519 4.662086 3.486145 2.136577 2.700880 16 H 4.917660 4.218929 2.770875 2.141175 3.452248 17 C 3.675116 2.442074 1.343593 2.486137 3.780538 18 H 4.599716 3.451987 2.140502 2.770173 4.218799 19 H 4.045052 2.703146 2.137002 3.486283 4.663681 6 7 8 9 10 6 C 0.000000 7 H 2.184985 0.000000 8 H 3.441843 2.491289 0.000000 9 H 2.130177 4.306655 5.013122 0.000000 10 H 1.088948 2.459441 4.305390 2.493711 0.000000 11 O 3.799152 4.695340 4.852886 3.954649 4.250419 12 S 3.897711 4.131761 3.947689 4.655826 4.468085 13 O 4.183001 3.693842 3.763237 5.458776 4.605964 14 C 3.674793 5.304359 4.658177 2.637885 4.573201 15 H 4.042726 5.935285 5.612945 2.436289 4.763745 16 H 4.600445 6.001942 4.924308 3.717921 5.560678 17 C 4.219006 4.573602 2.640261 4.658120 5.305545 18 H 4.918559 5.560353 3.720145 4.922351 6.001945 19 H 4.878893 4.766097 2.441417 5.613295 5.937595 11 12 13 14 15 11 O 0.000000 12 S 1.406482 0.000000 13 O 2.624339 1.407375 0.000000 14 C 4.329002 4.745247 5.804729 0.000000 15 H 4.643691 5.325119 6.450731 1.080333 0.000000 16 H 4.892758 5.174483 6.259964 1.080078 1.801017 17 C 4.745773 4.256041 4.867418 2.941505 4.021592 18 H 5.114458 4.819100 5.628010 2.698708 3.721672 19 H 5.335844 4.588607 4.960156 4.020870 5.101009 16 17 18 19 16 H 0.000000 17 C 2.699893 0.000000 18 H 2.081440 1.079963 0.000000 19 H 3.721703 1.079596 1.800010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2635292 0.6781904 0.6618276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3805057801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000437 0.000125 -0.000491 Rot= 1.000000 0.000067 0.000018 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134154450122E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108636 -0.000003178 -0.000104429 2 6 0.000126244 0.000005988 -0.000134627 3 6 0.000071902 0.000014264 -0.000089502 4 6 0.000037876 0.000017355 -0.000044660 5 6 -0.000002418 0.000025241 0.000002331 6 6 0.000031363 0.000031363 -0.000031339 7 1 0.000015365 -0.000002409 -0.000008629 8 1 0.000019399 -0.000008750 -0.000012233 9 1 -0.000008156 0.000013001 0.000000858 10 1 0.000000659 0.000006461 -0.000000115 11 8 -0.000319178 -0.000047740 0.000201751 12 16 -0.000290808 -0.000104459 0.000301928 13 8 0.000086611 0.000011912 0.000069770 14 6 0.000049065 0.000021568 -0.000050951 15 1 0.000001456 0.000004878 -0.000002491 16 1 0.000004616 -0.000002704 -0.000009294 17 6 0.000061638 0.000016979 -0.000074079 18 1 -0.000003176 0.000001339 -0.000007015 19 1 0.000008905 -0.000001108 -0.000007274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319178 RMS 0.000087672 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031807332 at pt 286 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 14.24929 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279507 -0.386476 -2.030292 2 6 0 0.258695 0.789516 -1.654084 3 6 0 1.344071 0.873472 -0.661419 4 6 0 1.859762 -0.408736 -0.111064 5 6 0 1.200890 -1.647592 -0.561177 6 6 0 0.199257 -1.640856 -1.461356 7 1 0 -1.085362 -0.443831 -2.761744 8 1 0 -0.089836 1.733778 -2.073386 9 1 0 1.566262 -2.576984 -0.122448 10 1 0 -0.284912 -2.558070 -1.793220 11 8 0 -1.299114 -0.775992 1.946051 12 16 0 -1.777480 0.353797 1.258382 13 8 0 -2.798829 0.658173 0.339302 14 6 0 2.882308 -0.467132 0.758371 15 1 0 3.260731 -1.392740 1.167215 16 1 0 3.410741 0.401461 1.122886 17 6 0 1.821472 2.071098 -0.283259 18 1 0 2.612962 2.199436 0.440187 19 1 0 1.457143 3.007383 -0.678466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469268 1.473252 0.000000 4 C 2.874092 2.525893 1.487578 0.000000 5 C 2.437271 2.832256 2.527116 1.473594 0.000000 6 C 1.458209 2.438726 2.876168 2.469552 1.346713 7 H 1.089823 2.134138 3.471137 3.962461 3.393889 8 H 2.129157 1.090376 2.188576 3.498859 3.922552 9 H 3.441665 3.922876 3.499358 2.188052 1.090756 10 H 2.184503 3.394289 3.963589 3.471154 2.134129 11 O 4.123425 4.223572 4.062765 3.787493 3.646355 12 S 3.688808 3.580268 3.701321 3.960603 4.023313 13 O 3.612929 3.652300 4.267483 4.800375 4.703740 14 C 4.216660 3.779212 2.485799 1.343475 2.441692 15 H 4.875439 4.661994 3.486145 2.136580 2.700969 16 H 4.917449 4.218713 2.770860 2.141165 3.452265 17 C 3.675039 2.442107 1.343587 2.486101 3.780347 18 H 4.599629 3.452017 2.140514 2.770154 4.218567 19 H 4.044955 2.703154 2.136972 3.486247 4.663498 6 7 8 9 10 6 C 0.000000 7 H 2.184976 0.000000 8 H 3.441847 2.491363 0.000000 9 H 2.130191 4.306661 5.013132 0.000000 10 H 1.088961 2.459424 4.305405 2.493728 0.000000 11 O 3.821457 4.724337 4.890519 3.966439 4.264570 12 S 3.909361 4.156519 3.981604 4.655832 4.474260 13 O 4.185263 3.710373 3.783733 5.452841 4.605611 14 C 3.674722 5.304164 4.657949 2.638048 4.573174 15 H 4.042718 5.935122 5.612746 2.436573 4.763796 16 H 4.600326 6.001651 4.923948 3.718077 5.560607 17 C 4.218779 4.573559 2.640348 4.657860 5.305284 18 H 4.918301 5.560290 3.720216 4.922025 6.001637 19 H 4.878659 4.766052 2.441519 5.613039 5.937314 11 12 13 14 15 11 O 0.000000 12 S 1.406466 0.000000 13 O 2.624427 1.407305 0.000000 14 C 4.357783 4.757895 5.806655 0.000000 15 H 4.666813 5.333130 6.450577 1.080328 0.000000 16 H 4.924097 5.190209 6.264077 1.080077 1.801007 17 C 4.776380 4.275306 4.871460 2.941594 4.021631 18 H 5.140539 4.832371 5.627890 2.698958 3.721815 19 H 5.366467 4.610389 4.966683 4.020926 5.101034 16 17 18 19 16 H 0.000000 17 C 2.700131 0.000000 18 H 2.082125 1.079954 0.000000 19 H 3.721860 1.079608 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2601354 0.6738903 0.6573439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0391660676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000435 0.000138 -0.000485 Rot= 1.000000 0.000071 0.000015 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134602485959E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=8.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.45D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098280 -0.000002508 -0.000090782 2 6 0.000115297 0.000005603 -0.000122664 3 6 0.000066311 0.000013895 -0.000082587 4 6 0.000033857 0.000016853 -0.000040230 5 6 -0.000005562 0.000026378 0.000006808 6 6 0.000023427 0.000033125 -0.000023994 7 1 0.000014174 -0.000002454 -0.000007146 8 1 0.000018467 -0.000009576 -0.000010547 9 1 -0.000008322 0.000013892 0.000000623 10 1 0.000000164 0.000007234 0.000000552 11 8 -0.000307247 -0.000035892 0.000178293 12 16 -0.000246749 -0.000117240 0.000266798 13 8 0.000081737 0.000010296 0.000068267 14 6 0.000046224 0.000021284 -0.000047802 15 1 0.000001305 0.000005084 -0.000002397 16 1 0.000003907 -0.000003444 -0.000009235 17 6 0.000059017 0.000017348 -0.000070242 18 1 -0.000002925 0.000001416 -0.000006994 19 1 0.000008639 -0.000001297 -0.000006721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307247 RMS 0.000079858 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035690862 at pt 382 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 14.55246 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001413 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520262 -0.373948 -1.747719 2 6 0 -0.163790 0.826083 -1.130554 3 6 0 1.103690 0.917722 -0.375787 4 6 0 1.610335 -0.372858 0.164119 5 6 0 0.712762 -1.542519 -0.054910 6 6 0 -0.073148 -1.590816 -1.209844 7 1 0 -1.245255 -0.376696 -2.564366 8 1 0 -0.577078 1.765880 -1.501895 9 1 0 0.921120 -2.447200 0.520156 10 1 0 -0.450023 -2.535080 -1.589190 11 8 0 -0.587227 -0.847621 1.133509 12 16 0 -1.340824 0.375805 0.766556 13 8 0 -2.705456 0.488239 0.349653 14 6 0 2.780610 -0.514421 0.800156 15 1 0 3.134094 -1.455807 1.196481 16 1 0 3.470775 0.301199 0.967461 17 6 0 1.731708 2.088924 -0.194945 18 1 0 2.655627 2.194598 0.352618 19 1 0 1.370386 3.024436 -0.593745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395722 0.000000 3 C 2.487534 1.478031 0.000000 4 C 2.862616 2.502230 1.487879 0.000000 5 C 2.398230 2.745109 2.511686 1.490543 0.000000 6 C 1.403563 2.419898 2.893676 2.491047 1.397805 7 H 1.092032 2.161495 3.461638 3.949562 3.389741 8 H 2.154650 1.091751 2.193735 3.483472 3.834443 9 H 3.393997 3.823121 3.486939 2.214650 1.092045 10 H 2.168077 3.404364 3.975954 3.463289 2.165932 11 O 2.920672 2.847203 2.872909 2.448345 1.893460 12 S 2.749005 2.277539 2.752139 3.103669 2.927795 13 O 3.149192 2.960611 3.901322 4.404766 3.996481 14 C 4.172189 3.767503 2.499187 1.339450 2.462543 15 H 4.815917 4.636610 3.496886 2.135508 2.726967 16 H 4.874054 4.229330 2.790611 2.135638 3.471480 17 C 3.680790 2.462325 1.341203 2.490789 3.774287 18 H 4.592941 3.467238 2.137638 2.778488 4.231648 19 H 4.056503 2.733974 2.134684 3.489059 4.645415 6 7 8 9 10 6 C 0.000000 7 H 2.163944 0.000000 8 H 3.406853 2.483130 0.000000 9 H 2.171374 4.300517 4.907477 0.000000 10 H 1.085160 2.498396 4.303721 2.517359 0.000000 11 O 2.511557 3.785373 3.711583 2.282534 3.206155 12 S 3.062802 3.416202 2.767940 3.625804 3.849196 13 O 3.699129 3.372212 3.096868 4.668825 4.241055 14 C 3.652761 5.248482 4.666185 2.696616 4.497669 15 H 4.011861 5.872576 5.606541 2.517445 4.665907 16 H 4.569439 5.930791 4.962673 3.775516 5.472988 17 C 4.222324 4.533845 2.672633 4.663137 5.299555 18 H 4.921063 5.507924 3.751453 4.958111 5.982101 19 H 4.874825 4.721506 2.490244 5.601911 5.934055 11 12 13 14 15 11 O 0.000000 12 S 1.483015 0.000000 13 O 2.624090 1.431318 0.000000 14 C 3.400658 4.216616 5.595106 0.000000 15 H 3.771218 4.854331 6.212631 1.080848 0.000000 16 H 4.220751 4.816369 6.209872 1.081459 1.803573 17 C 3.970585 3.646878 4.748390 2.977890 4.058063 18 H 4.514531 4.410326 5.626089 2.748580 3.777101 19 H 4.669955 4.026950 4.892319 4.056501 5.136940 16 17 18 19 16 H 0.000000 17 C 2.751637 0.000000 18 H 2.151153 1.079175 0.000000 19 H 3.776906 1.079248 1.798910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5643714 0.9463997 0.8611839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1029158687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= -0.016494 0.000952 0.015717 Rot= 0.999999 -0.001282 -0.000362 0.000047 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603824441140E-02 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.91D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.67D-04 Max=5.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.88D-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 -0.000105655 -0.001378827 -0.000046109 2 6 -0.001940995 0.000178148 0.003556276 3 6 -0.000035334 0.000196886 0.000082129 4 6 0.000089717 0.000151311 0.000196390 5 6 -0.003674671 0.002001524 0.004404392 6 6 -0.000972085 0.000675283 -0.000825909 7 1 0.000247006 0.000064421 -0.000121546 8 1 -0.000050525 -0.000044694 0.000062901 9 1 -0.000136723 0.000006269 0.000112004 10 1 0.000264303 0.000026517 -0.000086476 11 8 0.004117054 -0.003000962 -0.003351906 12 16 0.001875547 0.001759683 -0.003202609 13 8 0.000202884 -0.000482603 -0.000257830 14 6 0.000003202 -0.000155143 -0.000212715 15 1 -0.000030368 -0.000004744 0.000020205 16 1 0.000048598 -0.000056212 -0.000106626 17 6 0.000077667 0.000060056 -0.000171042 18 1 0.000031457 -0.000003734 -0.000056685 19 1 -0.000011080 0.000006821 0.000005154 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404392 RMS 0.001403000 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 = 0.000007361 at pt 39 Maximum DWI gradient std dev = 0.061965976 at pt 20 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520362 -0.379227 -1.747614 2 6 0 -0.173652 0.825695 -1.113704 3 6 0 1.103653 0.918475 -0.375584 4 6 0 1.610494 -0.371683 0.165146 5 6 0 0.694184 -1.532945 -0.034686 6 6 0 -0.077194 -1.587718 -1.212590 7 1 0 -1.234066 -0.373311 -2.573924 8 1 0 -0.580649 1.763435 -1.497192 9 1 0 0.910329 -2.443854 0.529023 10 1 0 -0.435786 -2.537029 -1.595868 11 8 0 -0.572553 -0.857818 1.120813 12 16 0 -1.336968 0.378586 0.760953 13 8 0 -2.705001 0.486519 0.348580 14 6 0 2.780943 -0.515270 0.799233 15 1 0 3.132598 -1.456217 1.198269 16 1 0 3.474146 0.299088 0.961594 17 6 0 1.732206 2.089279 -0.195623 18 1 0 2.657544 2.194733 0.349340 19 1 0 1.369741 3.024901 -0.593025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404951 0.000000 3 C 2.490767 1.478152 0.000000 4 C 2.863434 2.500469 1.487880 0.000000 5 C 2.395894 2.735069 2.508653 1.492678 0.000000 6 C 1.393951 2.417363 2.894129 2.495033 1.409071 7 H 1.091878 2.166642 3.459240 3.948928 3.392732 8 H 2.158089 1.091818 2.192905 3.481840 3.824951 9 H 3.390079 3.816217 3.487255 2.217325 1.092813 10 H 2.164784 3.407214 3.974855 3.460803 2.173086 11 O 2.908547 2.826022 2.864278 2.432143 1.842715 12 S 2.744820 2.251122 2.745875 3.099262 2.900444 13 O 3.148999 2.942965 3.900877 4.403823 3.972353 14 C 4.171757 3.766583 2.499825 1.338893 2.466911 15 H 4.814795 4.635043 3.497542 2.135499 2.733483 16 H 4.874014 4.229728 2.791223 2.134821 3.475214 17 C 3.684597 2.464104 1.340987 2.490242 3.771459 18 H 4.595821 3.468491 2.137505 2.777901 4.230585 19 H 4.061238 2.736727 2.134271 3.488491 4.641345 6 7 8 9 10 6 C 0.000000 7 H 2.160177 0.000000 8 H 3.400690 2.480321 0.000000 9 H 2.177472 4.302773 4.902025 0.000000 10 H 1.084750 2.505098 4.304035 2.517115 0.000000 11 O 2.494575 3.784630 3.704725 2.250481 3.196687 12 S 3.057492 3.420138 2.754822 3.615288 3.855846 13 O 3.693925 3.382896 3.090350 4.657280 4.251124 14 C 3.656026 5.245821 4.665444 2.700305 4.491254 15 H 4.016503 5.871105 5.605343 2.522260 4.659262 16 H 4.571556 5.926151 4.962993 3.779419 5.465505 17 C 4.222376 4.529838 2.673865 4.663678 5.297509 18 H 4.921926 5.503177 3.752545 4.959994 5.978470 19 H 4.873780 4.717162 2.492556 5.601548 5.933017 11 12 13 14 15 11 O 0.000000 12 S 1.497507 0.000000 13 O 2.636460 1.432904 0.000000 14 C 3.386250 4.213982 5.594842 0.000000 15 H 3.753961 4.851265 6.210777 1.080866 0.000000 16 H 4.211835 4.815952 6.212308 1.081698 1.803820 17 C 3.966145 3.641612 4.749085 2.978803 4.058888 18 H 4.510739 4.407260 5.628045 2.749864 3.778332 19 H 4.667468 4.020263 4.892191 4.057424 5.137783 16 17 18 19 16 H 0.000000 17 C 2.752869 0.000000 18 H 2.152943 1.079053 0.000000 19 H 3.778282 1.079211 1.798796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5696829 0.9499603 0.8627668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3861281229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000151 0.000003 -0.000109 Rot= 1.000000 -0.000001 0.000040 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467589087521E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.42D-07 Max=9.