Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_ 2nd_endo_IRC_ex3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.67728 2.3673 0. C -0.79685 3.54478 -0.23267 C -1.30501 4.83513 0.30664 C -2.5619 4.74333 1.07851 C -2.92862 3.54584 1.67683 C -2.47838 2.3228 1.13323 H -1.4725 1.4679 -0.58362 H -2.97947 5.684 1.44265 H -3.66252 3.53401 2.48531 H -2.87204 1.38247 1.50603 C -0.68035 6.00789 0.12288 C 0.37411 3.40703 -0.86916 H 0.24076 6.11523 -0.42932 H -1.0417 6.94282 0.52312 H 1.06113 4.22442 -1.0389 H 0.73061 2.46602 -1.26363 S -3.75543 4.29336 -0.84139 O -5.11675 4.40696 -0.41968 O -3.00945 3.08324 -1.2212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677282 2.367304 0.000000 2 6 0 -0.796847 3.544785 -0.232672 3 6 0 -1.305013 4.835126 0.306638 4 6 0 -2.561897 4.743334 1.078507 5 6 0 -2.928619 3.545843 1.676825 6 6 0 -2.478377 2.322799 1.133230 7 1 0 -1.472496 1.467897 -0.583619 8 1 0 -2.979468 5.684003 1.442652 9 1 0 -3.662516 3.534006 2.485307 10 1 0 -2.872043 1.382473 1.506030 11 6 0 -0.680354 6.007888 0.122875 12 6 0 0.374112 3.407032 -0.869159 13 1 0 0.240761 6.115232 -0.429318 14 1 0 -1.041703 6.942816 0.523115 15 1 0 1.061130 4.224425 -1.038895 16 1 0 0.730609 2.466025 -1.263634 17 16 0 -3.755433 4.293359 -0.841389 18 8 0 -5.116754 4.406963 -0.419675 19 8 0 -3.009449 3.083245 -1.221197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488544 0.000000 3 C 2.514509 1.487974 0.000000 4 C 2.755220 2.504219 1.477824 0.000000 5 C 2.401362 2.861928 2.485108 1.387968 0.000000 6 C 1.388504 2.487264 2.893411 2.422594 1.412108 7 H 1.091550 2.212042 3.486953 3.831181 3.398200 8 H 3.844142 3.485226 2.194292 1.091708 2.151546 9 H 3.388082 3.949631 3.463717 2.157063 1.091965 10 H 2.159970 3.464840 3.976800 3.402110 2.170839 11 C 3.776614 2.491357 1.341394 2.460190 3.678467 12 C 2.458595 1.339864 2.498282 3.768190 4.172450 13 H 4.232041 2.778938 2.137690 3.465621 4.591576 14 H 4.648970 3.489668 2.135076 2.730782 4.053508 15 H 3.468011 2.136348 2.789632 4.228355 4.873777 16 H 2.721113 2.135352 3.496019 4.638141 4.816872 17 S 2.955729 3.111934 2.759717 2.304996 2.753871 18 O 4.020734 4.409072 3.903873 2.980770 3.150361 19 O 1.943853 2.466943 2.882441 2.871382 2.935824 6 7 8 9 10 6 C 0.000000 7 H 2.165693 0.000000 8 H 3.412408 4.914498 0.000000 9 H 2.167330 4.299221 2.485190 0.000000 10 H 1.085433 2.516478 4.303338 2.492574 0.000000 11 C 4.222983 4.662418 2.670700 4.538113 5.301989 12 C 3.649906 2.692905 4.666430 5.250041 4.503097 13 H 4.921160 4.955480 3.749681 5.513015 5.986161 14 H 4.876559 5.602248 2.486984 4.726399 5.935797 15 H 4.567540 3.771602 4.961338 5.933760 5.479342 16 H 4.007875 2.512439 5.607498 5.873218 4.671641 17 S 3.068077 3.641632 2.784395 3.413526 3.842397 18 O 3.703551 4.684613 3.109194 3.363894 4.230202 19 O 2.530542 2.319069 3.723027 3.790495 3.217029 11 12 13 14 15 11 C 0.000000 12 C 2.976656 0.000000 13 H 1.079302 2.746924 0.000000 14 H 1.079285 4.055210 1.799094 0.000000 15 H 2.750130 1.081173 2.149358 3.775107 0.000000 16 H 4.056848 1.080831 3.775281 5.135681 1.803253 17 S 3.650414 4.223682 4.411189 4.030611 4.821104 18 O 4.747522 5.599242 5.623277 4.891364 6.211522 19 O 3.973003 3.417200 4.514851 4.670218 4.231446 16 17 18 19 16 H 0.000000 17 S 4.862305 0.000000 18 O 6.218614 1.429665 0.000000 19 O 3.790883 1.471435 2.614460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5591327 0.9420639 0.8588601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7594266854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644067729064E-02 A.U. after 20 cycles NFock= 19 Conv=0.97D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-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 -- -1.17075 -1.10937 -1.07011 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85085 -0.77491 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52119 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16323 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26999 0.28012 Alpha virt. eigenvalues -- 0.28580 0.29141 0.32248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877238 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.007995 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900574 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.349560 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996990 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353733 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854867 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828609 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853431 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827425 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400740 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.327641 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838681 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839668 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841804 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810151 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628664 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624127 Mulliken charges: 1 1 C 0.122762 2 C -0.007995 3 C 0.099426 4 C -0.349560 5 C 0.003010 6 C -0.353733 7 H 0.145133 8 H 0.171391 9 H 0.146569 10 H 0.172575 11 C -0.400740 12 C -0.327641 13 H 0.161900 14 H 0.161319 15 H 0.160332 16 H 0.158196 17 S 1.189849 18 O -0.628664 19 O -0.624127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267895 2 C -0.007995 3 C 0.099426 4 C -0.178168 5 C 0.149579 6 C -0.181159 11 C -0.077521 12 C -0.009114 17 S 1.189849 18 O -0.628664 19 O -0.624127 APT charges: 1 1 C 0.122762 2 C -0.007995 3 C 0.099426 4 C -0.349560 5 C 0.003010 6 C -0.353733 7 H 0.145133 8 H 0.171391 9 H 0.146569 10 H 0.172575 11 C -0.400740 12 C -0.327641 13 H 0.161900 14 H 0.161319 15 H 0.160332 16 H 0.158196 17 S 1.189849 18 O -0.628664 19 O -0.624127 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.267895 2 C -0.007995 3 C 0.099426 4 C -0.178168 5 C 0.149579 6 C -0.181159 11 C -0.077521 12 C -0.009114 17 S 1.189849 18 O -0.628664 19 O -0.624127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4720 Y= 0.3412 Z= 0.0834 Tot= 2.4968 N-N= 3.477594266854D+02 E-N=-6.237463503817D+02 KE=-3.449014129151D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.268 -15.567 98.073 -20.923 3.370 65.961 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032405 -0.000005891 0.000006511 2 6 -0.000021241 -0.000005038 0.000017768 3 6 0.000012151 -0.000000084 -0.000014816 4 6 -0.000015194 0.000037526 -0.000001691 5 6 -0.000005167 -0.000051182 0.000028074 6 6 0.000004553 0.000010279 0.000002637 7 1 -0.000005944 0.000010944 -0.000003131 8 1 0.000004567 0.000007164 0.000008858 9 1 -0.000002890 -0.000002525 -0.000000839 10 1 -0.000007460 -0.000000454 -0.000004628 11 6 -0.000001607 -0.000000155 -0.000001928 12 6 -0.000001415 0.000001171 -0.000006472 13 1 0.000000124 0.000000201 -0.000000364 14 1 -0.000000115 0.000000263 -0.000000135 15 1 0.000000072 -0.000000033 -0.000000558 16 1 0.000000185 -0.000000030 -0.000000140 17 16 0.000004614 0.000022928 -0.000055482 18 8 0.000008463 0.000001624 0.000024072 19 8 -0.000006100 -0.000026709 0.000002266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055482 RMS 0.000015097 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 0.3032 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 0.713161 -1.542216 0.051164 2 6 0 1.611440 -0.372352 -0.163948 3 6 0 1.103406 0.917477 0.376519 4 6 0 -0.163236 0.824047 1.132399 5 6 0 -0.519503 -0.377289 1.746907 6 6 0 -0.072875 -1.592986 1.205864 7 1 0 0.921640 -2.445696 -0.525732 8 1 0 -0.576314 1.763007 1.506052 9 1 0 -1.243641 -0.381835 2.564294 10 1 0 -0.450149 -2.537997 1.582950 11 6 0 1.729255 2.089683 0.194622 12 6 0 2.783340 -0.512791 -0.797203 13 1 0 2.652334 2.196677 -0.354101 14 1 0 1.366820 3.024706 0.593532 15 1 0 3.474150 0.303013 -0.960868 16 1 0 3.137728 -1.453435 -1.194477 17 16 0 -1.341857 0.376851 -0.764836 18 8 0 -2.706705 0.486214 -0.348027 19 8 0 -0.586412 -0.844059 -1.136149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490557 0.000000 3 C 2.511620 1.487906 0.000000 4 C 2.745239 2.502272 1.477994 0.000000 5 C 2.398345 2.862221 2.487612 1.395619 0.000000 6 C 1.397770 2.490632 2.893765 2.419837 1.403611 7 H 1.092039 2.214828 3.486837 3.823293 3.394125 8 H 3.834572 3.483523 2.193678 1.091740 2.154555 9 H 3.389894 3.949036 3.461676 2.161423 1.092025 10 H 2.165927 3.462921 3.976092 3.404211 2.168029 11 C 3.774085 2.490797 1.341209 2.462272 3.681365 12 C 2.462739 1.339434 2.499094 3.767335 4.171286 13 H 4.231306 2.778404 2.137601 3.467165 4.593483 14 H 4.645235 3.489072 2.134689 2.733926 4.057346 15 H 3.471619 2.135623 2.790448 4.228927 4.872793 16 H 2.727275 2.135482 3.496816 4.636554 4.815097 17 S 2.927759 3.105533 2.752141 2.277856 2.748426 18 O 3.996168 4.406518 3.902294 2.962267 3.149324 19 O 1.893679 2.449129 2.871700 2.847449 2.921363 6 7 8 9 10 6 C 0.000000 7 H 2.171313 0.000000 8 H 3.406796 4.907667 0.000000 9 H 2.164004 4.300724 2.483053 0.000000 10 H 1.085162 2.517313 4.303542 2.498339 0.000000 11 C 4.222835 4.662705 2.672492 4.534519 5.300253 12 C 3.651994 2.697359 4.665996 5.247227 4.496892 13 H 4.921565 4.957457 3.751321 5.508573 5.982868 14 H 4.875526 5.601449 2.490049 4.722598 5.934980 15 H 4.568471 3.776248 4.962211 5.929025 5.471971 16 H 4.011119 2.518500 5.606466 5.871378 4.665108 17 S 3.061736 3.625929 2.768468 3.415897 3.847542 18 O 3.697933 4.668250 3.099415 3.372784 4.238699 19 O 2.511898 2.282995 3.711890 3.786671 3.206476 11 12 13 14 15 11 C 0.000000 12 C 2.977865 0.000000 13 H 1.079175 2.748585 0.000000 14 H 1.079239 4.056422 1.798941 0.000000 15 H 2.751728 1.081453 2.151630 3.776853 0.000000 16 H 4.057964 1.080846 3.776924 5.136812 1.803569 17 S 3.645008 4.220161 4.408405 4.024081 4.820560 18 O 4.747981 5.598246 5.625391 4.891225 6.213864 19 O 3.967381 3.402918 4.510782 4.666290 4.223110 16 17 18 19 16 H 0.000000 17 S 4.858108 0.000000 18 O 6.215795 1.431258 0.000000 19 O 3.774116 1.482968 2.624197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5653716 0.9461772 0.8607765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0967267668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 4.552374 -7.405194 0.133305 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) = 0.604261923246E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.64D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-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=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.82D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003592357 0.002002119 -0.004329500 2 6 0.000023713 0.000192368 -0.000268909 3 6 -0.000035074 0.000188927 -0.000090029 4 6 -0.001974713 0.000203396 -0.003531321 5 6 -0.000079478 -0.001410240 0.000085392 6 6 -0.000988723 0.000643542 0.000832985 7 1 -0.000144997 0.000034287 -0.000137796 8 1 -0.000052926 -0.000036681 -0.000065401 9 1 0.000226425 0.000056371 0.000105875 10 1 0.000264771 0.000021888 0.000082601 11 6 0.000088038 0.000054906 0.000176123 12 6 0.000002585 -0.000188829 0.000223908 13 1 0.000034041 0.000001672 0.000058704 14 1 -0.000006867 0.000009481 -0.000003089 15 1 0.000044150 -0.000052519 0.000097244 16 1 -0.000027223 -0.000006643 -0.000015935 17 16 0.001921034 0.001772076 0.003061033 18 8 0.000219041 -0.000488521 0.000299213 19 8 0.004078558 -0.002997601 0.003418903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329500 RMS 0.001392575 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 = 0.000005730 at pt 43 Maximum DWI gradient std dev = 0.038005019 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.30311 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694698 -1.532568 0.031062 2 6 0 1.611463 -0.371064 -0.165150 3 6 0 1.103284 0.918277 0.376284 4 6 0 -0.173204 0.823667 1.115583 5 6 0 -0.519590 -0.382647 1.746831 6 6 0 -0.076885 -1.589984 1.208646 7 1 0 0.910745 -2.442038 -0.534957 8 1 0 -0.580058 1.760551 1.501277 9 1 0 -1.232829 -0.378660 2.573547 10 1 0 -0.435880 -2.540096 1.589552 11 6 0 1.729783 2.090042 0.195358 12 6 0 2.783618 -0.513702 -0.796281 13 1 0 2.654285 2.196838 -0.350764 14 1 0 1.366329 3.025176 0.592992 15 1 0 3.477362 0.300858 -0.955284 16 1 0 3.136276 -1.453986 -1.195978 17 16 0 -1.337943 0.379698 -0.759422 18 8 0 -2.706124 0.484472 -0.346815 19 8 0 -0.571804 -0.854358 -1.123233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492665 0.000000 3 C 2.508538 1.487883 0.000000 4 C 2.735194 2.500539 1.478153 0.000000 5 C 2.395972 2.863074 2.490888 1.404866 0.000000 6 C 1.409021 2.494715 2.894305 2.417364 1.394021 7 H 1.092789 2.217362 3.486997 3.816288 3.390208 8 H 3.825071 3.481885 2.192869 1.091807 2.158066 9 H 3.392801 3.948483 3.459399 2.166577 1.091872 10 H 2.173064 3.460533 3.975096 3.407131 2.164794 11 C 3.771167 2.490182 1.340995 2.464119 3.685232 12 C 2.467016 1.338887 2.499799 3.766507 4.170825 13 H 4.230159 2.777778 2.137503 3.468496 4.596426 14 H 4.641108 3.488455 2.134287 2.736770 4.062178 15 H 3.475276 2.134799 2.791151 4.229474 4.872805 16 H 2.733698 2.135504 3.497526 4.635048 4.813860 17 S 2.900562 3.100935 2.745812 2.251525 2.744481 18 O 3.972006 4.405281 3.901621 2.944374 3.148996 19 O 1.842930 2.432725 2.862989 2.826118 2.909038 6 7 8 9 10 6 C 0.000000 7 H 2.177512 0.000000 8 H 3.400721 4.902091 0.000000 9 H 2.160201 4.302934 2.480343 0.000000 10 H 1.084748 2.517251 4.303968 2.505031 0.000000 11 C 4.222960 4.663039 2.673827 4.530711 5.298306 12 C 3.655214 2.700818 4.665331 5.244600 4.490393 13 H 4.922507 4.959136 3.752516 5.504039 5.979338 14 H 4.874587 5.600916 2.492525 4.718509 5.934083 15 H 4.570618 3.779904 4.962665 5.924550 5.464491 16 H 4.015609 2.523129 5.605316 5.869815 4.658230 17 S 3.056666 3.615132 2.755341 3.419772 3.854425 18 O 3.692658 4.656350 3.092568 3.382915 4.248709 19 O 2.494744 2.250499 3.704844 3.785423 3.196777 11 12 13 14 15 11 C 0.000000 12 C 2.978825 0.000000 13 H 1.079054 2.749953 0.000000 14 H 1.079207 4.057394 1.798791 0.000000 15 H 2.753033 1.081698 2.153519 3.778297 0.000000 16 H 4.058838 1.080860 3.778256 5.137705 1.803815 17 S 3.639755 4.217438 4.405324 4.017544 4.819931 18 O 4.748586 5.597824 5.627272 4.891143 6.216063 19 O 3.963013 3.388480 4.507122 4.663965 4.214080 16 17 18 19 16 H 0.000000 17 S 4.855060 0.000000 18 O 6.213882 1.432878 0.000000 19 O 3.756953 1.497406 2.636401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706472 0.9497714 0.8623808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3819112578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000145 0.000001 0.000103 Rot= 1.000000 -0.000002 -0.000039 -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) = 0.468697920053E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-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=7.88D-09 Max=8.26D-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 -0.008459699 0.004525400 -0.009496575 2 6 0.000097240 0.000512911 -0.000545570 3 6 -0.000006935 0.000370922 -0.000112415 4 6 -0.004554556 0.000005661 -0.007831405 5 6 -0.000182252 -0.002529971 0.000170255 6 6 -0.001943601 0.001222591 0.001448004 7 1 -0.000368079 0.000123800 -0.000307090 8 1 -0.000143113 -0.000107949 -0.000187240 9 1 0.000487417 0.000136509 0.000312133 10 1 0.000605088 -0.000019361 0.000233331 11 6 0.000210381 0.000142612 0.000361781 12 6 0.000098512 -0.000400611 0.000453764 13 1 0.000080421 0.000003403 0.000124900 14 1 -0.000020481 0.000023553 -0.000020006 15 1 0.000114681 -0.000096798 0.000211611 16 1 -0.000059950 -0.000015022 -0.000050963 17 16 0.004507654 0.003895819 0.006828721 18 8 0.000357147 -0.001066326 0.000716841 19 8 0.009180126 -0.006727142 0.007689922 ------------------------------------------------------------------- Cartesian Forces: Max 0.009496575 RMS 0.003115282 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 = 0.000004637 at pt 69 Maximum DWI gradient std dev = 0.012333048 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.60620 # 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 0.676345 -1.522819 0.010854 2 6 0 1.611709 -0.369896 -0.166162 3 6 0 1.103333 0.918996 0.376149 4 6 0 -0.183027 0.823411 1.098841 5 6 0 -0.519834 -0.387984 1.747076 6 6 0 -0.080941 -1.587157 1.211615 7 1 0 0.901468 -2.438871 -0.542713 8 1 0 -0.583567 1.758088 1.496731 9 1 0 -1.221421 -0.375137 2.583219 10 1 0 -0.420762 -2.542252 1.596349 11 6 0 1.730265 2.090375 0.196081 12 6 0 2.783932 -0.514547 -0.795382 13 1 0 2.656151 2.196968 -0.347610 14 1 0 1.365788 3.025670 0.592369 15 1 0 3.480433 0.298766 -0.950114 16 1 0 3.134893 -1.454479 -1.197409 17 16 0 -1.334286 0.382881 -0.753989 18 8 0 -2.705722 0.482797 -0.345586 19 8 0 -0.557025 -0.865323 -1.111025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495150 0.000000 3 C 2.505638 1.487880 0.000000 4 C 2.725258 2.499058 1.478561 0.000000 5 C 2.394402 2.864312 2.494456 1.414612 0.000000 6 C 1.421073 2.499012 2.895049 2.415363 1.384688 7 H 1.093740 2.219660 3.487165 3.809634 3.386645 8 H 3.815699 3.480340 2.192125 1.091957 2.161565 9 H 3.396432 3.947879 3.456938 2.172132 1.091570 10 H 2.180981 3.457820 3.973914 3.410531 2.161805 11 C 3.768320 2.489620 1.340746 2.465940 3.689282 12 C 2.471549 1.338263 2.500388 3.765774 4.170729 13 H 4.229060 2.777152 2.137355 3.469843 4.599627 14 H 4.637051 3.487938 2.133942 2.739577 4.067180 15 H 3.479158 2.133968 2.791820 4.230178 4.873253 16 H 2.740261 2.135388 3.498100 4.633588 4.812944 17 S 2.873903 3.096950 2.739821 2.225409 2.740966 18 O 3.948154 4.404485 3.901291 2.926837 3.148904 19 O 1.792238 2.416944 2.855217 2.806280 2.897926 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.394788 4.896848 0.000000 9 H 2.156614 4.305473 2.477492 0.000000 10 H 1.084299 2.516857 4.304574 2.512240 0.000000 11 C 4.223272 4.663345 2.675056 4.526547 5.296122 12 C 3.658692 2.703800 4.664622 5.241873 4.483529 13 H 4.923663 4.960643 3.753663 5.499186 5.975498 14 H 4.873875 5.600465 2.494919 4.714088 5.933084 15 H 4.573091 3.783079 4.963141 5.919967 5.456663 16 H 4.020273 2.527022 5.604099 5.868185 4.650916 17 S 3.052134 3.606316 2.742356 3.424075 3.861997 18 O 3.687689 4.646162 3.086105 3.393685 4.259468 19 O 2.478378 2.219512 3.699105 3.785385 3.187559 11 12 13 14 15 11 C 0.000000 12 C 2.979737 0.000000 13 H 1.078993 2.751207 0.000000 14 H 1.079196 4.058339 1.798706 0.000000 15 H 2.754399 1.081911 2.155371 3.779812 0.000000 16 H 4.059653 1.080866 3.779473 5.138557 1.804001 17 S 3.634508 4.215070 4.402232 4.010912 4.819446 18 O 4.749284 5.597617 5.629216 4.891130 6.218347 19 O 3.959340 3.374117 4.503879 4.662465 4.205004 16 17 18 19 16 H 0.000000 17 S 4.852430 0.000000 18 O 6.212200 1.434438 0.000000 19 O 3.739629 1.513150 2.649570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5754692 0.9531328 0.8638126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6452463130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -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) = 0.223928450851E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-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=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-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= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=8.46D-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 -0.013578773 0.007238791 -0.014889088 2 6 0.000245302 0.000801565 -0.000714648 3 6 0.000101654 0.000521544 -0.000127130 4 6 -0.007312999 -0.000200246 -0.012355474 5 6 -0.000348301 -0.003656848 0.000416456 6 6 -0.002885705 0.001750455 0.002073422 7 1 -0.000532701 0.000200820 -0.000427239 8 1 -0.000225721 -0.000165666 -0.000291507 9 1 0.000785573 0.000235460 0.000560495 10 1 0.000996606 -0.000071457 0.000393317 11 6 0.000319083 0.000228242 0.000562918 12 6 0.000225048 -0.000600369 0.000686624 13 1 0.000126041 0.000003874 0.000194006 14 1 -0.000037749 0.000039104 -0.000042054 15 1 0.000182219 -0.000145749 0.000317948 16 1 -0.000091906 -0.000022325 -0.000084818 17 16 0.007044904 0.006672411 0.010777000 18 8 0.000397932 -0.001667230 0.001239937 19 8 0.014589492 -0.011162377 0.011709835 ------------------------------------------------------------------- Cartesian Forces: Max 0.014889088 RMS 0.004936885 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 = 0.000002549 at pt 17 Maximum DWI gradient std dev = 0.006573075 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.90933 # 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 0.657981 -1.512998 -0.009255 2 6 0 1.612070 -0.368808 -0.167041 3 6 0 1.103489 0.919653 0.376001 4 6 0 -0.192942 0.823108 1.082110 5 6 0 -0.520221 -0.393006 1.747612 6 6 0 -0.084836 -1.584617 1.214457 7 1 0 0.893347 -2.435873 -0.549401 8 1 0 -0.587194 1.755621 1.492037 9 1 0 -1.209262 -0.371266 2.593373 10 1 0 -0.404758 -2.544431 1.603180 11 6 0 1.730695 2.090696 0.196845 12 6 0 2.784269 -0.515358 -0.794459 13 1 0 2.658071 2.197023 -0.344384 14 1 0 1.365143 3.026232 0.591602 15 1 0 3.483486 0.296601 -0.945105 16 1 0 3.133463 -1.454936 -1.198825 17 16 0 -1.330712 0.386389 -0.748521 18 8 0 -2.705389 0.481097 -0.344275 19 8 0 -0.542254 -0.876870 -1.099391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498117 0.000000 3 C 2.502937 1.487844 0.000000 4 C 2.715242 2.497821 1.479406 0.000000 5 C 2.393559 2.865859 2.498164 1.424408 0.000000 6 C 1.433311 2.503242 2.895944 2.413782 1.376136 7 H 1.094921 2.221603 3.487131 3.803000 3.383452 8 H 3.806339 3.478865 2.191527 1.092271 2.164810 9 H 3.400562 3.947126 3.454276 2.177924 1.091129 10 H 2.189341 3.454651 3.972487 3.414191 2.159357 11 C 3.765608 2.489105 1.340458 2.467965 3.693274 12 C 2.476475 1.337602 2.500851 3.765207 4.170941 13 H 4.228112 2.776519 2.137137 3.471426 4.602851 14 H 4.633111 3.487522 2.133688 2.742623 4.072118 15 H 3.483380 2.133155 2.792472 4.231185 4.874008 16 H 2.747082 2.135156 3.498506 4.632183 4.812338 17 S 2.847646 3.093284 2.733908 2.199194 2.737705 18 O 3.924400 4.403884 3.901112 2.909284 3.148809 19 O 1.741729 2.401773 2.848288 2.787632 2.887912 6 7 8 9 10 6 C 0.000000 7 H 2.189218 0.000000 8 H 3.389189 4.891635 0.000000 9 H 2.153593 4.308201 2.474582 0.000000 10 H 1.083835 2.516042 4.305355 2.519991 0.000000 11 C 4.223697 4.663460 2.676267 4.521941 5.293614 12 C 3.662079 2.706292 4.663923 5.238936 4.476126 13 H 4.924868 4.961855 3.754867 5.493887 5.971207 14 H 4.873430 5.599917 2.497370 4.709314 5.931958 15 H 4.575545 3.785738 4.963752 5.915129 5.448271 16 H 4.024699 2.530239 5.602831 5.866376 4.642978 17 S 3.048009 3.598785 2.729051 3.428855 3.870090 18 O 3.682950 4.636992 3.079481 3.405098 4.270750 19 O 2.462525 2.189505 3.694256 3.786428 3.178609 11 12 13 14 15 11 C 0.000000 12 C 2.980641 0.000000 13 H 1.079010 2.752363 0.000000 14 H 1.079207 4.059303 1.798700 0.000000 15 H 2.755922 1.082070 2.157261 3.781498 0.000000 16 H 4.060439 1.080859 3.780591 5.139402 1.804099 17 S 3.629131 4.212876 4.399103 4.004039 4.819046 18 O 4.749995 5.597493 5.631261 4.891094 6.220707 19 O 3.956384 3.359974 4.501215 4.661740 4.196119 16 17 18 19 16 H 0.000000 17 S 4.849960 0.000000 18 O 6.210529 1.436009 0.000000 19 O 3.722223 1.529901 2.663349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5799535 0.9563514 0.8651229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8953073346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000205 -0.000001 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) = -0.125497405827E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-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=5.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017998604 0.009589283 -0.019416961 2 6 0.000370209 0.001017692 -0.000832768 3 6 0.000200505 0.000624243 -0.000211710 4 6 -0.009857752 -0.000445861 -0.016360720 5 6 -0.000557858 -0.004369768 0.000752608 6 6 -0.003555757 0.002035100 0.002452494 7 1 -0.000628537 0.000262166 -0.000493548 8 1 -0.000321551 -0.000215653 -0.000415251 9 1 0.001087186 0.000342273 0.000802425 10 1 0.001386946 -0.000114189 0.000528468 11 6 0.000381383 0.000305475 0.000799870 12 6 0.000344765 -0.000787199 0.000939818 13 1 0.000172952 -0.000001168 0.000274082 14 1 -0.000059784 0.000055892 -0.000069767 15 1 0.000248312 -0.000198200 0.000417537 16 1 -0.000126926 -0.000030306 -0.000115106 17 16 0.009332122 0.009619252 0.014434784 18 8 0.000457551 -0.002288987 0.001759074 19 8 0.019124837 -0.015400044 0.014754669 ------------------------------------------------------------------- Cartesian Forces: Max 0.019416961 RMS 0.006527055 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 = 0.000006715 at pt 27 Maximum DWI gradient std dev = 0.005464238 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.21246 # 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 0.639591 -1.503172 -0.029082 2 6 0 1.612446 -0.367775 -0.167859 3 6 0 1.103679 0.920261 0.375744 4 6 0 -0.203143 0.822629 1.065242 5 6 0 -0.520730 -0.397501 1.748366 6 6 0 -0.088437 -1.582409 1.216967 7 1 0 0.886115 -2.432887 -0.555257 8 1 0 -0.591326 1.753135 1.486690 9 1 0 -1.196159 -0.366958 2.604052 10 1 0 -0.387687 -2.546580 1.609993 11 6 0 1.731066 2.091015 0.197710 12 6 0 2.784629 -0.516184 -0.793456 13 1 0 2.660176 2.196967 -0.340801 14 1 0 1.364343 3.026890 0.590653 15 1 0 3.486668 0.294229 -0.939969 16 1 0 3.131887 -1.455398 -1.200272 17 16 0 -1.327076 0.390236 -0.742910 18 8 0 -2.705041 0.479276 -0.342875 19 8 0 -0.527676 -0.888912 -1.088315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501609 0.000000 3 C 2.500458 1.487745 0.000000 4 C 2.705013 2.496790 1.480785 0.000000 5 C 2.393361 2.867620 2.501858 1.433959 0.000000 6 C 1.445317 2.507206 2.896922 2.412548 1.368675 7 H 1.096360 2.223133 3.486789 3.796167 3.380634 8 H 3.796874 3.477413 2.191101 1.092770 2.167646 9 H 3.405048 3.946106 3.451311 2.183835 1.090566 10 H 2.197856 3.450867 3.970710 3.417950 2.157635 11 C 3.763102 2.488647 1.340140 2.470340 3.697004 12 C 2.481854 1.336940 2.501199 3.764832 4.171372 13 H 4.227406 2.775887 2.136843 3.473378 4.605871 14 H 4.629341 3.487212 2.133545 2.746090 4.076794 15 H 3.488010 2.132396 2.793144 4.232586 4.874923 16 H 2.754180 2.134830 3.498744 4.630808 4.811988 17 S 2.821759 3.089669 2.727798 2.172465 2.734444 18 O 3.900658 4.403274 3.900927 2.891397 3.148530 19 O 1.691686 2.387246 2.842164 2.769928 2.878939 6 7 8 9 10 6 C 0.000000 7 H 2.194047 0.000000 8 H 3.384007 4.886221 0.000000 9 H 2.151366 4.311051 2.471662 0.000000 10 H 1.083350 2.514718 4.306300 2.528346 0.000000 11 C 4.224160 4.663325 2.677525 4.516720 5.290648 12 C 3.665125 2.708291 4.663255 5.235647 4.467960 13 H 4.925972 4.962744 3.756192 5.487913 5.966264 14 H 4.873241 5.599194 2.499995 4.704056 5.930618 15 H 4.577720 3.787881 4.964587 5.909833 5.439038 16 H 4.028605 2.532789 5.601496 5.864261 4.634185 17 S 3.044122 3.592138 2.714763 3.434041 3.878595 18 O 3.678352 4.628412 3.072103 3.417194 4.282480 19 O 2.447079 2.160281 3.689866 3.788519 3.169910 11 12 13 14 15 11 C 0.000000 12 C 2.981593 0.000000 13 H 1.079104 2.753466 0.000000 14 H 1.079236 4.060338 1.798768 0.000000 15 H 2.757697 1.082171 2.159283 3.783452 0.000000 16 H 4.061244 1.080837 3.781662 5.140285 1.804112 17 S 3.623486 4.210733 4.395924 3.996758 4.818733 18 O 4.750683 5.597360 5.633474 4.890981 6.223185 19 O 3.954206 3.346227 4.499314 4.661778 4.187695 16 17 18 19 16 H 0.000000 17 S 4.847463 0.000000 18 O 6.208689 1.437617 0.000000 19 O 3.704841 1.547438 2.677412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5842187 0.9595049 0.8663482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1389501571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000230 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556137487473E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-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=5.13D-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=5.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.91D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020896857 0.011091986 -0.022140658 2 6 0.000385479 0.001144866 -0.000928583 3 6 0.000214380 0.000673126 -0.000410871 4 6 -0.011904706 -0.000784217 -0.019321439 5 6 -0.000744818 -0.004454402 0.001048961 6 6 -0.003772512 0.002043147 0.002420559 7 1 -0.000657010 0.000306082 -0.000508683 8 1 -0.000437480 -0.000251024 -0.000567200 9 1 0.001356786 0.000444115 0.000995927 10 1 0.001721850 -0.000133306 0.000614936 11 6 0.000383456 0.000365122 0.001077925 12 6 0.000438323 -0.000965603 0.001212375 13 1 0.000221236 -0.000012782 0.000369325 14 1 -0.000086502 0.000072283 -0.000100914 15 1 0.000310600 -0.000252948 0.000511402 16 1 -0.000164470 -0.000039826 -0.000139866 17 16 0.011271234 0.012263661 0.017405057 18 8 0.000607693 -0.002927156 0.002195673 19 8 0.021753318 -0.018583123 0.016266071 ------------------------------------------------------------------- Cartesian Forces: Max 0.022140658 RMS 0.007613526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009385 at pt 28 Maximum DWI gradient std dev = 0.004710702 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.51560 # 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 0.621294 -1.493454 -0.048420 2 6 0 1.612745 -0.366777 -0.168680 3 6 0 1.103811 0.920836 0.375285 4 6 0 -0.213849 0.821872 1.047982 5 6 0 -0.521322 -0.401368 1.749249 6 6 0 -0.091664 -1.580508 1.219032 7 1 0 0.879617 -2.429852 -0.560446 8 1 0 -0.596338 1.750606 1.480190 9 1 0 -1.181833 -0.362094 2.615319 10 1 0 -0.369300 -2.548622 1.616789 11 6 0 1.731373 2.091339 0.198750 12 6 0 2.785014 -0.517080 -0.792306 13 1 0 2.662599 2.196766 -0.336529 14 1 0 1.363320 3.027659 0.589486 15 1 0 3.490133 0.291511 -0.934406 16 1 0 3.130073 -1.455914 -1.201785 17 16 0 -1.323233 0.394478 -0.737023 18 8 0 -2.704590 0.477216 -0.341367 19 8 0 -0.513558 -0.901373 -1.077882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505603 0.000000 3 C 2.498229 1.487568 0.000000 4 C 2.694494 2.495916 1.482748 0.000000 5 C 2.393708 2.869476 2.505406 1.443133 0.000000 6 C 1.456819 2.510756 2.897894 2.411559 1.362390 7 H 1.098063 2.224239 3.486111 3.788986 3.378175 8 H 3.787242 3.475936 2.190854 1.093457 2.170026 9 H 3.409802 3.944659 3.447873 2.189821 1.089905 10 H 2.206259 3.446281 3.968442 3.421686 2.156700 11 C 3.760866 2.488254 1.339805 2.473182 3.700308 12 C 2.487641 1.336307 2.501463 3.764656 4.171900 13 H 4.227015 2.775269 2.136468 3.475796 4.608484 14 H 4.625797 3.487008 2.133525 2.750123 4.081073 15 H 3.493037 2.131728 2.793899 4.234457 4.875844 16 H 2.761455 2.134435 3.498833 4.629425 4.811794 17 S 2.796364 3.085853 2.721180 2.144677 2.730930 18 O 3.876966 4.402445 3.900552 2.872781 3.147895 19 O 1.642632 2.373521 2.836904 2.752944 2.871017 6 7 8 9 10 6 C 0.000000 7 H 2.198025 0.000000 8 H 3.379234 4.880458 0.000000 9 H 2.150028 4.314010 2.468770 0.000000 10 H 1.082838 2.512817 4.307385 2.537356 0.000000 11 C 4.224559 4.662943 2.678886 4.510644 5.287051 12 C 3.667647 2.709796 4.662637 5.231807 4.458767 13 H 4.926818 4.963342 3.757685 5.480951 5.960417 14 H 4.873244 5.598280 2.502894 4.698109 5.928932 15 H 4.579412 3.789520 4.965730 5.903813 5.428644 16 H 4.031807 2.534645 5.600080 5.861677 4.624282 17 S 3.040310 3.586163 2.698794 3.439563 3.887449 18 O 3.673753 4.620128 3.063383 3.430047 4.294607 19 O 2.432084 2.131882 3.685591 3.791721 3.161565 11 12 13 14 15 11 C 0.000000 12 C 2.982650 0.000000 13 H 1.079268 2.754575 0.000000 14 H 1.079275 4.061495 1.798892 0.000000 15 H 2.759829 1.082222 2.161543 3.785774 0.000000 16 H 4.062125 1.080808 3.782760 5.141254 1.804059 17 S 3.617406 4.208525 4.392663 3.988838 4.818511 18 O 4.751304 5.597117 5.635920 4.890720 6.225815 19 O 3.952952 3.333138 4.498449 4.662626 4.180083 16 17 18 19 16 H 0.000000 17 S 4.844779 0.000000 18 O 6.206497 1.439284 0.000000 19 O 3.687670 1.565564 2.691391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5883701 0.9626662 0.8675197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3814075896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000257 0.000002 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) = -0.103142659846E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-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=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-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=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-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=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.47D-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=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-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 -0.021689890 0.011420310 -0.022552940 2 6 0.000259968 0.001183910 -0.001009696 3 6 0.000083013 0.000674271 -0.000722397 4 6 -0.013274281 -0.001203659 -0.021011448 5 6 -0.000840400 -0.003953460 0.001187609 6 6 -0.003515652 0.001859914 0.002020710 7 1 -0.000620007 0.000323278 -0.000476211 8 1 -0.000566631 -0.000268001 -0.000737958 9 1 0.001567367 0.000530686 0.001110951 10 1 0.001960100 -0.000121146 0.000646180 11 6 0.000323689 0.000396636 0.001391700 12 6 0.000495173 -0.001139716 0.001495144 13 1 0.000268647 -0.000029490 0.000479626 14 1 -0.000117066 0.000085718 -0.000131111 15 1 0.000364203 -0.000306486 0.000596998 16 1 -0.000200868 -0.000051497 -0.000155869 17 16 0.012775199 0.014329497 0.019443218 18 8 0.000881175 -0.003572995 0.002510577 19 8 0.021846263 -0.020157768 0.015914917 ------------------------------------------------------------------- Cartesian Forces: Max 0.022552940 RMS 0.008045857 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 = 0.000010592 at pt 19 Maximum DWI gradient std dev = 0.004271376 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 1.81871 # 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 0.603389 -1.484049 -0.066989 2 6 0 1.612883 -0.365791 -0.169558 3 6 0 1.103763 0.921395 0.374521 4 6 0 -0.225335 0.820746 1.029948 5 6 0 -0.521941 -0.404567 1.750156 6 6 0 -0.094455 -1.578835 1.220621 7 1 0 0.873843 -2.426819 -0.565028 8 1 0 -0.602641 1.748008 1.471989 9 1 0 -1.165880 -0.356492 2.627261 10 1 0 -0.349245 -2.550446 1.623654 11 6 0 1.731600 2.091668 0.200063 12 6 0 2.785427 -0.518115 -0.790923 13 1 0 2.665499 2.196383 -0.331128 14 1 0 1.361971 3.028554 0.588054 15 1 0 3.494042 0.288287 -0.928084 16 1 0 3.127927 -1.456550 -1.203383 17 16 0 -1.319014 0.399245 -0.730689 18 8 0 -2.703929 0.474758 -0.339707 19 8 0 -0.500307 -0.914194 -1.068331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510000 0.000000 3 C 2.496291 1.487304 0.000000 4 C 2.683679 2.495141 1.485333 0.000000 5 C 2.394507 2.871285 2.508676 1.451918 0.000000 6 C 1.467620 2.513777 2.898751 2.410700 1.357224 7 H 1.100001 2.224952 3.485133 3.781377 3.376061 8 H 3.777454 3.474387 2.190785 1.094338 2.171973 9 H 3.414774 3.942564 3.443706 2.195889 1.089166 10 H 2.214269 3.440680 3.965507 3.425314 2.156531 11 C 3.758980 2.487935 1.339461 2.476599 3.703029 12 C 2.493672 1.335723 2.501688 3.764678 4.172368 13 H 4.227014 2.774678 2.136014 3.478767 4.610472 14 H 4.622566 3.486905 2.133632 2.754855 4.084841 15 H 3.498362 2.131183 2.794824 4.236882 4.876591 16 H 2.768653 2.133988 3.498806 4.627980 4.811610 17 S 2.771810 3.081585 2.713664 2.115097 2.726909 18 O 3.853525 4.401175 3.899760 2.852910 3.146715 19 O 1.595483 2.360955 2.832710 2.736494 2.864272 6 7 8 9 10 6 C 0.000000 7 H 2.201186 0.000000 8 H 3.374807 4.874281 0.000000 9 H 2.149584 4.317109 2.465931 0.000000 10 H 1.082304 2.510290 4.308587 2.547068 0.000000 11 C 4.224761 4.662385 2.680406 4.503351 5.282590 12 C 3.669490 2.710781 4.662090 5.227135 4.448227 13 H 4.927224 4.963742 3.759389 5.472541 5.953339 14 H 4.873331 5.597228 2.506160 4.691155 5.926717 15 H 4.580436 3.790653 4.967288 5.896702 5.416700 16 H 4.034166 2.535708 5.598566 5.858391 4.612968 17 S 3.036438 3.580880 2.680325 3.445348 3.896673 18 O 3.668954 4.611981 3.052675 3.443759 4.307109 19 O 2.417802 2.104670 3.681170 3.796238 3.153875 11 12 13 14 15 11 C 0.000000 12 C 2.983885 0.000000 13 H 1.079489 2.755774 0.000000 14 H 1.079313 4.062839 1.799052 0.000000 15 H 2.762445 1.082235 2.164180 3.788597 0.000000 16 H 4.063157 1.080782 3.783991 5.142373 1.803964 17 S 3.610656 4.206140 4.389270 3.979953 4.818380 18 O 4.751807 5.596644 5.638690 4.890211 6.228628 19 O 3.952902 3.321126 4.499053 4.664435 4.173781 16 17 18 19 16 H 0.000000 17 S 4.841765 0.000000 18 O 6.203743 1.441028 0.000000 19 O 3.671031 1.584110 2.704816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5924901 0.9659059 0.8686610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6255470171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000289 0.000002 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150931494592E-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=8.81D-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=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-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 -0.020097520 0.010425781 -0.020573223 2 6 0.000012167 0.001143544 -0.001069943 3 6 -0.000225856 0.000639564 -0.001121401 4 6 -0.013855660 -0.001634167 -0.021388784 5 6 -0.000797036 -0.003045585 0.001097186 6 6 -0.002858824 0.001599790 0.001430264 7 1 -0.000520514 0.000302304 -0.000400363 8 1 -0.000692795 -0.000264608 -0.000904026 9 1 0.001697623 0.000594161 0.001128218 10 1 0.002071785 -0.000075010 0.000629566 11 6 0.000205003 0.000389134 0.001731919 12 6 0.000512218 -0.001307327 0.001775479 13 1 0.000311077 -0.000048718 0.000601219 14 1 -0.000150316 0.000093303 -0.000155017 15 1 0.000402268 -0.000353732 0.000666901 16 1 -0.000230297 -0.000065553 -0.000157975 17 16 0.013736732 0.015713959 0.020386077 18 8 0.001272802 -0.004213596 0.002699209 19 8 0.019207140 -0.019893243 0.013624693 ------------------------------------------------------------------- Cartesian Forces: Max 0.021388784 RMS 0.007796718 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= -0.0014316227 Current lowest Hessian eigenvalue = 0.0001626854 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010715 at pt 19 Maximum DWI gradient std dev = 0.004574207 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30305 NET REACTION COORDINATE UP TO THIS POINT = 2.12177 # 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 0.586449 -1.475329 -0.084336 2 6 0 1.612763 -0.364799 -0.170554 3 6 0 1.103348 0.921958 0.373294 4 6 0 -0.237948 0.819154 1.010628 5 6 0 -0.522502 -0.407056 1.750941 6 6 0 -0.096706 -1.577282 1.221762 7 1 0 0.868964 -2.423972 -0.568938 8 1 0 -0.610749 1.745315 1.461427 9 1 0 -1.147758 -0.349877 2.639945 10 1 0 -0.327091 -2.551881 1.630799 11 6 0 1.731707 2.091994 0.201811 12 6 0 2.785875 -0.519383 -0.789171 13 1 0 2.669101 2.195758 -0.323928 14 1 0 1.360125 3.029584 0.586312 15 1 0 3.498585 0.284338 -0.920604 16 1 0 3.125346 -1.457407 -1.205029 17 16 0 -1.314211 0.404774 -0.723701 18 8 0 -2.702914 0.471654 -0.337814 19 8 0 -0.488610 -0.927306 -1.060136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514606 0.000000 3 C 2.494714 1.486949 0.000000 4 C 2.672682 2.494407 1.488569 0.000000 5 C 2.395668 2.872853 2.511490 1.460351 0.000000 6 C 1.477494 2.516137 2.899350 2.409862 1.353056 7 H 1.102078 2.225341 3.483961 3.773347 3.374310 8 H 3.767654 3.472744 2.190908 1.095434 2.173547 9 H 3.419916 3.939493 3.438423 2.202059 1.088367 10 H 2.221533 3.433837 3.961696 3.428766 2.157057 11 C 3.757564 2.487696 1.339113 2.480695 3.704931 12 C 2.499620 1.335206 2.501936 3.764899 4.172547 13 H 4.227497 2.774136 2.135478 3.482386 4.611513 14 H 4.619804 3.486905 2.133869 2.760414 4.087926 15 H 3.503757 2.130793 2.796049 4.239972 4.876917 16 H 2.775296 2.133503 3.498707 4.626403 4.811215 17 S 2.748833 3.076588 2.704712 2.082774 2.722081 18 O 3.830783 4.399170 3.898214 2.831096 3.144714 19 O 1.551859 2.350221 2.829987 2.720481 2.859015 6 7 8 9 10 6 C 0.000000 7 H 2.203636 0.000000 8 H 3.370657 4.867740 0.000000 9 H 2.149995 4.320413 2.463151 0.000000 10 H 1.081772 2.507140 4.309877 2.557478 0.000000 11 C 4.224568 4.661794 2.682148 4.494279 5.276952 12 C 3.670460 2.711182 4.661663 5.221210 4.435973 13 H 4.926934 4.964115 3.761357 5.461979 5.944594 14 H 4.873332 5.596170 2.509884 4.682696 5.923715 15 H 4.580555 3.791242 4.969422 5.887975 5.402739 16 H 4.035505 2.535768 5.596947 5.854047 4.599904 17 S 3.032440 3.576592 2.658325 3.451278 3.906390 18 O 3.663705 4.603953 3.039183 3.458392 4.319923 19 O 2.404811 2.079493 3.676425 3.802434 3.147454 11 12 13 14 15 11 C 0.000000 12 C 2.985399 0.000000 13 H 1.079758 2.757187 0.000000 14 H 1.079347 4.064466 1.799228 0.000000 15 H 2.765735 1.082219 2.167393 3.792121 0.000000 16 H 4.064440 1.080771 3.785514 5.143733 1.803851 17 S 3.602902 4.203458 4.385684 3.969614 4.818328 18 O 4.752111 5.595773 5.641921 4.889304 6.231638 19 O 3.954553 3.310902 4.501852 4.667504 4.169565 16 17 18 19 16 H 0.000000 17 S 4.838291 0.000000 18 O 6.200157 1.442871 0.000000 19 O 3.655499 1.602886 2.716980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5966263 0.9692960 0.8697889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8708374998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000043 -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) = -0.194977420931E-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=9.16D-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=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-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 -0.016271108 0.008191733 -0.016546535 2 6 -0.000311188 0.001029002 -0.001100008 3 6 -0.000709047 0.000581048 -0.001575980 4 6 -0.013549837 -0.001967020 -0.020445251 5 6 -0.000594535 -0.001930377 0.000757543 6 6 -0.001896210 0.001345856 0.000863030 7 1 -0.000368480 0.000237526 -0.000289028 8 1 -0.000791438 -0.000239376 -0.001029851 9 1 0.001725487 0.000627392 0.001034504 10 1 0.002032875 0.000003526 0.000580654 11 6 0.000031179 0.000332998 0.002086793 12 6 0.000493731 -0.001455933 0.002037759 13 1 0.000342101 -0.000067431 0.000726721 14 1 -0.000184394 0.000092005 -0.000166315 15 1 0.000416203 -0.000387930 0.000708488 16 1 -0.000244892 -0.000081918 -0.000138652 17 16 0.014007128 0.016384472 0.020052282 18 8 0.001742189 -0.004828725 0.002777072 19 8 0.014130239 -0.017866848 0.009666775 ------------------------------------------------------------------- Cartesian Forces: Max 0.020445251 RMS 0.006963942 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 = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005442513 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30288 NET REACTION COORDINATE UP TO THIS POINT = 2.42465 # 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 0.571465 -1.467944 -0.099699 2 6 0 1.612250 -0.363802 -0.171744 3 6 0 1.102266 0.922551 0.371336 4 6 0 -0.251993 0.817027 0.989563 5 6 0 -0.522858 -0.408718 1.751373 6 6 0 -0.098167 -1.575720 1.222553 7 1 0 0.865365 -2.421677 -0.571956 8 1 0 -0.621235 1.742556 1.447806 9 1 0 -1.126964 -0.341882 2.653213 10 1 0 -0.302547 -2.552609 1.638599 11 6 0 1.731615 2.092286 0.204263 12 6 0 2.786371 -0.521022 -0.786836 13 1 0 2.673711 2.194812 -0.313897 14 1 0 1.357499 3.030739 0.584253 15 1 0 3.503945 0.279391 -0.911517 16 1 0 3.122261 -1.458650 -1.206530 17 16 0 -1.308595 0.411420 -0.715885 18 8 0 -2.701331 0.467509 -0.335550 19 8 0 -0.479622 -0.940548 -1.054100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519064 0.000000 3 C 2.493610 1.486514 0.000000 4 C 2.661892 2.493671 1.492433 0.000000 5 C 2.397075 2.873862 2.513525 1.468391 0.000000 6 C 1.486059 2.517605 2.899477 2.408980 1.349781 7 H 1.104088 2.225501 3.482784 3.765108 3.372985 8 H 3.758273 3.471044 2.191267 1.096782 2.174813 9 H 3.425084 3.934991 3.431503 2.208251 1.087532 10 H 2.227571 3.425590 3.956790 3.431946 2.158130 11 C 3.756805 2.487569 1.338759 2.485494 3.705566 12 C 2.504921 1.334772 2.502294 3.765319 4.172064 13 H 4.228606 2.773701 2.134861 3.486695 4.611048 14 H 4.617769 3.487025 2.134230 2.766814 4.089960 15 H 3.508798 2.130603 2.797754 4.243845 4.876435 16 H 2.780597 2.132981 3.498594 4.624621 4.810243 17 S 2.728795 3.070570 2.693614 2.046822 2.716132 18 O 3.809566 4.396008 3.895395 2.806661 3.141459 19 O 1.514534 2.342460 2.829377 2.705078 2.855765 6 7 8 9 10 6 C 0.000000 7 H 2.205516 0.000000 8 H 3.366793 4.861096 0.000000 9 H 2.151178 4.323961 2.460416 0.000000 10 H 1.081285 2.503541 4.311196 2.568349 0.000000 11 C 4.223658 4.661413 2.684141 4.482633 5.269743 12 C 3.670231 2.710890 4.661458 5.213465 4.421708 13 H 4.925535 4.964744 3.763615 5.448273 5.933664 14 H 4.872972 5.595343 2.514066 4.672015 5.919559 15 H 4.579399 3.791197 4.972360 5.876954 5.386344 16 H 4.035505 2.534498 5.595264 5.848136 4.584846 17 S 3.028432 3.573970 2.631719 3.457061 3.916784 18 O 3.657722 4.596151 3.022070 3.473679 4.332729 19 O 2.394181 2.057960 3.671326 3.810725 3.143362 11 12 13 14 15 11 C 0.000000 12 C 2.987335 0.000000 13 H 1.080067 2.759007 0.000000 14 H 1.079374 4.066518 1.799406 0.000000 15 H 2.769965 1.082182 2.171468 3.796639 0.000000 16 H 4.066126 1.080792 3.787582 5.145474 1.803747 17 S 3.593725 4.200385 4.381877 3.957177 4.818324 18 O 4.752085 5.594258 5.645805 4.887769 6.234787 19 O 3.958678 3.303656 4.507981 4.672294 4.168619 16 17 18 19 16 H 0.000000 17 S 4.834292 0.000000 18 O 6.195394 1.444823 0.000000 19 O 3.642146 1.621544 2.726706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6007529 0.9728982 0.8709118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1112542187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000379 -0.000001 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) = -0.232342180910E-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=9.48D-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=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-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=3.40D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-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=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011083565 0.005191665 -0.011415569 2 6 -0.000655448 0.000833933 -0.001102352 3 6 -0.001302727 0.000507380 -0.002039809 4 6 -0.012242327 -0.002057732 -0.018135696 5 6 -0.000243411 -0.000794672 0.000209803 6 6 -0.000728021 0.001139690 0.000498232 7 1 -0.000194387 0.000140385 -0.000161949 8 1 -0.000827233 -0.000190621 -0.001065552 9 1 0.001624970 0.000621692 0.000825937 10 1 0.001829292 0.000105001 0.000517557 11 6 -0.000187249 0.000225821 0.002433887 12 6 0.000449515 -0.001561103 0.002260828 13 1 0.000351293 -0.000081571 0.000841425 14 1 -0.000215255 0.000078845 -0.000156501 15 1 0.000396219 -0.000400152 0.000705660 16 1 -0.000234609 -0.000099977 -0.000088477 17 16 0.013393709 0.016270700 0.018188501 18 8 0.002208297 -0.005381083 0.002764973 19 8 0.007660936 -0.014548202 0.004919101 ------------------------------------------------------------------- Cartesian Forces: Max 0.018188501 RMS 0.005788972 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 = 0.000007799 at pt 33 Maximum DWI gradient std dev = 0.006705718 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30250 NET REACTION COORDINATE UP TO THIS POINT = 2.72715 # 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 0.559676 -1.462756 -0.112130 2 6 0 1.611138 -0.362871 -0.173248 3 6 0 1.100107 0.923183 0.368272 4 6 0 -0.267251 0.814479 0.967018 5 6 0 -0.522748 -0.409317 1.751092 6 6 0 -0.098328 -1.574009 1.223194 7 1 0 0.863452 -2.420432 -0.573823 8 1 0 -0.634226 1.739938 1.431065 9 1 0 -1.103748 -0.332276 2.666199 10 1 0 -0.276115 -2.552110 1.647511 11 6 0 1.731183 2.092486 0.207808 12 6 0 2.786927 -0.523193 -0.783625 13 1 0 2.679587 2.193495 -0.299736 14 1 0 1.353729 3.031921 0.582097 15 1 0 3.510122 0.273246 -0.900541 16 1 0 3.118807 -1.460536 -1.207304 17 16 0 -1.302068 0.419526 -0.707406 18 8 0 -2.698917 0.461760 -0.332739 19 8 0 -0.474885 -0.953548 -1.051137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522844 0.000000 3 C 2.493102 1.486046 0.000000 4 C 2.652201 2.492931 1.496657 0.000000 5 C 2.398536 2.873798 2.514241 1.475713 0.000000 6 C 1.492796 2.517773 2.898812 2.408119 1.347337 7 H 1.105705 2.225545 3.481855 3.757303 3.372145 8 H 3.750214 3.469480 2.191924 1.098402 2.175808 9 H 3.429881 3.928613 3.422517 2.214044 1.086700 10 H 2.231945 3.416088 3.950710 3.434687 2.159426 11 C 3.756931 2.487648 1.338385 2.490670 3.704180 12 C 2.508851 1.334445 2.502845 3.765916 4.170337 13 H 4.230531 2.773552 2.134170 3.491447 4.608197 14 H 4.616773 3.487322 2.134670 2.773587 4.090212 15 H 3.512894 2.130666 2.800085 4.248441 4.874535 16 H 2.783623 2.132418 3.498529 4.622635 4.808128 17 S 2.713564 3.063370 2.679776 2.007617 2.708972 18 O 3.790892 4.391130 3.890618 2.779708 3.136373 19 O 1.487059 2.339034 2.831509 2.691092 2.854989 6 7 8 9 10 6 C 0.000000 7 H 2.206972 0.000000 8 H 3.363427 4.855028 0.000000 9 H 2.152913 4.327588 2.457656 0.000000 10 H 1.080895 2.500056 4.312397 2.578830 0.000000 11 C 4.221529 4.661580 2.686226 4.467660 5.260633 12 C 3.668275 2.709851 4.661642 5.203373 4.405583 13 H 4.922420 4.966064 3.765999 5.430461 5.920196 14 H 4.871762 5.595058 2.518319 4.658378 5.913789 15 H 4.576409 3.790449 4.976263 5.863112 5.367569 16 H 4.033628 2.531664 5.593683 5.840117 4.568041 17 S 3.024961 3.573889 2.600492 3.462044 3.927956 18 O 3.650801 4.588641 3.001281 3.488365 4.344511 19 O 2.387331 2.042236 3.666276 3.820999 3.142867 11 12 13 14 15 11 C 0.000000 12 C 2.989868 0.000000 13 H 1.080405 2.761532 0.000000 14 H 1.079399 4.069163 1.799580 0.000000 15 H 2.775373 1.082125 2.176720 3.802438 0.000000 16 H 4.068416 1.080861 3.790585 5.147779 1.803672 17 S 3.582879 4.196952 4.377983 3.942166 4.818285 18 O 4.751551 5.591772 5.650513 4.885344 6.237796 19 O 3.966106 3.300938 4.518758 4.679235 4.172288 16 17 18 19 16 H 0.000000 17 S 4.829975 0.000000 18 O 6.189184 1.446840 0.000000 19 O 3.632637 1.639424 2.732308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6046932 0.9767152 0.8720336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3344590864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000423 -0.000005 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) = -0.261982144582E-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=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-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=3.50D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-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=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006271942 0.002384993 -0.006780719 2 6 -0.000970004 0.000558078 -0.001111822 3 6 -0.001824627 0.000423148 -0.002418063 4 6 -0.009905916 -0.001751266 -0.014505913 5 6 0.000201231 0.000166407 -0.000401881 6 6 0.000478587 0.001004738 0.000397807 7 1 -0.000059348 0.000045298 -0.000060369 8 1 -0.000758486 -0.000119882 -0.000957139 9 1 0.001380336 0.000567387 0.000534731 10 1 0.001486622 0.000202018 0.000452423 11 6 -0.000410161 0.000089229 0.002720620 12 6 0.000387647 -0.001594467 0.002417070 13 1 0.000323756 -0.000084421 0.000915866 14 1 -0.000233639 0.000052494 -0.000114609 15 1 0.000336923 -0.000381169 0.000648914 16 1 -0.000190617 -0.000118329 -0.000002258 17 16 0.011744872 0.015225597 0.014612367 18 8 0.002544584 -0.005804033 0.002670528 19 8 0.001740180 -0.010865821 0.000982446 ------------------------------------------------------------------- Cartesian Forces: Max 0.015225597 RMS 0.004575052 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 = 0.000005165 at pt 33 Maximum DWI gradient std dev = 0.007469362 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 3.02920 # 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 0.551335 -1.460140 -0.121528 2 6 0 1.609151 -0.362169 -0.175300 3 6 0 1.096605 0.923837 0.363767 4 6 0 -0.282427 0.812086 0.944735 5 6 0 -0.521804 -0.408614 1.749767 6 6 0 -0.096521 -1.571974 1.223961 7 1 0 0.862864 -2.420502 -0.574796 8 1 0 -0.648458 1.737964 1.412956 9 1 0 -1.079843 -0.321380 2.677249 10 1 0 -0.249291 -2.549835 1.657775 11 6 0 1.730269 2.092534 0.212875 12 6 0 2.787539 -0.526045 -0.779203 13 1 0 2.686625 2.191977 -0.280558 14 1 0 1.348588 3.032867 0.580652 15 1 0 3.516727 0.265989 -0.887781 16 1 0 3.115552 -1.463394 -1.206169 17 16 0 -1.294908 0.429146 -0.699167 18 8 0 -2.695469 0.453755 -0.329233 19 8 0 -0.475315 -0.965935 -1.051260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525584 0.000000 3 C 2.493227 1.485634 0.000000 4 C 2.644823 2.492272 1.500580 0.000000 5 C 2.399809 2.872109 2.513100 1.481718 0.000000 