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.86D-09 Max=8.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180726 -0.002524142 -0.000181274 2 6 -0.004554720 -0.000004491 0.007863762 3 6 0.000009905 0.000362480 0.000105902 4 6 0.000114618 0.000499544 0.000527880 5 6 -0.008501891 0.004515789 0.009550588 6 6 -0.001964259 0.001240523 -0.001441318 7 1 0.000494245 0.000139852 -0.000313325 8 1 -0.000140835 -0.000108170 0.000187274 9 1 -0.000371489 0.000125559 0.000306732 10 1 0.000605201 -0.000017451 -0.000233472 11 8 0.009229572 -0.006720102 -0.007686499 12 16 0.004498101 0.003895307 -0.006923265 13 8 0.000325817 -0.001068727 -0.000692825 14 6 0.000114555 -0.000394092 -0.000457726 15 1 -0.000059912 -0.000012862 0.000054146 16 1 0.000116794 -0.000096565 -0.000215159 17 6 0.000207207 0.000140543 -0.000350049 18 1 0.000080308 0.000003534 -0.000124472 19 1 -0.000022489 0.000023470 0.000023099 ------------------------------------------------------------------- Cartesian Forces: Max 0.009550588 RMS 0.003126911 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 = 0.000004696 at pt 69 Maximum DWI gradient std dev = 0.012495604 at pt 67 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.60626 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520598 -0.384544 -1.747879 2 6 0 -0.183444 0.825418 -1.096950 3 6 0 1.103730 0.919178 -0.375461 4 6 0 1.610771 -0.370537 0.166130 5 6 0 0.675806 -1.523246 -0.014441 6 6 0 -0.081276 -1.584866 -1.215539 7 1 0 -1.222595 -0.369725 -2.583642 8 1 0 -0.584106 1.760982 -1.492663 9 1 0 0.901020 -2.440704 0.536790 10 1 0 -0.420711 -2.539139 -1.602650 11 8 0 -0.557752 -0.868740 1.108634 12 16 0 -1.333328 0.381763 0.755479 13 8 0 -2.704644 0.484844 0.347383 14 6 0 2.781284 -0.516102 0.798328 15 1 0 3.131225 -1.456676 1.199756 16 1 0 3.477261 0.297021 0.956375 17 6 0 1.732682 2.089607 -0.196325 18 1 0 2.659401 2.194865 0.346205 19 1 0 1.369163 3.025394 -0.592343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414704 0.000000 3 C 2.494325 1.478564 0.000000 4 C 2.864675 2.498977 1.487876 0.000000 5 C 2.394333 2.725134 2.505771 1.495160 0.000000 6 C 1.384617 2.415361 2.894858 2.499326 1.421129 7 H 1.091567 2.172200 3.456749 3.948317 3.396370 8 H 2.161585 1.091970 2.192159 3.480295 3.815583 9 H 3.386518 3.809556 3.487420 2.219623 1.093758 10 H 2.161793 3.410611 3.973646 3.458083 2.181008 11 O 2.897497 2.806221 2.856520 2.416405 1.792021 12 S 2.741269 2.224985 2.739907 3.095320 2.873753 13 O 3.148970 2.925498 3.900623 4.403105 3.948516 14 C 4.171679 3.765815 2.500400 1.338269 2.471431 15 H 4.813920 4.633556 3.498104 2.135383 2.740034 16 H 4.874464 4.230379 2.791867 2.133988 3.479081 17 C 3.688633 2.465935 1.340737 2.489687 3.768657 18 H 4.599013 3.469848 2.137356 2.777289 4.229546 19 H 4.066218 2.739545 2.133925 3.487979 4.637331 6 7 8 9 10 6 C 0.000000 7 H 2.156591 0.000000 8 H 3.394752 2.477461 0.000000 9 H 2.183579 4.305321 4.896779 0.000000 10 H 1.084300 2.512314 4.304630 2.516717 0.000000 11 O 2.478234 3.784697 3.699037 2.219480 3.187487 12 S 3.052897 3.424430 2.741847 3.606447 3.863329 13 O 3.688968 3.393768 3.083987 4.647098 4.261860 14 C 3.659531 5.243109 4.664719 2.703311 4.484434 15 H 4.021224 5.869523 5.604117 2.526192 4.652037 16 H 4.574046 5.921563 4.963433 3.782619 5.457710 17 C 4.222676 4.525622 2.675068 4.663994 5.295294 18 H 4.923080 5.498273 3.753668 4.961524 5.974606 19 H 4.873053 4.712675 2.494909 5.601100 5.931980 11 12 13 14 15 11 O 0.000000 12 S 1.513272 0.000000 13 O 2.649686 1.434460 0.000000 14 C 3.371914 4.211654 5.594698 0.000000 15 H 3.736646 4.848657 6.209139 1.080872 0.000000 16 H 4.202798 4.815527 6.214668 1.081910 1.804003 17 C 3.962426 3.636355 4.749815 2.979701 4.059691 18 H 4.507443 4.404171 5.630021 2.751111 3.779540 19 H 4.665897 4.013585 4.892175 4.058355 5.138622 16 17 18 19 16 H 0.000000 17 C 2.754204 0.000000 18 H 2.154766 1.078993 0.000000 19 H 3.779765 1.079200 1.798712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5745101 0.9533108 0.8641906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6488695142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000178 0.000001 -0.000122 Rot= 1.000000 -0.000006 0.000043 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222099065269E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.56D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.33D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344556 -0.003649829 -0.000430314 2 6 -0.007310252 -0.000219787 0.012389558 3 6 0.000117358 0.000513185 0.000121760 4 6 0.000263186 0.000792947 0.000704129 5 6 -0.013623622 0.007218204 0.014944365 6 6 -0.002907027 0.001767188 -0.002063976 7 1 0.000790183 0.000239269 -0.000563680 8 1 -0.000223777 -0.000165745 0.000291504 9 1 -0.000535618 0.000200481 0.000429387 10 1 0.000996019 -0.000069563 -0.000393104 11 8 0.014634910 -0.011145936 -0.011725085 12 16 0.007039890 0.006684033 -0.010859320 13 8 0.000363953 -0.001672066 -0.001218729 14 6 0.000243399 -0.000594790 -0.000691874 15 1 -0.000091515 -0.000020922 0.000087228 16 1 0.000185066 -0.000144911 -0.000320849 17 6 0.000316012 0.000225265 -0.000552228 18 1 0.000125828 0.000003866 -0.000193603 19 1 -0.000039438 0.000039110 0.000044832 ------------------------------------------------------------------- Cartesian Forces: Max 0.014944365 RMS 0.004948584 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 = 0.000002576 at pt 17 Maximum DWI gradient std dev = 0.006566639 at pt 12 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 0.90943 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520980 -0.389547 -1.748432 2 6 0 -0.193335 0.825088 -1.080209 3 6 0 1.103903 0.919824 -0.375320 4 6 0 1.611153 -0.369460 0.166997 5 6 0 0.657423 -1.513473 0.005699 6 6 0 -0.085189 -1.582311 -1.218364 7 1 0 -1.210397 -0.365801 -2.593826 8 1 0 -0.587700 1.758518 -1.487978 9 1 0 0.892874 -2.437717 0.543496 10 1 0 -0.404745 -2.541282 -1.609465 11 8 0 -0.542970 -0.880250 1.097002 12 16 0 -1.329761 0.385273 0.749987 13 8 0 -2.704341 0.483143 0.346092 14 6 0 2.781643 -0.516905 0.797401 15 1 0 3.129803 -1.457116 1.201200 16 1 0 3.480351 0.294872 0.951338 17 6 0 1.733107 2.089924 -0.197076 18 1 0 2.661313 2.194918 0.342990 19 1 0 1.368497 3.025955 -0.591541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424504 0.000000 3 C 2.498026 1.479416 0.000000 4 C 2.866228 2.497728 1.487838 0.000000 5 C 2.393495 2.715116 2.503089 1.498127 0.000000 6 C 1.376071 2.413784 2.895745 2.503559 1.433366 7 H 1.091124 2.177996 3.454068 3.947569 3.400505 8 H 2.164827 1.092287 2.191561 3.478820 3.806223 9 H 3.383330 3.802916 3.487383 2.221568 1.094939 10 H 2.159348 3.414271 3.972201 3.454920 2.189370 11 O 2.887519 2.787592 2.849594 2.401262 1.741510 12 S 2.737987 2.198755 2.734005 3.091679 2.847474 13 O 3.148918 2.907991 3.900493 4.402555 3.924768 14 C 4.171906 3.765217 2.500854 1.337608 2.476338 15 H 4.813341 4.632120 3.498504 2.135151 2.746828 16 H 4.875227 4.231346 2.792506 2.133174 3.483285 17 C 3.692612 2.467977 1.340448 2.489174 3.765990 18 H 4.602227 3.471448 2.137138 2.776661 4.228653 19 H 4.071140 2.742614 2.133671 3.487565 4.633436 6 7 8 9 10 6 C 0.000000 7 H 2.153576 0.000000 8 H 3.389152 2.474547 0.000000 9 H 2.189173 4.308060 4.891562 0.000000 10 H 1.083836 2.520071 4.305405 2.515906 0.000000 11 O 2.462391 3.785806 3.694214 2.189457 3.178536 12 S 3.048730 3.429205 2.728543 3.598892 3.871356 13 O 3.684235 3.405245 3.077428 4.637926 4.273113 14 C 3.662938 5.240194 4.664009 2.705815 4.477071 15 H 4.025684 5.867753 5.602840 2.529427 4.644166 16 H 4.576516 5.916739 4.964027 3.785290 5.449353 17 C 4.223095 4.520974 2.676266 4.664115 5.292760 18 H 4.924282 5.492932 3.754860 4.962750 5.970291 19 H 4.872600 4.707850 2.497339 5.600558 5.930825 11 12 13 14 15 11 O 0.000000 12 S 1.530035 0.000000 13 O 2.663500 1.436029 0.000000 14 C 3.357801 4.209491 5.594622 0.000000 15 H 3.719260 4.846205 6.207500 1.080864 0.000000 16 H 4.193953 4.815174 6.217088 1.082069 1.804101 17 C 3.959431 3.630967 4.750549 2.980598 4.060471 18 H 4.504733 4.401038 5.632089 2.752263 3.780656 19 H 4.665118 4.006682 4.892142 4.059310 5.139460 16 17 18 19 16 H 0.000000 17 C 2.755708 0.000000 18 H 2.156637 1.079010 0.000000 19 H 3.781431 1.079212 1.798706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789979 0.9565230 0.8654951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8985926955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000205 0.000000 -0.000135 Rot= 1.000000 -0.000012 0.000045 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128001902038E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.77D-05 Max=6.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=7.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553908 -0.004358173 -0.000768345 2 6 -0.009849054 -0.000473951 0.016390277 3 6 0.000215021 0.000615340 0.000207805 4 6 0.000388456 0.001010423 0.000825380 5 6 -0.018039505 0.009554803 0.019469582 6 6 -0.003575693 0.002050536 -0.002439647 7 1 0.001091660 0.000346746 -0.000805552 8 1 -0.000319640 -0.000215909 0.000415273 9 1 -0.000631226 0.000261698 0.000495799 10 1 0.001385779 -0.000111821 -0.000527870 11 8 0.019159784 -0.015375190 -0.014779261 12 16 0.009326828 0.009641264 -0.014503968 13 8 0.000421682 -0.002295036 -0.001739158 14 6 0.000365737 -0.000780970 -0.000945229 15 1 -0.000126412 -0.000029123 0.000117031 16 1 0.000251670 -0.000197261 -0.000420141 17 6 0.000377543 0.000302084 -0.000790498 18 1 0.000172539 -0.000001349 -0.000273751 19 1 -0.000061262 0.000055890 0.000072272 ------------------------------------------------------------------- Cartesian Forces: Max 0.019469582 RMS 0.006536850 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 = 0.000006740 at pt 27 Maximum DWI gradient std dev = 0.005460477 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.21260 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521484 -0.394026 -1.749201 2 6 0 -0.203515 0.824580 -1.063333 3 6 0 1.104106 0.920423 -0.375065 4 6 0 1.611545 -0.368435 0.167809 5 6 0 0.639015 -1.503695 0.025553 6 6 0 -0.088803 -1.580092 -1.220857 7 1 0 -1.197259 -0.361443 -2.604530 8 1 0 -0.591807 1.756031 -1.482635 9 1 0 0.885620 -2.434740 0.549371 10 1 0 -0.387706 -2.543397 -1.616264 11 8 0 -0.528387 -0.892260 1.085917 12 16 0 -1.326132 0.389125 0.744360 13 8 0 -2.704020 0.481319 0.344707 14 6 0 2.782023 -0.517724 0.796393 15 1 0 3.128235 -1.457565 1.202665 16 1 0 3.483571 0.292514 0.946179 17 6 0 1.733474 2.090239 -0.197932 18 1 0 2.663411 2.194859 0.339413 19 1 0 1.367682 3.026612 -0.590567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434057 0.000000 3 C 2.501713 1.480801 0.000000 4 C 2.867995 2.496686 1.487737 0.000000 5 C 2.393298 2.704883 2.500630 1.501621 0.000000 6 C 1.368617 2.412554 2.896717 2.507527 1.445370 7 H 1.090560 2.183911 3.451083 3.946555 3.404993 8 H 2.167659 1.092788 2.191135 3.477368 3.796757 9 H 3.380516 3.796076 3.487039 2.223100 1.096378 10 H 2.157630 3.418030 3.970407 3.451142 2.197886 11 O 2.878572 2.769902 2.843470 2.386760 1.691464 12 S 2.734708 2.172013 2.727901 3.088083 2.821569 13 O 3.148673 2.890143 3.900346 4.401985 3.901028 14 C 4.172351 3.764811 2.501198 1.336946 2.481696 15 H 4.813011 4.630712 3.498737 2.134825 2.753894 16 H 4.876154 4.232711 2.793172 2.132415 3.487895 17 C 3.696328 2.470372 1.340130 2.488716 3.763528 18 H 4.605235 3.473417 2.136843 2.776030 4.228000 19 H 4.075800 2.746109 2.133529 3.487255 4.629713 6 7 8 9 10 6 C 0.000000 7 H 2.151355 0.000000 8 H 3.383970 2.471622 0.000000 9 H 2.193999 4.310921 4.886144 0.000000 10 H 1.083350 2.528432 4.306344 2.514586 0.000000 11 O 2.446947 3.787949 3.689841 2.160218 3.169831 12 S 3.044811 3.434389 2.714253 3.592225 3.879804 13 O 3.679641 3.417393 3.070099 4.629342 4.284814 14 C 3.666001 5.236925 4.663332 2.707824 4.468943 15 H 4.029616 5.865672 5.601495 2.531992 4.635432 16 H 4.578707 5.911460 4.964850 3.787442 5.440156 17 C 4.223552 4.515711 2.677516 4.663984 5.289769 18 H 4.925381 5.486916 3.756178 4.963649 5.965321 19 H 4.872406 4.702540 2.499952 5.599840 5.929456 11 12 13 14 15 11 O 0.000000 12 S 1.547581 0.000000 13 O 2.677591 1.437636 0.000000 14 C 3.344086 4.207376 5.594530 0.000000 15 H 3.701902 4.843727 6.205687 1.080842 0.000000 16 H 4.185573 4.814904 6.219622 1.082170 1.804113 17 C 3.957219 3.625312 4.751255 2.981545 4.061274 18 H 4.502793 4.397852 5.634319 2.753363 3.781728 19 H 4.665109 3.999375 4.892035 4.060338 5.140338 16 17 18 19 16 H 0.000000 17 C 2.757471 0.000000 18 H 2.158645 1.079105 0.000000 19 H 3.783368 1.079241 1.798775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5832660 0.9596718 0.8667154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1419981321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000231 0.000001 -0.000146 Rot= 1.000000 -0.000018 0.000046 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559159125709E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.20D-09 Max=3.44D-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 -0.000740194 -0.004437537 -0.001064267 2 6 -0.011888521 -0.000818604 0.019342130 3 6 0.000227401 0.000663382 0.000408441 4 6 0.000403607 0.001138072 0.000923492 5 6 -0.020928932 