6 C 1.497520 2.516124 2.896991 2.407545 1.345639 7 H 1.106705 2.225596 3.481399 3.751039 3.371734 8 H 3.744599 3.468417 2.192908 1.100209 2.176530 9 H 3.433755 3.920381 3.411699 2.218608 1.085928 10 H 2.234806 3.405856 3.943639 3.436865 2.160452 11 C 3.758086 2.488155 1.337965 2.495218 3.699948 12 C 2.511111 1.334223 2.503557 3.766597 4.166681 13 H 4.233523 2.774111 2.133424 3.495814 4.602099 14 H 4.616902 3.487926 2.135075 2.779323 4.087663 15 H 3.515709 2.130975 2.802878 4.253223 4.870470 16 H 2.784181 2.131814 3.498531 4.620656 4.804215 17 S 2.704012 3.055188 2.663434 1.968292 2.701261 18 O 3.774635 4.383969 3.883433 2.752120 3.129016 19 O 1.470596 2.340265 2.836278 2.680030 2.856313 6 7 8 9 10 6 C 0.000000 7 H 2.208154 0.000000 8 H 3.360959 4.850576 0.000000 9 H 2.154751 4.330845 2.454675 0.000000 10 H 1.080622 2.497596 4.313293 2.587500 0.000000 11 C 4.217592 4.662651 2.687798 4.449365 5.249570 12 C 3.663937 2.708343 4.662336 5.190914 4.388271 13 H 4.916992 4.968666 3.767877 5.408500 5.904365 14 H 4.868958 5.595554 2.521448 4.641548 5.905928 15 H 4.570899 3.789218 4.980850 5.846614 5.347112 16 H 4.029235 2.527705 5.592520 5.829792 4.550242 17 S 3.023084 3.576582 2.567482 3.465505 3.939901 18 O 3.642873 4.580762 2.979038 3.500002 4.353566 19 O 2.384827 2.033103 3.662432 3.831799 3.146220 11 12 13 14 15 11 C 0.000000 12 C 2.993159 0.000000 13 H 1.080732 2.765226 0.000000 14 H 1.079429 4.072548 1.799756 0.000000 15 H 2.781932 1.082045 2.183396 3.809559 0.000000 16 H 4.071526 1.080979 3.795059 5.150850 1.803628 17 S 3.570767 4.193467 4.374404 3.924967 4.818093 18 O 4.750435 5.588010 5.656034 4.882019 6.240080 19 O 3.977044 3.303594 4.534783 4.688303 4.181000 16 17 18 19 16 H 0.000000 17 S 4.826066 0.000000 18 O 6.181621 1.448802 0.000000 19 O 3.628470 1.655885 2.732384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6081242 0.9806615 0.8731771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5311270440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000442 -0.000007 0.000362 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) = -0.284502496436E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-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 -0.003334268 0.000646480 -0.003896315 2 6 -0.001210402 0.000260191 -0.001188371 3 6 -0.001985996 0.000336914 -0.002549885 4 6 -0.006862640 -0.001025673 -0.010034344 5 6 0.000636174 0.000784952 -0.000823242 6 6 0.001444431 0.000952823 0.000429942 7 1 -0.000017839 -0.000012985 -0.000026037 8 1 -0.000572574 -0.000040542 -0.000700902 9 1 0.001027418 0.000462285 0.000253400 10 1 0.001098840 0.000256774 0.000378533 11 6 -0.000542283 -0.000017968 0.002859033 12 6 0.000310076 -0.001550804 0.002479140 13 1 0.000250109 -0.000067010 0.000906680 14 1 -0.000224914 0.000017185 -0.000032489 15 1 0.000249686 -0.000330804 0.000553984 16 1 -0.000116767 -0.000134847 0.000107124 17 16 0.009169011 0.013170021 0.009681251 18 8 0.002628369 -0.006011406 0.002461685 19 8 -0.001946433 -0.007695587 -0.000859185 ------------------------------------------------------------------- Cartesian Forces: Max 0.013170021 RMS 0.003454431 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 = 0.000003186 at pt 33 Maximum DWI gradient std dev = 0.007817247 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30196 NET REACTION COORDINATE UP TO THIS POINT = 3.33115 # 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 0.544887 -1.459433 -0.129271 2 6 0 1.605942 -0.361835 -0.178397 3 6 0 1.092032 0.924492 0.357770 4 6 0 -0.295552 0.810863 0.925301 5 6 0 -0.519601 -0.406519 1.747451 6 6 0 -0.092244 -1.569330 1.224995 7 1 0 0.861923 -2.421579 -0.576114 8 1 0 -0.661266 1.737312 1.396784 9 1 0 -1.057495 -0.310145 2.685123 10 1 0 -0.223083 -2.545550 1.669108 11 6 0 1.728933 2.092488 0.219896 12 6 0 2.788208 -0.529795 -0.773148 13 1 0 2.694224 2.190919 -0.256606 14 1 0 1.342333 3.033176 0.581712 15 1 0 3.523239 0.257825 -0.873201 16 1 0 3.113427 -1.467669 -1.201446 17 16 0 -1.287727 0.440016 -0.692656 18 8 0 -2.690917 0.442657 -0.324967 19 8 0 -0.480612 -0.977665 -1.053077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527408 0.000000 3 C 2.493928 1.485333 0.000000 4 C 2.640588 2.491797 1.503460 0.000000 5 C 2.400802 2.868592 2.510013 1.485984 0.000000 6 C 1.500683 2.512248 2.893741 2.407586 1.344516 7 H 1.107206 2.225824 3.481563 3.747357 3.371651 8 H 3.742035 3.468118 2.194146 1.101976 2.176936 9 H 3.436467 3.911051 3.400202 2.221304 1.085287 10 H 2.236871 3.395175 3.935775 3.438605 2.160905 11 C 3.760323 2.489471 1.337485 2.497739 3.692475 12 C 2.512229 1.334050 2.504184 3.767183 4.160554 13 H 4.238035 2.776153 2.132678 3.498602 4.592559 14 H 4.617895 3.489033 2.135263 2.781977 4.081329 15 H 3.517526 2.131375 2.805441 4.257185 4.863510 16 H 2.783348 2.131199 3.498518 4.619080 4.798013 17 S 2.698848 3.046432 2.646008 1.933836 2.694580 18 O 3.758546 4.373978 3.874144 2.726997 3.119396 19 O 1.461905 2.344786 2.842868 2.673399 2.858442 6 7 8 9 10 6 C 0.000000 7 H 2.209244 0.000000 8 H 3.359640 4.848588 0.000000 9 H 2.156207 4.333358 2.451306 0.000000 10 H 1.080444 2.496723 4.313823 2.593369 0.000000 11 C 4.211392 4.664991 2.687799 4.428790 5.236600 12 C 3.656530 2.707073 4.663394 5.176612 4.369868 13 H 4.909075 4.973384 3.768125 5.383724 5.886696 14 H 4.863629 5.596938 2.521510 4.621830 5.895349 15 H 4.562088 3.788149 4.985157 5.828155 5.325145 16 H 4.021726 2.523936 5.592049 5.817377 4.531468 17 S 3.023910 3.580964 2.537950 3.467729 3.952846 18 O 3.633672 4.570514 2.959737 3.506483 4.358430 19 O 2.385479 2.028493 3.661360 3.840901 3.151963 11 12 13 14 15 11 C 0.000000 12 C 2.997426 0.000000 13 H 1.080985 2.770908 0.000000 14 H 1.079474 4.076881 1.799940 0.000000 15 H 2.789334 1.081955 2.191873 3.817813 0.000000 16 H 4.075752 1.081118 3.801805 5.155001 1.803613 17 S 3.558602 4.190495 4.371697 3.907135 4.817798 18 O 4.749094 5.582771 5.662229 4.878520 6.241030 19 O 3.991039 3.311213 4.555642 4.699203 4.193997 16 17 18 19 16 H 0.000000 17 S 4.823721 0.000000 18 O 6.173165 1.450567 0.000000 19 O 3.630321 1.670676 2.726336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107202 0.9846005 0.8743847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7032987870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000437 -0.000002 0.000484 Rot= 1.000000 0.000074 0.000045 -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) = -0.300940983030E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=9.87D-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=9.23D-07 Max=9.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.59D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002106850 -0.000002200 -0.002522623 2 6 -0.001317038 0.000051848 -0.001335236 3 6 -0.001616982 0.000281040 -0.002292580 4 6 -0.003828247 -0.000149434 -0.005713705 5 6 0.000961590 0.001026340 -0.000854567 6 6 0.001910571 0.000947305 0.000393913 7 1 -0.000053600 -0.000028942 -0.000050680 8 1 -0.000327121 0.000023156 -0.000391244 9 1 0.000665271 0.000323786 0.000072865 10 1 0.000762940 0.000259554 0.000278994 11 6 -0.000463188 -0.000041642 0.002769273 12 6 0.000230621 -0.001454819 0.002419833 13 1 0.000144889 -0.000026609 0.000780988 14 1 -0.000176702 -0.000016443 0.000084093 15 1 0.000161915 -0.000266132 0.000454993 16 1 -0.000036767 -0.000145550 0.000205305 17 16 0.006129549 0.010284472 0.004575268 18 8 0.002416235 -0.005915336 0.002071230 19 8 -0.003457086 -0.005150395 -0.000946120 ------------------------------------------------------------------- Cartesian Forces: Max 0.010284472 RMS 0.002457610 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 = 0.000002018 at pt 33 Maximum DWI gradient std dev = 0.009014695 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30168 NET REACTION COORDINATE UP TO THIS POINT = 3.63284 # 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 0.538507 -1.459432 -0.136796 2 6 0 1.601301 -0.361778 -0.183189 3 6 0 1.087487 0.925240 0.350884 4 6 0 -0.304725 0.811719 0.910985 5 6 0 -0.515721 -0.403106 1.744825 6 6 0 -0.085611 -1.565764 1.226083 7 1 0 0.858542 -2.422867 -0.579352 8 1 0 -0.669826 1.738507 1.385491 9 1 0 -1.038126 -0.299937 2.689984 10 1 0 -0.198011 -2.539500 1.680268 11 6 0 1.727811 2.092585 0.229082 12 6 0 2.789014 -0.534726 -0.765096 13 1 0 2.701349 2.191490 -0.230422 14 1 0 1.336404 3.032425 0.588161 15 1 0 3.529462 0.248782 -0.856357 16 1 0 3.113278 -1.473850 -1.191689 17 16 0 -1.281444 0.451341 -0.689351 18 8 0 -2.685522 0.427699 -0.320207 19 8 0 -0.490163 -0.988246 -1.054900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528570 0.000000 3 C 2.495170 1.485144 0.000000 4 C 2.639511 2.491435 1.504943 0.000000 5 C 2.401608 2.863691 2.505563 1.488492 0.000000 6 C 1.502754 2.506252 2.889157 2.408262 1.343823 7 H 1.107468 2.226370 3.482467 3.746578 3.371918 8 H 3.742225 3.468425 2.195442 1.103354 2.177011 9 H 3.438152 3.901989 3.389790 2.222273 1.084840 10 H 2.238466 3.384149 3.927364 3.440037 2.160853 11 C 3.763659 2.491961 1.336991 2.497360 3.682306 12 C 2.512891 1.333863 2.504417 3.767411 4.151903 13 H 4.244512 2.780561 2.132102 3.499008 4.580728 14 H 4.619414 3.490812 2.135062 2.780117 4.070762 15 H 3.518746 2.131606 2.806825 4.259270 4.853309 16 H 2.782526 2.130693 3.498427 4.618204 4.789492 17 S 2.696033 3.037693 2.630305 1.909169 2.691026 18 O 3.740223 4.361066 3.864389 2.707674 3.108477 19 O 1.457084 2.350864 2.850726 2.671885 2.860332 6 7 8 9 10 6 C 0.000000 7 H 2.210350 0.000000 8 H 3.359304 4.849078 0.000000 9 H 2.156991 4.335060 2.447979 0.000000 10 H 1.080315 2.497156 4.314029 2.596336 0.000000 11 C 4.203097 4.668886 2.685389 4.408016 5.222158 12 C 3.645724 2.706714 4.664353 5.161367 4.349855 13 H 4.899542 4.980962 3.765793 5.359073 5.868500 14 H 4.855142 5.599254 2.516926 4.600075 5.881622 15 H 4.549493 3.787909 4.987904 5.808656 5.301230 16 H 4.010855 2.521790 5.592224 5.803414 4.510918 17 S 3.027807 3.585068 2.517110 3.470379 3.966617 18 O 3.622767 4.555576 2.947991 3.507794 4.358197 19 O 2.387483 2.025658 3.663737 3.846842 3.157988 11 12 13 14 15 11 C 0.000000 12 C 3.002883 0.000000 13 H 1.081066 2.779535 0.000000 14 H 1.079554 4.082395 1.800091 0.000000 15 H 2.797093 1.081886 2.202652 3.826853 0.000000 16 H 4.081368 1.081241 3.811619 5.160587 1.803641 17 S 3.548635 4.188878 4.370512 3.891935 4.818064 18 O 4.748796 5.576265 5.668986 4.877049 6.240632 19 O 4.007435 3.323051 4.579982 4.711877 4.210350 16 17 18 19 16 H 0.000000 17 S 4.824135 0.000000 18 O 6.164531 1.451985 0.000000 19 O 3.638586 1.682903 2.713719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6122725 0.9881797 0.8755880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8484014054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000431 0.000005 0.000632 Rot= 1.000000 0.000041 0.000080 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312576727803E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=9.60D-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=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-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=9.58D-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=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-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 -0.001622245 -0.000012015 -0.001823803 2 6 -0.001197455 0.000006218 -0.001423300 3 6 -0.000902085 0.000298267 -0.001701618 4 6 -0.001614555 0.000446401 -0.002681952 5 6 0.001125146 0.000994397 -0.000565834 6 6 0.001812251 0.000916016 0.000234573 7 1 -0.000099595 -0.000016209 -0.000083871 8 1 -0.000127840 0.000051804 -0.000167218 9 1 0.000398925 0.000197121 0.000012996 10 1 0.000505477 0.000222260 0.000166031 11 6 -0.000139795 -0.000003513 0.002448365 12 6 0.000176421 -0.001325037 0.002214805 13 1 0.000061128 0.000017589 0.000559879 14 1 -0.000092927 -0.000036082 0.000198174 15 1 0.000100547 -0.000212605 0.000373034 16 1 0.000014232 -0.000143132 0.000252905 17 16 0.003333583 0.007103144 0.000946047 18 8 0.001939354 -0.005438575 0.001494388 19 8 -0.003670566 -0.003066049 -0.000453603 ------------------------------------------------------------------- Cartesian Forces: Max 0.007103144 RMS 0.001701545 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 = 0.000000953 at pt 33 Maximum DWI gradient std dev = 0.009967884 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30113 NET REACTION COORDINATE UP TO THIS POINT = 3.93397 # 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 0.531533 -1.458858 -0.144542 2 6 0 1.595770 -0.361556 -0.189673 3 6 0 1.084443 0.926384 0.344334 4 6 0 -0.309448 0.814552 0.901818 5 6 0 -0.510058 -0.398642 1.742822 6 6 0 -0.077865 -1.561254 1.226711 7 1 0 0.852079 -2.423281 -0.585040 8 1 0 -0.673518 1.741387 1.378858 9 1 0 -1.021173 -0.291368 2.693391 10 1 0 -0.175514 -2.532506 1.689269 11 6 0 1.728265 2.093020 0.239942 12 6 0 2.790153 -0.540906 -0.755292 13 1 0 2.707542 2.194084 -0.206464 14 1 0 1.333662 3.030591 0.601852 15 1 0 3.535880 0.238580 -0.837209 16 1 0 3.114853 -1.481997 -1.177412 17 16 0 -1.277092 0.461658 -0.689290 18 8 0 -2.680249 0.409253 -0.315764 19 8 0 -0.502747 -0.996454 -1.055954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529284 0.000000 3 C 2.496816 1.485061 0.000000 4 C 2.640172 2.490870 1.505399 0.000000 5 C 2.402314 2.858395 2.500779 1.489755 0.000000 6 C 1.504056 2.499295 2.884076 2.409075 1.343439 7 H 1.107655 2.227128 3.483961 3.747459 3.372465 8 H 3.743590 3.468764 2.196565 1.104146 2.176904 9 H 3.439155 3.894275 3.381510 2.222464 1.084587 10 H 2.239530 3.373558 3.919217 3.441048 2.160593 11 C 3.767736 2.495409 1.336579 2.494961 3.671119 12 C 2.513368 1.333657 2.504309 3.767068 4.141522 13 H 4.252392 2.787044 2.131875 3.497660 4.568905 14 H 4.621220 3.493118 2.134505 2.774999 4.057186 15 H 3.519544 2.131547 2.806896 4.259402 4.840685 16 H 2.782248 2.130406 3.498368 4.617702 4.779268 17 S 2.693744 3.029956 2.619388 1.895387 2.691398 18 O 3.719502 4.346767 3.856949 2.695825 3.098418 19 O 1.454037 2.357395 2.859595 2.673944 2.861918 6 7 8 9 10 6 C 0.000000 7 H 2.211409 0.000000 8 H 3.359373 4.850649 0.000000 9 H 2.157218 4.336154 2.445599 0.000000 10 H 1.080196 2.498071 4.313991 2.597325 0.000000 11 C 4.193988 4.673892 2.681294 4.389092 5.207726 12 C 3.632488 2.707111 4.664812 5.146055 4.328687 13 H 4.890301 4.990603 3.761616 5.337598 5.852048 14 H 4.844368 5.602263 2.508896 4.577685 5.865845 15 H 4.534129 3.788388 4.988830 5.789017 5.276027 16 H 3.997442 2.521322 5.592538 5.788560 4.488646 17 S 3.033377 3.587075 2.505842 3.474920 3.979451 18 O 3.610336 4.535757 2.945045 3.506910 4.352906 19 O 2.389578 2.023153 3.667867 3.850130 3.162718 11 12 13 14 15 11 C 0.000000 12 C 3.009263 0.000000 13 H 1.080961 2.790736 0.000000 14 H 1.079689 4.088862 1.800185 0.000000 15 H 2.804760 1.081859 2.215396 3.836142 0.000000 16 H 4.088064 1.081327 3.823900 5.167386 1.803715 17 S 3.543583 4.189507 4.371696 3.883619 4.820409 18 O 4.751723 5.569675 5.676782 4.881077 6.240296 19 O 4.025123 3.337831 4.605119 4.726290 4.228909 16 17 18 19 16 H 0.000000 17 S 4.827550 0.000000 18 O 6.156498 1.452968 0.000000 19 O 3.652059 1.691196 2.695442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6131651 0.9908320 0.8765163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9568176618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000442 0.000010 0.000737 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) = -0.320909012481E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=9.25D-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=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-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=7.60D-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 -0.001282110 0.000184760 -0.001362654 2 6 -0.000859876 0.000073998 -0.001301335 3 6 -0.000279156 0.000363789 -0.001095992 4 6 -0.000503969 0.000613429 -0.001259943 5 6 0.001120916 0.000870230 -0.000260260 6 6 0.001363750 0.000823709 0.000032678 7 1 -0.000110156 0.000006070 -0.000091061 8 1 -0.000030254 0.000054036 -0.000075313 9 1 0.000262581 0.000123459 0.000013995 10 1 0.000316887 0.000164408 0.000076105 11 6 0.000279474 0.000012547 0.002008952 12 6 0.000147323 -0.001159224 0.001890932 13 1 0.000045150 0.000032881 0.000346216 14 1 -0.000002464 -0.000043583 0.000247426 15 1 0.000069792 -0.000181722 0.000305443 16 1 0.000020626 -0.000125224 0.000239754 17 16 0.001287497 0.004368901 -0.000454969 18 8 0.001301588 -0.004627669 0.000895604 19 8 -0.003147600 -0.001554794 -0.000155578 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627669 RMS 0.001193031 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 = 0.000000325 at pt 26 Maximum DWI gradient std dev = 0.010263726 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30155 NET REACTION COORDINATE UP TO THIS POINT = 4.23552 # 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 0.524283 -1.456967 -0.152489 2 6 0 1.590399 -0.360736 -0.196939 3 6 0 1.083396 0.928259 0.338654 4 6 0 -0.311114 0.818627 0.895322 5 6 0 -0.502876 -0.393238 1.741595 6 6 0 -0.070525 -1.555949 1.226392 7 1 0 0.843828 -2.422187 -0.592398 8 1 0 -0.674159 1.745503 1.373913 9 1 0 -1.004314 -0.283310 2.696838 10 1 0 -0.156788 -2.525218 1.695084 11 6 0 1.731654 2.093556 0.251814 12 6 0 2.791813 -0.548181 -0.744298 13 1 0 2.714426 2.197021 -0.185925 14 1 0 1.336419 3.028162 0.621110 15 1 0 3.543386 0.226660 -0.816232 16 1 0 3.116806 -1.491797 -1.160659 17 16 0 -1.275291 0.469986 -0.690731 18 8 0 -2.676381 0.388437 -0.312230 19 8 0 -0.516279 -1.001721 -1.056745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529804 0.000000 3 C 2.498626 1.485066 0.000000 4 C 2.640856 2.489916 1.505509 0.000000 5 C 2.402942 2.853204 2.496169 1.490492 0.000000 6 C 1.504960 2.492604 2.879393 2.409585 1.343227 7 H 1.107826 2.227854 3.485648 3.748343 3.373095 8 H 3.744593 3.468723 2.197419 1.104514 2.176864 9 H 3.439875 3.887477 3.374532 2.222667 1.084441 10 H 2.240210 3.364134 3.912092 3.441617 2.160389 11 C 3.771925 2.498976 1.336298 2.492478 3.660152 12 C 2.513527 1.333466 2.504266 3.766254 4.130212 13 H 4.260220 2.793865 2.131947 3.496135 4.558048 14 H 4.623246 3.495474 2.133868 2.769766 4.042830 15 H 3.519962 2.131365 2.806697 4.258757 4.826902 16 H 2.781869 2.130252 3.498481 4.616899 4.767810 17 S 2.690970 3.024253 2.614011 1.888584 2.694066 18 O 3.698011 4.333586 3.853698 2.690304 3.090847 19 O 1.451791 2.363941 2.868958 2.676999 2.863763 6 7 8 9 10 6 C 0.000000 7 H 2.212330 0.000000 8 H 3.359423 4.851835 0.000000 9 H 2.157263 4.336991 2.444424 0.000000 10 H 1.080090 2.498884 4.313917 2.597684 0.000000 11 C 4.185276 4.678980 2.677346 4.371858 5.194450 12 C 3.618313 2.707326 4.664843 5.130512 4.307378 13 H 4.882149 5.000144 3.757588 5.318965 5.837945 14 H 4.833211 5.605493 2.500870 4.555603 5.850053 15 H 4.517782 3.788680 4.989118 5.769168 5.250793 16 H 3.982613 2.520907 5.592457 5.772725 4.465383 17 S 3.038295 3.586781 2.500212 3.480877 3.989287 18 O 3.597010 4.513311 2.948492 3.507355 4.343621 19 O 2.391355 2.020701 3.671548 3.852749 3.165887 11 12 13 14 15 11 C 0.000000 12 C 3.015783 0.000000 13 H 1.080815 2.802482 0.000000 14 H 1.079851 4.095453 1.800279 0.000000 15 H 2.812187 1.081857 2.228628 3.845135 0.000000 16 H 4.094934 1.081383 3.836587 5.174409 1.803800 17 S 3.544867 4.192954 4.376679 3.884098 4.826448 18 O 4.759868 5.564628 5.687507 4.893040 6.242250 19 O 4.043051 3.353623 4.629010 4.742114 4.248251 16 17 18 19 16 H 0.000000 17 S 4.833212 0.000000 18 O 6.149482 1.453605 0.000000 19 O 3.667462 1.695874 2.674488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144066 0.9922118 0.8768484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0271955082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000496 0.000007 0.000770 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) = -0.326973165341E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000926623 0.000315580 -0.001008610 2 6 -0.000463319 0.000133771 -0.001004500 3 6 0.000062068 0.000405518 -0.000694242 4 6 -0.000089469 0.000576984 -0.000746985 5 6 0.000979684 0.000756827 -0.000117973 6 6 0.000868833 0.000702505 -0.000129153 7 1 -0.000089465 0.000020962 -0.000076189 8 1 0.000001826 0.000050886 -0.000051862 9 1 0.000199145 0.000091313 0.000013081 10 1 0.000185360 0.000113201 0.000022061 11 6 0.000610059 -0.000044047 0.001564973 12 6 0.000122429 -0.000953843 0.001520088 13 1 0.000063307 0.000013284 0.000218981 14 1 0.000063949 -0.000048717 0.000217392 15 1 0.000048878 -0.000160874 0.000240831 16 1 0.000006831 -0.000100513 0.000194629 17 16 -0.000067075 0.002416377 -0.000493410 18 8 0.000664937 -0.003663004 0.000477603 19 8 -0.002241356 -0.000626210 -0.000146714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663004 RMS 0.000833552 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012463242 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30199 NET REACTION COORDINATE UP TO THIS POINT = 4.53751 # 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 0.517472 -1.453799 -0.160494 2 6 0 1.586069 -0.359347 -0.203897 3 6 0 1.084028 0.930875 0.333565 4 6 0 -0.311186 0.823680 0.889319 5 6 0 -0.494773 -0.386722 1.740511 6 6 0 -0.064474 -1.549855 1.224853 7 1 0 0.835453 -2.419752 -0.600316 8 1 0 -0.673211 1.750885 1.368413 9 1 0 -0.986570 -0.274455 2.700353 10 1 0 -0.142301 -2.517635 1.697884 11 6 0 1.738760 2.093537 0.264297 12 6 0 2.794144 -0.556286 -0.732562 13 1 0 2.724421 2.197732 -0.166486 14 1 0 1.345361 3.025548 0.642348 15 1 0 3.552257 0.213022 -0.794376 16 1 0 3.118386 -1.502842 -1.142909 17 16 0 -1.276513 0.476040 -0.692071 18 8 0 -2.674951 0.366240 -0.309270 19 8 0 -0.528439 -1.004018 -1.058293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530231 0.000000 3 C 2.500350 1.485121 0.000000 4 C 2.641154 2.488825 1.505648 0.000000 5 C 2.403562 2.848047 2.491621 1.491075 0.000000 6 C 1.505681 2.486550 2.875322 2.409796 1.343107 7 H 1.107980 2.228417 3.487208 3.748819 3.373748 8 H 3.745034 3.468368 2.198002 1.104672 2.177077 9 H 3.440557 3.880765 3.367771 2.223035 1.084327 10 H 2.240673 3.355926 3.906081 3.441901 2.160287 11 C 3.775657 2.501832 1.336134 2.491078 3.649598 12 C 2.513170 1.333310 2.504550 3.765352 4.118472 13 H 4.266654 2.799267 2.132104 3.495376 4.547444 14 H 4.625420 3.497369 2.133377 2.766472 4.029348 15 H 3.519946 2.131236 2.807084 4.258395 4.812879 16 H 2.780701 2.130099 3.498796 4.615693 4.755497 17 S 2.687980 3.021682 2.613610 1.885075 2.696837 18 O 3.677805 4.323641 3.855123 2.689471 3.085730 19 O 1.449923 2.369965 2.877695 2.679715 2.866267 6 7 8 9 10 6 C 0.000000 7 H 2.213104 0.000000 8 H 3.359472 4.852439 0.000000 9 H 2.157314 4.337796 2.444230 0.000000 10 H 1.080006 2.499461 4.314009 2.597997 0.000000 11 C 4.177155 4.683300 2.674712 4.355361 5.182323 12 C 3.604213 2.706744 4.664727 5.114501 4.286801 13 H 4.874235 5.007751 3.754928 5.301124 5.824831 14 H 4.822993 5.608521 2.495309 4.534678 5.835595 15 H 4.501752 3.788163 4.989715 5.749062 5.226625 16 H 3.967255 2.519309 5.591930 5.755889 4.442070 17 S 3.041034 3.585307 2.496958 3.486524 3.995048 18 O 3.583231 4.491035 2.956151 3.509837 4.331249 19 O 2.392897 2.018476 3.674146 3.856107 3.168067 11 12 13 14 15 11 C 0.000000 12 C 3.021444 0.000000 13 H 1.080721 2.812458 0.000000 14 H 1.079968 4.101084 1.800361 0.000000 15 H 2.818848 1.081846 2.240231 3.852905 0.000000 16 H 4.100920 1.081428 3.847449 5.180452 1.803859 17 S 3.552860 4.199712 4.387247 3.892929 4.837010 18 O 4.774241 5.562484 5.703330 4.913289 6.247954 19 O 4.060084 3.368400 4.650550 4.758225 4.266488 16 17 18 19 16 H 0.000000 17 S 4.840906 0.000000 18 O 6.144199 1.454036 0.000000 19 O 3.681755 1.698324 2.654460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6169456 0.9921743 0.8763385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0619144795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000584 -0.000002 0.000755 Rot= 1.000000 -0.000031 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) = -0.331346004771E-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=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.53D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-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 -0.000583817 0.000327928 -0.000708966 2 6 -0.000133270 0.000127611 -0.000674501 3 6 0.000207074 0.000388987 -0.000461813 4 6 0.000032156 0.000499621 -0.000556327 5 6 0.000738475 0.000651422 -0.000108055 6 6 0.000477306 0.000584394 -0.000207669 7 1 -0.000060633 0.000023683 -0.000054524 8 1 0.000010933 0.000047095 -0.000047104 9 1 0.000149383 0.000073455 -0.000000976 10 1 0.000098294 0.000077629 -0.000002889 11 6 0.000757070 -0.000156026 0.001162049 12 6 0.000103786 -0.000725212 0.001157295 13 1 0.000074890 -0.000019007 0.000157013 14 1 0.000092623 -0.000048324 0.000154345 15 1 0.000027438 -0.000135083 0.000177232 16 1 -0.000002375 -0.000073996 0.000146412 17 16 -0.000883308 0.001163172 -0.000200039 18 8 0.000193038 -0.002724118 0.000324506 19 8 -0.001299062 -0.000083231 -0.000255990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724118 RMS 0.000585195 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017196453 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30180 NET REACTION COORDINATE UP TO THIS POINT = 4.83931 # 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 0.511834 -1.449815 -0.168094 2 6 0 1.583441 -0.357850 -0.209674 3 6 0 1.085932 0.933782 0.328810 4 6 0 -0.310537 0.829634 0.882680 5 6 0 -0.487023 -0.379047 1.738742 6 6 0 -0.060251 -1.543004 1.222172 7 1 0 0.827948 -2.416588 -0.607756 8 1 0 -0.671258 1.757664 1.361297 9 1 0 -0.969711 -0.264318 2.702780 10 1 0 -0.132394 -2.509589 1.698405 11 6 0 1.749400 2.092287 0.276854 12 6 0 2.797323 -0.564684 -0.720654 13 1 0 2.738474 2.194529 -0.146442 14 1 0 1.359640 3.022782 0.662451 15 1 0 3.561984 0.198759 -0.773158 16 1 0 3.120002 -1.514347 -1.125112 17 16 0 -1.280967 0.479786 -0.692765 18 8 0 -2.676196 0.343722 -0.305470 19 8 0 -0.537193 -1.003179 -1.061395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530509 0.000000 3 C 2.501607 1.485192 0.000000 4 C 2.641270 2.488073 1.505903 0.000000 5 C 2.404222 2.843166 2.487089 1.491609 0.000000 6 C 1.506255 2.481228 2.871637 2.409835 1.343046 7 H 1.108098 2.228821 3.488365 3.749067 3.374430 8 H 3.745220 3.467999 2.198301 1.104733 2.177600 9 H 3.441264 3.874238 3.361077 2.223512 1.084214 10 H 2.240975 3.348856 3.900886 3.442027 2.160231 11 C 3.778364 2.503482 1.336047 2.490915 3.639532 12 C 2.512417 1.333188 2.505122 3.764783 4.107313 13 H 4.270789 2.802274 2.132192 3.495497 4.536634 14 H 4.627386 3.498480 2.133109 2.765482 4.017587 15 H 3.519561 2.131187 2.808100 4.258664 4.799787 16 H 2.778954 2.129914 3.499238 4.614550 4.743543 17 S 2.685662 3.023218 2.617620 1.883124 2.698179 18 O 3.660490 4.318089 3.860581 2.691497 3.081181 19 O 1.448423 2.374651 2.884272 2.681418 2.869289 6 7 8 9 10 6 C 0.000000 7 H 2.213749 0.000000 8 H 3.359627 4.852749 0.000000 9 H 2.157395 4.338605 2.444803 0.000000 10 H 1.079949 2.499857 4.314332 2.598289 0.000000 11 C 4.169388 4.686316 2.673495 4.339616 5.170998 12 C 3.591297 2.705686 4.664641 5.099084 4.268225 13 H 4.865708 5.012517 3.753719 5.283429 5.811546 14 H 4.814122 5.610960 2.492681 4.515954 5.822928 15 H 4.487278 3.787129 4.990634 5.729995 5.205017 16 H 3.952793 2.516984 5.591238 5.739432 4.420502 17 S 3.041185 3.583816 2.494772 3.490028 3.996658 18 O 3.568836 4.470986 2.965994 3.511605 4.315997 19 O 2.394485 2.016711 3.675550 3.860310 3.170114 11 12 13 14 15 11 C 0.000000 12 C 3.025336 0.000000 13 H 1.080695 2.818943 0.000000 14 H 1.080009 4.104853 1.800415 0.000000 15 H 2.823727 1.081807 2.248120 3.858290 0.000000 16 H 4.105103 1.081466 3.854753 5.184573 1.803871 17 S 3.566993 4.210005 4.403943 3.908483 4.851764 18 O 4.794004 5.563901 5.724459 4.939859 6.257367 19 O 4.074473 3.380441 4.668241 4.772629 4.281470 16 17 18 19 16 H 0.000000 17 S 4.850981 0.000000 18 O 6.141674 1.454365 0.000000 19 O 3.693295 1.699492 2.638352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213538 0.9907500 0.8749465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0683159114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000655 -0.000008 0.000693 Rot= 1.000000 -0.000020 0.000125 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) = -0.334482325962E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319383 0.000276888 -0.000463139 2 6 0.000074087 0.000077457 -0.000403518 3 6 0.000254619 0.000328896 -0.000315357 4 6 0.000053070 0.000411572 -0.000463805 5 6 0.000454944 0.000538927 -0.000147254 6 6 0.000204746 0.000472321 -0.000211011 7 1 -0.000038246 0.000019534 -0.000035054 8 1 0.000012849 0.000041019 -0.000045694 9 1 0.000096603 0.000058929 -0.000015584 10 1 0.000043709 0.000053767 -0.000009734 11 6 0.000719191 -0.000253825 0.000818659 12 6 0.000100129 -0.000511146 0.000836976 13 1 0.000064918 -0.000042065 0.000120025 14 1 0.000089914 -0.000041966 0.000097871 15 1 0.000012172 -0.000102185 0.000121850 16 1 -0.000002899 -0.000049068 0.000105428 17 16 -0.001211675 0.000447932 -0.000025664 18 8 -0.000030052 -0.001940147 0.000383623 19 8 -0.000578696 0.000213160 -0.000348617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940147 RMS 0.000428520 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.023004104 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30161 NET REACTION COORDINATE UP TO THIS POINT = 5.14092 # 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 0.507669 -1.445536 -0.174782 2 6 0 1.582733 -0.356758 -0.213805 3 6 0 1.088748 0.936405 0.324410 4 6 0 -0.309622 0.836193 0.875035 5 6 0 -0.481220 -0.370525 1.735714 6 6 0 -0.058348 -1.535658 1.218640 7 1 0 0.821572 -2.413325 -0.613963 8 1 0 -0.668650 1.765609 1.352280 9 1 0 -0.956733 -0.253136 2.702865 10 1 0 -0.127422 -2.501188 1.697394 11 6 0 1.762206 2.089687 0.288691 12 6 0 2.801374 -0.572746 -0.709203 13 1 0 2.755306 2.187701 -0.126143 14 1 0 1.376911 3.019805 0.679610 15 1 0 3.571819 0.185284 -0.753838 16 1 0 3.122308 -1.525342 -1.108170 17 16 0 -1.287977 0.481526 -0.693087 18 8 0 -2.679102 0.321828 -0.298915 19 8 0 -0.541652 -0.999368 -1.066329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530595 0.000000 3 C 2.502097 1.485250 0.000000 4 C 2.641282 2.487914 1.506211 0.000000 5 C 2.404901 2.839140 2.482871 1.492107 0.000000 6 C 1.506692 2.476863 2.868200 2.409747 1.343027 7 H 1.108165 2.229116 3.488928 3.749144 3.375098 8 H 3.745277 3.467822 2.198305 1.104752 2.178352 9 H 3.441968 3.868667 3.355004 2.224040 1.084100 10 H 2.241157 3.343036 3.896306 3.442032 2.160177 11 C 3.779745 2.503959 1.335994 2.491489 3.630355 12 C 2.511662 1.333100 2.505789 3.764733 4.098041 13 H 4.272546 2.803014 2.132172 3.496101 4.526161 14 H 4.628697 3.498819 2.133017 2.765998 4.007786 15 H 3.519076 2.131176 2.809350 4.259401 4.788938 16 H 2.777394 2.129734 3.499693 4.613903 4.733571 17 S 2.684502 3.028764 2.625079 1.882014 2.697392 18 O 3.646162 4.316360 3.868195 2.693913 3.074045 19 O 1.447410 2.377552 2.887832 2.681794 2.872376 6 7 8 9 10 6 C 0.000000 7 H 2.214270 0.000000 8 H 3.359865 4.852872 0.000000 9 H 2.157517 4.339370 2.445896 0.000000 10 H 1.079919 2.500136 4.314810 2.598550 0.000000 11 C 4.162012 4.687931 2.673071 4.325469 5.160549 12 C 3.580752 2.704887 4.664620 5.086032 4.253050 13 H 4.856798 5.014652 3.753315 5.266898 5.798369 14 H 4.806534 5.612543 2.491949 4.500178 5.812079 15 H 4.475536 3.786316 4.991467 5.713912 5.187490 16 H 3.940904 2.515181 5.590665 5.725475 4.402750 17 S 3.039032 3.582823 2.493184 3.490264 3.994730 18 O 3.552686 4.453655 2.975377 3.508251 4.297178 19 O 2.396304 2.015512 3.675717 3.864709 3.172572 11 12 13 14 15 11 C 0.000000 12 C 3.027245 0.000000 13 H 1.080714 2.821728 0.000000 14 H 1.079995 4.106619 1.800447 0.000000 15 H 2.826362 1.081752 2.251748 3.860947 0.000000 16 H 4.107254 1.081486 3.858206 5.186611 1.803844 17 S 3.585205 4.223096 4.424998 3.927950 4.869197 18 O 4.816205 5.568143 5.748402 4.968685 6.268941 19 O 4.084863 3.389006 4.680950 4.783612 4.292050 16 17 18 19 16 H 0.000000 17 S 4.863170 0.000000 18 O 6.141929 1.454683 0.000000 19 O 3.701756 1.699811 2.627390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275729 0.9883639 0.8729547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0634603003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000650 -0.000003 0.000585 Rot= 1.000000 -0.000001 0.000135 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) = -0.336761058210E-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=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-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=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-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=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159340 0.000211537 -0.000290852 2 6 0.000154007 0.000027539 -0.000215655 3 6 0.000248418 0.000256502 -0.000212397 4 6 0.000048118 0.000324521 -0.000389491 5 6 0.000211489 0.000421871 -0.000176880 6 6 0.000026515 0.000364011 -0.000184726 7 1 -0.000024149 0.000014399 -0.000020879 8 1 0.000012171 0.000032634 -0.000042529 9 1 0.000049140 0.000045655 -0.000020512 10 1 0.000010457 0.000037022 -0.000009921 11 6 0.000571215 -0.000277618 0.000542238 12 6 0.000097538 -0.000345336 0.000584042 13 1 0.000040013 -0.000048047 0.000091034 14 1 0.000071363 -0.000032635 0.000057805 15 1 0.000005858 -0.000070300 0.000080509 16 1 -0.000000498 -0.000030573 0.000073362 17 16 -0.001160389 0.000098306 0.000013487 18 8 -0.000042974 -0.001357537 0.000497439 19 8 -0.000158950 0.000328051 -0.000376075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357537 RMS 0.000324965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027917625 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30181 NET REACTION COORDINATE UP TO THIS POINT = 5.44273 # 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 0.504680 -1.441314 -0.180482 2 6 0 1.583531 -0.356255 -0.216301 3 6 0 1.092123 0.938535 0.320457 4 6 0 -0.308582 0.843008 0.866666 5 6 0 -0.478179 -0.361677 1.731378 6 6 0 -0.059061 -1.528228 1.214422 7 1 0 0.816163 -2.410293 -0.618809 8 1 0 -0.665668 1.774228 1.341858 9 1 0 -0.949186 -0.241553 2.700283 10 1 0 -0.127569 -2.492833 1.695101 11 6 0 1.775407 2.086330 0.299037 12 6 0 2.805991 -0.580206 -0.698437 13 1 0 2.772684 2.178997 -0.106984 14 1 0 1.394477 3.016866 0.693120 15 1 0 3.581264 0.173171 -0.736595 16 1 0 3.125326 -1.535385 -1.092486 17 16 0 -1.296194 0.481867 -0.693397 18 8 0 -2.682045 0.300898 -0.288600 19 8 0 -0.542368 -0.993331 -1.072917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530541 0.000000 3 C 2.501942 1.485285 0.000000 4 C 2.641219 2.488200 1.506467 0.000000 5 C 2.405584 2.836217 2.479333 1.492567 0.000000 6 C 1.507022 2.473580 2.865190 2.409555 1.343035 7 H 1.108184 2.229336 3.488986 3.749087 3.375726 8 H 3.745257 3.467811 2.198061 1.104758 2.179213 9 H 3.442667 3.864488 3.350092 2.224589 1.084000 10 H 2.241259 3.338605 3.892503 3.441933 2.160108 11 C 3.780074 2.503720 1.335953 2.492200 3.622566 12 C 2.511139 1.333048 2.506404 3.765056 4.091152 13 H 4.272693 2.802417 2.132074 3.496722 4.516936 14 H 4.629286 3.498676 2.133015 2.766981 3.999921 15 H 3.518692 2.131182 2.810510 4.260285 4.780798 16 H 2.776399 2.129597 3.500087 4.613757 4.726209 17 S 2.684186 3.036921 2.634484 1.881382 2.694485 18 O 3.633484 4.316504 3.875806 2.694781 3.062081 19 O 1.446872 2.378887 2.888799 2.681190 2.875270 6 7 8 9 10 6 C 0.000000 7 H 2.214677 0.000000 8 H 3.360123 4.852861 0.000000 9 H 2.157692 4.340077 2.447258 0.000000 10 H 1.079911 2.500325 4.315338 2.598789 0.000000 11 C 4.155506 4.688519 2.672776 4.313749 5.151606 12 C 3.572996 2.704621 4.664609 5.076154 4.241809 13 H 4.848548 5.015130 3.753032 5.252821 5.786621 14 H 4.800250 5.613347 2.491828 4.487622 5.803220 15 H 4.466900 3.786020 4.991972 5.701676 5.174569 16 H 3.932201 2.514373 5.590279 5.714959 4.389610 17 S 3.034923 3.582207 2.491993 3.487236 3.989918 18 O 3.533387 4.438136 2.982427 3.497209 4.273798 19 O 2.398254 2.014845 3.675014 3.868812 3.175293 11 12 13 14 15 11 C 0.000000 12 C 3.027783 0.000000 13 H 1.080742 2.822078 0.000000 14 H 1.079956 4.107033 1.800457 0.000000 15 H 2.827336 1.081703 2.252454 3.861699 0.000000 16 H 4.107973 1.081489 3.859043 5.187217 1.803803 17 S 3.604714 4.237446 4.447461 3.948210 4.887408 18 O 4.837557 5.573405 5.771855 4.995827 6.280609 19 O 4.091290 3.394469 4.688952 4.790818 4.298626 16 17 18 19 16 H 0.000000 17 S 4.876313 0.000000 18 O 6.143592 1.455057 0.000000 19 O 3.707586 1.699558 2.620762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349757 0.9857141 0.8708060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0663743355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000565 0.000011 0.000454 Rot= 1.000000 0.000019 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) = -0.338431271016E-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=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-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=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-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=4.10D-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 -0.000081096 0.000153287 -0.000185782 2 6 0.000153167 -0.000002473 -0.000101927 3 6 0.000207393 0.000186970 -0.000138049 4 6 0.000039622 0.000243538 -0.000304191 5 6 0.000059689 0.000306739 -0.000171839 6 6 -0.000072403 0.000263168 -0.000155460 7 1 -0.000015837 0.000010727 -0.000012221 8 1 0.000010640 0.000023317 -0.000035575 9 1 0.000017801 0.000033048 -0.000018130 10 1 -0.000007813 0.000024764 -0.000009553 11 6 0.000397966 -0.000232060 0.000327134 12 6 0.000080112 -0.000231155 0.000404534 13 1 0.000016066 -0.000041198 0.000064549 14 1 0.000049742 -0.000022328 0.000031035 15 1 0.000003027 -0.000046629 0.000053085 16 1 0.000000543 -0.000018883 0.000050301 17 16 -0.000928817 -0.000040851 0.000020455 18 8 0.000043585 -0.000938729 0.000523148 19 8 0.000026615 0.000328748 -0.000341513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938729 RMS 0.000243777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032163668 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 5.74497 # 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 0.502316 -1.437266 -0.185542 2 6 0 1.585188 -0.356262 -0.217439 3 6 0 1.095733 0.940279 0.316916 4 6 0 -0.307385 0.849801 0.858198 5 6 0 -0.477540 -0.353016 1.726123 6 6 0 -0.062183 -1.521097 1.209522 7 1 0 0.811343 -2.407489 -0.622812 8 1 0 -0.662415 1.783000 1.331038 9 1 0 -0.946314 -0.230298 2.695698 10 1 0 -0.132327 -2.484989 1.691414 11 6 0 1.787765 2.082946 0.307230 12 6 0 2.810845 -0.587263 -0.687935 13 1 0 2.788908 2.170083 -0.090460 14 1 0 1.410645 3.014378 0.702739 15 1 0 3.590271 0.162029 -0.720471 16 1 0 3.128737 -1.544736 -1.077542 17 16 0 -1.304520 0.481510 -0.693693 18 8 0 -2.683959 0.280699 -0.275035 19 8 0 -0.540544 -0.985795 -1.080788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530424 0.000000 3 C 2.501465 1.485302 0.000000 4 C 2.641152 2.488658 1.506623 0.000000 5 C 2.406279 2.834130 2.476624 1.492989 0.000000 6 C 1.507279 2.471213 2.862846 2.409297 1.343060 7 H 1.108168 2.229506 3.488771 3.748984 3.376325 8 H 3.745227 3.467844 2.197659 1.104755 2.180100 9 H 3.443377 3.861443 3.346462 2.225141 1.083921 10 H 2.241308 3.335425 3.889709 3.441761 2.160019 11 C 3.779827 2.503208 1.335923 2.492763 3.616459 12 C 2.510818 1.333027 2.506934 3.765506 4.086076 13 H 4.272061 2.801336 2.131950 3.497160 4.509510 14 H 4.629388 3.498343 2.133053 2.767885 3.993983 15 H 3.518431 2.131203 2.811506 4.261098 4.774744 16 H 2.775842 2.129505 3.500417 4.613874 4.720801 17 S 2.684134 3.046161 2.644431 1.881032 2.689952 18 O 3.621016 4.316787 3.882205 2.693732 3.045408 19 O 1.446669 2.379164 2.888034 2.680194 2.878042 6 7 8 9 10 6 C 0.000000 7 H 2.214992 0.000000 8 H 3.360372 4.852802 0.000000 9 H 2.157908 4.340741 2.448726 0.000000 10 H 1.079920 2.500433 4.315853 2.598998 0.000000 11 C 4.150369 4.688538 2.672365 4.304772 5.144779 12 C 3.567447 2.704713 4.664539 5.068791 4.233784 13 H 4.841847 5.014810 3.752615 5.241792 5.777403 14 H 4.795475 5.613634 2.491713 4.478288 5.796661 15 H 4.460741 3.786080 4.992152 5.692516 5.165427 16 H 3.925964 2.514246 5.589984 5.707112 4.380152 17 S 3.029202 3.581650 2.491126 3.481803 3.982824 18 O 3.510568 4.423170 2.987142 3.479336 4.245795 19 O 2.400187 2.014586 3.673960 3.872631 3.177944 11 12 13 14 15 11 C 0.000000 12 C 3.027715 0.000000 13 H 1.080758 2.821420 0.000000 14 H 1.079913 4.106866 1.800446 0.000000 15 H 2.827565 1.081666 2.251972 3.861630 0.000000 16 H 4.108026 1.081483 3.858717 5.187173 1.803763 17 S 3.623351 4.251886 4.468928 3.967060 4.905280 18 O 4.856278 5.578235 5.792763 5.019445 6.291141 19 O 4.094483 3.397789 4.693140 4.794736 4.302437 16 17 18 19 16 H 0.000000 17 S 4.889456 0.000000 18 O 6.145214 1.455490 0.000000 19 O 3.711610 1.698966 2.616767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428810 0.9833215 0.8688065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0869391586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 0.000149 0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339620383238E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-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 -0.000045828 0.000106057 -0.000122616 2 6 0.000125850 -0.000017176 -0.000042733 3 6 0.000148961 0.000123610 -0.000086238 4 6 0.000029484 0.000164955 -0.000207747 5 6 -0.000003873 0.000196586 -0.000134664 6 6 -0.000100101 0.000171761 -0.000123172 7 1 -0.000010944 0.000008417 -0.000007844 8 1 0.000008647 0.000014205 -0.000025511 9 1 0.000003490 0.000021033 -0.000013503 10 1 -0.000013795 0.000016017 -0.000009464 11 6 0.000241445 -0.000158077 0.000161381 12 6 0.000048697 -0.000151412 0.000284464 13 1 0.000000162 -0.000029087 0.000039766 14 1 0.000030712 -0.000013170 0.000012922 15 1 -0.000000664 -0.000031476 0.000035970 16 1 -0.000000197 -0.000010992 0.000034760 17 16 -0.000672204 -0.000069488 0.000043771 18 8 0.000134116 -0.000615741 0.000423341 19 8 0.000076041 0.000273979 -0.000262881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672204 RMS 0.000171888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038908344 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.04759 # 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 0.500124 -1.433351 -0.190561 2 6 0 1.587280 -0.356715 -0.217477 3 6 0 1.099282 0.941761 0.313529 4 6 0 -0.305958 0.856267 0.850313 5 6 0 -0.478282 -0.345115 1.720460 6 6 0 -0.067020 -1.514662 1.203813 7 1 0 0.806624 -2.404697 -0.627021 8 1 0 -0.658760 1.791355 1.321044 9 1 0 -0.946110 -0.220224 2.690145 10 1 0 -0.140389 -2.478162 1.686050 11 6 0 1.798505 2.080061 0.312296 12 6 0 2.816009 -0.594437 -0.676470 13 1 0 2.802846 2.161978 -0.078389 14 1 0 1.424531 3.012751 0.707708 15 1 0 3.599341 0.150960 -0.703331 16 1 0 3.132630 -1.554088 -1.061706 17 16 0 -1.312516 0.481170 -0.693638 18 8 0 -2.684663 0.260913 -0.259505 19 8 0 -0.537271 -0.976963 -1.089618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530288 0.000000 3 C 2.500851 1.485311 0.000000 4 C 2.641125 2.489147 1.506700 0.000000 5 C 2.406977 2.832364 2.474715 1.493376 0.000000 6 C 1.507495 2.469336 2.861273 2.409017 1.343094 7 H 1.108130 2.229660 3.488419 3.748899 3.376911 8 H 3.745223 3.467845 2.197182 1.104738 2.180965 9 H 3.444087 3.858881 3.343971 2.225671 1.083859 10 H 2.241328 3.332986 3.887991 3.441554 2.159918 11 C 3.779249 2.502629 1.335904 2.493169 3.612224 12 C 2.510619 1.333026 2.507420 3.765937 4.081640 13 H 4.271007 2.800135 2.131821 3.497432 4.504129 14 H 4.629173 3.497965 2.133112 2.768637 3.990192 15 H 3.518255 2.131238 2.812413 4.261763 4.769472 16 H 2.775528 2.129443 3.500720 4.614056 4.716010 17 S 2.684053 3.055748 2.653921 1.880862 2.684504 18 O 3.608067 4.316564 3.887179 2.691539 3.025830 19 O 1.446645 2.378876 2.885936 2.679099 2.880842 6 7 8 9 10 6 C 0.000000 7 H 2.215258 0.000000 8 H 3.360603 4.852748 0.000000 9 H 2.158136 4.341381 2.450196 0.000000 10 H 1.079939 2.500505 4.316331 2.599169 0.000000 11 C 4.146929 4.688198 2.671905 4.298649 5.140418 12 C 3.562882 2.705016 4.664342 5.062378 4.227316 13 H 4.837133 5.014022 3.752132 5.233960 5.771202 14 H 4.792527 5.613560 2.491604 4.472374 5.792776 15 H 4.455748 3.786354 4.992035 5.684591 5.158197 16 H 3.920700 2.514516 5.589644 5.700149 4.372267 17 S 3.022404 3.580980 2.490567 3.475082 3.974222 18 O 3.485114 4.407905 2.990764 3.457527 4.214385 19 O 2.402099 2.014565 3.672823 3.876391 3.180479 11 12 13 14 15 11 C 0.000000 12 C 3.027526 0.000000 13 H 1.080762 2.820585 0.000000 14 H 1.079870 4.106576 1.800422 0.000000 15 H 2.827709 1.081641 2.251477 3.861435 0.000000 16 H 4.107896 1.081474 3.858084 5.186950 1.803730 17 S 3.639616 4.266373 4.487745 3.982977 4.922953 18 O 4.871863 5.582371 5.810302 5.039205 6.300617 19 O 4.094704 3.400220 4.693816 4.795505 4.304995 16 17 18 19 16 H 0.000000 17 S 4.902761 0.000000 18 O 6.146434 1.455943 0.000000 19 O 3.715107 1.698221 2.613946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6509038 0.9813754 0.8670283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1249871240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000348 0.000007 0.000234 Rot= 1.000000 0.000057 0.000151 0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340382389365E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-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 -0.000024631 0.000066977 -0.000081302 2 6 0.000104594 -0.000025462 -0.000020524 3 6 0.000086201 0.000065329 -0.000051626 4 6 0.000016068 0.000087236 -0.000111180 5 6 -0.000010571 0.000092773 -0.000080758 6 6 -0.000074675 0.000089406 -0.000084449 7 1 -0.000007384 0.000006854 -0.000005991 8 1 0.000006010 0.000005949 -0.000014149 9 1 -0.000000001 0.000009837 -0.000008059 10 1 -0.000010890 0.000009618 -0.000008684 11 6 0.000110616 -0.000081541 0.000036247 12 6 0.000006319 -0.000086824 0.000203168 13 1 -0.000008157 -0.000016018 0.000017726 14 1 0.000015163 -0.000006113 0.000000537 15 1 -0.000007164 -0.000022144 0.000025189 16 1 -0.000002222 -0.000004082 0.000024393 17 16 -0.000443185 -0.000050993 0.000076525 18 8 0.000186340 -0.000333873 0.000240925 19 8 0.000057569 0.000193071 -0.000157987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443185 RMS 0.000106088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056539450 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30255 NET REACTION COORDINATE UP TO THIS POINT = 6.35014 # 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 0.497906 -1.429637 -0.196561 2 6 0 1.589736 -0.357770 -0.216310 3 6 0 1.102204 0.942931 0.309709 4 6 0 -0.304154 0.861442 0.844281 5 6 0 -0.479004 -0.339600 1.714957 6 6 0 -0.072422 -1.510148 1.196765 7 1 0 0.801637 -2.401541 -0.633583 8 1 0 -0.654348 1.797822 1.314302 9 1 0 -0.946065 -0.213695 2.684827 10 1 0 -0.149760 -2.473879 1.677953 11 6 0 1.805726 2.078557 0.310916 12 6 0 2.822386 -0.602525 -0.660930 13 1 0 2.811852 2.156337 -0.075985 14 1 0 1.433803 3.012941 0.704150 15 1 0 3.609789 0.138792 -0.680255 16 1 0 3.138383 -1.564439 -1.040971 17 16 0 -1.319920 0.481798 -0.692466 18 8 0 -2.684523 0.242600 -0.243536 19 8 0 -0.533491 -0.966514 -1.099122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530157 0.000000 3 C 2.500112 1.485330 0.000000 4 C 2.641154 2.489608 1.506735 0.000000 5 C 2.407578 2.830160 2.473828 1.493704 0.000000 6 C 1.507685 2.467291 2.860806 2.408814 1.343136 7 H 1.108079 2.229847 3.487927 3.748855 3.377467 8 H 3.745249 3.467746 2.196707 1.104701 2.181707 9 H 3.444701 3.855858 3.342809 2.226113 1.083811 10 H 2.241365 3.330465 3.887685 3.441397 2.159842 11 C 3.778273 2.502060 1.335886 2.493480 3.610929 12 C 2.510569 1.333049 2.507908 3.766180 4.075922 13 H 4.269437 2.798927 2.131669 3.497591 4.501879 14 H 4.628572 3.497607 2.133187 2.769311 3.990000 15 H 3.518201 2.131298 2.813299 4.262087 4.762786 16 H 2.775485 2.129419 3.501038 4.614123 4.709655 17 S 2.684026 3.065566 2.661519 1.880825 2.679090 18 O 3.595335 4.316303 3.890481 2.689324 3.006487 19 O 1.446679 2.378659 2.882062 2.677841 2.883580 6 7 8 9 10 6 C 0.000000 7 H 2.215567 0.000000 8 H 3.360821 4.852711 0.000000 9 H 2.158326 4.342002 2.451457 0.000000 10 H 1.079954 2.500718 4.316745 2.599294 0.000000 11 C 4.146200 4.687382 2.671621 4.296769 5.139785 12 C 3.557348 2.705667 4.663785 5.054355 4.219715 13 H 4.835499 5.012598 3.751796 5.230782 5.769432 14 H 4.792674 5.613002 2.491821 4.471916 5.793200 15 H 4.449819 3.786976 4.991343 5.674842 5.149894 16 H 3.914036 2.515370 5.589000 5.691115 4.362512 17 S 3.015509 3.580239 2.490387 3.468370 3.965374 18 O 3.459720 4.392827 2.994526 3.435949 4.182870 19 O 2.404001 2.014596 3.671618 3.880107 3.183010 11 12 13 14 15 11 C 0.000000 12 C 3.027587 0.000000 13 H 1.080756 2.820211 0.000000 14 H 1.079831 4.106483 1.800390 0.000000 15 H 2.828383 1.081631 2.252184 3.861636 0.000000 16 H 4.107918 1.081464 3.857719 5.186854 1.803700 17 S 3.650490 4.281991 4.500630 3.992520 4.941643 18 O 4.882672 5.586994 5.822422 5.053069 6.310298 19 O 4.090550 3.403882 4.689385 4.791461 4.308586 16 17 18 19 16 H 0.000000 17 S 4.917825 0.000000 18 O 6.148782 1.456329 0.000000 19 O 3.720692 1.697482 2.611690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6587061 0.9800099 0.8654030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1740710390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000271 -0.000058 0.000139 Rot= 1.000000 0.000088 0.000152 0.000142 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) = -0.340758674418E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001192 0.000035285 -0.000050414 2 6 0.000120411 -0.000035318 -0.000029779 3 6 0.000028085 0.000005762 -0.000028636 4 6 -0.000000276 0.000017712 -0.000030115 5 6 0.000004352 0.000003962 -0.000028358 6 6 -0.000026604 0.000023607 -0.000040448 7 1 -0.000003313 0.000006085 -0.000004483 8 1 0.000002527 -0.000000263 -0.000003628 9 1 0.000000581 0.000000576 -0.000002554 10 1 -0.000003998 0.000005019 -0.000006428 11 6 0.000015592 -0.000009491 -0.000040469 12 6 -0.000066000 -0.000020049 0.000143470 13 1 -0.000006668 -0.000003283 0.000000019 14 1 0.000003517 -0.000001617 -0.000006468 15 1 -0.000021680 -0.000018121 0.000017654 16 1 -0.000007427 0.000004501 0.000017315 17 16 -0.000237394 -0.000029249 0.000089093 18 8 0.000183837 -0.000084286 0.000051038 19 8 0.000015650 0.000099170 -0.000046808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237394 RMS 0.000055730 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 = 0.000000047 at pt 33 Maximum DWI gradient std dev = 0.124987428 at pt 295 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 = 0.29878 NET REACTION COORDINATE UP TO THIS POINT = 6.64892 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000711 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 0.750289 -1.560462 0.090355 2 6 0 1.612879 -0.375363 -0.159877 3 6 0 1.104582 0.915489 0.378275 4 6 0 -0.142544 0.825336 1.166134 5 6 0 -0.519722 -0.368310 1.748262 6 6 0 -0.065865 -1.598701 1.202115 7 1 0 0.951381 -2.455796 -0.499987 8 1 0 -0.564608 1.767713 1.520771 9 1 0 -1.263377 -0.387439 2.547839 10 1 0 -0.475923 -2.534343 1.570629 11 6 0 1.728050 2.088807 0.192647 12 6 0 2.782898 -0.510431 -0.799596 13 1 0 2.647201 2.196501 -0.363016 14 1 0 1.367788 3.023640 0.594217 15 1 0 3.466124 0.308552 -0.975403 16 1 0 3.141504 -1.451801 -1.191272 17 16 0 -1.350995 0.372581 -0.776423 18 8 0 -2.708790 0.490426 -0.349804 19 8 0 -0.614473 -0.826736 -1.164726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486989 0.000000 3 C 2.517688 1.488044 0.000000 4 C 2.765227 2.506291 1.477894 0.000000 5 C 2.404747 2.861648 2.482613 1.380553 0.000000 6 C 1.379703 2.483901 2.893063 2.425517 1.420607 7 H 1.091130 2.209401 3.487173 3.839070 3.402406 8 H 3.853802 3.486948 2.194944 1.091779 2.148572 9 H 3.386748 3.950281 3.465813 2.153183 1.092114 10 H 2.154820 3.466834 3.977567 3.400323 2.173745 11 C 3.779371 2.491922 1.341584 2.458284 3.675574 12 C 2.454807 1.340309 2.497473 3.769161 4.173616 13 H 4.233036 2.779492 2.137798 3.464257 4.589680 14 H 4.652867 3.490265 2.135465 2.727771 4.049672 15 H 3.464796 2.137133 2.788853 4.227970 4.874778 16 H 2.715195 2.135225 3.495224 4.639794 4.818650 17 S 2.983849 3.118350 2.767298 2.332139 2.759343 18 O 4.045381 4.411631 3.905455 2.999308 3.151401 19 O 1.994031 2.484866 2.893329 2.895681 2.950361 6 7 8 9 10 6 C 0.000000 7 H 2.160221 0.000000 8 H 3.418045 4.921353 0.000000 9 H 2.170752 4.297965 2.487534 