0.011045731 0.022185017 6 6 -0.003790193 0.002056959 -0.002404564 7 1 0.001360999 0.000449069 -0.000998577 8 1 -0.000435534 -0.000251461 0.000567305 9 1 -0.000659307 0.000305519 0.000510773 10 1 0.001719991 -0.000130511 -0.000613932 11 8 0.021772070 -0.018549360 -0.016293751 12 16 0.011264637 0.012291650 -0.017459426 13 8 0.000570456 -0.002934230 -0.002176564 14 6 0.000461758 -0.000958461 -0.001217882 15 1 -0.000163860 -0.000038750 0.000141442 16 1 0.000314420 -0.000251899 -0.000513839 17 6 0.000378452 0.000361300 -0.001069840 18 1 0.000220582 -0.000013118 -0.000369117 19 1 -0.000087830 0.000072249 0.000103159 ------------------------------------------------------------------- Cartesian Forces: Max 0.022185017 RMS 0.007619920 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 = 0.000009400 at pt 28 Maximum DWI gradient std dev = 0.004706025 at pt 25 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51578 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522071 -0.397876 -1.750097 2 6 0 -0.214200 0.823792 -1.046066 3 6 0 1.104248 0.920990 -0.374608 4 6 0 1.611860 -0.367442 0.168626 5 6 0 0.620702 -1.494023 0.044917 6 6 0 -0.092043 -1.578179 -1.222906 7 1 0 -1.182899 -0.356528 -2.615819 8 1 0 -0.596798 1.753499 -1.476136 9 1 0 0.879103 -2.431712 0.554577 10 1 0 -0.369347 -2.545406 -1.623047 11 8 0 -0.514267 -0.904693 1.075471 12 16 0 -1.322292 0.393376 0.738459 13 8 0 -2.703593 0.479255 0.343211 14 6 0 2.782429 -0.518613 0.795240 15 1 0 3.126428 -1.458071 1.204192 16 1 0 3.487075 0.289808 0.940594 17 6 0 1.733776 2.090559 -0.198965 18 1 0 2.665824 2.194655 0.335144 19 1 0 1.366646 3.027381 -0.589379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443231 0.000000 3 C 2.505252 1.482771 0.000000 4 C 2.869858 2.495799 1.487558 0.000000 5 C 2.393647 2.694360 2.498421 1.505617 0.000000 6 C 1.362340 2.411569 2.897683 2.511082 1.456868 7 H 1.089898 2.189899 3.447625 3.945114 3.409749 8 H 2.170035 1.093478 2.190888 3.475888 3.787124 9 H 3.378062 3.788889 3.486357 2.224208 1.098082 10 H 2.156700 3.421765 3.968120 3.446563 2.206288 11 O 2.870672 2.752929 2.838210 2.373061 1.642408 12 S 2.731180 2.144214 2.721285 3.084282 2.796158 13 O 3.148068 2.871562 3.900006 4.401194 3.877337 14 C 4.172893 3.764604 2.501458 1.336312 2.487463 15 H 4.812835 4.629294 3.498821 2.134429 2.761136 16 H 4.877087 4.234548 2.793924 2.131747 3.492905 17 C 3.699616 2.473234 1.339794 2.488324 3.761335 18 H 4.607833 3.475852 2.136467 2.775412 4.227659 19 H 4.080062 2.750171 2.133510 3.487052 4.626215 6 7 8 9 10 6 C 0.000000 7 H 2.150024 0.000000 8 H 3.379198 2.468725 0.000000 9 H 2.197974 4.313891 4.880376 0.000000 10 H 1.082837 2.537450 4.307424 2.512687 0.000000 11 O 2.431952 3.791197 3.685579 2.131806 3.161477 12 S 3.040969 3.439908 2.698279 3.586234 3.888606 13 O 3.675045 3.430292 3.061422 4.621051 4.296912 14 C 3.668540 5.233107 4.662704 2.709338 4.459785 15 H 4.032839 5.863120 5.600067 2.533860 4.625583 16 H 4.580415 5.905462 4.965983 3.789089 5.429796 17 C 4.223945 4.509590 2.678871 4.663606 5.286143 18 H 4.926219 5.479908 3.757666 4.964252 5.959442 19 H 4.872404 4.696539 2.502844 5.598932 5.927740 11 12 13 14 15 11 O 0.000000 12 S 1.565715 0.000000 13 O 2.691592 1.439301 0.000000 14 C 3.331034 4.205196 5.594328 0.000000 15 H 3.684759 4.841061 6.203520 1.080813 0.000000 16 H 4.178009 4.814727 6.222308 1.082220 1.804060 17 C 3.955934 3.619219 4.751894 2.982599 4.062155 18 H 4.501891 4.394581 5.636781 2.754471 3.782830 19 H 4.665915 3.991432 4.891780 4.061488 5.141304 16 17 18 19 16 H 0.000000 17 C 2.759593 0.000000 18 H 2.160894 1.079270 0.000000 19 H 3.785676 1.079279 1.798900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5874208 0.9628291 0.8678818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3842674558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000258 0.000003 -0.000156 Rot= 1.000000 -0.000025 0.000046 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103473098180E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.00D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.67D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834549 -0.003932500 -0.001200586 2 6 -0.013249999 -0.001241268 0.021020630 3 6 0.000094304 0.000663691 0.000721324 4 6 0.000277477 0.001177048 0.001006473 5 6 -0.021709418 0.011366669 0.022584890 6 6 -0.003531023 0.001872203 -0.002002738 7 1 0.001571115 0.000535829 -0.001112837 8 1 -0.000564542 -0.000268605 0.000738075 9 1 -0.000621806 0.000322619 0.000477981 10 1 0.001957460 -0.000118071 -0.000644780 11 8 0.021845742 -0.020116498 -0.015939928 12 16 0.012766372 0.014359628 -0.019482028 13 8 0.000843055 -0.003581235 -0.002492227 14 6 0.000520849 -0.001131695 -0.001500820 15 1 -0.000200125 -0.000050480 0.000157134 16 1 0.000368396 -0.000305310 -0.000599333 17 6 0.000317281 0.000392304 -0.001384769 18 1 0.000267696 -0.000029955 -0.000479541 19 1 -0.000118284 0.000085626 0.000133081 ------------------------------------------------------------------- Cartesian Forces: Max 0.022584890 RMS 0.008048024 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 = 0.000010601 at pt 19 Maximum DWI gradient std dev = 0.004268259 at pt 25 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.81894 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522684 -0.401057 -1.751014 2 6 0 -0.225666 0.822633 -1.028024 3 6 0 1.104209 0.921539 -0.373845 4 6 0 1.612012 -0.366462 0.169502 5 6 0 0.602782 -1.484663 0.063512 6 6 0 -0.094847 -1.576496 -1.224479 7 1 0 -1.166910 -0.350873 -2.627780 8 1 0 -0.603080 1.750893 -1.467932 9 1 0 0.873313 -2.428685 0.559175 10 1 0 -0.349317 -2.547198 -1.629899 11 8 0 -0.501019 -0.917489 1.065903 12 16 0 -1.318075 0.398153 0.732114 13 8 0 -2.702956 0.476791 0.341563 14 6 0 2.782864 -0.519641 0.793851 15 1 0 3.124289 -1.458697 1.205802 16 1 0 3.491029 0.286596 0.934248 17 6 0 1.733996 2.090884 -0.200273 18 1 0 2.668714 2.194266 0.329742 19 1 0 1.365285 3.028275 -0.587929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452016 0.000000 3 C 2.508512 1.485361 0.000000 4 C 2.871673 2.495011 1.487292 0.000000 5 C 2.394447 2.683541 2.496501 1.510018 0.000000 6 C 1.357181 2.410712 2.898533 2.514107 1.467665 7 H 1.089158 2.195968 3.443434 3.943024 3.414724 8 H 2.171977 1.094361 2.190820 3.474337 3.777333 9 H 3.375952 3.781273 3.485375 2.224923 1.100021 10 H 2.156536 3.425391 3.965166 3.440968 2.214297 11 O 2.863947 2.736490 2.834017 2.360522 1.595259 12 S 2.727142 2.114622 2.713768 3.080029 2.771591 13 O 3.146915 2.851727 3.899245 4.399958 3.853896 14 C 4.173374 3.764596 2.501679 1.335728 2.493476 15 H 4.812669 4.627812 3.498790 2.133981 2.768303 16 H 4.877847 4.236941 2.794847 2.131203 3.498215 17 C 3.702320 2.476672 1.339450 2.488004 3.759490 18 H 4.609801 3.478841 2.136012 2.774820 4.227703 19 H 4.083811 2.754934 2.133619 3.486950 4.623029 6 7 8 9 10 6 C 0.000000 7 H 2.149587 0.000000 8 H 3.374773 2.465881 0.000000 9 H 2.201132 4.317001 4.874194 0.000000 10 H 1.082304 2.547169 4.308621 2.510162 0.000000 11 O 2.417668 3.795756 3.681169 2.104584 3.153778 12 S 3.037068 3.445690 2.679800 3.580935 3.897780 13 O 3.670246 3.444048 3.050752 4.612899 4.309383 14 C 3.670398 5.228456 4.662146 2.710333 4.449282 15 H 4.035218 5.859865 5.598536 2.534935 4.614323 16 H 4.581454 5.898373 4.967531 3.790233 5.417886 17 C 4.224138 4.502246 2.680388 4.663050 5.281650 18 H 4.926614 5.471442 3.759368 4.964653 5.952326 19 H 4.872484 4.689525 2.506107 5.597883 5.925492 11 12 13 14 15 11 O 0.000000 12 S 1.584269 0.000000 13 O 2.705034 1.441045 0.000000 14 C 3.319064 4.202839 5.593895 0.000000 15 H 3.668152 4.838065 6.200791 1.080787 0.000000 16 H 4.171762 4.814642 6.225182 1.082232 1.803964 17 C 3.955857 3.612453 4.752413 2.983831 4.063187 18 H 4.502462 4.391174 5.639566 2.755671 3.784068 19 H 4.667688 3.982521 4.891280 4.062826 5.142420 16 17 18 19 16 H 0.000000 17 C 2.762202 0.000000 18 H 2.163524 1.079491 0.000000 19 H 3.788484 1.079318 1.799060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5915453 0.9660649 0.8690181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6282334138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000290 0.000003 -0.000168 Rot= 1.000000 -0.000033 0.000045 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151262797220E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.96D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000789482 -0.003022490 -0.001106736 2 6 -0.013823200 -0.001671565 0.021384798 3 6 -0.000216332 0.000628370 0.001121522 4 6 0.000028639 0.001136199 0.001068334 5 6 -0.020102184 0.010370172 0.020589955 6 6 -0.002872104 0.001610939 -0.001411768 7 1 0.001700700 0.000599131 -0.001129130 8 1 -0.000690410 -0.000265335 0.000903960 9 1 -0.000521749 0.000301541 0.000401688 10 1 0.002068287 -0.000071815 -0.000627788 11 8 0.019186665 -0.019847371 -0.013642017 12 16 0.013724538 0.015743015 -0.020408830 13 8 0.001234155 -0.004223214 -0.002681824 14 6 0.000539784 -0.001298641 -0.001781446 15 1 -0.000229335 -0.000064560 0.000158913 16 1 0.000406682 -0.000352420 -0.000669147 17 6 0.000197033 0.000384197 -0.001725950 18 1 0.000309770 -0.000049271 -0.000601214 19 1 -0.000151458 0.000093120 0.000156679 ------------------------------------------------------------------- Cartesian Forces: Max 0.021384798 RMS 0.007794391 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= -0.0014099555 Current lowest Hessian eigenvalue = 0.0001621595 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 19 Maximum DWI gradient std dev = 0.004575906 at pt 36 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 = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 2.12203 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523238 -0.403526 -1.751807 2 6 0 -0.238257 0.821008 -1.008697 3 6 0 1.103802 0.922093 -0.372615 4 6 0 1.611907 -0.365477 0.170498 5 6 0 0.585829 -1.475985 0.080883 6 6 0 -0.097112 -1.574932 -1.225604 7 1 0 -1.148745 -0.344197 -2.640482 8 1 0 -0.611167 1.748190 -1.457364 9 1 0 0.868419 -2.425844 0.563100 10 1 0 -0.327186 -2.548596 -1.637031 11 8 0 -0.489332 -0.930580 1.057693 12 16 0 -1.313273 0.403696 0.725115 13 8 0 -2.701966 0.473677 0.339680 14 6 0 2.783339 -0.520903 0.792091 15 1 0 3.121719 -1.459544 1.207457 16 1 0 3.495624 0.282659 0.926738 17 6 0 1.734095 2.091205 -0.202018 18 1 0 2.672304 2.193635 0.322536 19 1 0 1.363425 3.029304 -0.586169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460448 0.000000 3 C 2.511313 1.488603 0.000000 4 C 2.873247 2.494264 1.486936 0.000000 5 C 2.395611 2.672542 2.494942 1.514628 0.000000 6 C 1.353020 2.409875 2.899123 2.516471 1.477534 7 H 1.088358 2.202138 3.438121 3.939957 3.419871 8 H 2.173548 1.095459 2.190944 3.472690 3.767534 9 H 3.374207 3.773238 3.484200 2.225314 1.102099 10 H 2.157066 3.428840 3.961333 3.434131 2.221558 11 O 2.858710 2.720490 2.831299 2.349822 1.551643 12 S 2.722298 2.082286 2.704810 3.075045 2.748604 13 O 3.144942 2.829951 3.897731 4.397988 3.831156 14 C 4.173565 3.764784 2.501924 1.335211 2.499410 15 H 4.812289 4.626196 3.498687 2.133495 2.774919 16 H 4.878187 4.240000 2.796070 2.130814 3.503600 17 C 3.704198 2.480787 1.339103 2.487766 3.758111 18 H 4.610817 3.482478 2.135475 2.774276 4.228225 19 H 4.086873 2.760523 2.133858 3.486950 4.620308 6 7 8 9 10 6 C 0.000000 7 H 2.150005 0.000000 8 H 3.370624 2.463096 0.000000 9 H 2.203579 4.320317 4.867649 0.000000 10 H 1.081771 2.557586 4.309907 2.507013 0.000000 11 O 2.404676 3.801995 3.676434 2.079404 3.147348 12 S 3.033038 3.451617 2.657787 3.576636 3.907445 13 O 3.664994 3.458725 3.037300 4.604866 4.322164 14 C 3.671385 5.222554 4.661706 2.710748 4.437064 15 H 4.036579 5.855552 5.596898 2.535013 4.601314 16 H 4.581590 5.889667 4.969654 3.790834 5.403961 17 C 4.223933 4.493113 2.682128 4.662459 5.275974 18 H 4.926306 5.460813 3.761335 4.965023 5.943534 19 H 4.872477 4.680995 2.509830 5.596828 5.922453 11 12 13 14 15 11 O 0.000000 12 S 1.603054 0.000000 13 O 2.717210 1.442888 0.000000 14 C 3.308890 4.200190 5.593070 0.000000 15 H 3.652659 4.834612 6.197232 1.080776 0.000000 16 H 4.167610 4.814643 6.228262 1.082216 1.803852 17 C 3.957485 3.604679 4.752733 2.985343 4.064472 18 H 4.505232 4.387570 5.642812 2.757086 3.785601 19 H 4.670725 3.972152 4.890381 4.064446 5.143778 16 17 18 19 16 H 0.000000 17 C 2.765486 0.000000 18 H 2.166736 1.079761 0.000000 19 H 3.791994 1.079351 1.799236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5956877 0.9694507 0.8701405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8733237910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000331 0.000003 -0.000189 Rot= 1.000000 -0.000044 0.000042 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195281546994E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.16D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.86D-07 Max=4.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.95D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584993 -0.001907137 -0.000763390 2 6 -0.013509280 -0.002000591 0.020426630 3 6 -0.000701037 0.000569576 0.001577095 4 6 -0.000296229 0.001020788 0.001099893 5 6 -0.016260815 0.008139864 0.016547292 6 6 -0.001907469 0.001356301 -0.000845326 7 1 0.001727663 0.000631765 -0.001034286 8 1 -0.000788573 -0.000240116 0.001029287 9 1 -0.000369172 0.000236722 0.000289820 10 1 0.002028406 0.000006686 -0.000578521 11 8 0.014091973 -0.017819927 -0.009673532 12 16 0.013990085 0.016409184 -0.020057890 13 8 0.001703340 -0.004839847 -0.002760961 14 6 0.000522620 -0.001446939 -0.002044117 15 1 -0.000243583 -0.000080930 0.000139214 16 1 0.000420600 -0.000386490 -0.000710615 17 6 0.000021578 0.000327406 -0.002081518 18 1 0.000340378 -0.000068013 -0.000726696 19 1 -0.000185492 0.000091698 0.000167622 ------------------------------------------------------------------- Cartesian Forces: Max 0.020426630 RMS 0.006957431 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 = 0.000009799 at pt 29 Maximum DWI gradient std dev = 0.005449183 at pt 36 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 = 0.30292 NET REACTION COORDINATE UP TO THIS POINT = 2.42496 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523583 -0.405167 -1.752244 2 6 0 -0.252276 0.818844 -0.987626 3 6 0 1.102726 0.922674 -0.370653 4 6 0 1.611408 -0.364488 0.171691 5 6 0 0.570838 -1.468640 0.096264 6 6 0 -0.098586 -1.573356 -1.226377 7 1 0 -1.127899 -0.336137 -2.653766 8 1 0 -0.621629 1.745417 -1.443734 9 1 0 0.864808 -2.423555 0.566130 10 1 0 -0.302666 -2.549283 -1.644817 11 8 0 -0.480365 -0.943806 1.051645 12 16 0 -1.307656 0.410361 0.717288 13 8 0 -2.700412 0.469515 0.337424 14 6 0 2.783867 -0.522535 0.789746 15 1 0 3.118649 -1.460778 1.208965 16 1 0 3.501048 0.277724 0.917610 17 6 0 1.733992 2.091492 -0.204468 18 1 0 2.676896 2.192680 0.312490 19 1 0 1.360780 3.030456 -0.584093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468486 0.000000 3 C 2.513332 1.492470 0.000000 4 C 2.874260 2.493514 1.486499 0.000000 5 C 2.397022 2.661752 2.493853 1.519088 0.000000 6 C 1.349750 2.408993 2.899238 2.517943 1.486093 7 H 1.087522 2.208329 3.431166 3.935456 3.425046 8 H 2.174811 1.096810 2.191303 3.470987 3.758156 9 H 3.372889 3.764995 3.483018 2.225478 1.104107 10 H 2.158143 3.432014 3.956401 3.425889 2.227591 11 O 2.855485 2.705104 2.830699 2.342103 1.514342 12 S 2.716329 2.046318 2.693700 3.069039 2.728563 13 O 3.141714 2.805559 3.894944 4.394863 3.809945 14 C 4.173094 3.765171 2.502276 1.334777 2.504702 15 H 4.811333 4.624373 3.498568 2.132971 2.780199 16 H 4.877716 4.243840 2.797772 2.130627 3.508636 17 C 3.704802 2.485604 1.338749 2.487641 3.757380 18 H 4.610315 3.486801 2.134856 2.773841 4.229362 19 H 4.088876 2.766951 2.134220 3.487072 4.618308 6 7 8 9 10 6 C 0.000000 7 H 2.151194 0.000000 8 H 3.366761 2.460356 0.000000 9 H 2.205458 4.323878 4.861005 0.000000 10 H 1.081284 2.568464 4.311221 2.503416 0.000000 11 O 2.394050 3.810332 3.671348 2.057880 3.143253 12 S 3.028996 3.457394 2.631163 3.574007 3.917785 13 O 3.659003 3.474059 3.020230 4.597059 4.334929 14 C 3.671173 5.214828 4.661484 2.710474 4.422838 15 H 4.036603 5.849673 5.595192 2.533767 4.586318 16 H 4.580452 5.878665 4.972578 3.790806 5.387601 17 C 4.223002 4.481390 2.684119 4.662075 5.268716 18 H 4.924880 5.447023 3.763593 4.965644 5.932542 19 H 4.872101 4.670227 2.514011 5.596002 5.918250 11 12 13 14 15 11 O 0.000000 12 S 1.621720 0.000000 13 O 2.726939 1.444841 0.000000 14 C 3.301708 4.197155 5.591608 0.000000 15 H 3.639356 4.830640 6.192502 1.080798 0.000000 16 H 4.166744 4.814702 6.231493 1.082179 1.803748 17 C 3.961595 3.595477 4.752725 2.987278 4.066163 18 H 4.511341 4.383740 5.646713 2.758914 3.787686 19 H 4.675491 3.959677 4.888854 4.066491 5.145517 16 17 18 19 16 H 0.000000 17 C 2.769711 0.000000 18 H 2.170818 1.080071 0.000000 19 H 3.796497 1.079378 1.799414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5998230 0.9730478 0.8712573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1134552374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000379 0.000000 -0.000223 Rot= 1.000000 -0.000058 0.000034 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232595030270E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.87D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=3.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231846 -0.000773216 -0.000212535 2 6 -0.012193884 -0.002083598 0.018101011 3 6 -0.001295507 0.000496037 0.002041504 4 6 -0.000642493 0.000824540 0.001103747 5 6 -0.011063022 0.005149231 0.011404041 6 6 -0.000737166 0.001149862 -0.000482300 7 1 0.001625961 0.000624974 -0.000824515 8 1 -0.000823669 -0.000191178 0.001064041 9 1 -0.000194739 0.000139690 0.000162286 10 1 0.001823755 0.000107958 -0.000515081 11 8 0.007612255 -0.014503746 -0.004917544 12 16 0.013369955 0.016286943 -0.018175000 13 8 0.002169587 -0.005393556 -0.002750411 14 6 0.000478855 -0.001552292 -0.002267578 15 1 -0.000232776 -0.000098979 0.000088583 16 1 0.000400258 -0.000398608 -0.000707587 17 6 -0.000198294 0.000219646 -0.002428854 18 1 0.000349089 -0.000082081 -0.000841184 19 1 -0.000216319 0.000078374 0.000157375 ------------------------------------------------------------------- Cartesian Forces: Max 0.018175000 RMS 0.005779358 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 = 0.000007795 at pt 33 Maximum DWI gradient std dev = 0.006718468 at pt 36 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 = 0.30254 NET REACTION COORDINATE UP TO THIS POINT = 2.72750 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523456 -0.405741 -1.751965 2 6 0 -0.267502 0.816262 -0.965082 3 6 0 1.100572 0.923293 -0.367579 4 6 0 1.610309 -0.363568 0.173202 5 6 0 0.559049 -1.463488 0.108708 6 6 0 -0.098759 -1.571627 -1.226999 7 1 0 -1.104626 -0.326460 -2.666761 8 1 0 -0.634588 1.742786 -1.426986 9 1 0 0.862884 -2.422316 0.568005 10 1 0 -0.276265 -2.548734 -1.653713 11 8 0 -0.475667 -0.956795 1.048676 12 16 0 -1.301126 0.418493 0.708799 13 8 0 -2.698032 0.463739 0.334620 14 6 0 2.784464 -0.524699 0.786517 15 1 0 3.115222 -1.462653 1.209739 16 1 0 3.507302 0.271591 0.906579 17 6 0 1.733543 2.091683 -0.208015 18 1 0 2.682749 2.191352 0.298302 19 1 0 1.356983 3.031632 -0.581922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475801 0.000000 3 C 2.514025 1.496694 0.000000 4 C 2.874195 2.492762 1.486031 0.000000 5 C 2.398489 2.652069 2.493356 1.522870 0.000000 6 C 1.347312 2.408130 2.898556 2.518111 1.492822 7 H 1.086691 2.214114 3.422137 3.929076 3.429851 8 H 2.175805 1.098433 2.191961 3.469422 3.750109 9 H 3.372058 3.757195 3.482085 2.225524 1.105721 10 H 2.159439 3.434747 3.950291 3.416392 2.231958 11 O 2.854739 2.691149 2.832850 2.338732 1.486915 12 S 2.709150 2.007107 2.679844 3.061852 2.713340 13 O 3.136657 2.778664 3.890201 4.390022 3.791282 14 C 4.171376 3.765737 2.502821 1.334451 2.508630 15 H 4.809233 4.622350 3.498497 2.132407 2.783215 16 H 4.875822 4.248403 2.800097 2.130693 3.512733 17 C 3.703370 2.490789 1.338375 2.487723 3.757524 18 H 4.607411 3.491560 2.134163 2.773697 4.231301 19 H 4.089081 2.773740 2.134662 3.487373 4.617335 6 7 8 9 10 6 C 0.000000 7 H 2.152934 0.000000 8 H 3.363398 2.457592 0.000000 9 H 2.206913 4.327519 4.854944 0.000000 10 H 1.080894 2.578944 4.312418 2.499934 0.000000 11 O 2.387211 3.820652 3.666319 2.042184 3.142760 12 S 3.025489 3.462366 2.599924 3.573928 3.928899 13 O 3.652067 3.488789 2.999503 4.589543 4.346656 14 C 3.669234 5.204753 4.661652 2.709459 4.406757 15 H 4.034753 5.841687 5.593588 2.530968 4.569585 16 H 4.577476 5.864837 4.976464 3.790081 5.368865 17 C 4.220841 4.466324 2.686199 4.662235 5.259548 18 H 4.921721 5.429106 3.765973 4.966949 5.918999 19 H 4.870863 4.656486 2.518256 5.595714 5.912422 11 12 13 14 15 11 O 0.000000 12 S 1.639609 0.000000 13 O 2.732526 1.446860 0.000000 14 C 3.299074 4.193769 5.589185 0.000000 15 H 3.629919 4.826363 6.186335 1.080868 0.000000 16 H 4.170512 4.814736 6.234599 1.082122 1.803673 17 C 3.969017 3.584596 4.752211 2.989813 4.068460 18 H 4.522110 4.379817 5.651439 2.761455 3.790713 19 H 4.682415 3.944617 4.886437 4.069130 5.147820 16 17 18 19 16 H 0.000000 17 C 2.775117 0.000000 18 H 2.176091 1.080408 0.000000 19 H 3.802280 1.079402 1.799588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037744 0.9768577 0.8723718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3362253825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000424 -0.000004 -0.000279 Rot= 1.000000 -0.000075 0.000018 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262168761407E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.76D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.01D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.11D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.40D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214324 0.000184081 0.000400463 2 6 -0.009851148 -0.001765870 0.014455688 3 6 -0.001816578 0.000412326 0.002419308 4 6 -0.000959373 0.000547616 0.001114773 5 6 -0.006252021 0.002356712 0.006766721 6 6 0.000471170 0.001014903 -0.000383834 7 1 0.001379922 0.000569120 -0.000532399 8 1 -0.000754062 -0.000120014 0.000954254 9 1 -0.000059834 0.000044911 0.000060621 10 1 0.001480212 0.000204483 -0.000449602 11 8 0.001694999 -0.010826106 -0.000981848 12 16 0.011712888 0.015228370 -0.014578859 13 8 0.002506448 -0.005817191 -0.002657532 14 6 0.000416258 -0.001586427 -0.002424000 15 1 -0.000188106 -0.000117340 0.000001854 16 1 0.000340245 -0.000379567 -0.000650556 17 6 -0.000421771 0.000082864 -0.002714965 18 1 0.000321036 -0.000084703 -0.000915032 19 1 -0.000234611 0.000051833 0.000114945 ------------------------------------------------------------------- Cartesian Forces: Max 0.015228370 RMS 0.004563725 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 = 0.000005157 at pt 33 Maximum DWI gradient std dev = 0.007485882 at pt 36 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 = 0.30208 NET REACTION COORDINATE UP TO THIS POINT = 3.02958 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522483 -0.405009 -1.750640 2 6 0 -0.282630 0.813846 -0.942822 3 6 0 1.097075 0.923931 -0.363058 4 6 0 1.608332 -0.362882 0.175267 5 6 0 0.550707 -1.460901 0.118118 6 6 0 -0.096957 -1.569568 -1.227744 7 1 0 -1.080668 -0.315501 -2.677806 8 1 0 -0.648765 1.740806 -1.408891 9 1 0 0.862277 -2.422391 0.568990 10 1 0 -0.249487 -2.546399 -1.663952 11 8 0 -0.476150 -0.969174 1.048795 12 16 0 -1.293965 0.428143 0.700560 13 8 0 -2.694623 0.455689 0.331118 14 6 0 2.785128 -0.527549 0.782067 15 1 0 3.112017 -1.465501 1.208586 16 1 0 3.513995 0.264346 0.893745 17 6 0 1.732606 2.091720 -0.213088 18 1 0 2.689752 2.189826 0.279087 19 1 0 1.351806 3.032568 -0.580472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481791 0.000000 3 C 2.512853 1.500609 0.000000 4 C 2.872502 2.492097 1.485620 0.000000 5 C 2.399771 2.644715 2.493486 1.525609 0.000000 6 C 1.345619 2.407553 2.896710 2.516454 1.497538 7 H 1.085919 2.218662 3.411278 3.920841 3.433733 8 H 2.176525 1.100242 2.192945 3.468364 3.744519 9 H 3.371657 3.750948 3.481624 2.225576 1.106717 10 H 2.160462 3.436913 3.943189 3.406166 2.234813 11 O 2.856093 2.680140 2.837642 2.340023 1.470508 12 S 2.701426 1.967808 2.663486 3.053684 2.703801 13 O 3.129330 2.751166 3.883053 4.382896 3.775031 14 C 4.167723 3.766393 2.503523 1.334230 2.510899 15 H 4.805336 4.620347 3.498491 2.131803 2.783784 16 H 4.871751 4.253150 2.802875 2.131003 3.515558 17 C 3.699074 2.495326 1.337955 2.488240 3.758684 18 H 4.601241 3.495917 2.133416 2.774269 4.234293 19 H 4.086463 2.779461 2.135066 3.487983 4.617472 6 7 8 9 10 6 C 0.000000 7 H 2.154774 0.000000 8 H 3.360935 2.454605 0.000000 9 H 2.208096 4.330786 4.850512 0.000000 10 H 1.080621 2.587599 4.313306 2.497484 0.000000 11 O 2.384720 3.831487 3.662514 2.033086 3.146111 12 S 3.023579 3.465813 2.566934 3.576623 3.940780 13 O 3.644116 3.500459 2.977364 4.581644 4.355632 14 C 3.664909 5.192309 4.662334 2.707985 4.389494 15 H 4.030391 5.831394 5.592412 2.527064 4.551871 16 H 4.571972 5.848344 4.981028 3.788882 5.348448 17 C 4.216854 4.447928 2.687752 4.663294 5.248414 18 H 4.916232 5.407028 3.767835 4.969532 5.903080 19 H 4.868011 4.639537 2.521351 5.596201 5.904484 11 12 13 14 15 11 O 0.000000 12 S 1.656075 0.000000 13 O 2.732566 1.448823 0.000000 14 C 3.301835 4.190345 5.585498 0.000000 15 H 3.625855 4.822516 6.178834 1.080985 0.000000 16 H 4.179339 4.814627 6.236994 1.082042 1.803630 17 C 3.979953 3.572447 4.751118 2.993110 4.071579 18 H 4.538135 4.376205 5.656981 2.765179 3.795220 19 H 4.691468 3.927362 4.883123 4.072512 5.150892 16 17 18 19 16 H 0.000000 17 C 2.781676 0.000000 18 H 2.182809 1.080736 0.000000 19 H 3.809387 1.079432 1.799765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6072188 0.9807943 0.8735073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5323190425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000443 -0.000005 -0.000363 Rot= 1.000000 -0.000084 -0.000010 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284617402879E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.21D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.67D-08 Max=4.