0.000000 10 H 1.085990 2.516111 4.303258 2.486809 0.000000 11 C 4.223136 4.662228 2.668951 4.541736 5.303758 12 C 3.647826 2.688617 4.666887 5.252884 4.509335 13 H 4.920765 4.953629 3.748098 5.517468 5.989472 14 H 4.877596 5.603115 2.483951 4.730236 5.936651 15 H 4.566634 3.767170 4.960528 5.938503 5.486717 16 H 4.004635 2.506495 5.608539 5.875100 4.678223 17 S 3.074432 3.657468 2.800339 3.411163 3.837266 18 O 3.709172 4.701025 3.118978 3.355026 4.221727 19 O 2.549282 2.355337 3.734374 3.794364 3.227582 11 12 13 14 15 11 C 0.000000 12 C 2.975448 0.000000 13 H 1.079444 2.745268 0.000000 14 H 1.079333 4.053999 1.799264 0.000000 15 H 2.748554 1.080943 2.147092 3.773384 0.000000 16 H 4.055735 1.080826 3.773652 5.134551 1.803003 17 S 3.655824 4.227212 4.413974 4.037146 4.821652 18 O 4.747064 5.600237 5.621166 4.891506 6.209187 19 O 3.978727 3.431544 4.518985 4.674252 4.239810 16 17 18 19 16 H 0.000000 17 S 4.866520 0.000000 18 O 6.221435 1.428109 0.000000 19 O 3.807725 1.460002 2.604837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5528539 0.9379053 0.8568973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4215137495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= -0.008329 0.000048 -0.007835 Rot= 0.999999 -0.000733 -0.000756 -0.000744 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) = 0.612816144570E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-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=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002923310 -0.001178281 0.002460634 2 6 0.000281034 -0.000332442 0.000455136 3 6 0.000161932 -0.000159960 0.000240998 4 6 0.001664339 0.000469841 0.002330933 5 6 -0.000102278 0.000042331 0.000298047 6 6 0.000163045 -0.000285005 0.000257642 7 1 0.000290762 -0.000114713 0.000238890 8 1 0.000126830 0.000030485 0.000155799 9 1 -0.000066395 -0.000027081 -0.000135115 10 1 -0.000113206 0.000077179 -0.000097839 11 6 -0.000117440 -0.000097865 -0.000177570 12 6 -0.000076698 0.000221596 -0.000200416 13 1 -0.000044720 0.000000233 -0.000073262 14 1 0.000008282 -0.000008336 0.000008149 15 1 -0.000074203 0.000031781 -0.000117707 16 1 0.000030233 0.000016574 0.000031295 17 16 -0.002362407 -0.000206770 -0.002321661 18 8 -0.000273882 0.000503640 -0.000115985 19 8 -0.002418539 0.001016792 -0.003237968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003237968 RMS 0.000976444 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 = 0.000005469 at pt 19 Maximum DWI gradient std dev = 0.047676565 at pt 19 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 = 0.30305 NET REACTION COORDINATE UP TO THIS POINT = 0.30305 # 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 0.768641 -1.568759 0.109203 2 6 0 1.614603 -0.377086 -0.156711 3 6 0 1.105831 0.914238 0.380147 4 6 0 -0.131790 0.826121 1.182901 5 6 0 -0.520014 -0.365030 1.749560 6 6 0 -0.063074 -1.601231 1.201390 7 1 0 0.970565 -2.462360 -0.482962 8 1 0 -0.555962 1.769790 1.531502 9 1 0 -1.272130 -0.389840 2.540933 10 1 0 -0.487039 -2.532893 1.565207 11 6 0 1.727372 2.088267 0.191255 12 6 0 2.782767 -0.508883 -0.801218 13 1 0 2.643765 2.196521 -0.369079 14 1 0 1.368262 3.023017 0.594184 15 1 0 3.461072 0.312212 -0.984789 16 1 0 3.143964 -1.450552 -1.189780 17 16 0 -1.356338 0.371161 -0.782726 18 8 0 -2.710412 0.493062 -0.350282 19 8 0 -0.627659 -0.819913 -1.180408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485411 0.000000 3 C 2.520393 1.488148 0.000000 4 C 2.774716 2.508417 1.477797 0.000000 5 C 2.408395 2.861923 2.480966 1.375013 0.000000 6 C 1.373200 2.481445 2.892812 2.428395 1.427402 7 H 1.090851 2.206715 3.487789 3.847648 3.406579 8 H 3.863084 3.488623 2.195255 1.091768 2.146229 9 H 3.386429 3.951034 3.467609 2.150160 1.092046 10 H 2.150868 3.468343 3.977978 3.399314 2.175937 11 C 3.781499 2.492341 1.341766 2.456187 3.673925 12 C 2.451307 1.340660 2.496600 3.770094 4.175587 13 H 4.233459 2.779880 2.137951 3.462708 4.589083 14 H 4.656088 3.490735 2.135798 2.724536 4.047141 15 H 3.461799 2.137825 2.787946 4.227486 4.876922 16 H 2.709887 2.135066 3.494408 4.641488 4.821080 17 S 3.012368 3.127020 2.776595 2.360126 2.766566 18 O 4.070140 4.415923 3.908277 3.018422 3.153332 19 O 2.042919 2.504353 2.906475 2.922420 2.967022 6 7 8 9 10 6 C 0.000000 7 H 2.155689 0.000000 8 H 3.422820 4.929447 0.000000 9 H 2.173398 4.297553 2.489146 0.000000 10 H 1.086325 2.514872 4.303367 2.482153 0.000000 11 C 4.223561 4.662138 2.666703 4.545218 5.305325 12 C 3.647256 2.683549 4.667017 5.256076 4.515331 13 H 4.921004 4.951540 3.746006 5.521926 5.992559 14 H 4.878637 5.604264 2.480278 4.733825 5.937438 15 H 4.567302 3.762008 4.959114 5.943634 5.494059 16 H 4.003185 2.499402 5.609405 5.877517 4.684612 17 S 3.082139 3.678746 2.820003 3.410707 3.834318 18 O 3.715124 4.722469 3.132539 3.347729 4.215315 19 O 2.569470 2.395491 3.750488 3.801142 3.239208 11 12 13 14 15 11 C 0.000000 12 C 2.973894 0.000000 13 H 1.079569 2.743224 0.000000 14 H 1.079385 4.052443 1.799411 0.000000 15 H 2.746482 1.080737 2.144227 3.771137 0.000000 16 H 4.054285 1.080825 3.771590 5.133076 1.802752 17 S 3.661470 4.231667 4.416318 4.043720 4.822006 18 O 4.746775 5.601987 5.618661 4.891654 6.206652 19 O 3.985617 3.445509 4.523201 4.679850 4.247081 16 17 18 19 16 H 0.000000 17 S 4.872067 0.000000 18 O 6.225440 1.426670 0.000000 19 O 3.823994 1.451820 2.598245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5456246 0.9331679 0.8546133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0276495387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000024 -0.000017 0.000011 Rot= 1.000000 0.000030 0.000009 -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) = 0.534820558693E-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=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-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 0.004339596 -0.001797502 0.004088932 2 6 0.000553748 -0.000471018 0.000816255 3 6 0.000331211 -0.000294931 0.000545403 4 6 0.002615133 0.000395983 0.003767071 5 6 -0.000088296 0.000312280 0.000363073 6 6 0.000381104 -0.000435152 0.000222406 7 1 0.000452922 -0.000182659 0.000384742 8 1 0.000202592 0.000041247 0.000249186 9 1 -0.000130592 -0.000039615 -0.000163194 10 1 -0.000176307 0.000074019 -0.000119158 11 6 -0.000174042 -0.000153554 -0.000348722 12 6 -0.000065375 0.000394095 -0.000386602 13 1 -0.000081262 0.000000246 -0.000127012 14 1 0.000011106 -0.000014882 0.000000915 15 1 -0.000122283 0.000061520 -0.000195818 16 1 0.000052501 0.000031530 0.000034678 17 16 -0.003675904 -0.000588002 -0.003867950 18 8 -0.000538568 0.000878223 -0.000157286 19 8 -0.003887287 0.001788174 -0.005106920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005106920 RMS 0.001554453 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 = 0.000004731 at pt 14 Maximum DWI gradient std dev = 0.026083422 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30304 NET REACTION COORDINATE UP TO THIS POINT = 0.60610 # 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 0.786539 -1.576460 0.127550 2 6 0 1.616968 -0.378916 -0.152914 3 6 0 1.107554 0.912818 0.382715 4 6 0 -0.120832 0.826801 1.199417 5 6 0 -0.520344 -0.362422 1.751015 6 6 0 -0.060673 -1.603466 1.201304 7 1 0 0.992054 -2.469837 -0.463455 8 1 0 -0.545758 1.771586 1.544005 9 1 0 -1.280196 -0.391925 2.534712 10 1 0 -0.496788 -2.531642 1.560551 11 6 0 1.726668 2.087653 0.189614 12 6 0 2.782720 -0.507144 -0.803103 13 1 0 2.639808 2.196577 -0.376072 14 1 0 1.368701 3.022343 0.593826 15 1 0 3.455468 0.316341 -0.995173 16 1 0 3.146734 -1.448986 -1.188603 17 16 0 -1.362110 0.369950 -0.789182 18 8 0 -2.712415 0.496031 -0.350687 19 8 0 -0.640299 -0.813790 -1.196698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484043 0.000000 3 C 2.522829 1.488280 0.000000 4 C 2.783502 2.510478 1.477610 0.000000 5 C 2.411944 2.862398 2.479624 1.370446 0.000000 6 C 1.368008 2.479497 2.892495 2.431012 1.433063 7 H 1.090709 2.204293 3.488797 3.856356 3.410634 8 H 3.871792 3.490211 2.195340 1.091752 2.144175 9 H 3.386583 3.951842 3.469120 2.147657 1.091982 10 H 2.147742 3.469605 3.978130 3.398662 2.177694 11 C 3.783308 2.492654 1.341949 2.454120 3.672861 12 C 2.448324 1.340958 2.495724 3.770956 4.177882 13 H 4.233680 2.780138 2.138130 3.461154 4.589067 14 H 4.658896 3.491105 2.136085 2.721369 4.045270 15 H 3.459246 2.138426 2.786945 4.226904 4.879483 16 H 2.705369 2.134920 3.493624 4.643148 4.823840 17 S 3.040658 3.136964 2.786986 2.388307 2.774444 18 O 4.094705 4.421334 3.912001 3.037850 3.155830 19 O 2.090733 2.524649 2.920738 2.950043 2.984482 6 7 8 9 10 6 C 0.000000 7 H 2.151803 0.000000 8 H 3.426912 4.938060 0.000000 9 H 2.175556 4.297655 2.490317 0.000000 10 H 1.086631 2.513379 4.303539 2.478125 0.000000 11 C 4.224034 4.662283 2.664243 4.548519 5.306705 12 C 3.647527 2.678435 4.666936 5.259427 4.521132 13 H 4.921488 4.949561 3.743681 5.526250 5.995399 14 H 4.879574 5.605689 2.476365 4.737184 5.938127 15 H 4.568744 3.756851 4.957316 5.948802 5.501188 16 H 4.002871 2.492112 5.610144 5.880319 4.690975 17 S 3.090330 3.703049 2.841615 3.411075 3.832657 18 O 3.721330 4.746807 3.148222 3.341443 4.210539 19 O 2.590360 2.438178 3.768894 3.809312 3.251774 11 12 13 14 15 11 C 0.000000 12 C 2.972155 0.000000 13 H 1.079671 2.740965 0.000000 14 H 1.079431 4.050696 1.799529 0.000000 15 H 2.744088 1.080559 2.140999 3.768549 0.000000 16 H 4.052639 1.080824 3.769258 5.131396 1.802529 17 S 3.667301 4.236638 4.418436 4.050337 4.822278 18 O 4.746645 5.604243 5.615941 4.891816 6.204066 19 O 3.992839 3.459191 4.527123 4.685933 4.253600 16 17 18 19 16 H 0.000000 17 S 4.878292 0.000000 18 O 6.230153 1.425306 0.000000 19 O 3.839942 1.445102 2.593266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5381094 0.9281333 0.8521670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6117610279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430502695707E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=9.87D-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=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.62D-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=4.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.15D-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=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004966620 -0.001982595 0.004835435 2 6 0.000835779 -0.000563988 0.001174200 3 6 0.000549667 -0.000404161 0.000860606 4 6 0.003121107 0.000329621 0.004450194 5 6 -0.000102782 0.000307573 0.000460714 6 6 0.000431845 -0.000466255 0.000315420 7 1 0.000567348 -0.000213749 0.000506133 8 1 0.000275125 0.000041908 0.000335616 9 1 -0.000151640 -0.000041684 -0.000161802 10 1 -0.000187151 0.000064504 -0.000117527 11 6 -0.000209230 -0.000199199 -0.000502860 12 6 -0.000041027 0.000530440 -0.000554024 13 1 -0.000110558 0.000000645 -0.000173502 14 1 0.000011130 -0.000018553 -0.000011449 15 1 -0.000158100 0.000085939 -0.000256023 16 1 0.000069191 0.000045753 0.000027884 17 16 -0.004604101 -0.000630203 -0.004816327 18 8 -0.000793331 0.001179633 -0.000124514 19 8 -0.004469892 0.001934369 -0.006248173 ------------------------------------------------------------------- Cartesian Forces: Max 0.006248173 RMS 0.001862078 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 = 0.000003323 at pt 67 Maximum DWI gradient std dev = 0.014748704 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30308 NET REACTION COORDINATE UP TO THIS POINT = 0.90918 # 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 0.803839 -1.583455 0.145388 2 6 0 1.620050 -0.380828 -0.148358 3 6 0 1.109836 0.911219 0.386088 4 6 0 -0.109776 0.827269 1.215615 5 6 0 -0.520717 -0.360496 1.752671 6 6 0 -0.058632 -1.605425 1.201818 7 1 0 1.015442 -2.477896 -0.441739 8 1 0 -0.533950 1.773030 1.558356 9 1 0 -1.287532 -0.393751 2.529309 10 1 0 -0.505162 -2.530666 1.556631 11 6 0 1.725926 2.086966 0.187662 12 6 0 2.782738 -0.505184 -0.805308 13 1 0 2.635301 2.196636 -0.384071 14 1 0 1.369027 3.021656 0.592922 15 1 0 3.449277 0.320967 -1.006577 16 1 0 3.149722 -1.447024 -1.187977 17 16 0 -1.368288 0.368931 -0.795882 18 8 0 -2.714767 0.499372 -0.350932 19 8 0 -0.652365 -0.808399 -1.213498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482836 0.000000 3 C 2.524870 1.488400 0.000000 4 C 2.791356 2.512413 1.477368 0.000000 5 C 2.415250 2.863076 2.478611 1.366780 0.000000 6 C 1.363959 2.478021 2.892098 2.433270 1.437640 7 H 1.090650 2.202117 3.490030 3.864848 3.414469 8 H 3.879710 3.491660 2.195214 1.091723 2.142398 9 H 3.387079 3.952733 3.470406 2.145644 1.091915 10 H 2.145297 3.470637 3.978060 3.398286 2.179061 11 C 3.784709 2.492815 1.342133 2.452209 3.672428 12 C 2.445922 1.341227 2.494839 3.771763 4.180551 13 H 4.233636 2.780218 2.138336 3.459712 4.589666 14 H 4.661199 3.491333 2.136330 2.718445 4.044145 15 H 3.457194 2.138954 2.785838 4.226267 4.882488 16 H 2.701786 2.134825 3.492868 4.644781 4.827015 17 S 3.068540 3.148268 2.798612 2.416619 2.783085 18 O 4.118870 4.427915 3.916683 3.057378 3.158857 19 O 2.137245 2.545823 2.936174 2.978322 3.002683 6 7 8 9 10 6 C 0.000000 7 H 2.148516 0.000000 8 H 3.430306 4.946854 0.000000 9 H 2.177287 4.298194 2.491099 0.000000 10 H 1.086900 2.511674 4.303792 2.474795 0.000000 11 C 4.224561 4.662499 2.661653 4.551724 5.307952 12 C 3.648626 2.673408 4.666646 5.263001 4.526767 13 H 4.922193 4.947577 3.741205 5.530506 5.998017 14 H 4.880455 5.607194 2.472337 4.740454 5.938821 15 H 4.570932 3.751830 4.955145 5.954046 5.508124 16 H 4.003717 2.484899 5.610751 5.883606 4.697375 17 S 3.099046 3.729881 2.865319 3.412492 3.832358 18 O 3.727768 4.773555 3.165999 3.336234 4.207408 19 O 2.611804 2.482824 3.789587 3.818897 3.265193 11 12 13 14 15 11 C 0.000000 12 C 2.970199 0.000000 13 H 1.079754 2.738432 0.000000 14 H 1.079471 4.048732 1.799617 0.000000 15 H 2.741331 1.080421 2.137335 3.765575 0.000000 16 H 4.050761 1.080822 3.766584 5.129481 1.802341 17 S 3.673305 4.242073 4.420274 4.056923 4.822409 18 O 4.746608 5.606973 5.612934 4.891845 6.201381 19 O 4.000332 3.472534 4.530666 4.692388 4.259314 16 17 18 19 16 H 0.000000 17 S 4.885064 0.000000 18 O 6.235490 1.424078 0.000000 19 O 3.855433 1.439810 2.589939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5303427 0.9228204 0.8495800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1760979051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000126 -0.000025 0.000076 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) = 0.313749088394E-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=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.45D-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=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005051552 -0.001921160 0.005061844 2 6 0.001090085 -0.000605582 0.001461526 3 6 0.000759307 -0.000478554 0.001147870 4 6 0.003308486 0.000210956 0.004653084 5 6 -0.000108575 0.000232844 0.000524883 6 6 0.000426804 -0.000444325 0.000413382 7 1 0.000628640 -0.000219654 0.000587975 8 1 0.000325462 0.000034331 0.000394431 9 1 -0.000150449 -0.000038372 -0.000144719 10 1 -0.000170169 0.000051329 -0.000102397 11 6 -0.000231614 -0.000233261 -0.000626597 12 6 -0.000020615 0.000626432 -0.000683972 13 1 -0.000131797 -0.000000704 -0.000205951 14 1 0.000007788 -0.000019417 -0.000028472 15 1 -0.000182879 0.000100228 -0.000291730 16 1 0.000076990 0.000058620 0.000011744 17 16 -0.005135257 -0.000613395 -0.005325326 18 8 -0.000971592 0.001395066 -0.000071312 19 8 -0.004572167 0.001864619 -0.006776261 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776261 RMS 0.001987591 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 = 0.000002194 at pt 45 Maximum DWI gradient std dev = 0.010082364 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 1.21227 # 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 0.820472 -1.589753 0.162766 2 6 0 1.623824 -0.382791 -0.143076 3 6 0 1.112690 0.909457 0.390259 4 6 0 -0.098713 0.827446 1.231439 5 6 0 -0.521104 -0.359145 1.754489 6 6 0 -0.056853 -1.607156 1.202835 7 1 0 1.040142 -2.486225 -0.418265 8 1 0 -0.520841 1.774079 1.574189 9 1 0 -1.294185 -0.395352 2.524661 10 1 0 -0.512225 -2.529968 1.553429 11 6 0 1.725137 2.086211 0.185413 12 6 0 2.782795 -0.503034 -0.807820 13 1 0 2.630313 2.196644 -0.392926 14 1 0 1.369156 3.020998 0.591338 15 1 0 3.442586 0.325984 -1.018746 16 1 0 3.152773 -1.444665 -1.188092 17 16 0 -1.374812 0.368019 -0.802814 18 8 0 -2.717394 0.503070 -0.351037 19 8 0 -0.663929 -0.803556 -1.230644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481779 0.000000 3 C 2.526498 1.488493 0.000000 4 C 2.798180 2.514180 1.477094 0.000000 5 C 2.418223 2.863919 2.477853 1.363815 0.000000 6 C 1.360789 2.476938 2.891617 2.435129 1.441313 7 H 1.090649 2.200193 3.491365 3.872845 3.418014 8 H 3.886721 3.492947 2.194923 1.091689 2.140830 9 H 3.387759 3.953701 3.471490 2.144017 1.091847 10 H 2.143369 3.471484 3.977808 3.398073 2.180133 11 C 3.785715 2.492818 1.342313 2.450529 3.672515 12 C 2.444117 1.341476 2.493948 3.772512 4.183525 13 H 4.233334 2.780096 2.138553 3.458446 4.590738 14 H 4.663020 3.491419 2.136543 2.715887 4.043683 15 H 3.455647 2.139405 2.784628 4.225588 4.885803 16 H 2.699166 2.134788 3.492137 4.646373 4.830581 17 S 3.095882 3.160821 2.811449 2.444931 2.792380 18 O 4.142510 4.435557 3.922271 3.076839 3.162332 19 O 2.182462 2.567813 2.952646 3.006907 3.021410 6 7 8 9 10 6 C 0.000000 7 H 2.145723 0.000000 8 H 3.433065 4.955475 0.000000 9 H 2.178688 4.299028 2.491564 0.000000 10 H 1.087135 2.509847 4.304106 2.472112 0.000000 11 C 4.225115 4.662705 2.659050 4.554837 5.309083 12 C 3.650400 2.668640 4.666179 5.266763 4.532231 13 H 4.923028 4.945559 3.738700 5.534658 6.000392 14 H 4.881315 5.608659 2.468379 4.743688 5.939566 15 H 4.573677 3.747110 4.952681 5.959283 5.514805 16 H 4.005576 2.478042 5.611235 5.887362 4.703832 17 S 3.108209 3.758535 2.890746 3.414869 3.833311 18 O 3.734441 4.802028 3.185404 3.332015 4.205839 19 O 2.633654 2.528871 3.812055 3.829643 3.279417 11 12 13 14 15 11 C 0.000000 12 C 2.968053 0.000000 13 H 1.079821 2.735626 0.000000 14 H 1.079503 4.046582 1.799681 0.000000 15 H 2.738252 1.080317 2.133262 3.762258 0.000000 16 H 4.048672 1.080814 3.763560 5.127359 1.802184 17 S 3.679464 4.247877 4.421866 4.063412 4.822418 18 O 4.746598 5.610078 5.609627 4.891618 6.198592 19 O 4.007943 3.485542 4.533763 4.698965 4.264297 16 17 18 19 16 H 0.000000 17 S 4.892166 0.000000 18 O 6.241249 1.422978 0.000000 19 O 3.870407 1.435612 2.587991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5224371 0.9172901 0.8468882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7273797051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193413411091E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-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 0.004846414 -0.001745365 0.004989185 2 6 0.001290335 -0.000611027 0.001665935 3 6 0.000936235 -0.000519817 0.001377663 4 6 0.003293482 0.000080578 0.004568994 5 6 -0.000103222 0.000139531 0.000559382 6 6 0.000406754 -0.000402909 0.000496155 7 1 0.000645344 -0.000206994 0.000631132 8 1 0.000352954 0.000022230 0.000424711 9 1 -0.000138989 -0.000033441 -0.000123394 10 1 -0.000142648 0.000038034 -0.000082835 11 6 -0.000247095 -0.000255937 -0.000713236 12 6 -0.000011758 0.000680621 -0.000772073 13 1 -0.000144858 -0.000003463 -0.000223812 14 1 0.000001577 -0.000018305 -0.000047284 15 1 -0.000196684 0.000105967 -0.000305899 16 1 0.000076433 0.000068390 -0.000009580 17 16 -0.005370612 -0.000592506 -0.005527221 18 8 -0.001069533 0.001532635 -0.000020263 19 8 -0.004424128 0.001721779 -0.006887559 ------------------------------------------------------------------- Cartesian Forces: Max 0.006887559 RMS 0.002001291 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= -0.0004003333 Current lowest Hessian eigenvalue = 0.0000627263 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001366 at pt 45 Maximum DWI gradient std dev = 0.007776962 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 1.51539 # 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 0.836454 -1.595405 0.179741 2 6 0 1.628237 -0.384781 -0.137129 3 6 0 1.116096 0.907559 0.395181 4 6 0 -0.087711 0.827305 1.246860 5 6 0 -0.521472 -0.358265 1.756440 6 6 0 -0.055229 -1.608710 1.204278 7 1 0 1.065595 -2.494549 -0.393515 8 1 0 -0.506779 1.774718 1.591096 9 1 0 -1.300240 -0.396776 2.520651 10 1 0 -0.518102 -2.529537 1.550883 11 6 0 1.724290 2.085397 0.182900 12 6 0 2.782862 -0.500741 -0.810605 13 1 0 2.624934 2.196563 -0.402438 14 1 0 1.369001 3.020401 0.588995 15 1 0 3.435503 0.331259 -1.031410 16 1 0 3.155720 -1.441946 -1.189074 17 16 0 -1.381626 0.367154 -0.809958 18 8 0 -2.720220 0.507093 -0.351026 19 8 0 -0.675077 -0.799106 -1.248010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480856 0.000000 3 C 2.527734 1.488551 0.000000 4 C 2.803988 2.515762 1.476804 0.000000 5 C 2.420838 2.864883 2.477290 1.361395 0.000000 6 C 1.358290 2.476173 2.891064 2.436604 1.444257 7 H 1.090682 2.198504 3.492696 3.880162 3.421227 8 H 3.892804 3.494065 2.194517 1.091653 2.139432 9 H 3.388515 3.954733 3.472404 2.142696 1.091779 10 H 2.141835 3.472194 3.977420 3.397948 2.180983 11 C 3.786366 2.492674 1.342485 2.449113 3.673005 12 C 2.442862 1.341706 2.493057 3.773203 4.186722 13 H 4.232802 2.779772 2.138766 3.457382 4.592142 14 H 4.664414 3.491379 2.136733 2.713755 4.043786 15 H 3.454559 2.139781 2.783331 4.224880 4.889295 16 H 2.697443 2.134805 3.491433 4.647916 4.834476 17 S 3.122662 3.174489 2.825423 2.473147 2.802230 18 O 4.165590 4.444128 3.928680 3.096107 3.166188 19 O 2.226497 2.590555 2.970031 3.035555 3.040503 6 7 8 9 10 6 C 0.000000 7 H 2.143338 0.000000 8 H 3.435275 4.963636 0.000000 9 H 2.179834 4.300022 2.491794 0.000000 10 H 1.087340 2.507988 4.304457 2.469991 0.000000 11 C 4.225675 4.662836 2.656541 4.557856 5.310114 12 C 3.652685 2.664252 4.665578 5.270654 4.537510 13 H 4.923912 4.943495 3.736276 5.538668 6.002512 14 H 4.882180 5.609996 2.464647 4.746919 5.940387 15 H 4.576788 3.742802 4.950020 5.964431 5.521176 16 H 4.008259 2.471742 5.611611 5.891521 4.710327 17 S 3.117774 3.788358 2.917474 3.418065 3.835370 18 O 3.741360 4.831568 3.205937 3.328641 4.205675 19 O 2.655821 2.575776 3.835808 3.841290 3.294364 11 12 13 14 15 11 C 0.000000 12 C 2.965760 0.000000 13 H 1.079878 2.732579 0.000000 14 H 1.079526 4.044295 1.799726 0.000000 15 H 2.734922 1.080241 2.128846 3.758673 0.000000 16 H 4.046412 1.080800 3.760223 5.125079 1.802053 17 S 3.685762 4.253963 4.423272 4.069734 4.822350 18 O 4.746556 5.613453 5.606035 4.891021 6.195706 19 O 4.015573 3.498240 4.536419 4.705473 4.268666 16 17 18 19 16 H 0.000000 17 S 4.899396 0.000000 18 O 6.247220 1.421983 0.000000 19 O 3.884806 1.432224 2.587151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5144737 0.9115978 0.8441183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2709138436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.