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649501 0.000797225 0.000820280 2 6 -0.006806993 -0.001028324 0.009975319 3 6 -0.001974965 0.000327042 0.002548889 4 6 -0.001201769 0.000249753 0.001192598 5 6 -0.003323632 0.000632774 0.003888222 6 6 0.001437151 0.000962554 -0.000416952 7 1 0.001025839 0.000462362 -0.000251097 8 1 -0.000567547 -0.000040174 0.000696837 9 1 -0.000018859 -0.000013003 0.000026638 10 1 0.001092309 0.000258368 -0.000375360 11 8 -0.001976593 -0.007659018 0.000850928 12 16 0.009129702 0.013156033 -0.009633539 13 8 0.002591579 -0.006024005 -0.002449732 14 6 0.000336798 -0.001544118 -0.002485809 15 1 -0.000113643 -0.000133932 -0.000107926 16 1 0.000252175 -0.000329253 -0.000555356 17 6 -0.000552442 -0.000023768 -0.002851451 18 1 0.000247012 -0.000066894 -0.000904720 19 1 -0.000225624 0.000016377 0.000032231 ------------------------------------------------------------------- Cartesian Forces: Max 0.013156033 RMS 0.003442364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003178 at pt 33 Maximum DWI gradient std dev = 0.007842677 at pt 36 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 = 0.30199 NET REACTION COORDINATE UP TO THIS POINT = 3.33157 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520239 -0.402882 -1.748325 2 6 0 -0.295683 0.812620 -0.923444 3 6 0 1.092512 0.924566 -0.357041 4 6 0 1.605128 -0.362571 0.178388 5 6 0 0.544246 -1.460211 0.125882 6 6 0 -0.092682 -1.566891 -1.228749 7 1 0 -1.058279 -0.304225 -2.685668 8 1 0 -0.661482 1.740166 -1.392773 9 1 0 0.861295 -2.423469 0.570337 10 1 0 -0.223345 -2.542047 -1.675241 11 8 0 -0.481511 -0.980887 1.050599 12 16 0 -1.286790 0.439040 0.694066 13 8 0 -2.690119 0.444520 0.326855 14 6 0 2.785863 -0.531301 0.775970 15 1 0 3.109979 -1.469771 1.203816 16 1 0 3.520605 0.256194 0.879066 17 6 0 1.731244 2.091661 -0.220117 18 1 0 2.697299 2.188772 0.255109 19 1 0 1.345509 3.032855 -0.581552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486035 0.000000 3 C 2.509732 1.503473 0.000000 4 C 2.868978 2.491624 1.485321 0.000000 5 C 2.400776 2.640517 2.494188 1.527430 0.000000 6 C 1.344500 2.407591 2.893427 2.512565 1.500695 7 H 1.085279 2.221335 3.399755 3.911516 3.436452 8 H 2.176929 1.102007 2.194183 3.468079 3.741992 9 H 3.371588 3.747300 3.481785 2.225806 1.107215 10 H 2.160907 3.438637 3.935294 3.395493 2.236875 11 O 2.858245 2.673583 2.844249 2.344596 1.461858 12 S 2.694755 1.933441 2.646061 3.044945 2.698644 13 O 3.119750 2.726182 3.873817 4.372937 3.758923 14 C 4.161594 3.766969 2.504136 1.334057 2.512038 15 H 4.799153 4.618775 3.498470 2.131190 2.782987 16 H 4.864770 4.257078 2.805409 2.131402 3.517392 17 C 3.691523 2.497809 1.337475 2.489572 3.760914 18 H 4.591619 3.498674 2.132670 2.776341 4.238798 19 H 4.080032 2.782058 2.135251 3.489101 4.618455 6 7 8 9 10 6 C 0.000000 7 H 2.156226 0.000000 8 H 3.359622 2.451236 0.000000 9 H 2.209188 4.333304 4.848557 0.000000 10 H 1.080443 2.593439 4.313827 2.496622 0.000000 11 O 2.385375 3.840602 3.661500 2.028502 3.151836 12 S 3.024379 3.468034 2.537485 3.580997 3.953658 13 O 3.634880 3.506966 2.958240 4.571344 4.360384 14 C 3.657508 5.178023 4.663388 2.706759 4.371140 15 H 4.022915 5.819016 5.591948 2.523373 4.533188 16 H 4.563154 5.829887 4.985307 3.787854 5.326518 17 C 4.210588 4.427262 2.687715 4.665622 5.235366 18 H 4.908241 5.382152 3.768046 4.974238 5.885325 19 H 4.862604 4.619697 2.521337 5.597569 5.893810 11 12 13 14 15 11 O 0.000000 12 S 1.670863 0.000000 13 O 2.726452 1.450588 0.000000 14 C 3.309574 4.187454 5.580350 0.000000 15 H 3.627848 4.820268 6.170470 1.081124 0.000000 16 H 4.192461 4.814427 6.238069 1.081953 1.803616 17 C 3.993940 3.560255 4.749810 2.997389 4.075818 18 H 4.558988 4.373466 5.663199 2.770908 3.802010 19 H 4.702345 3.909485 4.879649 4.076848 5.155049 16 17 18 19 16 H 0.000000 17 C 2.789079 0.000000 18 H 2.191350 1.080986 0.000000 19 H 3.817630 1.079477 1.799948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6098308 0.9847185 0.8747054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7037889915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000439 -0.000001 -0.000486 Rot= 1.000000 -0.000074 -0.000046 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300988400915E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.16D-07 Max=9.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=3.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.57D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000973266 0.001032825 0.000848291 2 6 -0.003781822 -0.000145027 0.005660775 3 6 -0.001602688 0.000272875 0.002287982 4 6 -0.001308975 0.000043256 0.001339344 5 6 -0.002103839 -0.000005358 0.002520017 6 6 0.001901366 0.000955119 -0.000381046 7 1 0.000663475 0.000322736 -0.000071648 8 1 -0.000322496 0.000023728 0.000387301 9 1 -0.000054942 -0.000028696 0.000051613 10 1 0.000757180 0.000260034 -0.000275654 11 8 -0.003471318 -0.005113289 0.000932131 12 16 0.006088180 0.010256578 -0.004530613 13 8 0.002381942 -0.005925628 -0.002059609 14 6 0.000254661 -0.001449821 -0.002425660 15 1 -0.000033506 -0.000144778 -0.000206147 16 1 0.000163826 -0.000264866 -0.000456181 17 6 -0.000469366 -0.000046324 -0.002758589 18 1 0.000141991 -0.000026134 -0.000777571 19 1 -0.000176937 -0.000017229 -0.000084735 ------------------------------------------------------------------- Cartesian Forces: Max 0.010256578 RMS 0.002446856 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 = 0.000002007 at pt 33 Maximum DWI gradient std dev = 0.009043921 at pt 36 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 = 0.30171 NET REACTION COORDINATE UP TO THIS POINT = 3.63328 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516307 -0.399439 -1.745712 2 6 0 -0.304765 0.813494 -0.909214 3 6 0 1.087996 0.925292 -0.350145 4 6 0 1.600493 -0.362538 0.183210 5 6 0 0.537843 -1.460210 0.133438 6 6 0 -0.086055 -1.563289 -1.229798 7 1 0 -1.038877 -0.294009 -2.690525 8 1 0 -0.669923 1.741388 -1.381566 9 1 0 0.857847 -2.424747 0.573627 10 1 0 -0.198366 -2.535942 -1.686319 11 8 0 -0.491125 -0.991420 1.052396 12 16 0 -1.280529 0.450377 0.690790 13 8 0 -2.684788 0.429472 0.322102 14 6 0 2.786754 -0.536241 0.767864 15 1 0 3.109954 -1.475951 1.193988 16 1 0 3.526942 0.247158 0.862105 17 6 0 1.730104 2.091744 -0.229301 18 1 0 2.704355 2.189360 0.228962 19 1 0 1.339555 3.032072 -0.588050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488518 0.000000 3 C 2.505256 1.504938 0.000000 4 C 2.864078 2.491275 1.485135 0.000000 5 C 2.401597 2.639478 2.495423 1.528589 0.000000 6 C 1.343812 2.408258 2.888810 2.506559 1.502760 7 H 1.084835 2.222285 3.389345 3.902476 3.438144 8 H 2.177003 1.103378 2.195477 3.468402 3.742214 9 H 3.371870 3.746557 3.482684 2.226354 1.107475 10 H 2.160847 3.440049 3.926860 3.384481 2.238463 11 O 2.860155 2.672146 2.852109 2.350711 1.457060 12 S 2.691238 1.908922 2.630399 3.036240 2.695822 13 O 3.108900 2.707050 3.864149 4.360069 3.740567 14 C 4.152949 3.767209 2.504357 1.333870 2.512730 15 H 4.790666 4.617936 3.498376 2.130689 2.782224 16 H 4.854550 4.259142 2.806755 2.131628 3.518633 17 C 3.681284 2.497378 1.336980 2.492081 3.764232 18 H 4.579725 3.499036 2.132100 2.780790 4.245263 19 H 4.069358 2.780112 2.135042 3.490889 4.619944 6 7 8 9 10 6 C 0.000000 7 H 2.157003 0.000000 8 H 3.359290 2.447926 0.000000 9 H 2.210295 4.335008 4.849076 0.000000 10 H 1.080314 2.596373 4.314023 2.497060 0.000000 11 O 2.387368 3.846540 3.663929 2.025678 3.157818 12 S 3.028246 3.470705 2.516785 3.585068 3.967344 13 O 3.623935 3.508329 2.946742 4.556324 4.360015 14 C 3.646713 5.162807 4.664360 2.706449 4.351179 15 H 4.012087 5.805104 5.592157 2.521319 4.512730 16 H 4.550553 5.810400 4.988031 3.787660 5.302644 17 C 4.202225 4.406438 2.685254 4.669499 5.220859 18 H 4.898648 5.357454 3.765665 4.981804 5.867075 19 H 4.854024 4.597842 2.516651 5.599858 5.879981 11 12 13 14 15 11 O 0.000000 12 S 1.683061 0.000000 13 O 2.713746 1.452002 0.000000 14 C 3.321541 4.185946 5.573964 0.000000 15 H 3.636288 4.820818 6.161969 1.081247 0.000000 16 H 4.208937 4.814813 6.237823 1.081885 1.803644 17 C 4.010300 3.550290 4.749575 3.002857 4.081444 18 H 4.583285 4.372259 5.669986 2.779588 3.811862 19 H 4.714970 3.894280 4.878241 4.082370 5.160644 16 17 18 19 16 H 0.000000 17 C 2.796836 0.000000 18 H 2.202196 1.081064 0.000000 19 H 3.826664 1.079558 1.800098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6114065 0.9882727 0.8758945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8479669951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000433 0.000006 -0.000634 Rot= 1.000000 -0.000041 -0.000080 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312574343052E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.51D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.57D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.35D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001133393 0.000996465 0.000558475 2 6 -0.001586728 0.000449886 0.002650283 3 6 -0.000888814 0.000292359 0.001695377 4 6 -0.001188230 0.000000561 0.001424645 5 6 -0.001621261 -0.000009573 0.001823494 6 6 0.001801074 0.000920345 -0.000222614 7 1 0.000398052 0.000196019 -0.000013025 8 1 -0.000124836 0.000052144 0.000164898 9 1 -0.000100610 -0.000015833 0.000084721 10 1 0.000501077 0.000221684 -0.000163165 11 8 -0.003672186 -0.003030434 0.000442836 12 16 0.003298766 0.007073804 -0.000925804 13 8 0.001908921 -0.005445242 -0.001483934 14 6 0.000197052 -0.001321609 -0.002219660 15 1 0.000016868 -0.000142490 -0.000253392 16 1 0.000102255 -0.000211889 -0.000374078 17 6 -0.000141541 -0.000007493 -0.002434906 18 1 0.000059469 0.000017938 -0.000555749 19 1 -0.000092724 -0.000036642 -0.000198402 ------------------------------------------------------------------- Cartesian Forces: Max 0.007073804 RMS 0.001694409 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 = 0.000000941 at pt 33 Maximum DWI gradient std dev = 0.009971230 at pt 36 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 = 0.30117 NET REACTION COORDINATE UP TO THIS POINT = 3.93444 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510593 -0.394955 -1.743731 2 6 0 -0.309411 0.816343 -0.900118 3 6 0 1.084991 0.926418 -0.343595 4 6 0 1.594983 -0.362336 0.189711 5 6 0 0.530849 -1.459619 0.141213 6 6 0 -0.078334 -1.558753 -1.230376 7 1 0 -1.021875 -0.285447 -2.693951 8 1 0 -0.673508 1.744294 -1.375001 9 1 0 0.851317 -2.425138 0.579378 10 1 0 -0.175988 -2.528919 -1.695204 11 8 0 -0.503744 -0.999541 1.053428 12 16 0 -1.276213 0.460688 0.690742 13 8 0 -2.679601 0.410940 0.317674 14 6 0 2.787991 -0.542432 0.758003 15 1 0 3.111665 -1.484098 1.179642 16 1 0 3.533497 0.236955 0.842841 17 6 0 1.730558 2.092161 -0.240133 18 1 0 2.710490 2.191957 0.205114 19 1 0 1.336821 3.030207 -0.601769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489765 0.000000 3 C 2.500459 1.505387 0.000000 4 C 2.858795 2.490728 1.485056 0.000000 5 C 2.402317 2.640154 2.497055 1.529301 0.000000 6 C 1.343431 2.409056 2.883709 2.499610 1.504057 7 H 1.084583 2.222472 3.381076 3.894787 3.439155 8 H 2.176899 1.104162 2.196597 3.468755 3.743587 9 H 3.372429 3.747452 3.484165 2.227113 1.107662 10 H 2.160583 3.441039 3.918708 3.373919 2.239520 11 O 2.861760 2.674237 2.860955 2.357263 1.454025 12 S 2.691646 1.895267 2.619550 3.028559 2.693517 13 O 3.098944 2.695399 3.856831 4.345848 3.719828 14 C 4.142594 3.766900 2.504246 1.333664 2.513236 15 H 4.780491 4.617488 3.498320 2.130408 2.782004 16 H 4.841934 4.259288 2.806808 2.131564 3.519451 17 C 3.670057 2.494948 1.336570 2.495536 3.768271 18 H 4.567875 3.497663 2.131881 2.787293 4.253107 19 H 4.055706 2.774939 2.134480 3.493198 4.621705 6 7 8 9 10 6 C 0.000000 7 H 2.157228 0.000000 8 H 3.359356 2.445575 0.000000 9 H 2.211353 4.336106 4.850655 0.000000 10 H 1.080196 2.597343 4.313979 2.497970 0.000000 11 O 2.389446 3.849836 3.668067 2.023175 3.162499 12 S 3.033769 3.475277 2.505632 3.587029 3.980074 13 O 3.611474 3.507548 2.944043 4.536431 4.354598 14 C 3.633508 5.147535 4.664848 2.706879 4.330073 15 H 3.998732 5.790306 5.592518 2.520921 4.490552 16 H 4.535208 5.790787 4.988966 3.788171 5.277500 17 C 4.193071 4.387497 2.681133 4.674468 5.206394 18 H 4.889375 5.335977 3.761463 4.991408 5.850610 19 H 4.843178 4.575395 2.508562 5.602822 5.864135 11 12 13 14 15 11 O 0.000000 12 S 1.691307 0.000000 13 O 2.695394 1.452980 0.000000 14 C 3.336427 4.186709 5.567529 0.000000 15 H 3.649918 4.824385 6.154098 1.081332 0.000000 16 H 4.227597 4.817313 6.237680 1.081859 1.803718 17 C 4.027906 3.545266 4.752595 3.009239 4.088134 18 H 4.608317 4.373434 5.677831 2.790802 3.824137 19 H 4.729295 3.885996 4.882375 4.088841 5.167441 16 17 18 19 16 H 0.000000 17 C 2.804498 0.000000 18 H 2.214964 1.080957 0.000000 19 H 3.835953 1.079694 1.800191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6123404 0.9908905 0.8768023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9553713189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000444 0.000010 -0.000738 Rot= 1.000000 0.000001 -0.000102 0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320877609735E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.81D-06 Max=2.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.44D-07 Max=9.