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) = 0.747834374181E-03 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=7.54D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-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 0.004509942 -0.001534557 0.004760683 2 6 0.001428998 -0.000592553 0.001789750 3 6 0.001068706 -0.000532246 0.001537653 4 6 0.003158195 -0.000038121 0.004328632 5 6 -0.000085420 0.000055085 0.000570040 6 6 0.000394266 -0.000360004 0.000556791 7 1 0.000629957 -0.000183631 0.000642071 8 1 0.000360668 0.000008975 0.000431043 9 1 -0.000123926 -0.000028611 -0.000103518 10 1 -0.000113615 0.000026522 -0.000063812 11 6 -0.000258723 -0.000268368 -0.000760689 12 6 -0.000015303 0.000695923 -0.000818707 13 1 -0.000150665 -0.000006925 -0.000228765 14 1 -0.000006472 -0.000016198 -0.000064925 15 1 -0.000201264 0.000104840 -0.000303507 16 1 0.000069452 0.000074167 -0.000031617 17 16 -0.005398120 -0.000577884 -0.005521827 18 8 -0.001100877 0.001603968 0.000019488 19 8 -0.004165799 0.001569618 -0.006738783 ------------------------------------------------------------------- Cartesian Forces: Max 0.006738783 RMS 0.001949701 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 = 0.000000809 at pt 45 Maximum DWI gradient std dev = 0.006318377 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.81852 # 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 0.851853 -1.600491 0.196373 2 6 0 1.633219 -0.386776 -0.130594 3 6 0 1.120012 0.905558 0.400773 4 6 0 -0.076824 0.826858 1.261866 5 6 0 -0.521781 -0.357767 1.758495 6 6 0 -0.053653 -1.610137 1.206087 7 1 0 1.091342 -2.502663 -0.367927 8 1 0 -0.492098 1.774954 1.608694 9 1 0 -1.305783 -0.398067 2.517146 10 1 0 -0.522930 -2.529344 1.548916 11 6 0 1.723375 2.084537 0.180178 12 6 0 2.782907 -0.498363 -0.813613 13 1 0 2.619259 2.196370 -0.412382 14 1 0 1.368492 3.019881 0.585886 15 1 0 3.428137 0.336656 -1.044325 16 1 0 3.158417 -1.438945 -1.190956 17 16 0 -1.388686 0.366301 -0.817287 18 8 0 -2.723183 0.511405 -0.350924 19 8 0 -0.685907 -0.794924 -1.265520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480049 0.000000 3 C 2.528630 1.488576 0.000000 4 C 2.808867 2.517161 1.476513 0.000000 5 C 2.423109 2.865925 2.476870 1.359398 0.000000 6 C 1.356302 2.475654 2.890456 2.437743 1.446627 7 H 1.090736 2.197029 3.493950 3.886714 3.424094 8 H 3.898010 3.495021 2.194042 1.091618 2.138182 9 H 3.389277 3.955804 3.473176 2.141613 1.091711 10 H 2.140600 3.472799 3.976939 3.397866 2.181667 11 C 3.786719 2.492407 1.342647 2.447963 3.673780 12 C 2.442075 1.341920 2.492178 3.773842 4.190044 13 H 4.232075 2.779266 2.138962 3.456521 4.593741 14 H 4.665455 3.491237 2.136907 2.712054 4.044335 15 H 3.453854 2.140090 2.781977 4.224164 4.892839 16 H 2.696483 2.134867 3.490758 4.649406 4.838602 17 S 3.148935 3.189135 2.840428 2.501193 2.812552 18 O 4.188140 4.453483 3.935804 3.115095 3.170375 19 O 2.269531 2.613998 2.988229 3.064121 3.059854 6 7 8 9 10 6 C 0.000000 7 H 2.141294 0.000000 8 H 3.437029 4.971149 0.000000 9 H 2.180784 4.301067 2.491864 0.000000 10 H 1.087518 2.506168 4.304823 2.468333 0.000000 11 C 4.226219 4.662862 2.654208 4.560761 5.311048 12 C 3.655311 2.660309 4.664890 5.274599 4.542575 13 H 4.924773 4.941398 3.734017 5.542490 6.004366 14 H 4.883053 5.611155 2.461255 4.750145 5.941279 15 H 4.580089 3.738964 4.947267 5.969412 5.527186 16 H 4.011548 2.466104 5.611902 5.895975 4.716798 17 S 3.127724 3.818824 2.945090 3.421925 3.838386 18 O 3.748548 4.861636 3.227134 3.325957 4.206740 19 O 2.678275 2.623100 3.860433 3.853609 3.309958 11 12 13 14 15 11 C 0.000000 12 C 2.963377 0.000000 13 H 1.079927 2.729350 0.000000 14 H 1.079541 4.041931 1.799758 0.000000 15 H 2.731429 1.080188 2.124187 3.754919 0.000000 16 H 4.044042 1.080781 3.756645 5.122707 1.801945 17 S 3.692180 4.260264 4.424559 4.075832 4.822261 18 O 4.746440 5.617005 5.602193 4.889976 6.192744 19 O 4.023180 3.510675 4.538701 4.711793 4.272558 16 17 18 19 16 H 0.000000 17 S 4.906596 0.000000 18 O 6.253218 1.421067 0.000000 19 O 3.898608 1.429425 2.587176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5065056 0.9057904 0.8412871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8105030394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391344485138E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-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=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-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 0.004131889 -0.001328658 0.004459299 2 6 0.001509330 -0.000559588 0.001843624 3 6 0.001154244 -0.000521788 0.001628337 4 6 0.002957402 -0.000133416 0.004011824 5 6 -0.000055699 -0.000011748 0.000563409 6 6 0.000397337 -0.000322144 0.000597685 7 1 0.000594763 -0.000156227 0.000629396 8 1 0.000353413 -0.000003268 0.000419920 9 1 -0.000108253 -0.000024526 -0.000087035 10 1 -0.000086743 0.000017361 -0.000047131 11 6 -0.000267353 -0.000272201 -0.000770859 12 6 -0.000027946 0.000678063 -0.000827691 13 1 -0.000150660 -0.000010302 -0.000223507 14 1 -0.000015142 -0.000013972 -0.000079081 15 1 -0.000198839 0.000098710 -0.000289932 16 1 0.000058535 0.000075822 -0.000050734 17 16 -0.005287212 -0.000562047 -0.005380827 18 8 -0.001085162 0.001621738 0.000046516 19 8 -0.003873905 0.001428189 -0.006443213 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443213 RMS 0.001861798 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005504466 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 2.12166 # 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 0.866757 -1.605097 0.212719 2 6 0 1.638696 -0.388759 -0.123556 3 6 0 1.124377 0.903489 0.406936 4 6 0 -0.066091 0.826134 1.276451 5 6 0 -0.521982 -0.357575 1.760634 6 6 0 -0.052018 -1.611474 1.208226 7 1 0 1.117057 -2.510439 -0.341852 8 1 0 -0.477089 1.774813 1.626653 9 1 0 -1.310875 -0.399265 2.514025 10 1 0 -0.526818 -2.529358 1.547470 11 6 0 1.722386 2.083642 0.177317 12 6 0 2.782909 -0.495967 -0.816781 13 1 0 2.613379 2.196064 -0.422541 14 1 0 1.367582 3.019437 0.582076 15 1 0 3.420585 0.342040 -1.057292 16 1 0 3.160760 -1.435762 -1.193680 17 16 0 -1.395954 0.365448 -0.824776 18 8 0 -2.726234 0.515964 -0.350753 19 8 0 -0.696523 -0.790924 -1.283134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479341 0.000000 3 C 2.529248 1.488573 0.000000 4 C 2.812937 2.518388 1.476229 0.000000 5 C 2.425067 2.866998 2.476546 1.357732 0.000000 6 C 1.354704 2.475317 2.889812 2.438603 1.448545 7 H 1.090799 2.195743 3.495089 3.892488 3.426620 8 H 3.902425 3.495829 2.193537 1.091583 2.137064 9 H 3.390004 3.956882 3.473823 2.140719 1.091644 10 H 2.139596 3.473319 3.976393 3.397800 2.182225 11 C 3.786839 2.492046 1.342796 2.447054 3.674728 12 C 2.441655 1.342117 2.491323 3.774437 4.193391 13 H 4.231203 2.778617 2.139138 3.455842 4.595413 14 H 4.666215 3.491019 2.137067 2.710748 4.045203 15 H 3.453449 2.140341 2.780604 4.223460 4.896326 16 H 2.696124 2.134962 3.490119 4.650837 4.842835 17 S 3.174792 3.204627 2.856339 2.529017 2.823285 18 O 4.210224 4.463491 3.943536 3.133746 3.174863 19 O 2.311773 2.638106 3.007167 3.092539 3.079412 6 7 8 9 10 6 C 0.000000 7 H 2.139537 0.000000 8 H 3.438416 4.977921 0.000000 9 H 2.181578 4.302086 2.491835 0.000000 10 H 1.087673 2.504440 4.305187 2.467037 0.000000 11 C 4.226721 4.662782 2.652101 4.563519 5.311874 12 C 3.658117 2.656825 4.664161 5.278512 4.547379 13 H 4.925555 4.939298 3.731976 5.546073 6.005947 14 H 4.883919 5.612124 2.458260 4.753323 5.942211 15 H 4.583423 3.735603 4.944518 5.974157 5.532784 16 H 4.015218 2.461151 5.612131 5.900587 4.723144 17 S 3.138070 3.849567 2.973235 3.426312 3.842246 18 O 3.756040 4.891838 3.248613 3.323829 4.208880 19 O 2.701030 2.670545 3.885617 3.866425 3.326149 11 12 13 14 15 11 C 0.000000 12 C 2.960967 0.000000 13 H 1.079971 2.726023 0.000000 14 H 1.079550 4.039556 1.799779 0.000000 15 H 2.727878 1.080154 2.119410 3.751107 0.000000 16 H 4.041628 1.080759 3.752925 5.120312 1.801858 17 S 3.698706 4.266732 4.425799 4.081669 4.822205 18 O 4.746229 5.620662 5.598156 4.888443 6.189735 19 O 4.030778 3.522916 4.540724 4.717880 4.276118 16 17 18 19 16 H 0.000000 17 S 4.913664 0.000000 18 O 6.259110 1.420210 0.000000 19 O 3.911835 1.427057 2.587859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4985644 0.8999036 0.8384030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3485446483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000204 -0.000028 0.000112 Rot= 1.000000 0.000068 -0.000052 -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) = -0.146739631901E-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=2.37D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003757352 -0.001144129 0.004130789 2 6 0.001539684 -0.000518728 0.001840702 3 6 0.001196274 -0.000494860 0.001657423 4 6 0.002725499 -0.000202599 0.003664624 5 6 -0.000015888 -0.000060550 0.000545632 6 6 0.000416451 -0.000290584 0.000623972 7 1 0.000549348 -0.000129026 0.000601230 8 1 0.000335945 -0.000013412 0.000397360 9 1 -0.000093022 -0.000021238 -0.000073890 10 1 -0.000062909 0.000010385 -0.000032835 11 6 -0.000272404 -0.000269231 -0.000748294 12 6 -0.000044728 0.000634418 -0.000804707 13 1 -0.000146321 -0.000013002 -0.000210914 14 1 -0.000023329 -0.000012206 -0.000088396 15 1 -0.000191543 0.000089232 -0.000269736 16 1 0.000046065 0.000073822 -0.000064665 17 16 -0.005088216 -0.000537116 -0.005155203 18 8 -0.001040152 0.001597831 0.000062735 19 8 -0.003588107 0.001300994 -0.006075828 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075828 RMS 0.001755183 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005156041 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 2.42482 # 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 0.881259 -1.609306 0.228822 2 6 0 1.644590 -0.390716 -0.116104 3 6 0 1.129124 0.901386 0.413563 4 6 0 -0.055542 0.825173 1.290612 5 6 0 -0.522024 -0.357629 1.762845 6 6 0 -0.050225 -1.612753 1.210678 7 1 0 1.142525 -2.517812 -0.315552 8 1 0 -0.461992 1.774327 1.644706 9 1 0 -1.315548 -0.400402 2.511199 10 1 0 -0.529830 -2.529552 1.546516 11 6 0 1.721324 2.082723 0.174396 12 6 0 2.782857 -0.493618 -0.820037 13 1 0 2.607376 2.195662 -0.432711 14 1 0 1.366254 3.019055 0.577686 15 1 0 3.412932 0.347292 -1.070165 16 1 0 3.162694 -1.432512 -1.197112 17 16 0 -1.403402 0.364601 -0.832405 18 8 0 -2.729341 0.520725 -0.350532 19 8 0 -0.707034 -0.787046 -1.300850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478719 0.000000 3 C 2.529651 1.488549 0.000000 4 C 2.816324 2.519461 1.475960 0.000000 5 C 2.426751 2.868059 2.476282 1.356330 0.000000 6 C 1.353408 2.475101 2.889143 2.439242 1.450110 7 H 1.090865 2.194626 3.496097 3.897521 3.428825 8 H 3.906152 3.496506 2.193032 1.091548 2.136071 9 H 3.390671 3.957933 3.474356 2.139972 1.091578 10 H 2.138771 3.473763 3.975807 3.397737 2.182684 11 C 3.786786 2.491622 1.342930 2.446349 3.675745 12 C 2.441503 1.342297 2.490509 3.774991 4.196667 13 H 4.230235 2.777868 2.139290 3.455317 4.597054 14 H 4.666760 3.490752 2.137215 2.709776 4.046256 15 H 3.453261 2.140542 2.779252 4.222789 4.899667 16 H 2.696200 2.135078 3.489522 4.652200 4.847048 17 S 3.200342 3.220846 2.873024 2.556571 2.834390 18 O 4.231916 4.474031 3.951771 3.152022 3.179641 19 O 2.353440 2.662862 3.026796 3.120796 3.099170 6 7 8 9 10 6 C 0.000000 7 H 2.138027 0.000000 8 H 3.439512 4.983928 0.000000 9 H 2.182245 4.303030 2.491749 0.000000 10 H 1.087809 2.502839 4.305533 2.466019 0.000000 11 C 4.227152 4.662615 2.650244 4.566087 5.312579 12 C 3.660959 2.653781 4.663430 5.282305 4.551867 13 H 4.926216 4.937241 3.730175 5.549368 6.007250 14 H 4.884745 5.612915 2.455680 4.756387 5.943131 15 H 4.586663 3.732694 4.941861 5.978606 5.537926 16 H 4.019054 2.456849 5.612317 5.905208 4.729242 17 S 3.148842 3.880359 3.001610 3.431128 3.846884 18 O 3.763876 4.921918 3.270070 3.322166 4.211987 19 O 2.724144 2.717946 3.911135 3.879626 3.342936 11 12 13 14 15 11 C 0.000000 12 C 2.958595 0.000000 13 H 1.080010 2.722691 0.000000 14 H 1.079553 4.037235 1.799795 0.000000 15 H 2.724369 1.080134 2.114649 3.747348 0.000000 16 H 4.039241 1.080733 3.749178 5.117964 1.801787 17 S 3.705335 4.273343 4.427062 4.087234 4.822230 18 O 4.745925 5.624380 5.593989 4.886423 6.186716 19 O 4.038422 3.535056 4.542635 4.723751 4.279493 16 17 18 19 16 H 0.000000 17 S 4.920555 0.000000 18 O 6.264816 1.419398 0.000000 19 O 3.924562 1.425012 2.589034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4906671 0.8939623 0.8354668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8863229473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 -0.000057 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247282330679E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=7.31D-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=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003405980 -0.000985017 0.003799364 2 6 0.001529863 -0.000474389 0.001793909 3 6 0.001201232 -0.000457478 0.001635824 4 6 0.002483325 -0.000247864 0.003312448 5 6 0.000031349 -0.000094216 0.000522144 6 6 0.000448642 -0.000264653 0.000641022 7 1 0.000500191 -0.000104227 0.000564048 8 1 0.000312158 -0.000021122 0.000368001 9 1 -0.000078482 -0.000018686 -0.000063271 10 1 -0.000041915 0.000005150 -0.000020323 11 6 -0.000272604 -0.000261169 -0.000699083 12 6 -0.000060678 0.000572862 -0.000756260 13 1 -0.000138909 -0.000014728 -0.000193516 14 1 -0.000030207 -0.000011154 -0.000092490 15 1 -0.000181110 0.000077778 -0.000246233 16 1 0.000033933 0.000068953 -0.000072557 17 16 -0.004836567 -0.000499462 -0.004880909 18 8 -0.000979166 0.001542703 0.000070928 19 8 -0.003327034 0.001186719 -0.005683045 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683045 RMS 0.001640518 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106948 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 2.72798 # 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 0.895443 -1.613186 0.244720 2 6 0 1.650830 -0.392638 -0.108324 3 6 0 1.134184 0.899274 0.420544 4 6 0 -0.045205 0.824016 1.304337 5 6 0 -0.521853 -0.357883 1.765124 6 6 0 -0.048179 -1.613998 1.213442 7 1 0 1.167622 -2.524757 -0.289212 8 1 0 -0.447005 1.773534 1.662632 9 1 0 -1.319801 -0.401505 2.508616 10 1 0 -0.531985 -2.529903 1.546064 11 6 0 1.720200 2.081791 0.171500 12 6 0 2.782753 -0.491377 -0.823305 13 1 0 2.601328 2.195190 -0.442708 14 1 0 1.364519 3.018710 0.572881 15 1 0 3.405251 0.352311 -1.082832 16 1 0 3.164216 -1.429306 -1.201066 17 16 0 -1.411007 0.363773 -0.840158 18 8 0 -2.732484 0.525644 -0.350273 19 8 0 -0.717549 -0.783252 -1.318687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478170 0.000000 3 C 2.529895 1.488510 0.000000 4 C 2.819143 2.520395 1.475707 0.000000 5 C 2.428198 2.869071 2.476045 1.355140 0.000000 6 C 1.352348 2.474958 2.888461 2.439710 1.451395 7 H 1.090929 2.193659 3.496979 3.901875 3.430738 8 H 3.909286 3.497069 2.192549 1.091514 2.135192 9 H 3.391269 3.958927 3.474782 2.139342 1.091514 10 H 2.138088 3.474131 3.975195 3.397670 2.183062 11 C 3.786613 2.491166 1.343050 2.445807 3.676744 12 C 2.441531 1.342459 2.489749 3.775509 4.199787 13 H 4.229224 2.777069 2.139419 3.454913 4.598584 14 H 4.667138 3.490459 2.137350 2.709064 4.047372 15 H 3.453217 2.140703 2.777959 4.222171 4.902793 16 H 2.696560 2.135206 3.488973 4.653481 4.851117 17 S 3.225685 3.237682 2.890351 2.583814 2.845853 18 O 4.253289 4.485000 3.960414 3.169894 3.184716 19 O 2.394739 2.688266 3.047086 3.148907 3.119155 6 7 8 9 10 6 C 0.000000 7 H 2.136731 0.000000 8 H 3.440380 4.989190 0.000000 9 H 2.182806 4.303872 2.491637 0.000000 10 H 1.087928 2.501385 4.305855 2.465206 0.000000 11 C 4.227489 4.662390 2.648636 4.568421 5.313143 12 C 3.663713 2.651139 4.662728 5.285899 4.555984 13 H 4.926727 4.935278 3.728617 5.552332 6.008276 14 H 4.885490 5.613554 2.453495 4.759255 5.943982 15 H 4.589709 3.730193 4.939365 5.982713 5.542570 16 H 4.022865 2.453136 5.612474 5.909697 4.734970 17 S 3.160088 3.911071 3.029964 3.436315 3.852285 18 O 3.772104 4.951717 3.291266 3.320923 4.216000 19 O 2.747703 2.765235 3.936828 3.893159 3.360361 11 12 13 14 15 11 C 0.000000 12 C 2.956323 0.000000 13 H 1.080046 2.719451 0.000000 14 H 1.079552 4.035025 1.799806 0.000000 15 H 2.721001 1.080124 2.110037 3.743748 0.000000 16 H 4.036944 1.080707 3.745520 5.115724 1.801732 17 S 3.712074 4.280092 4.428418 4.092543 4.822382 18 O 4.745549 5.628137 5.589766 4.883956 6.183727 19 O 4.046201 3.547211 4.544601 4.729476 4.282828 16 17 18 19 16 H 0.000000 17 S 4.927276 0.000000 18 O 6.270307 1.418623 0.000000 19 O 3.936917 1.423215 2.590559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4828218 0.8879820 0.8324741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4243159771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.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) = -0.340526001787E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.77D-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 0.003084251 -0.000849821 0.003477263 2 6 0.001489359 -0.000429455 0.001714846 3 6 0.001176561 -0.000414706 0.001575142 4 6 0.002243013 -0.000273465 0.002968878 5 6 0.000083038 -0.000116407 0.000497415 6 6 0.000489720 -0.000243371 0.000653317 7 1 0.000451183 -0.000082628 0.000522432 8 1 0.000284906 -0.000026464 0.000335086 9 1 -0.000064650 -0.000016740 -0.000054261 10 1 -0.000023303 0.000001176 -0.000008928 11 6 -0.000266609 -0.000249543 -0.000629919 12 6 -0.000071867 0.000500891 -0.000688918 13 1 -0.000129357 -0.000015449 -0.000173327 14 1 -0.000035275 -0.000010803 -0.000091737 15 1 -0.000168786 0.000065443 -0.000221575 16 1 0.000023416 0.000062117 -0.000074663 17 16 -0.004556932 -0.000449425 -0.004582986 18 8 -0.000911214 0.001465281 0.000073754 19 8 -0.003097455 0.001083368 -0.005291818 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291818 RMS 0.001524312 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 = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.005225122 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 3.03114 # 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 0.909379 -1.616796 0.260435 2 6 0 1.657348 -0.394515 -0.100300 3 6 0 1.139487 0.897179 0.427770 4 6 0 -0.035106 0.822701 1.317608 5 6 0 -0.521418 -0.358301 1.767481 6 6 0 -0.045791 -1.615230 1.216535 7 1 0 1.192276 -2.531274 -0.262970 8 1 0 -0.432291 1.772473 1.680239 9 1 0 -1.323608 -0.402595 2.506261 10 1 0 -0.533269 -2.530397 1.546156 11 6 0 1.719033 2.080851 0.168714 12 6 0 2.782615 -0.489295 -0.826507 13 1 0 2.595315 2.194679 -0.452366 14 1 0 1.362417 3.018372 0.567841 15 1 0 3.397613 0.357015 -1.095208 16 1 0 3.165362 -1.426243 -1.205329 17 16 0 -1.418753 0.362987 -0.848023 18 8 0 -2.735653 0.530677 -0.349986 19 8 0 -0.728176 -0.779515 -1.336682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477686 0.000000 3 C 2.530024 1.488460 0.000000 4 C 2.821491 2.521206 1.475475 0.000000 5 C 2.429440 2.870007 2.475815 1.354123 0.000000 6 C 1.351474 2.474850 2.887773 2.440048 1.452457 7 H 1.090987 2.192827 3.497742 3.905616 3.432388 8 H 3.911914 3.497535 2.192100 1.091479 2.134421 9 H 3.391792 3.959839 3.475107 2.138804 1.091452 10 H 2.137517 3.474422 3.974566 3.397597 2.183376 11 C 3.786363 2.490705 1.343154 2.445384 3.677654 12 C 2.441662 1.342604 2.489054 3.775991 4.202686 13 H 4.228216 2.776267 2.139528 3.454598 4.599940 14 H 4.667390 3.490158 2.137470 2.708541 4.048443 15 H 3.453260 2.140832 2.776756 4.221623 4.905656 16 H 2.697079 2.135336 3.488477 4.654670 4.854940 17 S 3.250911 3.255041 2.908195 2.610704 2.857679 18 O 4.274402 4.496307 3.969375 3.187335 3.190107 19 O 2.435858 2.714329 3.068022 3.176900 3.139426 6 7 8 9 10 6 C 0.000000 7 H 2.135622 0.000000 8 H 3.441066 4.993748 0.000000 9 H 2.183275 4.304600 2.491521 0.000000 10 H 1.088033 2.500088 4.306143 2.464545 0.000000 11 C 4.227712 4.662137 2.647263 4.570481 5.313551 12 C 3.666283 2.648855 4.662080 5.289227 4.559684 13 H 4.927076 4.933459 3.727286 5.554931 6.009033 14 H 4.886115 5.614069 2.451667 4.761850 5.944709 15 H 4.592487 3.728048 4.937083 5.986444 5.546691 16 H 4.026493 2.449939 5.612611 5.913933 4.740221 17 S 3.171871 3.941638 3.058082 3.441858 3.858478 18 O 3.780775 4.981138 3.312001 3.320092 4.220903 19 O 2.771819 2.812410 3.962576 3.907021 3.378510 11 12 13 14 15 11 C 0.000000 12 C 2.954204 0.000000 13 H 1.080077 2.716390 0.000000 14 H 1.079548 4.032976 1.799814 0.000000 15 H 2.717855 1.080122 2.105691 3.740398 0.000000 16 H 4.034795 1.080682 3.742056 5.113644 1.801687 17 S 3.718940 4.286996 4.429941 4.097639 4.822708 18 O 4.745137 5.631935 5.585571 4.881108 6.180814 19 O 4.054225 3.559516 4.546805 4.735160 4.286273 16 17 18 19 16 H 0.000000 17 S 4.933875 0.000000 18 O 6.275598 1.417881 0.000000 19 O 3.949069 1.421618 2.592323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4750319 0.8819699 0.8294166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9624603811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.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) = -0.426544047571E-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002792384 -0.000735077 0.003170218 2 6 0.001426547 -0.000385758 0.001613532 3 6 0.001129539 -0.000370465 0.001486383 4 6 0.002011353 -0.000283924 0.002640958 5 6 0.000136305 -0.000130575 0.000474740 6 6 0.000535421 -0.000225899 0.000664086 7 1 0.000404419 -0.000064312 0.000479328 8 1 0.000256140 -0.000029685 0.000300758 9 1 -0.000051543 -0.000015291 -0.000046127 10 1 -0.000006697 -0.000001938 0.000001826 11 6 -0.000253409 -0.000235639 -0.000547439 12 6 -0.000075787 0.000425023 -0.000608875 13 1 -0.000118325 -0.000015312 -0.000151858 14 1 -0.000038314 -0.000010982 -0.000086989 15 1 -0.000155409 0.000053085 -0.000197008 16 1 0.000015202 0.000054167 -0.000071922 17 16 -0.004266380 -0.000389811 -0.004278557 18 8 -0.000841928 0.001373057 0.000073394 19 8 -0.002899518 0.000989338 -0.004916450 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916450 RMS 0.001410561 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005419805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 3.33430 # 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 0.923117 -1.620179 0.275978 2 6 0 1.664081 -0.396343 -0.092116 3 6 0 1.144967 0.895117 0.435141 4 6 0 -0.025272 0.821258 1.330397 5 6 0 -0.520668 -0.358858 1.769934 6 6 0 -0.042983 -1.616463 1.219989 7 1 0 1.216444 -2.537373 -0.236931 8 1 0 -0.417997 1.771183 1.697355 9 1 0 -1.326928 -0.403690 2.504148 10 1 0 -0.533639 -2.531028 1.546862 11 6 0 1.717857 2.079908 0.166120 12 6 0 2.782472 -0.487413 -0.829568 13 1 0 2.589420 2.194156 -0.461536 14 1 0 1.360012 3.018014 0.562753 15 1 0 3.390083 0.361344 -1.107216 16 1 0 3.166205 -1.423406 -1.209684 17 16 0 -1.426628 0.362265 -0.855995 18 8 0 -2.738843 0.535782 -0.349675 19 8 0 -0.739018 -0.775821 -1.354874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477259 0.000000 3 C 2.530072 1.488404 0.000000 4 C 2.823447 2.521905 1.475262 0.000000 5 C 2.430504 2.870847 2.475574 1.353250 0.000000 6 C 1.350748 2.474748 2.887083 2.440285 1.453339 7 H 1.091038 2.192113 3.498397 3.908808 3.433802 8 H 3.914107 3.497917 2.191696 1.091443 2.133748 9 H 3.392240 3.960653 3.475336 2.138340 1.091391 10 H 2.137038 3.474637 3.973930 3.397517 2.183633 11 C 3.786070 2.490261 1.343244 2.445044 3.678423 12 C 2.441841 1.342731 2.488433 3.776439 4.205314 13 H 4.227250 2.775502 2.139620 3.454343 4.601085 14 H 4.667542 3.489863 2.137573 2.708140 4.049384 15 H 3.453343 2.140935 2.775666 4.221152 4.908224 16 H 2.697657 2.135461 3.488037 4.655755 4.858438 17 S 3.276086 3.272839 2.926442 2.637192 2.869892 18 O 4.295295 4.507874 3.978573 3.204311 3.195845 19 O 2.476956 2.741067 3.089594 3.204806 3.160057 6 7 8 9 10 6 C 0.000000 7 H 2.134677 0.000000 8 H 3.441607 4.997651 0.000000 9 H 2.183666 4.305213 2.491414 0.000000 10 H 1.088126 2.498950 4.306395 2.463995 0.000000 11 C 4.227808 4.661883 2.646104 4.572237 5.313795 12 C 3.668601 2.646885 4.661501 5.292243 4.562935 13 H 4.927260 4.931823 3.726161 5.557146 6.009536 14 H 4.886587 5.614485 2.450148 4.764108 5.945272 15 H 4.594948 3.726213 4.935052 5.989776 5.550274 16 H 4.029822 2.447190 5.612733 5.917822 4.744915 17 S 3.184265 3.972023 3.085771 3.447780 3.865526 18 O 3.789943 5.010119 3.332097 3.319701 4.226713 19 O 2.796616 2.859492 3.988281 3.921246 3.397500 11 12 13 14 15 11 C 0.000000 12 C 2.952276 0.000000 13 H 1.080105 2.713582 0.000000 14 H 1.079543 4.031125 1.799821 0.000000 15 H 2.714993 1.080124 2.101705 3.737363 0.000000 16 H 4.032835 1.080659 3.738871 5.111759 1.801653 17 S 3.725964 4.294085 4.431711 4.102586 4.823258 18 O 4.744740 5.635791 5.581496 4.877972 6.178028 19 O 4.062617 3.572117 4.549430 4.740929 4.289984 16 17 18 19 16 H 0.000000 17 S 4.940428 0.000000 18 O 6.280735 1.417172 0.000000 19 O 3.961214 1.420185 2.594230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4672996 0.8759276 0.8262830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5003728986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000204 -0.000046 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) = -0.505596878844E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-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 0.002528014 -0.000637112 0.002880461 2 6 0.001348428 -0.000344417 0.001498386 3 6 0.001066694 -0.000327550 0.001379282 4 6 0.001791984 -0.000283228 0.002332295 5 6 0.000188605 -0.000139553 0.000456172 6 6 0.000581911 -0.000211586 0.000675220 7 1 0.000360871 -0.000049050 0.000436485 8 1 0.000227145 -0.000031080 0.000266410 9 1 -0.000039226 -0.000014254 -0.000038392 10 1 0.000008132 -0.000004486 0.000012183 11 6 -0.000232608 -0.000220477 -0.000457714 12 6 -0.000071391 0.000350429 -0.000521595 13 1 -0.000106258 -0.000014555 -0.000130218 14 1 -0.000039334 -0.000011459 -0.000079307 15 1 -0.000141510 0.000041356 -0.000173242 16 1 0.000009510 0.000045849 -0.000065577 17 16 -0.003976542 -0.000324574 -0.003979056 18 8 -0.000774573 0.001272205 0.000071477 19 8 -0.002729852 0.000903541 -0.004563269 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563269 RMS 0.001301689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005630390 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 3.63746 # 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 0.936689 -1.623365 0.291346 2 6 0 1.670972 -0.398116 -0.083845 3 6 0 1.150564 0.893102 0.442562 4 6 0 -0.015735 0.819717 1.342668 5 6 0 -0.519559 -0.359537 1.772513 6 6 0 -0.039683 -1.617715 1.223841 7 1 0 1.240090 -2.543069 -0.211196 8 1 0 -0.404257 1.769701 1.713812 9 1 0 -1.329710 -0.404808 2.502317 10 1 0 -0.533040 -2.531795 1.548270 11 6 0 1.716715 2.078965 0.163795 12 6 0 2.782364 -0.485759 -0.832412 13 1 0 2.583736 2.193642 -0.470083 14 1 0 1.357387 3.017610 0.557789 15 1 0 3.382734 0.365257 -1.118780 16 1 0 3.166841 -1.420853 -1.213926 17 16 0 -1.434624 0.361626 -0.864071 18 8 0 -2.742054 0.540922 -0.349342 19 8 0 -0.750173 -0.772160 -1.373304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476880 0.000000 3 C 2.530063 1.488346 0.000000 4 C 2.825073 2.522506 1.475070 0.000000 5 C 2.431415 2.871582 2.475315 1.352495 0.000000 6 C 1.350142 2.474633 2.886397 2.440444 1.454075 7 H 1.091079 2.191506 3.498955 3.911510 3.435007 8 H 3.915922 3.498225 2.191340 1.091406 2.133165 9 H 3.392615 3.961360 3.475474 2.137937 1.091333 10 H 2.136635 3.474774 3.973290 3.397427 2.183844 11 C 3.785757 2.489849 1.343320 2.444757 3.679020 12 C 2.442027 1.342842 2.487888 3.776850 4.207643 13 H 4.226355 2.774802 2.139697 3.454126 4.601999 14 H 4.667615 3.489586 2.137659 2.707810 4.050136 15 H 3.453434 2.141017 2.774705 4.220764 4.910477 16 H 2.698227 2.135579 3.487652 4.656728 4.861559 17 S 3.301258 3.291001 2.944988 2.663229 2.882533 18 O 4.315990 4.519633 3.987934 3.220782 3.201965 19 O 2.518156 2.768493 3.111795 3.232642 3.181133 6 7 8 9 10 6 C 0.000000 7 H 2.133876 0.000000 8 H 3.442030 5.000951 0.000000 9 H 2.183990 4.305714 2.491323 0.000000 10 H 1.088209 2.497966 4.306606 2.463526 0.000000 11 C 4.227774 4.661651 2.645132 4.573677 5.313877 12 C 3.670620 2.645193 4.660999 5.294914 4.565722 13 H 4.927286 4.930399 3.725215 5.558971 6.009808 14 H 4.886887 5.614823 2.448889 4.765986 5.945643 15 H 4.597063 3.724647 4.933289 5.992701 5.553319 16 H 4.032773 2.444833 5.612845 5.921299 4.749004 17 S 3.197348 4.002199 3.112846 3.454128 3.873517 18 O 3.799661 5.038606 3.351387 3.319801 4.233470 19 O 2.822219 2.906502 4.013851 3.935892 3.417464 11 12 13 14 15 11 C 0.000000 12 C 2.950566 0.000000 13 H 1.080128 2.711074 0.000000 14 H 1.079538 4.029492 1.799826 0.000000 15 H 2.712454 1.080129 2.098141 3.734687 0.000000 16 H 4.031093 1.080638 3.736026 5.110093 1.801625 17 S 3.733189 4.301401 4.433816 4.107464 4.824088 18 O 4.744419 5.639736 5.577643 4.874658 6.175429 19 O 4.071501 3.585164 4.552662 4.746924 4.294114 16 17 18 19 16 H 0.000000 17 S 4.947031 0.000000 18 O 6.285786 1.416498 0.000000 19 O 3.973562 1.418895 2.596204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4596275 0.8698532 0.8230606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0375353975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.