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001125282 0.000870062 0.000255750 2 6 -0.000492037 0.000613628 0.001246900 3 6 -0.000271462 0.000359326 0.001092092 4 6 -0.000850305 0.000070261 0.001299041 5 6 -0.001280377 0.000188000 0.001363410 6 6 0.001353742 0.000824692 -0.000023056 7 1 0.000262645 0.000122835 -0.000014280 8 1 -0.000028807 0.000054137 0.000074375 9 1 -0.000110601 0.000006425 0.000091640 10 1 0.000314028 0.000163404 -0.000074186 11 8 -0.003140526 -0.001526312 0.000151926 12 16 0.001262224 0.004351054 0.000451665 13 8 0.001276578 -0.004631614 -0.000889001 14 6 0.000163887 -0.001156966 -0.001895777 15 1 0.000022400 -0.000124738 -0.000239987 16 1 0.000071297 -0.000181508 -0.000306342 17 6 0.000279486 0.000008599 -0.001994668 18 1 0.000044734 0.000032656 -0.000342996 19 1 -0.000002189 -0.000043942 -0.000246506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631614 RMS 0.001189032 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 = 0.000000321 at pt 26 Maximum DWI gradient std dev = 0.010266764 at pt 36 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 = 0.30160 NET REACTION COORDINATE UP TO THIS POINT = 4.23605 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503373 -0.389542 -1.742518 2 6 0 -0.311031 0.820425 -0.893660 3 6 0 1.083976 0.928275 -0.337913 4 6 0 1.589648 -0.361535 0.196969 5 6 0 0.523592 -1.457707 0.149189 6 6 0 -0.071029 -1.553437 -1.230001 7 1 0 -1.004956 -0.277394 -2.697422 8 1 0 -0.674072 1.748425 -1.370096 9 1 0 0.843023 -2.424018 0.586795 10 1 0 -0.157375 -2.521628 -1.700901 11 8 0 -0.517267 -1.004701 1.054217 12 16 0 -1.274459 0.469012 0.692167 13 8 0 -2.675836 0.390050 0.314149 14 6 0 2.789758 -0.549718 0.746948 15 1 0 3.113745 -1.493899 1.162824 16 1 0 3.541154 0.225024 0.821750 17 6 0 1.733956 2.092667 -0.251943 18 1 0 2.717345 2.194853 0.184700 19 1 0 1.339598 3.027755 -0.620973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490495 0.000000 3 C 2.495844 1.505500 0.000000 4 C 2.853617 2.489796 1.485063 0.000000 5 C 2.402954 2.640837 2.498842 1.529821 0.000000 6 C 1.343222 2.409553 2.879019 2.492934 1.504960 7 H 1.084438 2.222678 3.374101 3.888001 3.439883 8 H 2.176865 1.104524 2.197449 3.468725 3.744585 9 H 3.373066 3.748333 3.485831 2.227835 1.107832 10 H 2.160379 3.441593 3.911588 3.364521 2.240195 11 O 2.863623 2.677283 2.870261 2.363816 1.451784 12 S 2.694324 1.888527 2.614230 3.022935 2.690736 13 O 3.091478 2.690042 3.853706 4.332778 3.698345 14 C 4.131320 3.766136 2.504213 1.333474 2.513418 15 H 4.769083 4.616742 3.498443 2.130257 2.781664 16 H 4.828184 4.258693 2.806619 2.131380 3.519887 17 C 3.659073 2.492463 1.336291 2.499091 3.772406 18 H 4.557005 3.496137 2.131957 2.794096 4.260870 19 H 4.041327 2.769700 2.133842 3.495546 4.623677 6 7 8 9 10 6 C 0.000000 7 H 2.157273 0.000000 8 H 3.359402 2.444427 0.000000 9 H 2.212273 4.336947 4.851833 0.000000 10 H 1.080091 2.597698 4.313903 2.498775 0.000000 11 O 2.391211 3.852481 3.671728 2.020726 3.165638 12 S 3.038630 3.481246 2.500058 3.586705 3.989809 13 O 3.598133 3.508116 2.947697 4.513943 4.345220 14 C 3.619376 5.132027 4.664918 2.707107 4.308826 15 H 3.983960 5.774520 5.592487 2.520537 4.467367 16 H 4.518902 5.770972 4.989296 3.788475 5.252332 17 C 4.184333 4.370263 2.677194 4.679497 5.193104 18 H 4.881197 5.317345 3.757446 5.000874 5.836497 19 H 4.831987 4.553304 2.500547 5.605990 5.848318 11 12 13 14 15 11 O 0.000000 12 S 1.695951 0.000000 13 O 2.674406 1.453613 0.000000 14 C 3.352288 4.190307 5.562661 0.000000 15 H 3.665427 4.830203 6.147256 1.081387 0.000000 16 H 4.247004 4.823531 6.239860 1.081858 1.803803 17 C 4.045707 3.546570 4.760843 3.015743 4.094978 18 H 4.632054 4.378418 5.688626 2.802506 3.836763 19 H 4.744988 3.886489 4.894450 4.095423 5.174445 16 17 18 19 16 H 0.000000 17 C 2.811917 0.000000 18 H 2.228166 1.080812 0.000000 19 H 3.844945 1.079856 1.800284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6136414 0.9922333 0.8771090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0248669303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000498 0.000007 -0.000769 Rot= 1.000000 0.000026 -0.000111 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326926181074E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=5.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.25D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.53D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000981041 0.000755351 0.000116890 2 6 -0.000085078 0.000575892 0.000741901 3 6 0.000064994 0.000401415 0.000693158 4 6 -0.000455274 0.000130506 0.001000678 5 6 -0.000924253 0.000317319 0.001009817 6 6 0.000862132 0.000701586 0.000136019 7 1 0.000199337 0.000090890 -0.000013074 8 1 0.000002553 0.000050862 0.000051401 9 1 -0.000089608 0.000021183 0.000076621 10 1 0.000183753 0.000112349 -0.000020930 11 8 -0.002231091 -0.000605631 0.000147970 12 16 -0.000085076 0.002411658 0.000482445 13 8 0.000646973 -0.003665854 -0.000476252 14 6 0.000135110 -0.000952514 -0.001525939 15 1 0.000008101 -0.000100222 -0.000194981 16 1 0.000049994 -0.000160891 -0.000241672 17 6 0.000609260 -0.000047784 -0.001551309 18 1 0.000063187 0.000012699 -0.000216970 19 1 0.000063945 -0.000048814 -0.000215774 ------------------------------------------------------------------- Cartesian Forces: Max 0.003665854 RMS 0.000831721 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012502050 at pt 36 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 = 0.30204 NET REACTION COORDINATE UP TO THIS POINT = 4.53808 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495252 -0.383033 -1.741430 2 6 0 -0.311075 0.825476 -0.887679 3 6 0 1.084625 0.930868 -0.332814 4 6 0 1.585366 -0.360170 0.203897 5 6 0 0.516786 -1.454526 0.157221 6 6 0 -0.065013 -1.547347 -1.228406 7 1 0 -0.987176 -0.268557 -2.700942 8 1 0 -0.673061 1.753809 -1.364630 9 1 0 0.834621 -2.421564 0.594771 10 1 0 -0.142983 -2.514060 -1.703592 11 8 0 -0.529382 -1.006881 1.055783 12 16 0 -1.275732 0.475077 0.693474 13 8 0 -2.674507 0.367795 0.311174 14 6 0 2.792202 -0.557835 0.735134 15 1 0 3.115456 -1.504946 1.144991 16 1 0 3.550180 0.211375 0.799779 17 6 0 1.741057 2.092611 -0.264329 18 1 0 2.727314 2.195491 0.165396 19 1 0 1.348538 3.025125 -0.642066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491076 0.000000 3 C 2.491295 1.505644 0.000000 4 C 2.848472 2.488732 1.485120 0.000000 5 C 2.403579 2.641132 2.500536 1.530247 0.000000 6 C 1.343103 2.409757 2.874944 2.486892 1.505679 7 H 1.084323 2.223048 3.367345 3.881295 3.440570 8 H 2.177083 1.104680 2.198030 3.468383 3.745021 9 H 3.373723 3.748807 3.487366 2.228395 1.107986 10 H 2.160277 3.441870 3.905584 3.356329 2.240655 11 O 2.866139 2.679970 2.878905 2.369832 1.449919 12 S 2.697084 1.885043 2.613867 3.020464 2.687760 13 O 3.086435 2.689336 3.855236 4.322957 3.678166 14 C 4.119622 3.765290 2.504510 1.333318 2.513077 15 H 4.756819 4.615597 3.498767 2.130104 2.780524 16 H 4.814207 4.258395 2.807027 2.131252 3.519884 17 C 3.648523 2.491072 1.336128 2.501922 3.776072 18 H 4.546395 3.495385 2.132114 2.799452 4.267214 19 H 4.027866 2.766423 2.133353 3.497423 4.625791 6 7 8 9 10 6 C 0.000000 7 H 2.157325 0.000000 8 H 3.359451 2.444251 0.000000 9 H 2.213046 4.337754 4.852433 0.000000 10 H 1.080007 2.598009 4.313999 2.499348 0.000000 11 O 2.392751 3.855863 3.674297 2.018505 3.167814 12 S 3.041325 3.486878 2.496831 3.585228 3.995496 13 O 3.584345 3.510680 2.955527 4.491651 4.332780 14 C 3.605316 5.116053 4.664843 2.706532 4.288300 15 H 3.968651 5.757729 5.592007 2.518956 4.444115 16 H 4.502917 5.750912 4.989944 3.787963 5.228224 17 C 4.176198 4.353786 2.674586 4.683744 5.180975 18 H 4.873254 5.299515 3.754812 5.008378 5.823366 19 H 4.821765 4.532424 2.495036 5.608948 5.833870 11 12 13 14 15 11 O 0.000000 12 S 1.698383 0.000000 13 O 2.654381 1.454041 0.000000 14 C 3.367102 4.197229 5.560705 0.000000 15 H 3.679792 4.838066 6.142156 1.081432 0.000000 16 H 4.265268 4.834280 6.245793 1.081847 1.803861 17 C 4.062566 3.554549 4.775290 3.021373 4.100924 18 H 4.653391 4.388971 5.704506 2.812403 3.847531 19 H 4.760919 3.895280 4.914769 4.101030 5.180455 16 17 18 19 16 H 0.000000 17 C 2.818564 0.000000 18 H 2.239702 1.080718 0.000000 19 H 3.852705 1.079971 1.800364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6162486 0.9921629 0.8765723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0589412519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000587 -0.000003 -0.000753 Rot= 1.000000 0.000030 -0.000117 0.000098 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331291998280E-01 A.U. after 13 cycles NFock= 12 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=1.27D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.67D-05 Max=5.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=7.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738152 0.000649124 0.000108913 2 6 0.000033929 0.000498194 0.000553970 3 6 0.000207513 0.000384806 0.000462186 4 6 -0.000127345 0.000124457 0.000671215 5 6 -0.000581880 0.000328525 0.000710499 6 6 0.000473448 0.000582728 0.000212414 7 1 0.000149362 0.000073040 0.000001149 8 1 0.000011387 0.000046990 0.000046778 9 1 -0.000060744 0.000023797 0.000054916 10 1 0.000097470 0.000077028 0.000003550 11 8 -0.001290318 -0.000068898 0.000259439 12 16 -0.000895213 0.001166983 0.000190533 13 8 0.000182511 -0.002726805 -0.000327700 14 6 0.000113379 -0.000724899 -0.001164542 15 1 -0.000001364 -0.000073864 -0.000147032 16 1 0.000028222 -0.000135187 -0.000178173 17 6 0.000754575 -0.000158439 -0.001149747 18 1 0.000074635 -0.000019476 -0.000155562 19 1 0.000092281 -0.000048103 -0.000152805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726805 RMS 0.000584930 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017242028 at pt 36 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 = 0.30184 NET REACTION COORDINATE UP TO THIS POINT = 4.83993 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487504 -0.375384 -1.739644 2 6 0 -0.310407 0.831415 -0.881058 3 6 0 1.086536 0.933746 -0.328045 4 6 0 1.582790 -0.358706 0.209631 5 6 0 0.511159 -1.450537 0.164849 6 6 0 -0.060825 -1.540517 -1.225666 7 1 0 -0.970322 -0.258462 -2.703349 8 1 0 -0.671048 1.760572 -1.357560 9 1 0 0.827094 -2.418389 0.602273 10 1 0 -0.133156 -2.506047 -1.704012 11 8 0 -0.538072 -1.005928 1.058923 12 16 0 -1.280228 0.478853 0.694131 13 8 0 -2.675833 0.345239 0.307324 14 6 0 2.795499 -0.566246 0.723124 15 1 0 3.117217 -1.516456 1.127074 16 1 0 3.560056 0.197104 0.778419 17 6 0 1.751655 2.091326 -0.276748 18 1 0 2.741300 2.192221 0.145530 19 1 0 1.362766 3.022350 -0.661955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491609 0.000000 3 C 2.486772 1.505904 0.000000 4 C 2.843601 2.488008 1.485192 0.000000 5 C 2.404241 2.641249 2.501761 1.530521 0.000000 6 C 1.343043 2.409794 2.871261 2.481577 1.506252 7 H 1.084210 2.223525 3.360669 3.874775 3.441278 8 H 2.177610 1.104739 2.198327 3.468027 3.745205 9 H 3.374406 3.749054 3.488497 2.228798 1.108103 10 H 2.160221 3.441994 3.900398 3.349265 2.240956 11 O 2.869167 2.681639 2.885371 2.374500 1.448423 12 S 2.698406 1.883102 2.617889 3.022105 2.685471 13 O 3.081908 2.691441 3.860757 4.317517 3.660878 14 C 4.108499 3.764773 2.505092 1.333196 2.512340 15 H 4.744906 4.614510 3.499218 2.129919 2.778806 16 H 4.801159 4.258721 2.808061 2.131203 3.519512 17 C 3.638483 2.490917 1.336042 2.503545 3.778708 18 H 4.535599 3.495511 2.132200 2.802406 4.271251 19 H 4.016156 2.765450 2.133089 3.498515 4.627695 6 7 8 9 10 6 C 0.000000 7 H 2.157406 0.000000 8 H 3.359607 2.444833 0.000000 9 H 2.213689 4.338563 4.852741 0.000000 10 H 1.079951 2.598300 4.314324 2.499743 0.000000 11 O 2.394347 3.860082 3.675676 2.016743 3.169877 12 S 3.041451 3.490351 2.494662 3.583749 3.997060 13 O 3.569930 3.512460 2.965496 4.471592 4.317465 14 C 3.592433 5.100673 4.664791 2.705487 4.269758 15 H 3.954228 5.741313 5.591357 2.516657 4.422586 16 H 4.488482 5.731892 4.990900 3.786940 5.206660 17 C 4.168431 4.338094 2.673395 4.686686 5.169665 18 H 4.864712 5.281865 3.753627 5.013036 5.810080 19 H 4.812914 4.513792 2.492458 5.611316 5.821240 11 12 13 14 15 11 O 0.000000 12 S 1.699542 0.000000 13 O 2.638290 1.454367 0.000000 14 C 3.379168 4.207687 5.562299 0.000000 15 H 3.691399 4.848322 6.139815 1.081470 0.000000 16 H 4.280260 4.849210 6.255412 1.081808 1.803873 17 C 4.076745 3.568612 4.795060 3.025235 4.105067 18 H 4.670838 4.405597 5.725630 2.818811 3.854741 19 H 4.775105 3.910724 4.941326 4.104777 5.184543 16 17 18 19 16 H 0.000000 17 C 2.823432 0.000000 18 H 2.247533 1.080692 0.000000 19 H 3.858079 1.080011 1.800417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6207222 0.9907167 0.8751565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0650552100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000657 -0.000010 -0.000690 Rot= 1.000000 0.000019 -0.000126 0.000138 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) = -0.334427144751E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.97D-07 Max=7.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.57D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454405 0.000536385 0.000148734 2 6 0.000054169 0.000410115 0.000462473 3 6 0.000253857 0.000324718 0.000316396 4 6 0.000078310 0.000074686 0.000401429 5 6 -0.000318412 0.000277168 0.000465288 6 6 0.000202426 0.000470510 0.000214802 7 1 0.000096488 0.000058530 0.000015701 8 1 0.000013174 0.000040877 0.000045428 9 1 -0.000038386 0.000019620 0.000035441 10 1 0.000043260 0.000053346 0.000010200 11 8 -0.000573158 0.000222762 0.000352848 12 16 -0.001218808 0.000455072 0.000018875 13 8 -0.000034974 -0.001942806 -0.000389316 14 6 0.000107204 -0.000511943 -0.000845584 15 1 -0.000002112 -0.000049073 -0.000106278 16 1 0.000012730 -0.000102397 -0.000122964 17 6 0.000715814 -0.000253862 -0.000808044 18 1 0.000064585 -0.000042159 -0.000118775 19 1 0.000089428 -0.000041549 -0.000096653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942806 RMS 0.000429034 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.023005093 at pt 36 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 = 0.30166 NET REACTION COORDINATE UP TO THIS POINT = 5.14158 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481710 -0.366910 -1.736593 2 6 0 -0.309473 0.837945 -0.873438 3 6 0 1.089349 0.936339 -0.323622 4 6 0 1.582129 -0.357648 0.213715 5 6 0 0.507001 -1.446259 0.171574 6 6 0 -0.058955 -1.533211 -1.222069 7 1 0 -0.957365 -0.247352 -2.703403 8 1 0 -0.668378 1.768479 -1.348604 9 1 0 0.820695 -2.415116 0.608556 10 1 0 -0.128257 -2.497699 -1.702891 11 8 0 -0.542471 -1.002015 1.063910 12 16 0 -1.287266 0.480638 0.694415 13 8 0 -2.678792 0.323330 0.300690 14 6 0 2.799669 -0.574332 0.711531 15 1 0 3.119679 -1.527470 1.109957 16 1 0 3.570041 0.183609 0.758898 17 6 0 1.764376 2.088712 -0.288406 18 1 0 2.758006 2.185369 0.125473 19 1 0 1.379926 3.019381 -0.678853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492105 0.000000 3 C 2.482573 1.506214 0.000000 4 C 2.839581 2.487871 1.485250 0.000000 5 C 2.404920 2.641263 2.502223 1.530604 0.000000 6 C 1.343024 2.409706 2.867836 2.477212 1.506688 7 H 1.084097 2.224052 3.354627 3.869209 3.441982 8 H 2.178363 1.104757 2.198329 3.467859 3.745263 9 H 3.375075 3.749133 3.489037 2.229093 1.108171 10 H 2.160168 3.441998 3.895839 3.343443 2.241138 11 O 2.872258 2.681988 2.888823 2.377386 1.447414 12 S 2.697602 1.881997 2.625331 3.027743 2.684341 13 O 3.074755 2.693897 3.868388 4.315871 3.646558 14 C 4.099242 3.764760 2.505766 1.333108 2.511601 15 H 4.734949 4.613906 3.499677 2.129739 2.777273 16 H 4.790327 4.259495 2.809321 2.131191 3.519038 17 C 3.629357 2.491491 1.335989 2.504001 3.780026 18 H 4.525172 3.496112 2.132177 2.803107 4.272923 19 H 4.006429 2.765970 2.133000 3.498841 4.628948 6 7 8 9 10 6 C 0.000000 7 H 2.157527 0.000000 8 H 3.359845 2.445929 0.000000 9 H 2.214211 4.339329 4.852863 0.000000 10 H 1.079921 2.598558 4.314803 2.500023 0.000000 11 O 2.396175 3.864493 3.675828 2.015545 3.172354 12 S 3.039284 3.490555 2.493087 3.582774 3.995106 13 O 3.553742 3.509069 2.974960 4.454242 4.298577 14 C 3.581897 5.087632 4.664791 2.704705 4.254588 15 H 3.942346 5.727365 5.590812 2.514885 4.404832 16 H 4.476752 5.715826 4.991751 3.786143 5.189144 17 C 4.161080 4.324036 2.672988 4.688235 5.159263 18 H 4.855819 5.265421 3.753240 5.015078 5.796943 19 H 4.805367 4.498142 2.491761 5.612835 5.810459 11 12 13 14 15 11 O 0.000000 12 S 1.699855 0.000000 13 O 2.627339 1.454685 0.000000 14 C 3.387770 4.220936 5.566698 0.000000 15 H 3.699941 4.860693 6.140247 1.081490 0.000000 16 H 4.290861 4.866808 6.267167 1.081753 1.803845 17 C 4.086918 3.586692 4.817193 3.027130 4.107193 18 H 4.683292 4.426514 5.749492 2.821551 3.858133 19 H 4.785860 3.930012 4.970049 4.106533 5.186562 16 17 18 19 16 H 0.000000 17 C 2.826073 0.000000 18 H 2.251149 1.080712 0.000000 19 H 3.860742 1.079997 1.800449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6269950 0.9883237 0.8731461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0602448504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000650 -0.000006 -0.000582 Rot= 1.000000 0.000000 -0.000136 0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336708143883E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.06D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.87D-07 Max=6.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.50D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211550 0.000419497 0.000178396 2 6 0.000049036 0.000323225 0.000388678 3 6 0.000247038 0.000252431 0.000213827 4 6 0.000157441 0.000025278 0.000214580 5 6 -0.000159102 0.000211886 0.000293631 6 6 0.000024961 0.000362370 0.000188280 7 1 0.000049101 0.000045308 0.000020563 8 1 0.000012412 0.000032502 0.000042291 9 1 -0.000024289 0.000014498 0.000021274 10 1 0.000010168 0.000036709 0.000010334 11 8 -0.000155871 0.000334687 0.000380464 12 16 -0.001165233 0.000105308 -0.000018786 13 8 -0.000045085 -0.001359959 -0.000503758 14 6 0.000102529 -0.000346989 -0.000593657 15 1 0.000000069 -0.000030670 -0.000074371 16 1 0.000006205 -0.000070665 -0.000081753 17 6 0.000568268 -0.000275477 -0.000533266 18 1 0.000039883 -0.000047798 -0.000089882 19 1 0.000070919 -0.000032139 -0.000056845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359959 RMS 0.000325751 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027825418 at pt 48 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 = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 5.44344 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478667 -0.358134 -1.732230 2 6 0 -0.308408 0.844717 -0.865104 3 6 0 1.092712 0.938442 -0.319639 4 6 0 1.582968 -0.357179 0.216163 5 6 0 0.504013 -1.442041 0.177327 6 6 0 -0.059696 -1.525838 -1.217775 7 1 0 -0.949823 -0.235874 -2.700793 8 1 0 -0.665335 1.777037 -1.338266 9 1 0 0.815260 -2.412072 0.613503 10 1 0 -0.128467 -2.489419 -1.700470 11 8 0 -0.543142 -0.995890 1.070562 12 16 0 -1.295499 0.481036 0.694681 13 8 0 -2.681769 0.302411 0.290283 14 6 0 2.804410 -0.581832 0.700570 15 1 0 3.122863 -1.537553 1.094029 16 1 0 3.579641 0.171452 0.741374 17 6 0 1.777456 2.085367 -0.298529 18 1 0 2.775208 2.176694 0.106623 19 1 0 1.397334 3.016470 -0.692057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492563 0.000000 3 C 2.479063 1.506470 0.000000 4 C 2.836648 2.488171 1.485284 0.000000 5 C 2.405602 2.641203 2.502048 1.530548 0.000000 6 C 1.343032 2.409516 2.864851 2.473921 1.507017 7 H 1.083997 2.224600 3.349756 3.865019 3.442681 8 H 2.179222 1.104762 2.198084 3.467852 3.745245 9 H 3.375703 3.749078 3.489080 2.229314 1.108190 10 H 2.160099 3.441901 3.892070 3.339003 2.241239 11 O 2.875158 2.681369 2.889692 2.378717 1.446877 12 S 2.694684 1.881368 2.634695 3.035978 2.684050 13 O 3.062767 2.694784 3.875984 4.316079 3.633880 14 C 4.092328 3.765104 2.506385 1.333056 2.511089 15 H 4.727556 4.613787 3.500074 2.129602 2.776300 16 H 4.782158 4.260397 2.810487 2.131197 3.518664 17 C 3.621641 2.492197 1.335948 2.503750 3.780305 18 H 4.516019 3.496727 2.132078 2.802489 4.273004 19 H 3.998661 2.766950 2.133000 3.498690 4.629490 6 7 8 9 10 6 C 0.000000 7 H 2.157701 0.000000 8 H 3.360105 2.447289 0.000000 9 H 2.214619 4.340036 4.852855 0.000000 10 H 1.079913 2.598795 4.315330 2.500215 0.000000 11 O 2.398135 3.868608 3.675120 2.014878 3.175091 12 S 3.035168 3.487506 2.491907 3.582174 3.990278 13 O 3.534403 3.497989 2.982064 4.438705 4.275134 14 C 3.574115 5.077718 4.664787 2.704455 4.243307 15 H 3.933606 5.716801 5.590439 2.514104 4.391631 16 H 4.468090 5.703549 4.992257 3.785862 5.176186 17 C 4.154629 4.312433 2.672704 4.688772 5.150403 18 H 4.847623 5.251468 3.752967 5.015485 5.785285 19 H 4.799155 4.485745 2.491663 5.613588 5.801706 11 12 13 14 15 11 O 0.000000 12 S 1.699599 0.000000 13 O 2.620715 1.455057 0.000000 14 C 3.393294 4.235443 5.572108 0.000000 15 H 3.705880 4.874023 6.142087 1.081492 0.000000 16 H 4.297487 4.885183 6.279004 1.081704 1.803804 17 C 4.093132 3.606022 4.838422 3.027669 4.107906 18 H 4.691046 4.448789 5.772804 2.821894 3.858946 19 H 4.792839 3.950041 4.997019 4.106951 5.187165 16 17 18 19 16 H 0.000000 17 C 2.827073 0.000000 18 H 2.251892 1.080739 0.000000 19 H 3.861518 1.079958 1.800458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6344399 0.9856782 0.8709811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0633446386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000565 0.000008 -0.000451 Rot= 1.000000 -0.000021 -0.000144 0.000173 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338382814953E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.97D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.78D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060278 0.000304762 0.000173305 2 6 0.000040358 0.000242504 0.000303829 3 6 0.000205795 0.000183055 0.000139748 4 6 0.000156510 -0.000004367 0.000101510 5 6 -0.000081163 0.000153808 0.000188900 6 6 -0.000073479 0.000261852 0.000158887 7 1 0.000017862 0.000032774 0.000018178 8 1 0.000010813 0.000023235 0.000035362 9 1 -0.000015959 0.000010838 0.000012625 10 1 -0.000008011 0.000024537 0.000009949 11 8 0.000028469 0.000334009 0.000345794 12 16 -0.000933398 -0.000035189 -0.000024911 13 8 0.000042350 -0.000941082 -0.000529429 14 6 0.000083577 -0.000233241 -0.000414597 15 1 0.000000937 -0.000019012 -0.000051390 16 1 0.000003185 -0.000047117 -0.000054381 17 6 0.000396172 -0.000228769 -0.000319639 18 1 0.000016279 -0.000040768 -0.000063485 19 1 0.000049426 -0.000021828 -0.000030253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941082 RMS 0.000244772 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.031933885 at pt 72 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 = 0.30229 NET REACTION COORDINATE UP TO THIS POINT = 5.74573 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478007 -0.349572 -1.726952 2 6 0 -0.307183 0.851452 -0.856685 3 6 0 1.096303 0.940164 -0.316055 4 6 0 1.584665 -0.357219 0.217251 5 6 0 0.501649 -1.437998 0.182459 6 6 0 -0.062832 -1.518787 -1.212785 7 1 0 -0.946922 -0.224763 -2.696190 8 1 0 -0.662018 1.785722 -1.327559 9 1 0 0.810415 -2.409249 0.617641 10 1 0 -0.133265 -2.481678 -1.696635 11 8 0 -0.541288 -0.988271 1.078503 12 16 0 -1.303836 0.480744 0.694925 13 8 0 -2.683717 0.282258 0.276626 14 6 0 2.809398 -0.588944 0.689812 15 1 0 3.126457 -1.546965 1.078761 16 1 0 3.588820 0.160241 0.724873 17 6 0 1.789663 2.082021 -0.306448 18 1 0 2.791214 2.167853 0.090490 19 1 0 1.413304 3.014036 -0.701309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492984 0.000000 3 C 2.476389 1.506626 0.000000 4 C 2.834537 2.488637 1.485300 0.000000 5 C 2.406294 2.641138 2.501557 1.530431 0.000000 6 C 1.343057 2.409262 2.862544 2.471536 1.507273 7 H 1.083919 2.225148 3.346172 3.861944 3.443387 8 H 2.180105 1.104759 2.197681 3.467884 3.745217 9 H 3.376302 3.748977 3.488852 2.229485 1.108173 10 H 2.160011 3.441732 3.889324 3.335801 2.241289 11 O 2.877936 2.680361 2.888833 2.379003 1.446674 12 S 2.690149 1.881020 2.644582 3.045290 2.684021 13 O 3.046094 2.693750 3.882352 4.316427 3.621423 14 C 4.087185 3.765563 2.506917 1.333035 2.510778 15 H 4.722069 4.613917 3.500406 2.129510 2.775761 16 H 4.776028 4.261213 2.811486 2.131216 3.518410 17 C 3.615633 2.492754 1.335918 2.503233 3.780019 18 H 4.508695 3.497159 2.131954 2.801397 4.272322 19 H 3.992851 2.767849 2.133040 3.498354 4.629555 6 7 8 9 10 6 C 0.000000 7 H 2.157916 0.000000 8 H 3.360354 2.448749 0.000000 9 H 2.214936 4.340701 4.852798 0.000000 10 H 1.079922 2.599002 4.315844 2.500330 0.000000 11 O 2.400076 3.872439 3.674064 2.014614 3.177756 12 S 3.029451 3.482066 2.491052 3.581632 3.983182 13 O 3.511573 3.480109 2.986818 4.423739 4.247106 14 C 3.568500 5.070264 4.664713 2.704562 4.235191 15 H 3.927282 5.708842 5.590145 2.514004 4.382043 16 H 4.461862 5.694282 4.992423 3.785937 5.166949 17 C 4.149578 4.303605 2.672302 4.688750 5.143697 18 H 4.841015 5.240597 3.752559 5.015110 5.776205 19 H 4.794483 4.476610 2.491566 5.613834 5.795294 11 12 13 14 15 11 O 0.000000 12 S 1.699005 0.000000 13 O 2.616726 1.455487 0.000000 14 C 3.396710 4.250053 5.577099 0.000000 15 H 3.710053 4.887375 6.143908 1.081486 0.000000 16 H 4.301386 4.903234 6.289717 1.081668 1.803765 17 C 4.096109 3.624441 4.856980 3.027613 4.107962 18 H 4.694983 4.470024 5.793530 2.821249 3.858619 19 H 4.796522 3.968613 5.020413 4.106795 5.187126 16 17 18 19 16 H 0.000000 17 C 2.827335 0.000000 18 H 2.251471 1.080755 0.000000 19 H 3.861478 1.079914 1.800447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6423791 0.9832957 0.8689647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0840440933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000448 0.000016 -0.000330 Rot= 1.000000 -0.000039 -0.000150 0.000171 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) = -0.339578485878E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.68D-07 Max=6.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003185 0.000195199 0.000136166 2 6 0.000030018 0.000164342 0.000207887 3 6 0.000147455 0.000119933 0.000088098 4 6 0.000129427 -0.000018878 0.000042749 5 6 -0.000045954 0.000106777 0.000125820 6 6 -0.000101029 0.000170911 0.000126428 7 1 0.000003580 0.000020848 0.000013558 8 1 0.000008762 0.000014203 0.000025334 9 1 -0.000011041 0.000008528 0.000008238 10 1 -0.000013953 0.000015876 0.000009840 11 8 0.000077477 0.000278829 0.000267048 12 16 -0.000677165 -0.000065234 -0.000047384 13 8 0.000133011 -0.000618736 -0.000429806 14 6 0.000050973 -0.000153620 -0.000294444 15 1 0.000000058 -0.000011117 -0.000035856 16 1 -0.000000680 -0.000032045 -0.000037251 17 6 0.000240998 -0.000154487 -0.000155313 18 1 0.000000701 -0.000028614 -0.000038831 19 1 0.000030545 -0.000012716 -0.000012281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677165 RMS 0.000173177 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 = 0.000000045 at pt 13 Maximum DWI gradient std dev = 0.038483772 at pt 96 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 = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 6.04839 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478708 -0.341808 -1.721272 2 6 0 -0.305725 0.857835 -0.848872 3 6 0 1.099820 0.941623 -0.312614 4 6 0 1.586797 -0.357707 0.217235 5 6 0 0.499457 -1.434096 0.187570 6 6 0 -0.067661 -1.512463 -1.206975 7 1 0 -0.946656 -0.214890 -2.690634 8 1 0 -0.658300 1.793958 -1.317721 9 1 0 0.805673 -2.406435 0.622026 10 1 0 -0.141331 -2.474994 -1.691100 11 8 0 -0.537999 -0.979362 1.087399 12 16 0 -1.311837 0.480477 0.694807 13 8 0 -2.684461 0.262574 0.261016 14 6 0 2.814714 -0.596183 0.678026 15 1 0 3.130563 -1.556389 1.062518 16 1 0 3.598081 0.149090 0.707254 17 6 0 1.800212 2.079199 -0.311169 18 1 0 2.804884 2.159872 0.078918 19 1 0 1.426938 3.012491 -0.705828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493368 0.000000 3 C 2.474523 1.506702 0.000000 4 C 2.832732 2.489130 1.485310 0.000000 5 C 2.406985 2.641114 2.500932 1.530294 0.000000 6 C 1.343091 2.408989 2.861019 2.469629 1.507488 7 H 1.083857 2.225673 3.343735 3.859337 3.444091 8 H 2.180963 1.104741 2.197203 3.467883 3.745215 9 H 3.376887 3.748894 3.488490 2.229640 1.108135 10 H 2.159911 3.441530 3.887667 3.333328 2.241312 11 O 2.880733 2.679251 2.886636 2.378739 1.446649 12 S 2.684715 1.880852 2.653986 3.054948 2.683965 13 O 3.026564 2.691574 3.887279 4.316284 3.608521 14 C 4.082641 3.765996 2.507403 1.333033 2.510589 15 H 4.717153 4.614105 3.500709 2.129450 2.775465 16 H 4.770632 4.261872 2.812392 2.131250 3.518241 17 C 3.611528 2.493155 1.335900 2.502652 3.779410 18 H 4.503450 3.497425 2.131824 2.800192 4.271230 19 H 3.989227 2.768595 2.133100 3.497976 4.629310 6 7 8 9 10 6 C 0.000000 7 H 2.158141 0.000000 8 H 3.360585 2.450205 0.000000 9 H 2.215208 4.341341 4.852745 0.000000 10 H 1.079941 2.599171 4.316320 2.500414 0.000000 11 O 2.401992 3.876203 3.672925 2.014588 3.180302 12 S 3.022674 3.475357 2.490505 3.580979 3.974600 13 O 3.486172 3.458349 2.990464 4.408512 4.215750 14 C 3.563830 5.063709 4.664504 2.704883 4.228580 15 H 3.921883 5.701709 5.589798 2.514304 4.373962 16 H 4.456759 5.686190 4.992284 3.786227 5.159567 17 C 4.146257 4.297671 2.671851 4.688376 5.139501 18 H 4.836433 5.232969 3.752084 5.014277 5.770194 19 H 4.791678 4.470949 2.491476 5.613726 5.791608 11 12 13 14 15 11 O 0.000000 12 S 1.698259 0.000000 13 O 2.613927 1.455937 0.000000 14 C 3.399278 4.264727 5.581423 0.000000 15 H 3.713748 4.900914 6.145367 1.081476 0.000000 16 H 4.304077 4.921105 6.299393 1.081643 1.803731 17 C 4.096097 3.640433 4.872352 3.027439 4.107840 18 H 4.695390 4.488550 5.810835 2.820437 3.857996 19 H 4.797033 3.984189 5.039883 4.106519 5.186911 16 17 18 19 16 H 0.000000 17 C 2.827514 0.000000 18 H 2.251047 1.080760 0.000000 19 H 3.861311 1.079872 1.800422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6504258 0.9813631 0.8671680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1220524818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000348 0.000003 -0.000231 Rot= 1.000000 -0.000059 -0.000152 0.000164 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) = -0.340349873837E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.59D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010170 0.000092271 0.000082424 2 6 0.000016486 0.000087321 0.000111927 3 6 0.000085112 0.000062077 0.000053533 4 6 0.000108686 -0.000027092 0.000020950 5 6 -0.000024756 0.000067966 0.000084442 6 6 -0.000075931 0.000089291 0.000087532 7 1 0.000000055 0.000009765 0.000008125 8 1 0.000006088 0.000006049 0.000014039 9 1 -0.000007457 0.000006974 0.000006346 10 1 -0.000011079 0.000009569 0.000009035 11 8 0.000059109 0.000198099 0.000162260 12 16 -0.000448424 -0.000047932 -0.000079120 13 8 0.000185061 -0.000338734 -0.000248136 14 6 0.000007311 -0.000088993 -0.000212699 15 1 -0.000002119 -0.000004183 -0.000025455 16 1 -0.000007395 -0.000022797 -0.000026411 17 6 0.000111601 -0.000078289 -0.000031773 18 1 -0.000007338 -0.000015603 -0.000016976 19 1 0.000015158 -0.000005758 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448424 RMS 0.000107792 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.055624542 at pt 145 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 = 0.30257 NET REACTION COORDINATE UP TO THIS POINT = 6.35096 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479386 -0.336440 -1.715770 2 6 0 -0.303903 0.862917 -0.842920 3 6 0 1.102704 0.942769 -0.308753 4 6 0 1.589281 -0.358789 0.216022 5 6 0 0.497249 -1.430407 0.193640 6 6 0 -0.073033 -1.508070 -1.199857 7 1 0 -0.946549 -0.208568 -2.685334 8 1 0 -0.653850 1.800294 -1.311144 9 1 0 0.800684 -2.403273 0.628738 10 1 0 -0.150664 -2.470862 -1.682877 11 8 0 -0.534222 -0.968883 1.096939 12 16 0 -1.319227 0.481168 0.693586 13 8 0 -2.684365 0.244427 0.245018 14 6 0 2.821216 -0.604302 0.662224 15 1 0 3.136502 -1.566773 1.041453 16 1 0 3.608682 0.136889 0.683787 17 6 0 1.807244 2.077762 -0.309478 18 1 0 2.813630 2.154373 0.076976 19 1 0 1.435958 3.012756 -0.701871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493694 0.000000 3 C 2.473678 1.506736 0.000000 4 C 2.830496 2.489593 1.485328 0.000000 5 C 2.407577 2.641144 2.500188 1.530164 0.000000 6 C 1.343132 2.408793 2.860601 2.467560 1.507676 7 H 1.083811 2.226109 3.342626 3.856276 3.444697 8 H 2.181695 1.104705 2.196730 3.467783 3.745242 9 H 3.377439 3.748852 3.487994 2.229828 1.108084 10 H 2.159837 3.441380 3.887419 3.330778 2.241351 11 O 2.883457 2.677983 2.882691 2.378549 1.446681 12 S 2.679331 1.880816 2.661486 3.064803 2.683962 13 O 3.007329 2.689375 3.890531 4.316105 3.595883 14 C 4.076835 3.766239 2.507889 1.333055 2.510547 15 H 4.710694 4.614178 3.501027 2.129425 2.775435 16 H 4.763845 4.262191 2.813273 2.131309 3.518193 17 C 3.610361 2.493461 1.335884 2.502087 3.778421 18 H 4.501338 3.497581 2.131675 2.798990 4.269646 19 H 3.989192 2.769263 2.133178 3.497621 4.628695 6 7 8 9 10 6 C 0.000000 7 H 2.158327 0.000000 8 H 3.360804 2.451447 0.000000 9 H 2.215520 4.341961 4.852710 0.000000 10 H 1.079956 2.599294 4.316730 2.500639 0.000000 11 O 2.403891 3.879907 3.671719 2.014612 3.182835 12 S 3.015824 3.468677 2.490334 3.580255 3.965803 13 O 3.460919 3.436884 2.994220 4.393532 4.184401 14 C 3.558205 5.055571 4.663941 2.705544 4.220855 15 H 3.915103 5.692535 5.589152 2.515176 4.364036 16 H 4.450734 5.676305 4.991578 3.786859 5.151131 17 C 4.145649 4.295971 2.671574 4.687546 5.139028 18 H 4.834937 5.229989 3.751755 5.012836 5.768615 19 H 4.791964 4.470726 2.491702 5.613151 5.792220 11 12 13 14 15 11 O 0.000000 12 S 1.697520 0.000000 13 O 2.611705 1.456317 0.000000 14 C 3.403067 4.280479 5.586217 0.000000 15 H 3.719512 4.916156 6.147946 1.081467 0.000000 16 H 4.307794 4.939931 6.309241 1.081633 1.803702 17 C 4.091763 3.651037 4.882943 3.027509 4.107867 18 H 4.690753 4.501148 5.822721 2.820081 3.857640 19 H 4.792784 3.993406 5.053445 4.106434 5.186821 16 17 18 19 16 H 0.000000 17 C 2.828205 0.000000 18 H 2.251793 1.080754 0.000000 19 H 3.861527 1.079833 1.800390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6582258 0.9800112 0.8655282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1707949207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\Converged\SJ1815ExoDA2ndC=C-C=CTS(3)IRC.chk" B after Tr= 0.000271 -0.000062 -0.000137 Rot= 1.000000 -0.000090 -0.000152 0.000141 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) = -0.340739754002E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.56D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004342 0.000004625 0.000030312 2 6 0.000000417 0.000018792 0.000031524 3 6 0.000028445 0.000004649 0.000030486 4 6 0.000124409 -0.000036651 0.000030261 5 6 -0.000001523 0.000036561 0.000053389 6 6 -0.000028531 0.000024418 0.000043533 7 1 0.000000609 0.000000632 0.000002682 8 1 0.000002658 -0.000000115 0.000003656 9 1 -0.000003406 0.000006255 0.000004769 10 1 -0.000004270 0.000005072 0.000006772 11 8 0.000017669 0.000104837 0.000051648 12 16 -0.000242825 -0.000026779 -0.000090839 13 8 0.000182071 -0.000092238 -0.000059501 14 6 -0.000065481 -0.000022457 -0.000152371 15 1 -0.000007407 0.000004366 -0.000018313 16 1 -0.000021955 -0.000018802 -0.000018806 17 6 0.000017198 -0.000008433 0.000043528 18 1 -0.000006059 -0.000003189 0.000000407 19 1 0.000003640 -0.000001541 0.000006863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242825 RMS 0.000057517 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 = 0.000000047 at pt 37 Maximum DWI gradient std dev = 0.120133880 at pt 294 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 = 0.29908 NET REACTION COORDINATE UP TO THIS POINT = 6.65004 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000761 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04051 -6.65004 2 -0.04048 -6.35096 3 -0.04040 -6.04839 4 -0.04028 -5.74573 5 -0.04011 -5.44344 6 -0.03988 -5.14158 7 -0.03957 -4.83993 8 -0.03913 -4.53808 9 -0.03853 -4.23605 10 -0.03770 -3.93444 11 -0.03654 -3.63328 12 -0.03490 -3.33157 13 -0.03265 -3.02958 14 -0.02970 -2.72750 15 -0.02597 -2.42496 16 -0.02157 -2.12203 17 -0.01679 -1.81894 18 -0.01203 -1.51578 19 -0.00772 -1.21260 20 -0.00422 -0.90943 21 -0.00177 -0.60626 22 -0.00040 -0.30313 23 0.00000 0.00000 24 -0.00031 0.30298 25 -0.00109 0.60604 26 -0.00213 0.90915 27 -0.00330 1.21229 28 -0.00450 1.51545 29 -0.00569 1.81862 30 -0.00683 2.12181 31 -0.00791 2.42500 32 -0.00891 2.72820 33 -0.00984 3.03140 34 -0.01070 3.33461 35 -0.01150 3.63781 36 -0.01222 3.94101 37 -0.01288 4.24420 38 -0.01349 4.54738 39 -0.01404 4.85056 40 -0.01455 5.15374 41 -0.01501 5.45691 42 -0.01543 5.76008 43 -0.01582 6.06325 44 -0.01618 6.36643 45 -0.01650 6.66961 46 -0.01680 6.97280 47 -0.01707 7.27599 48 -0.01732 7.57919 49 -0.01754 7.88238 50 -0.01775 8.18558 51 -0.01795 8.48878 52 -0.01812 8.79197 53 -0.01829 9.09516 54 -0.01844 9.39835 55 -0.01858 9.70154 56 -0.01871 10.00472 57 -0.01883 10.30790 58 -0.01894 10.61108 59 -0.01905 10.91426 60 -0.01915 11.21745 61 -0.01924 11.52063 62 -0.01933 11.82382 63 -0.01942 12.12701 64 -0.01949 12.43020 65 -0.01957 12.73339 66 -0.01963 13.03658 67 -0.01970 13.33976 68 -0.01975 13.64294 69 -0.01981 13.94612 70 -0.01986 14.24929 71 -0.01990 14.55246 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 72 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479386 -0.336440 -1.715770 2 6 0 -0.303903 0.862917 -0.842920 3 6 0 1.102704 0.942769 -0.308753 4 6 0 1.589281 -0.358789 0.216022 5 6 0 0.497249 -1.430407 0.193640 6 6 0 -0.073033 -1.508070 -1.199857 7 1 0 -0.946549 -0.208568 -2.685334 8 1 0 -0.653850 1.800294 -1.311144 9 1 0 0.800684 -2.403273 0.628738 10 1 0 -0.150664 -2.470862 -1.682877 11 8 0 -0.534222 -0.968883 1.096939 12 16 0 -1.319227 0.481168 0.693586 13 8 0 -2.684365 0.244427 0.245018 14 6 0 2.821216 -0.604302 0.662224 15 1 0 3.136502 -1.566773 1.041453 16 1 0 3.608682 0.136889 0.683787 17 6 0 1.807244 2.077762 -0.309478 18 1 0 2.813630 2.154373 0.076976 19 1 0 1.435958 3.012756 -0.701871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493694 0.000000 3 C 2.473678 1.506736 0.000000 4 C 2.830496 2.489593 1.485328 0.000000 5 C 2.407577 2.641144 2.500188 1.530164 0.000000 6 C 1.343132 2.408793 2.860601 2.467560 1.507676 7 H 1.083811 2.226109 3.342626 3.856276 3.444697 8 H 2.181695 1.104705 2.196730 3.467783 3.745242 9 H 3.377439 3.748852 3.487994 2.229828 1.108084 10 H 2.159837 3.441380 3.887419 3.330778 2.241351 11 O 2.883457 2.677983 2.882691 2.378549 1.446681 12 S 2.679331 1.880816 2.661486 3.064803 2.683962 13 O 3.007329 2.689375 3.890531 4.316105 3.595883 14 C 4.076835 3.766239 2.507889 1.333055 2.510547 15 H 4.710694 4.614178 3.501027 2.129425 2.775435 16 H 4.763845 4.262191 2.813273 2.131309 3.518193 17 C 3.610361 2.493461 1.335884 2.502087 3.778421 18 H 4.501338 3.497581 2.131675 2.798990 4.269646 19 H 3.989192 2.769263 2.133178 3.497621 4.628695 6 7 8 9 10 6 C 0.000000 7 H 2.158327 0.000000 8 H 3.360804 2.451447 0.000000 9 H 2.215520 4.341961 4.852710 0.000000 10 H 1.079956 2.599294 4.316730 2.500639 0.000000 11 O 2.403891 3.879907 3.671719 2.014612 3.182835 12 S 3.015824 3.468677 2.490334 3.580255 3.965803 13 O 3.460919 3.436884 2.994220 4.393532 4.184401 14 C 3.558205 5.055571 4.663941 2.705544 4.220855 15 H 3.915103 5.692535 5.589152 2.515176 4.364036 16 H 4.450734 5.676305 4.991578 3.786859 5.151131 17 C 4.145649 4.295971 2.671574 4.687546 5.139028 18 H 4.834937 5.229989 3.751755 5.012836 5.768615 19 H 4.791964 4.470726 2.491702 5.613151 5.792220 11 12 13 14 15 11 O 0.000000 12 S 1.697520 0.000000 13 O 2.611705 1.456317 0.000000 14 C 3.403067 4.280479 5.586217 0.000000 15 H 3.719512 4.916156 6.147946 1.081467 0.000000 16 H 4.307794 4.939931 6.309241 1.081633 1.803702 17 C 4.091763 3.651037 4.882943 3.027509 4.107867 18 H 4.690753 4.501148 5.822721 2.820081 3.857640 19 H 4.792784 3.993406 5.053445 4.106434 5.186821 16 17 18 19 16 H 0.000000 17 C 2.828205 0.000000 18 H 2.251793 1.080754 0.000000 19 H 3.861527 1.079833 1.800390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6582258 0.9800112 0.8655282 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17451 -1.11418 -1.04111 -1.01077 -0.99243 Alpha occ. eigenvalues -- -0.90444 -0.86748 -0.80190 -0.78409 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64033 -0.61318 -0.60093 -0.56076 Alpha occ. eigenvalues -- -0.54953 -0.53106 -0.52514 -0.50995 -0.48445 Alpha occ. eigenvalues -- -0.47806 -0.47420 -0.45594 -0.43667 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36643 -0.32417 Alpha virt. eigenvalues -- -0.01186 -0.00303 0.01392 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05547 0.11175 0.11468 0.12638 0.13105 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19449 Alpha virt. eigenvalues -- 0.19802 0.20258 0.20493 0.20564 0.20890 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21572 0.21763 0.22617 Alpha virt. eigenvalues -- 0.22678 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422865 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909963 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.048581 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838057 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269161 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.845675 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818444 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850798 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830767 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572922 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812821 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.659083 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319930 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840983 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840695 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384101 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834990 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838121 Mulliken charges: 1 1 C -0.062045 2 C -0.422865 3 C 0.090037 4 C -0.048581 5 C 0.161943 6 C -0.269161 7 H 0.154325 8 H 0.181556 9 H 0.149202 10 H 0.169233 11 O -0.572922 12 S 1.187179 13 O -0.659083 14 C -0.319930 15 H 0.159017 16 H 0.159305 17 C -0.384101 18 H 0.165010 19 H 0.161879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092280 2 C -0.241309 3 C 0.090037 4 C -0.048581 5 C 0.311145 6 C -0.099928 11 O -0.572922 12 S 1.187179 13 O -0.659083 14 C -0.001607 17 C -0.057212 APT charges: 1 1 C -0.062045 2 C -0.422865 3 C 0.090037 4 C -0.048581 5 C 0.161943 6 C -0.269161 7 H 0.154325 8 H 0.181556 9 H 0.149202 10 H 0.169233 11 O -0.572922 12 S 1.187179 13 O -0.659083 14 C -0.319930 15 H 0.159017 16 H 0.159305 17 C -0.384101 18 H 0.165010 19 H 0.161879 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092280 2 C -0.241309 3 C 0.090037 4 C -0.048581 5 C 0.311145 6 C -0.099928 11 O -0.572922 12 S 1.187179 13 O -0.659083 14 C -0.001607 17 C -0.057212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6284 Y= 1.2173 Z= -0.7276 Tot= 3.8957 N-N= 3.511707949207D+02 E-N=-6.303118236474D+02 KE=-3.450130999340D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.958 -7.422 81.683 8.994 -12.602 47.004 This type of calculation cannot be archived. THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 4 minutes 2.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 12:56:00 2018.