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) = -0.578055821813E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-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 0.002288080 -0.000552736 0.002608452 2 6 0.001260615 -0.000306069 0.001376271 3 6 0.000993601 -0.000287745 0.001261995 4 6 0.001586756 -0.000274597 0.002044774 5 6 0.000237853 -0.000145442 0.000442610 6 6 0.000625915 -0.000199889 0.000687372 7 1 0.000320887 -0.000036518 0.000394868 8 1 0.000198771 -0.000030951 0.000232965 9 1 -0.000027808 -0.000013570 -0.000030805 10 1 0.000021284 -0.000006651 0.000022187 11 6 -0.000204498 -0.000204811 -0.000365947 12 6 -0.000058857 0.000280869 -0.000431745 13 1 -0.000093503 -0.000013425 -0.000109200 14 1 -0.000038503 -0.000012017 -0.000069775 15 1 -0.000127429 0.000030723 -0.000150655 16 1 0.000006219 0.000037736 -0.000056893 17 16 -0.003695165 -0.000257799 -0.003691844 18 8 -0.000710826 0.001167691 0.000069124 19 8 -0.002583391 0.000825199 -0.004233754 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233754 RMS 0.001199096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005814705 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 3.94062 # 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 0.950110 -1.626378 0.306522 2 6 0 1.677970 -0.399830 -0.075561 3 6 0 1.156220 0.891144 0.449949 4 6 0 -0.006531 0.818099 1.354380 5 6 0 -0.518048 -0.360328 1.775255 6 6 0 -0.035830 -1.618998 1.228139 7 1 0 1.263175 -2.548372 -0.185862 8 1 0 -0.391198 1.768066 1.729452 9 1 0 -1.331898 -0.405965 2.500825 10 1 0 -0.531409 -2.532704 1.550477 11 6 0 1.715660 2.078021 0.161804 12 6 0 2.782338 -0.484348 -0.834972 13 1 0 2.578365 2.193149 -0.477883 14 1 0 1.354642 3.017140 0.553102 15 1 0 3.375640 0.368735 -1.129818 16 1 0 3.167379 -1.418622 -1.217874 17 16 0 -1.442738 0.361091 -0.872253 18 8 0 -2.745286 0.546061 -0.348984 19 8 0 -0.761720 -0.768526 -1.392000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476545 0.000000 3 C 2.530013 1.488286 0.000000 4 C 2.826418 2.523019 1.474897 0.000000 5 C 2.432190 2.872208 2.475034 1.351842 0.000000 6 C 1.349634 2.474493 2.885719 2.440541 1.454689 7 H 1.091112 2.190994 3.499423 3.913774 3.436026 8 H 3.917408 3.498471 2.191033 1.091368 2.132663 9 H 3.392924 3.961957 3.475531 2.137584 1.091276 10 H 2.136294 3.474839 3.972655 3.397327 2.184015 11 C 3.785443 2.489480 1.343383 2.444500 3.679433 12 C 2.442192 1.342937 2.487420 3.777224 4.209658 13 H 4.225552 2.774187 2.139763 3.453931 4.602679 14 H 4.667623 3.489333 2.137726 2.707511 4.050669 15 H 3.453512 2.141083 2.773878 4.220456 4.912413 16 H 2.698745 2.135686 3.487321 4.657587 4.864276 17 S 3.326450 3.309462 2.963741 2.688762 2.895651 18 O 4.336489 4.531519 3.997390 3.236701 3.208508 19 O 2.559541 2.796611 3.134609 3.260414 3.202735 6 7 8 9 10 6 C 0.000000 7 H 2.133202 0.000000 8 H 3.442355 5.003700 0.000000 9 H 2.184255 4.306112 2.491253 0.000000 10 H 1.088282 2.497129 4.306775 2.463120 0.000000 11 C 4.227616 4.661451 2.644323 4.574802 5.313804 12 C 3.672320 2.643746 4.660577 5.297228 4.568047 13 H 4.927169 4.929200 3.724424 5.560418 6.009877 14 H 4.887010 5.615101 2.447845 4.767470 5.945815 15 H 4.598823 3.723315 4.931797 5.995218 5.555841 16 H 4.035304 2.442821 5.612947 5.924329 4.752471 17 S 3.211198 4.032130 3.139137 3.460970 3.882550 18 O 3.809980 5.066545 3.369706 3.320456 4.241226 19 O 2.848745 2.953441 4.039190 3.951030 3.438537 11 12 13 14 15 11 C 0.000000 12 C 2.949085 0.000000 13 H 1.080146 2.708894 0.000000 14 H 1.079533 4.028087 1.799831 0.000000 15 H 2.710255 1.080135 2.095030 3.732386 0.000000 16 H 4.029580 1.080619 3.733552 5.108655 1.801603 17 S 3.740669 4.308994 4.436354 4.112368 4.825264 18 O 4.744243 5.643807 5.574116 4.871283 6.173077 19 O 4.080999 3.598803 4.556676 4.753281 4.298819 16 17 18 19 16 H 0.000000 17 S 4.953788 0.000000 18 O 6.290831 1.415858 0.000000 19 O 3.986321 1.417731 2.598184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4520204 0.8637434 0.8197361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5734473537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000216 -0.000061 0.000160 Rot= 1.000000 0.000072 -0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644354008006E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-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=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002069606 -0.000479448 0.002353875 2 6 0.001167525 -0.000270980 0.001252546 3 6 0.000914821 -0.000252016 0.001141080 4 6 0.001396613 -0.000260546 0.001779470 5 6 0.000282409 -0.000149598 0.000433980 6 6 0.000664783 -0.000190313 0.000700166 7 1 0.000284503 -0.000026426 0.000354990 8 1 0.000171605 -0.000029603 0.000201075 9 1 -0.000017394 -0.000013179 -0.000023297 10 1 0.000032787 -0.000008524 0.000031728 11 6 -0.000170043 -0.000189139 -0.000276342 12 6 -0.000039277 0.000218735 -0.000343152 13 1 -0.000080371 -0.000012128 -0.000089369 14 1 -0.000036097 -0.000012481 -0.000059336 15 1 -0.000113406 0.000021476 -0.000129469 16 1 0.000004996 0.000030242 -0.000046985 17 16 -0.003427205 -0.000193105 -0.003421386 18 8 -0.000651328 0.001063369 0.000067007 19 8 -0.002454527 0.000753662 -0.003926582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926582 RMS 0.001103481 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005942545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 4.24377 # 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 0.963379 -1.629232 0.321477 2 6 0 1.685025 -0.401482 -0.067326 3 6 0 1.161884 0.889248 0.457230 4 6 0 0.002305 0.816427 1.365490 5 6 0 -0.516105 -0.361227 1.778200 6 6 0 -0.031378 -1.620327 1.232926 7 1 0 1.285655 -2.553293 -0.161040 8 1 0 -0.378938 1.766317 1.744125 9 1 0 -1.333440 -0.407177 2.499737 10 1 0 -0.528694 -2.533760 1.553578 11 6 0 1.714750 2.077075 0.160207 12 6 0 2.782447 -0.483183 -0.837187 13 1 0 2.573415 2.192678 -0.484832 14 1 0 1.351885 3.016592 0.548820 15 1 0 3.368880 0.371776 -1.140248 16 1 0 3.167932 -1.416728 -1.221374 17 16 0 -1.450968 0.360674 -0.880544 18 8 0 -2.748540 0.551170 -0.348598 19 8 0 -0.773723 -0.764919 -1.410978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476249 0.000000 3 C 2.529935 1.488227 0.000000 4 C 2.827521 2.523453 1.474742 0.000000 5 C 2.432848 2.872727 2.474732 1.351276 0.000000 6 C 1.349207 2.474324 2.885055 2.440589 1.455203 7 H 1.091134 2.190563 3.499809 3.915648 3.436880 8 H 3.918608 3.498664 2.190771 1.091329 2.132233 9 H 3.393172 3.962446 3.475514 2.137273 1.091222 10 H 2.136007 3.474837 3.972029 3.397218 2.184151 11 C 3.785139 2.489157 1.343434 2.444260 3.679664 12 C 2.442322 1.343017 2.487027 3.777560 4.211361 13 H 4.224848 2.773664 2.139819 3.453746 4.603137 14 H 4.667580 3.489105 2.137775 2.707221 4.050978 15 H 3.453565 2.141134 2.773183 4.220221 4.914035 16 H 2.699186 2.135782 3.487042 4.658331 4.866586 17 S 3.351664 3.328162 2.982621 2.713740 2.909301 18 O 4.356775 4.543474 4.006878 3.252016 3.215510 19 O 2.601146 2.825408 3.158013 3.288108 3.224933 6 7 8 9 10 6 C 0.000000 7 H 2.132638 0.000000 8 H 3.442597 5.005951 0.000000 9 H 2.184470 4.306415 2.491204 0.000000 10 H 1.088348 2.496430 4.306901 2.462761 0.000000 11 C 4.227347 4.661290 2.643651 4.575628 5.313597 12 C 3.673700 2.642520 4.660233 5.299185 4.569931 13 H 4.926930 4.928225 3.723763 5.561511 6.009775 14 H 4.886966 5.615328 2.446976 4.768569 5.945799 15 H 4.600237 3.722190 4.930567 5.997339 5.557870 16 H 4.037404 2.441117 5.613042 5.926906 4.755330 17 S 3.225888 4.061772 3.164485 3.468387 3.892722 18 O 3.820940 5.093878 3.386899 3.321739 4.250033 19 O 2.876287 3.000278 4.064195 3.966732 3.460842 11 12 13 14 15 11 C 0.000000 12 C 2.947829 0.000000 13 H 1.080160 2.707043 0.000000 14 H 1.079529 4.026904 1.799835 0.000000 15 H 2.708390 1.080142 2.092372 3.730452 0.000000 16 H 4.028295 1.080604 3.731454 5.107440 1.801584 17 S 3.748462 4.316917 4.439424 4.117399 4.826853 18 O 4.744283 5.648045 5.571024 4.867972 6.171038 19 O 4.091217 3.613164 4.561629 4.760132 4.304246 16 17 18 19 16 H 0.000000 17 S 4.960803 0.000000 18 O 6.295951 1.415255 0.000000 19 O 3.999682 1.416679 2.600123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4444855 0.8575954 0.8162964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1077431201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000228 -0.000069 0.000182 Rot= 1.000000 0.000072 -0.000055 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704952909547E-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=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-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 0.001870064 -0.000415406 0.002116215 2 6 0.001072552 -0.000239201 0.001131202 3 6 0.000834014 -0.000220713 0.001021549 4 6 0.001222059 -0.000243028 0.001537077 5 6 0.000321094 -0.000152774 0.000429479 6 6 0.000696454 -0.000182323 0.000712462 7 1 0.000251599 -0.000018451 0.000317143 8 1 0.000146088 -0.000027350 0.000171224 9 1 -0.000008080 -0.000013025 -0.000015910 10 1 0.000042628 -0.000010125 0.000040601 11 6 -0.000130775 -0.000173753 -0.000192064 12 6 -0.000014321 0.000165251 -0.000258841 13 1 -0.000067180 -0.000010813 -0.000071115 14 1 -0.000032451 -0.000012736 -0.000048751 15 1 -0.000099634 0.000013754 -0.000109830 16 1 0.000005400 0.000023622 -0.000036754 17 16 -0.003175582 -0.000133298 -0.003170098 18 8 -0.000596104 0.000962101 0.000065426 19 8 -0.002337824 0.000688267 -0.003639015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639015 RMS 0.001015055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005996138 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 4.54691 # 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 0.976479 -1.631937 0.336170 2 6 0 1.692093 -0.403070 -0.059200 3 6 0 1.167509 0.887420 0.464341 4 6 0 0.010737 0.814718 1.375960 5 6 0 -0.513702 -0.362230 1.781389 6 6 0 -0.026295 -1.621710 1.238239 7 1 0 1.307479 -2.557841 -0.136846 8 1 0 -0.367579 1.764490 1.757697 9 1 0 -1.334291 -0.408459 2.499125 10 1 0 -0.524851 -2.534971 1.557655 11 6 0 1.714046 2.076124 0.159049 12 6 0 2.782739 -0.482258 -0.839004 13 1 0 2.568991 2.192224 -0.490840 14 1 0 1.349229 3.015961 0.545045 15 1 0 3.362532 0.374392 -1.149985 16 1 0 3.168613 -1.415167 -1.224307 17 16 0 -1.459314 0.360383 -0.888952 18 8 0 -2.751815 0.556221 -0.348179 19 8 0 -0.786228 -0.761340 -1.430232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475985 0.000000 3 C 2.529837 1.488169 0.000000 4 C 2.828416 2.523817 1.474604 0.000000 5 C 2.433403 2.873146 2.474412 1.350784 0.000000 6 C 1.348847 2.474124 2.884410 2.440599 1.455633 7 H 1.091148 2.190204 3.500120 3.917177 3.437591 8 H 3.919560 3.498812 2.190553 1.091290 2.131866 9 H 3.393365 3.962834 3.475436 2.136998 1.091168 10 H 2.135764 3.474775 3.971420 3.397099 2.184258 11 C 3.784850 2.488879 1.343475 2.444030 3.679731 12 C 2.442411 1.343084 2.486703 3.777857 4.212765 13 H 4.224245 2.773232 2.139868 3.453567 4.603396 14 H 4.667497 3.488903 2.137808 2.706927 4.051079 15 H 3.453587 2.141174 2.772611 4.220049 4.915360 16 H 2.699543 2.135866 3.486811 4.658965 4.868504 17 S 3.376884 3.347046 3.001561 2.738119 2.923537 18 O 4.376819 4.555444 4.016340 3.266676 3.223005 19 O 2.642962 2.854848 3.181965 3.315694 3.247778 6 7 8 9 10 6 C 0.000000 7 H 2.132171 0.000000 8 H 3.442770 5.007760 0.000000 9 H 2.184643 4.306638 2.491176 0.000000 10 H 1.088407 2.495854 4.306985 2.462440 0.000000 11 C 4.226987 4.661168 2.643096 4.576185 5.313281 12 C 3.674774 2.641489 4.659961 5.300801 4.571406 13 H 4.926593 4.927458 3.723214 5.562289 6.009539 14 H 4.886776 5.615513 2.446249 4.769315 5.945620 15 H 4.601325 3.721248 4.929576 5.999084 5.559447 16 H 4.039088 2.439692 5.613130 5.929043 4.757620 17 S 3.241478 4.091068 3.188754 3.476465 3.904123 18 O 3.832566 5.120538 3.402824 3.323721 4.259934 19 O 2.904904 3.046944 4.088762 3.983057 3.484472 11 12 13 14 15 11 C 0.000000 12 C 2.946783 0.000000 13 H 1.080169 2.705506 0.000000 14 H 1.079527 4.025926 1.799839 0.000000 15 H 2.706837 1.080148 2.090142 3.728861 0.000000 16 H 4.027226 1.080591 3.729717 5.106433 1.801568 17 S 3.756632 4.325223 4.443126 4.122663 4.828927 18 O 4.744608 5.652490 5.568468 4.864847 6.169376 19 O 4.102242 3.628355 4.567657 4.767588 4.310526 16 17 18 19 16 H 0.000000 17 S 4.968174 0.000000 18 O 6.301226 1.414690 0.000000 19 O 4.013809 1.415730 2.601988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4370330 0.8514087 0.8127302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6402726417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000243 -0.000077 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) = -0.760318383050E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-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=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-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 0.001687414 -0.000359245 0.001895033 2 6 0.000978292 -0.000210624 0.001015072 3 6 0.000754043 -0.000193738 0.000907045 4 6 0.001063383 -0.000223596 0.001318071 5 6 0.000353156 -0.000155201 0.000427856 6 6 0.000719461 -0.000175369 0.000722668 7 1 0.000221997 -0.000012342 0.000281509 8 1 0.000122571 -0.000024519 0.000143781 9 1 0.000000076 -0.000013038 -0.000008770 10 1 0.000050786 -0.000011425 0.000048547 11 6 -0.000088615 -0.000158805 -0.000115311 12 6 0.000014048 0.000120720 -0.000181109 13 1 -0.000054274 -0.000009564 -0.000054680 14 1 -0.000027929 -0.000012729 -0.000038571 15 1 -0.000086284 0.000007577 -0.000091855 16 1 0.000006956 0.000017993 -0.000026868 17 16 -0.002941742 -0.000080240 -0.002938963 18 8 -0.000544850 0.000865870 0.000064404 19 8 -0.002228489 0.000628274 -0.003367860 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367860 RMS 0.000933682 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 = 0.000000067 at pt 69 Maximum DWI gradient std dev = 0.005964884 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 4.85005 # 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 0.989387 -1.634499 0.350555 2 6 0 1.699132 -0.404592 -0.051233 3 6 0 1.173058 0.885661 0.471233 4 6 0 0.018738 0.812988 1.385760 5 6 0 -0.510827 -0.363338 1.784858 6 6 0 -0.020567 -1.623158 1.244106 7 1 0 1.328590 -2.562026 -0.113396 8 1 0 -0.357204 1.762622 1.770065 9 1 0 -1.334416 -0.409825 2.499053 10 1 0 -0.519864 -2.536339 1.562768 11 6 0 1.713609 2.075167 0.158362 12 6 0 2.783264 -0.481557 -0.840383 13 1 0 2.565192 2.191778 -0.495845 14 1 0 1.346783 3.015247 0.541850 15 1 0 3.356673 0.376608 -1.158952 16 1 0 3.169521 -1.413922 -1.226586 17 16 0 -1.467777 0.360225 -0.897484 18 8 0 -2.755110 0.561192 -0.347720 19 8 0 -0.799252 -0.757796 -1.449731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475751 0.000000 3 C 2.529724 1.488113 0.000000 4 C 2.829134 2.524119 1.474481 0.000000 5 C 2.433869 2.873474 2.474081 1.350356 0.000000 6 C 1.348544 2.473898 2.883790 2.440577 1.455992 7 H 1.091154 2.189906 3.500362 3.918406 3.438176 8 H 3.920300 3.498924 2.190371 1.091251 2.131555 9 H 3.393513 3.963130 3.475307 2.136754 1.091116 10 H 2.135560 3.474664 3.970834 3.396972 2.184340 11 C 3.784581 2.488643 1.343506 2.443806 3.679661 12 C 2.442458 1.343139 2.486440 3.778116 4.213893 13 H 4.223736 2.772882 2.139911 3.453393 4.603489 14 H 4.667383 3.488725 2.137826 2.706627 4.051002 15 H 3.453578 2.141205 2.772150 4.219929 4.916410 16 H 2.699817 2.135941 3.486623 4.659497 4.870060 17 S 3.402084 3.366066 3.020510 2.761869 2.938410 18 O 4.396579 4.567376 4.025726 3.280638 3.231014 19 O 2.684933 2.884870 3.206409 3.343124 3.271292 6 7 8 9 10 6 C 0.000000 7 H 2.131787 0.000000 8 H 3.442886 5.009183 0.000000 9 H 2.184780 4.306793 2.491163 0.000000 10 H 1.088459 2.495390 4.307030 2.462151 0.000000 11 C 4.226560 4.661078 2.642638 4.576513 5.312885 12 C 3.675571 2.640632 4.659755 5.302100 4.572518 13 H 4.926186 4.926876 3.722757 5.562795 6.009205 14 H 4.886472 5.615662 2.445639 4.769757 5.945313 15 H 4.602120 3.720467 4.928799 6.000483 5.560626 16 H 4.040392 2.438516 5.613212 5.930771 4.759399 17 S 3.258010 4.119953 3.211839 3.485286 3.916818 18 O 3.844869 5.146456 3.417368 3.326463 4.270947 19 O 2.934614 3.093340 4.112785 4.000047 3.509476 11 12 13 14 15 11 C 0.000000 12 C 2.945927 0.000000 13 H 1.080175 2.704252 0.000000 14 H 1.079526 4.025131 1.799843 0.000000 15 H 2.705564 1.080153 2.088300 3.727573 0.000000 16 H 4.026351 1.080580 3.728306 5.105612 1.801554 17 S 3.765243 4.333960 4.447554 4.128265 4.831558 18 O 4.745281 5.657175 5.566540 4.862021 6.168149 19 O 4.114135 3.644452 4.574862 4.775742 4.317770 16 17 18 19 16 H 0.000000 17 S 4.975986 0.000000 18 O 6.306722 1.414163 0.000000 19 O 4.028828 1.414875 2.603755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4296754 0.8451857 0.8090279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1711375198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.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) = -0.810903161477E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-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 0.001520045 -0.000309988 0.001690101 2 6 0.000886775 -0.000185058 0.000906004 3 6 0.000677097 -0.000170715 0.000800091 4 6 0.000920734 -0.000203500 0.001122696 5 6 0.000378216 -0.000156742 0.000427640 6 6 0.000732925 -0.000168898 0.000729008 7 1 0.000195494 -0.000007836 0.000248247 8 1 0.000101334 -0.000021435 0.000119013 9 1 0.000007051 -0.000013139 -0.000002030 10 1 0.000057267 -0.000012371 0.000055313 11 6 -0.000045669 -0.000144378 -0.000047453 12 6 0.000043814 0.000084791 -0.000111559 13 1 -0.000041995 -0.000008422 -0.000040197 14 1 -0.000022896 -0.000012448 -0.000029150 15 1 -0.000073538 0.000002849 -0.000075638 16 1 0.000009215 0.000013376 -0.000017774 17 16 -0.002726118 -0.000034837 -0.002727945 18 8 -0.000497129 0.000775904 0.000063791 19 8 -0.002122621 0.000572848 -0.003110158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110158 RMS 0.000858999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005852568 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 5.15318 # 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 1.002075 -1.636924 0.364581 2 6 0 1.706107 -0.406047 -0.043468 3 6 0 1.178499 0.883974 0.477871 4 6 0 0.026290 0.811250 1.394875 5 6 0 -0.507473 -0.364548 1.788638 6 6 0 -0.014200 -1.624672 1.250537 7 1 0 1.348940 -2.565860 -0.090805 8 1 0 -0.347863 1.760744 1.781162 9 1 0 -1.333794 -0.411286 2.499576 10 1 0 -0.513740 -2.537865 1.568946 11 6 0 1.713490 2.074202 0.158167 12 6 0 2.784062 -0.481056 -0.841298 13 1 0 2.562099 2.191329 -0.499806 14 1 0 1.344646 3.014455 0.539288 15 1 0 3.351369 0.378458 -1.167087 16 1 0 3.170741 -1.412963 -1.228160 17 16 0 -1.476361 0.360198 -0.906153 18 8 0 -2.758421 0.566066 -0.347215 19 8 0 -0.812793 -0.754295 -1.469424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475542 0.000000 3 C 2.529601 1.488059 0.000000 4 C 2.829703 2.524367 1.474371 0.000000 5 C 2.434258 2.873721 2.473746 1.349983 0.000000 6 C 1.348289 2.473652 2.883201 2.440531 1.456291 7 H 1.091153 2.189658 3.500542 3.919378 3.438655 8 H 3.920864 3.499007 2.190222 1.091213 2.131290 9 H 3.393623 3.963345 3.475141 2.136537 1.091066 10 H 2.135389 3.474515 3.970277 3.396838 2.184402 11 C 3.784333 2.488443 1.343529 2.443591 3.679486 12 C 2.442468 1.343184 2.486231 3.778337 4.214776 13 H 4.223311 2.772603 2.139948 3.453225 4.603451 14 H 4.667248 3.488566 2.137833 2.706326 4.050788 15 H 3.453542 2.141227 2.771786 4.219847 4.917217 16 H 2.700018 2.136007 3.486472 4.659937 4.871294 17 S 3.427230 3.385183 3.039432 2.784984 2.953964 18 O 4.416010 4.579223 4.034993 3.293874 3.239549 19 O 2.726968 2.915388 3.231273 3.370342 3.295465 6 7 8 9 10 6 C 0.000000 7 H 2.131474 0.000000 8 H 3.442955 5.010279 0.000000 9 H 2.184888 4.306893 2.491163 0.000000 10 H 1.088506 2.495021 4.307040 2.461890 0.000000 11 C 4.226093 4.661015 2.642261 4.576657 5.312440 12 C 3.676126 2.639929 4.659604 5.303117 4.573318 13 H 4.925737 4.926447 3.722378 5.563082 6.008810 14 H 4.886086 5.615777 2.445123 4.769955 5.944918 15 H 4.602661 3.719827 4.928204 6.001572 5.561464 16 H 4.041362 2.437562 5.613288 5.932134 4.760736 17 S 3.275506 4.148365 3.233681 3.494926 3.930843 18 O 3.857835 5.171568 3.430457 3.330015 4.283066 19 O 2.965383 3.139339 4.136168 4.017718 3.535852 11 12 13 14 15 11 C 0.000000 12 C 2.945233 0.000000 13 H 1.080178 2.703243 0.000000 14 H 1.079525 4.024492 1.799846 0.000000 15 H 2.704532 1.080157 2.086794 3.726544 0.000000 16 H 4.025644 1.080571 3.727179 5.104951 1.801540 17 S 3.774353 4.343169 4.452787 4.134303 4.834811 18 O 4.746354 5.662128 5.565312 4.859594 6.167408 19 O 4.126931 3.661498 4.583312 4.784657 4.326058 16 17 18 19 16 H 0.000000 17 S 4.984310 0.000000 18 O 6.312494 1.413673 0.000000 19 O 4.044823 1.414105 2.605413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4224265 0.8389323 0.8051824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7006840863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000283 -0.000091 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) = -0.857134480810E-02 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366740 -0.000266860 0.001501315 2 6 0.000799545 -0.000162286 0.000805179 3 6 0.000604809 -0.000151113 0.000702262 4 6 0.000794103 -0.000183735 0.000950913 5 6 0.000396262 -0.000157087 0.000427381 6 6 0.000736546 -0.000162397 0.000729893 7 1 0.000171865 -0.000004666 0.000217493 8 1 0.000082583 -0.000018401 0.000097105 9 1 0.000012859 -0.000013251 0.000004148 10 1 0.000062089 -0.000012912 0.000060665 11 6 -0.000003991 -0.000130543 0.000010866 12 6 0.000073064 0.000056660 -0.000051204 13 1 -0.000030681 -0.000007392 -0.000027707 14 1 -0.000017683 -0.000011924 -0.000020705 15 1 -0.000061564 -0.000000566 -0.000061228 16 1 0.000011772 0.000009715 -0.000009768 17 16 -0.002528410 0.000002834 -0.002536267 18 8 -0.000452486 0.000692837 0.000063298 19 8 -0.002017421 0.000521089 -0.002863638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863638 RMS 0.000790514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005671969 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 5.45631 # 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 1.014511 -1.639215 0.378202 2 6 0 1.712988 -0.407433 -0.035938 3 6 0 1.183812 0.882357 0.484232 4 6 0 0.033391 0.809516 1.403311 5 6 0 -0.503647 -0.365859 1.792752 6 6 0 -0.007218 -1.626255 1.257521 7 1 0 1.368485 -2.569357 -0.069167 8 1 0 -0.339569 1.758879 1.790966 9 1 0 -1.332420 -0.412849 2.500737 10 1 0 -0.506518 -2.539541 1.576182 11 6 0 1.713731 2.073232 0.158472 12 6 0 2.785163 -0.480731 -0.841738 13 1 0 2.559768 2.190868 -0.502715 14 1 0 1.342901 3.013595 0.537388 15 1 0 3.346673 0.379983 -1.174344 16 1 0 3.172337 -1.412254 -1.229007 17 16 0 -1.485071 0.360302 -0.914974 18 8 0 -2.761741 0.570828 -0.346660 19 8 0 -0.826827 -0.750852 -1.489239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475354 0.000000 3 C 2.529473 1.488006 0.000000 4 C 2.830147 2.524570 1.474273 0.000000 5 C 2.434582 2.873901 2.473415 1.349659 0.000000 6 C 1.348072 2.473393 2.882648 2.440468 1.456541 7 H 1.091146 2.189452 3.500669 3.920135 3.439044 8 H 3.921286 3.499068 2.190099 1.091176 2.131065 9 H 3.393702 3.963491 3.474949 2.136342 1.091016 10 H 2.135245 3.474338 3.969755 3.396700 2.184446 11 C 3.784105 2.488271 1.343547 2.443388 3.679239 12 C 2.442448 1.343222 2.486067 3.778523 4.215448 13 H 4.222958 2.772379 2.139982 3.453064 4.603318 14 H 4.667100 3.488424 2.137829 2.706031 4.050480 15 H 3.453483 2.141242 2.771502 4.219793 4.917815 16 H 2.700157 2.136066 3.486354 4.660295 4.872251 17 S 3.452287 3.404366 3.058309 2.807484 2.970232 18 O 4.435065 4.590942 4.044109 3.306377 3.248608 19 O 2.768945 2.946300 3.256475 3.397289 3.320260 6 7 8 9 10 6 C 0.000000 7 H 2.131221 0.000000 8 H 3.442986 5.011105 0.000000 9 H 2.184971 4.306950 2.491170 0.000000 10 H 1.088549 2.494735 4.307020 2.461653 0.000000 11 C 4.225609 4.660970 2.641949 4.576662 5.311975 12 C 3.676480 2.639356 4.659499 5.303888 4.573861 13 H 4.925269 4.926141 3.722062 5.563200 6.008386 14 H 4.885654 5.615863 2.444683 4.769968 5.944474 15 H 4.602993 3.719308 4.927758 6.002392 5.562023 16 H 4.042053 2.436801 5.613360 5.933181 4.761706 17 S 3.293963 4.176251 3.254275 3.505445 3.946202 18 O 3.871429 5.195819 3.442068 3.334404 4.296248 19 O 2.997129 3.184801 4.158836 4.036060 3.563540 11 12 13 14 15 11 C 0.000000 12 C 2.944675 0.000000 13 H 1.080179 2.702440 0.000000 14 H 1.079526 4.023981 1.799850 0.000000 15 H 2.703700 1.080161 2.085572 3.725728 0.000000 16 H 4.025077 1.080564 3.726290 5.104423 1.801526 17 S 3.784013 4.352884 4.458885 4.140863 4.838741 18 O 4.747865 5.667365 5.564831 4.857647 6.167188 19 O 4.140632 3.679497 4.593035 4.794371 4.335441 16 17 18 19 16 H 0.000000 17 S 4.993198 0.000000 18 O 6.318579 1.413219 0.000000 19 O 4.061833 1.413410 2.606956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4153007 0.8326571 0.8011893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2294559758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000306 -0.000096 0.000291 Rot= 1.000000 0.000068 -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) = -0.899406335208E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-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=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001226514 -0.000229250 0.001328671 2 6 0.000717793 -0.000142084 0.000713192 3 6 0.000538364 -0.000134353 0.000614468 4 6 0.000683283 -0.000165052 0.000802325 5 6 0.000407544 -0.000155859 0.000425829 6 6 0.000730607 -0.000155475 0.000724078 7 1 0.000150873 -0.000002553 0.000189363 8 1 0.000066422 -0.000015651 0.000078131 9 1 0.000017546 -0.000013303 0.000009611 10 1 0.000065313 -0.000013019 0.000064455 11 6 0.000034571 -0.000117380 0.000059497 12 6 0.000100155 0.000035347 -0.000000485 13 1 -0.000020595 -0.000006475 -0.000017166 14 1 -0.000012586 -0.000011206 -0.000013334 15 1 -0.000050528 -0.000002870 -0.000048644 16 1 0.000014298 0.000006906 -0.000002994 17 16 -0.002347826 0.000033286 -0.002362674 18 8 -0.000410541 0.000616831 0.000062613 19 8 -0.001911209 0.000472164 -0.002626935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626935 RMS 0.000727690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005447260 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 5.75944 # 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 1.026671 -1.641379 0.391381 2 6 0 1.719754 -0.408751 -0.028665 3 6 0 1.188987 0.880809 0.490311 4 6 0 0.040054 0.807795 1.411095 5 6 0 -0.499364 -0.367264 1.797210 6 6 0 0.000338 -1.627899 1.265031 7 1 0 1.387198 -2.572534 -0.048559 8 1 0 -0.332295 1.757046 1.799509 9 1 0 -1.330303 -0.414515 2.502558 10 1 0 -0.498269 -2.541353 1.584428 11 6 0 1.714358 2.072257 0.159272 12 6 0 2.786589 -0.480552 -0.841706 13 1 0 2.558227 2.190391 -0.504591 14 1 0 1.341611 3.012678 0.536160 15 1 0 3.342624 0.381225 -1.180704 16 1 0 3.174350 -1.411755 -1.229139 17 16 0 -1.493915 0.360530 -0.923964 18 8 0 -2.765063 0.575468 -0.346052 19 8 0 -0.841313 -0.747485 -1.509089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475186 0.000000 3 C 2.529341 1.487957 0.000000 4 C 2.830491 2.524734 1.474185 0.000000 5 C 2.434853 2.874026 2.473095 1.349377 0.000000 6 C 1.347889 2.473128 2.882134 2.440393 1.456749 7 H 1.091136 2.189280 3.500750 3.920716 3.439360 8 H 3.921595 3.499114 2.189997 1.091141 2.130871 9 H 3.393757 3.963580 3.474741 2.136167 1.090967 10 H 2.135125 3.474145 3.969272 3.396561 2.184478 11 C 3.783897 2.488122 1.343559 2.443199 3.678949 12 C 2.442403 1.343252 2.485941 3.778677 4.215945 13 H 4.222664 2.772199 2.140013 3.452915 4.603123 14 H 4.666947 3.488295 2.137817 2.705748 4.050116 15 H 3.453407 2.141253 2.771286 4.219757 4.918239 16 H 2.700248 2.136119 3.486263 4.660585 4.872979 17 S 3.477229 3.423598 3.077146 2.829418 2.987240 18 O 4.453702 4.602500 4.053054 3.318165 3.258175 19 O 2.810729 2.977492 3.281929 3.423913 3.345611 6 7 8 9 10 6 C 0.000000 7 H 2.131017 0.000000 8 H 3.442988 5.011714 0.000000 9 H 2.185035 4.306978 2.491180 0.000000 10 H 1.088587 2.494515 4.306976 2.461439 0.000000 11 C 4.225130 4.660935 2.641689 4.576569 5.311515 12 C 3.676675 2.638895 4.659430 5.304456 4.574201 13 H 4.924805 4.925925 3.721797 5.563195 6.007959 14 H 4.885205 5.615922 2.444304 4.769853 5.944013 15 H 4.603160 3.718890 4.927431 6.002988 5.562363 16 H 4.042519 2.436204 5.613428 5.933966 4.762382 17 S 3.313358 4.203572 3.273672 3.516890 3.962861 18 O 3.885596 5.219166 3.452234 3.339638 4.310416 19 O 3.029727 3.229584 4.180741 4.055033 3.592422 11 12 13 14 15 11 C 0.000000 12 C 2.944226 0.000000 13 H 1.080177 2.701802 0.000000 14 H 1.079527 4.023572 1.799854 0.000000 15 H 2.703030 1.080164 2.084584 3.725080 0.000000 16 H 4.024625 1.080557 3.725592 5.104001 1.801511 17 S 3.794263 4.363129 4.465884 4.148019 4.843393 18 O 4.749836 5.672891 5.565117 4.856239 6.167513 19 O 4.155217 3.698421 4.604020 4.804897 4.345935 16 17 18 19 16 H 0.000000 17 S 5.002682 0.000000 18 O 6.324993 1.412798 0.000000 19 O 4.079850 1.412784 2.608386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4083108 0.8263709 0.7970465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7581211251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938076014069E-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-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 0.001098580 -0.000196604 0.001172063 2 6 0.000642407 -0.000124213 0.000630292 3 6 0.000478489 -0.000119862 0.000537038 4 6 0.000587802 -0.000147935 0.000676080 5 6 0.000412561 -0.000152805 0.000422061 6 6 0.000715801 -0.000147855 0.000710881 7 1 0.000132296 -0.000001249 0.000163940 8 1 0.000052879 -0.000013347 0.000062096 9 1 0.000021188 -0.000013237 0.000014262 10 1 0.000067035 -0.000012705 0.000066608 11 6 0.000068607 -0.000104993 0.000098739 12 6 0.000123779 0.000019766 0.000040636 13 1 -0.000011940 -0.000005657 -0.000008496 14 1 -0.000007837 -0.000010356 -0.000007055 15 1 -0.000040568 -0.000004275 -0.000037843 16 1 0.000016540 0.000004831 0.000002503 17 16 -0.002183348 0.000057465 -0.002205566 18 8 -0.000370970 0.000547742 0.000061429 19 8 -0.001803304 0.000425287 -0.002399667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399667 RMS 0.000670001 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.005205425 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 6.06258 # 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 1.038534 -1.643418 0.404088 2 6 0 1.726390 -0.410002 -0.021660 3 6 0 1.194024 0.879328 0.496115 4 6 0 0.046313 0.806090 1.418275 5 6 0 -0.494646 -0.368754 1.802015 6 6 0 0.008410 -1.629597 1.273019 7 1 0 1.405067 -2.575414 -0.029026 8 1 0 -0.325972 1.755256 1.806868 9 1 0 -1.327468 -0.416283 2.505044 10 1 0 -0.489089 -2.543281 1.593602 11 6 0 1.715386 2.071282 0.160552 12 6 0 2.788346 -0.480490 -0.841219 13 1 0 2.557472 2.189897 -0.505481 14 1 0 1.340816 3.011717 0.535599 15 1 0 3.339237 0.382230 -1.186171 16 1 0 3.176798 -1.411424 -1.228592 17 16 0 -1.502902 0.360876 -0.933146 18 8 0 -2.768379 0.579979 -0.345389 19 8 0 -0.856197 -0.744218 -1.528880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475033 0.000000 3 C 2.529208 1.487910 0.000000 4 C 2.830754 2.524867 1.474105 0.000000 5 C 2.435079 2.874107 2.472790 1.349130 0.000000 6 C 1.347734 2.472865 2.881660 2.440309 1.456924 7 H 1.091123 2.189135 3.500793 3.921156 3.439617 8 H 3.921817 3.499149 2.189911 1.091107 2.130702 9 H 3.393795 3.963625 3.474525 2.136010 1.090918 10 H 2.135024 3.473945 3.968828 3.396422 2.184498 11 C 3.783707 2.487990 1.343568 2.443027 3.678643 12 C 2.442341 1.343278 2.485846 3.778802 4.216302 13 H 4.222416 2.772049 2.140041 3.452778 4.602896 14 H 4.666793 3.488175 2.137801 2.705484 4.049730 15 H 3.453319 2.141260 2.771125 4.219733 4.918525 16 H 2.700303 2.136168 3.486194 4.660816 4.873524 17 S 3.502040 3.442874 3.095963 2.850871 3.005003 18 O 4.471890 4.613872 4.061820 3.329284 3.268226 19 O 2.852180 3.008849 3.307554 3.450175 3.371432 6 7 8 9 10 6 C 0.000000 7 H 2.130855 0.000000 8 H 3.442969 5.012155 0.000000 9 H 2.185083 4.306984 2.491189 0.000000 10 H 1.088621 2.494349 4.306914 2.461245 0.000000 11 C 4.224672 4.660903 2.641470 4.576416 5.311076 12 C 3.676750 2.638526 4.659388 5.304858 4.574388 13 H 4.924359 4.925772 3.721574 5.563110 6.007549 14 H 4.884761 5.615956 2.443972 4.769658 5.943561 15 H 4.603203 3.718556 4.927194 6.003402 5.562538 16 H 4.042813 2.435746 5.613490 5.934539 4.762835 17 S 3.333647 4.230308 3.291980 3.529292 3.980753 18 O 3.900260 5.241588 3.461046 3.345704 4.325460 19 O 3.063018 3.273554 4.201871 4.074578 3.622332 11 12 13 14 15 11 C 0.000000 12 C 2.943863 0.000000 13 H 1.080175 2.701294 0.000000 14 H 1.079528 4.023243 1.799857 0.000000 15 H 2.702490 1.080167 2.083784 3.724565 0.000000 16 H 4.024263 1.080551 3.725046 5.103663 1.801495 17 S 3.805133 4.373917 4.473796 4.155828 4.848792 18 O 4.752274 5.678700 5.566161 4.855407 6.168387 19 O 4.170643 3.718215 4.616223 4.816222 4.357523 16 17 18 19 16 H 0.000000 17 S 5.012776 0.000000 18 O 6.331734 1.412408 0.000000 19 O 4.098828 1.412217 2.609710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4014678 0.8200855 0.7927543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2873863409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000354 -0.000104 0.000345 Rot= 1.000000 0.000064 -0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973464326574E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.83D-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 0.000982276 -0.000168388 0.001031230 2 6 0.000573892 -0.000108430 0.000556382 3 6 0.000425554 -0.000107146 0.000469883 4 6 0.000506980 -0.000132619 0.000570946 5 6 0.000411962 -0.000147844 0.000415521 6 6 0.000693192 -0.000139433 0.000690222 7 1 0.000115908 -0.000000519 0.000141237 8 1 0.000041860 -0.000011547 0.000048901 9 1 0.000023878 -0.000013018 0.000018039 10 1 0.000067379 -0.000012017 0.000067166 11 6 0.000097162 -0.000093468 0.000129191 12 6 0.000143048 0.000008873 0.000072632 13 1 -0.000004800 -0.000004931 -0.000001558 14 1 -0.000003606 -0.000009433 -0.000001844 15 1 -0.000031782 -0.000004986 -0.000028742 16 1 0.000018328 0.000003360 0.000006755 17 16 -0.002033722 0.000076397 -0.002063217 18 8 -0.000333568 0.000485215 0.000059506 19 8 -0.001693941 0.000379935 -0.002182250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182250 RMS 0.000616980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004973107 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 6.36571 # 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 1.050087 -1.645339 0.416308 2 6 0 1.732894 -0.411187 -0.014921 3 6 0 1.198937 0.877910 0.501667 4 6 0 0.052218 0.804408 1.424924 5 6 0 -0.489521 -0.370319 1.807159 6 6 0 0.016931 -1.631335 1.281423 7 1 0 1.422095 -2.578016 -0.010588 8 1 0 -0.320494 1.753511 1.813169 9 1 0 -1.323952 -0.418143 2.508183 10 1 0 -0.479096 -2.545298 1.603587 11 6 0 1.716811 2.070312 0.162289 12 6 0 2.790431 -0.480519 -0.840306 13 1 0 2.557470 2.189388 -0.505456 14 1 0 1.340536 3.010724 0.535686 15 1 0 3.336513 0.383040 -1.190771 16 1 0 3.179673 -1.411222 -1.227423 17 16 0 -1.512041 0.361333 -0.942543 18 8 0 -2.771680 0.584356 -0.344675 19 8 0 -0.871422 -0.741076 -1.548516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474895 0.000000 3 C 2.529077 1.487866 0.000000 4 C 2.830955 2.524974 1.474032 0.000000 5 C 2.435269 2.874156 2.472503 1.348913 0.000000 6 C 1.347602 2.472609 2.881227 2.440221 1.457070 7 H 1.091108 2.189010 3.500805 3.921486 3.439827 8 H 3.921976 3.499176 2.189836 1.091075 2.130554 9 H 3.393820 3.963636 3.474310 2.135866 1.090871 10 H 2.134938 3.473744 3.968423 3.396284 2.184510 11 C 3.783531 2.487870 1.343574 2.442873 3.678339 12 C 2.442270 1.343299 2.485775 3.778904 4.216550 13 H 4.222202 2.771920 2.140067 3.452655 4.602656 14 H 4.666641 3.488063 2.137780 2.705243 4.049346 15 H 3.453225 2.141264 2.771006 4.219716 4.918705 16 H 2.700333 2.136212 3.486144 4.661002 4.873925 17 S 3.526714 3.462206 3.114803 2.871955 3.023528 18 O 4.489603 4.625043 4.070413 3.339806 3.278726 19 O 2.893169 3.040264 3.333280 3.476058 3.397626 6 7 8 9 10 6 C 0.000000 7 H 2.130724 0.000000 8 H 3.442933 5.012468 0.000000 9 H 2.185119 4.306976 2.491195 0.000000 10 H 1.088652 2.494226 4.306836 2.461071 0.000000 11 C 4.224244 4.660869 2.641284 4.576228 5.310669 12 C 3.676739 2.638232 4.659364 5.305132 4.574466 13 H 4.923942 4.925659 3.721383 5.562974 6.007167 14 H 4.884339 5.615967 2.443680 4.769420 5.943136 15 H 4.603158 3.718290 4.927022 6.003673 5.562596 16 H 4.042981 2.435400 5.613547 5.934947 4.763123 17 S 3.354773 4.256462 3.309364 3.542664 3.999782 18 O 3.915332 5.263075 3.468649 3.352570 4.341244 19 O 3.096819 3.316594 4.222252 4.094616 3.653066 11 12 13 14 15 11 C 0.000000 12 C 2.943568 0.000000 13 H 1.080172 2.700889 0.000000 14 H 1.079529 4.022975 1.799861 0.000000 15 H 2.702053 1.080169 2.083136 3.724151 0.000000 16 H 4.023971 1.080545 3.724617 5.103390 1.801477 17 S 3.816641 4.385252 4.482606 4.164328 4.854952 18 O 4.755169 5.684776 5.567928 4.855164 6.169799 19 O 4.186849 3.738799 4.629568 4.828319 4.370164 16 17 18 19 16 H 0.000000 17 S 5.023474 0.000000 18 O 6.338783 1.412046 0.000000 19 O 4.118686 1.411702 2.610935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3947791 0.8138128 0.7883144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8179206508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.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) = -0.100585861774E-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.40D-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=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000876948 -0.000144081 0.000905608 2 6 0.000512470 -0.000094504 0.000491183 3 6 0.000379590 -0.000095805 0.000412605 4 6 0.000439837 -0.000119111 0.000485231 5 6 0.000406522 -0.000141102 0.000406093 6 6 0.000664083 -0.000130235 0.000662639 7 1 0.000101486 -0.000000173 0.000121203 8 1 0.000033197 -0.000010228 0.000038390 9 1 0.000025722 -0.000012633 0.000020942 10 1 0.000066501 -0.000011039 0.000066257 11 6 0.000119787 -0.000082855 0.000151638 12 6 0.000157489 0.000001707 0.000096273 13 1 0.000000821 -0.000004287 0.000003786 14 1 0.000000016 -0.000008488 0.000002382 15 1 -0.000024208 -0.000005192 -0.000021210 16 1 0.000019566 0.000002365 0.000009848 17 16 -0.001897640 0.000091045 -0.001933893 18 8 -0.000298192 0.000428799 0.000056688 19 8 -0.001583995 0.000335818 -0.001975663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975663 RMS 0.000568232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004774877 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 6.66885 # 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 1.061325 -1.647146 0.428036 2 6 0 1.739268 -0.412306 -0.008437 3 6 0 1.203746 0.876554 0.507003 4 6 0 0.057834 0.802749 1.431130 5 6 0 -0.484020 -0.371945 1.812627 6 6 0 0.025826 -1.633097 1.290169 7 1 0 1.438302 -2.580366 0.006762 8 1 0 -0.315725 1.751810 1.818578 9 1 0 -1.319801 -0.420083 2.511948 10 1 0 -0.468427 -2.547378 1.614244 11 6 0 1.718621 2.069352 0.164452 12 6 0 2.792829 -0.480611 -0.839006 13 1 0 2.558164 2.188872 -0.504611 14 1 0 1.340768 3.009712 0.536389 15 1 0 3.334430 0.383696 -1.194549 16 1 0 3.182950 -1.411112 -1.225708 17 16 0 -1.521346 0.361894 -0.952181 18 8 0 -2.774956 0.588593 -0.343914 19 8 0 -0.886927 -0.738089 -1.567909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474770 0.000000 3 C 2.528948 1.487825 0.000000 4 C 2.831109 2.525061 1.473965 0.000000 5 C 2.435431 2.874181 2.472237 1.348722 0.000000 6 C 1.347489 2.472365 2.880831 2.440131 1.457193 7 H 1.091093 2.188903 3.500793 3.921732 3.440000 8 H 3.922088 3.499197 2.189770 1.091045 2.130421 9 H 3.393837 3.963623 3.474098 2.135735 1.090823 10 H 2.134865 3.473549 3.968054 3.396150 2.184516 11 C 3.783368 2.487759 1.343579 2.442738 3.678048 12 C 2.442193 1.343317 2.485724 3.778986 4.216718 13 H 4.222013 2.771806 2.140091 3.452547 4.602419 14 H 4.666493 3.487957 2.137756 2.705026 4.048980 15 H 3.453130 2.141266 2.770920 4.219701 4.918807 16 H 2.700347 2.136253 3.486108 4.661150 4.874220 17 S 3.551258 3.481615 3.133723 2.892807 3.042815 18 O 4.506827 4.636007 4.078854 3.349827 3.289634 19 O 2.933576 3.071642 3.359054 3.501570 3.424094 6 7 8 9 10 6 C 0.000000 7 H 2.130620 0.000000 8 H 3.442886 5.012688 0.000000 9 H 2.185145 4.306961 2.491194 0.000000 10 H 1.088679 2.494133 4.306749 2.460913 0.000000 11 C 4.223851 4.660828 2.641123 4.576028 5.310299 12 C 3.676672 2.637999 4.659353 5.305307 4.574468 13 H 4.923557 4.925569 3.721219 5.562813 6.006819 14 H 4.883945 5.615958 2.443419 4.769167 5.942744 15 H 4.603056 3.718079 4.926895 6.003835 5.562574 16 H 4.043061 2.435146 5.613598 5.935232 4.763295 17 S 3.376664 4.282053 3.326032 3.557007 4.019830 18 O 3.930714 5.283637 3.475235 3.360187 4.357611 19 O 3.130937 3.358610 4.241953 4.115063 3.684395 11 12 13 14 15 11 C 0.000000 12 C 2.943325 0.000000 13 H 1.080168 2.700561 0.000000 14 H 1.079531 4.022753 1.799864 0.000000 15 H 2.701695 1.080170 2.082610 3.723814 0.000000 16 H 4.023733 1.080539 3.724275 5.103166 1.801458 17 S 3.828795 4.397128 4.492279 4.173545 4.861870 18 O 4.758499 5.691094 5.570358 4.855505 6.171722 19 O 4.203770 3.760080 4.643959 4.841147 4.383794 16 17 18 19 16 H 0.000000 17 S 5.034756 0.000000 18 O 6.346103 1.411708 0.000000 19 O 4.139319 1.411231 2.612069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3882484 0.8075635 0.7837305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3502973105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000399 -0.000107 0.000391 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) = -0.103551747553E-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=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.21D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781926 -0.000123171 0.000794372 2 6 0.000458017 -0.000082198 0.000434189 3 6 0.000340313 -0.000085531 0.000364506 4 6 0.000385188 -0.000107251 0.000416974 5 6 0.000397105 -0.000132847 0.000394039 6 6 0.000629891 -0.000120421 0.000629134 7 1 0.000088818 -0.000000062 0.000103700 8 1 0.000026647 -0.000009295 0.000030333 9 1 0.000026843 -0.000012095 0.000023026 10 1 0.000064563 -0.000009878 0.000064078 11 6 0.000136514 -0.000073160 0.000167051 12 6 0.000167042 -0.000002581 0.000112571 13 1 0.000005015 -0.000003713 0.000007718 14 1 0.000002992 -0.000007564 0.000005701 15 1 -0.000017830 -0.000005045 -0.000015088 16 1 0.000020229 0.000001732 0.000011908 17 16 -0.001773795 0.000102183 -0.001815970 18 8 -0.000264716 0.000378018 0.000052901 19 8 -0.001474761 0.000292881 -0.001781143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815970 RMS 0.000523441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004631598 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.97200 # 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 1.072246 -1.648843 0.439278 2 6 0 1.745522 -0.413362 -0.002188 3 6 0 1.208480 0.875255 0.512166 4 6 0 0.063237 0.801116 1.436998 5 6 0 -0.478177 -0.373615 1.818403 6 6 0 0.035016 -1.634865 1.299177 7 1 0 1.453712 -2.582484 0.023049 8 1 0 -0.311503 1.750149 1.823289 9 1 0 -1.315063 -0.422089 2.516304 10 1 0 -0.457228 -2.549490 1.625416 11 6 0 1.720791 2.068409 0.167005 12 6 0 2.795518 -0.480743 -0.837361 13 1 0 2.559475 2.188357 -0.503051 14 1 0 1.341496 3.008691 0.537671 15 1 0 3.332955 0.384234 -1.197563 16 1 0 3.186584 -1.411060 -1.223533 17 16 0 -1.530828 0.362551 -0.962086 18 8 0 -2.778198 0.592690 -0.343111 19 8 0 -0.902652 -0.735291 -1.586979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474655 0.000000 3 C 2.528823 1.487787 0.000000 4 C 2.831226 2.525133 1.473903 0.000000 5 C 2.435570 2.874190 2.471992 1.348552 0.000000 6 C 1.347392 2.472135 2.880470 2.440040 1.457297 7 H 1.091076 2.188808 3.500762 3.921915 3.440144 8 H 3.922167 3.499214 2.189710 1.091015 2.130299 9 H 3.393848 3.963592 3.473894 2.135613 1.090777 10 H 2.134801 3.473362 3.967718 3.396019 2.184517 11 C 3.783214 2.487654 1.343582 2.442621 3.677779 12 C 2.442117 1.343334 2.485688 3.779051 4.216828 13 H 4.221841 2.771701 2.140115 3.452453 4.602193 14 H 4.666348 3.487855 2.137731 2.704833 4.048639 15 H 3.453037 2.141267 2.770861 4.219687 4.918853 16 H 2.700353 2.136292 3.486084 4.661270 4.874437 17 S 3.575685 3.501131 3.152792 2.913586 3.062864 18 O 4.523552 4.646764 4.087169 3.359462 3.300907 19 O 2.973301 3.102907 3.384842 3.526744 3.450742 6 7 8 9 10 6 C 0.000000 7 H 2.130535 0.000000 8 H 3.442831 5.012839 0.000000 9 H 2.185163 4.306941 2.491188 0.000000 10 H 1.088703 2.494065 4.306656 2.460772 0.000000 11 C 4.223492 4.660778 2.640982 4.575827 5.309964 12 C 3.676569 2.637814 4.659347 5.305411 4.574423 13 H 4.923205 4.925487 3.721075 5.562641 6.006502 14 H 4.883584 5.615930 2.443184 4.768915 5.942388 15 H 4.602920 3.717912 4.926798 6.003919 5.562503 16 H 4.043084 2.434963 5.613641 5.935425 4.763391 17 S 3.399242 4.307111 3.342228 3.572312 4.040763 18 O 3.946300 5.303288 3.481032 3.368501 4.374391 19 O 3.165178 3.399525 4.261079 4.135833 3.716074 11 12 13 14 15 11 C 0.000000 12 C 2.943121 0.000000 13 H 1.080163 2.700292 0.000000 14 H 1.079532 4.022567 1.799867 0.000000 15 H 2.701400 1.080171 2.082181 3.723536 0.000000 16 H 4.023536 1.080532 3.723998 5.102978 1.801438 17 S 3.841591 4.409532 4.502761 4.183488 4.869529 18 O 4.762234 5.697618 5.573373 4.856410 6.174119 19 O 4.221332 3.781956 4.659286 4.854662 4.398336 16 17 18 19 16 H 0.000000 17 S 5.046586 0.000000 18 O 6.353643 1.411391 0.000000 19 O 4.160602 1.410799 2.613123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3818750 0.8013468 0.7790075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8849629874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000419 -0.000106 0.000410 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) = -0.106267605062E-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=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000696448 -0.000105167 0.000696411 2 6 0.000410152 -0.000071283 0.000384744 3 6 0.000307205 -0.000076103 0.000324714 4 6 0.000341688 -0.000096761 0.000363999 5 6 0.000384600 -0.000123492 0.000379896 6 6 0.000592033 -0.000110195 0.000591046 7 1 0.000077715 -0.000000089 0.000088535 8 1 0.000021920 -0.000008625 0.000024454 9 1 0.000027363 -0.000011425 0.000024389 10 1 0.000061757 -0.000008642 0.000060884 11 6 0.000147752 -0.000064341 0.000176468 12 6 0.000171994 -0.000004705 0.000122667 13 1 0.000007937 -0.000003199 0.000010416 14 1 0.000005343 -0.000006684 0.000008238 15 1 -0.000012579 -0.000004668 -0.000010196 16 1 0.000020347 0.000001357 0.000013090 17 16 -0.001660987 0.000110346 -0.001707992 18 8 -0.000233002 0.000332392 0.000048138 19 8 -0.001367685 0.000251284 -0.001599900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707992 RMS 0.000482354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004565024 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 7.27515 # 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 1.082850 -1.650434 0.450042 2 6 0 1.751670 -0.414354 0.003851 3 6 0 1.213175 0.874014 0.517210 4 6 0 0.068513 0.799511 1.442640 5 6 0 -0.472019 -0.375313 1.824469 6 6 0 0.044420 -1.636622 1.308363 7 1 0 1.468355 -2.584390 0.038310 8 1 0 -0.307653 1.748521 1.827516 9 1 0 -1.309789 -0.424142 2.521212 10 1 0 -0.445648 -2.551604 1.636939 11 6 0 1.723292 2.067490 0.169910 12 6 0 2.798467 -0.480894 -0.835417 13 1 0 2.561310 2.187855 -0.500895 14 1 0 1.342694 3.007674 0.539492 15 1 0 3.332047 0.384688 -1.199877 16 1 0 3.190518 -1.411036 -1.220988 17 16 0 -1.540499 0.363295 -0.972284 18 8 0 -2.781395 0.596643 -0.342275 19 8 0 -0.918545 -0.732714 -1.605662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474551 0.000000 3 C 2.528702 1.487752 0.000000 4 C 2.831318 2.525193 1.473846 0.000000 5 C 2.435693 2.874189 2.471765 1.348399 0.000000 6 C 1.347309 2.471920 2.880140 2.439950 1.457386 7 H 1.091060 2.188724 3.500717 3.922051 3.440267 8 H 3.922222 3.499227 2.189653 1.090986 2.130187 9 H 3.393856 3.963550 3.473698 2.135500 1.090731 10 H 2.134745 3.473186 3.967411 3.395893 2.184515 11 C 3.783067 2.487554 1.343585 2.442520 3.677532 12 C 2.442043 1.343348 2.485664 3.779105 4.216897 13 H 4.221680 2.771601 2.140136 3.452371 4.601981 14 H 4.666207 3.487757 2.137704 2.704662 4.048327 15 H 3.452947 2.141267 2.770821 4.219672 4.918861 16 H 2.700355 2.136327 3.486069 4.661368 4.874598 17 S 3.600011 3.520788 3.172088 2.934461 3.083669 18 O 4.539770 4.657316 4.095392 3.368835 3.312506 19 O 3.012260 3.133996 3.410629 3.551639 3.477487 6 7 8 9 10 6 C 0.000000 7 H 2.130467 0.000000 8 H 3.442771 5.012941 0.000000 9 H 2.185176 4.306920 2.491176 0.000000 10 H 1.088725 2.494013 4.306558 2.460645 0.000000 11 C 4.223166 4.660718 2.640859 4.575634 5.309661 12 C 3.676449 2.637668 4.659344 5.305464 4.574349 13 H 4.922882 4.925404 3.720949 5.562469 6.006214 14 H 4.883253 5.615884 2.442973 4.768673 5.942065 15 H 4.602766 3.717779 4.926720 6.003945 5.562403 16 H 4.043072 2.434838 5.613678 5.935553 4.763439 17 S 3.422424 4.331668 3.358219 3.588565 4.062435 18 O 3.961983 5.322047 3.486289 3.377453 4.391408 19 O 3.199358 3.439279 4.279769 4.156847 3.747860 11 12 13 14 15 11 C 0.000000 12 C 2.942948 0.000000 13 H 1.080158 2.700068 0.000000 14 H 1.079533 4.022407 1.799871 0.000000 15 H 2.701154 1.080172 2.081831 3.723303 0.000000 16 H 4.023368 1.080525 3.723769 5.102818 1.801417 17 S 3.855025 4.422444 4.513985 4.194163 4.877905 18 O 4.766332 5.704308 5.576882 4.857848 6.176939 19 O 4.239469 3.804323 4.675428 4.868818 4.413704 16 17 18 19 16 H 0.000000 17 S 5.058915 0.000000 18 O 6.361340 1.411093 0.000000 19 O 4.182403 1.410400 2.614104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3756542 0.7951704 0.7741524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4222399325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000436 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108755109119E-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=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619733 -0.000089625 0.000610423 2 6 0.000368287 -0.000061535 0.000342091 3 6 0.000279579 -0.000067383 0.000292220 4 6 0.000307851 -0.000087339 0.000324016 5 6 0.000369907 -0.000113458 0.000364390 6 6 0.000551869 -0.000099819 0.000549883 7 1 0.000067956 -0.000000177 0.000075468 8 1 0.000018717 -0.000008083 0.000020460 9 1 0.000027413 -0.000010653 0.000025171 10 1 0.000058277 -0.000007430 0.000056953 11 6 0.000154180 -0.000056314 0.000180966 12 6 0.000172880 -0.000005248 0.000127748 13 1 0.000009782 -0.000002732 0.000012073 14 1 0.000007123 -0.000005858 0.000010108 15 1 -0.000008332 -0.000004154 -0.000006337 16 1 0.000019979 0.000001159 0.000013546 17 16 -0.001558068 0.000115879 -0.001608743 18 8 -0.000202976 0.000291489 0.000042497 19 8 -0.001264159 0.000211282 -0.001432931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608743 RMS 0.000444765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596708 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 7.57831 # 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 1.093136 -1.651919 0.460340 2 6 0 1.757723 -0.415280 0.009709 3 6 0 1.217865 0.872831 0.522188 4 6 0 0.073749 0.797938 1.448176 5 6 0 -0.465576 -0.377021 1.830808 6 6 0 0.053959 -1.638349 1.317644 7 1 0 1.482254 -2.586099 0.052579 8 1 0 -0.303992 1.746923 1.831484 9 1 0 -1.304023 -0.426224 2.526638 10 1 0 -0.433838 -2.553692 1.648649 11 6 0 1.726088 2.066603 0.173129 12 6 0 2.801642 -0.481044 -0.833220 13 1 0 2.563571 2.187376 -0.498261 14 1 0 1.344329 3.006672 0.541809 15 1 0 3.331658 0.385086 -1.201556 16 1 0 3.194686 -1.411017 -1.218167 17 16 0 -1.550367 0.364115 -0.982799 18 8 0 -2.784533 0.600450 -0.341416 19 8 0 -0.934557 -0.730392 -1.623906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474456 0.000000 3 C 2.528585 1.487720 0.000000 4 C 2.831390 2.525244 1.473793 0.000000 5 C 2.435802 2.874183 2.471556 1.348261 0.000000 6 C 1.347236 2.471722 2.879835 2.439861 1.457464 7 H 1.091043 2.188648 3.500662 3.922153 3.440373 8 H 3.922261 3.499237 2.189599 1.090956 2.130082 9 H 3.393861 3.963502 3.473512 2.135394 1.090685 10 H 2.134695 3.473021 3.967127 3.395771 2.184510 11 C 3.782926 2.487459 1.343587 2.442434 3.677308 12 C 2.441974 1.343361 2.485650 3.779149 4.216939 13 H 4.221526 2.771505 2.140157 3.452300 4.601786 14 H 4.666070 3.487661 2.137676 2.704511 4.048043 15 H 3.452864 2.141266 2.770796 4.219657 4.918844 16 H 2.700357 2.136360 3.486060 4.661450 4.874722 17 S 3.624245 3.540620 3.191690 2.955604 3.105228 18 O 4.555469 4.667664 4.103558 3.378079 3.324391 19 O 3.050383 3.164864 3.436417 3.576334 3.504264 6 7 8 9 10 6 C 0.000000 7 H 2.130410 0.000000 8 H 3.442706 5.013009 0.000000 9 H 2.185184 4.306898 2.491158 0.000000 10 H 1.088744 2.493972 4.306458 2.460530 0.000000 11 C 4.222867 4.660647 2.640750 4.575453 5.309385 12 C 3.676321 2.637553 4.659340 5.305482 4.574262 13 H 4.922585 4.925316 3.720837 5.562302 6.005948 14 H 4.882949 5.615823 2.442783 4.768447 5.941769 15 H 4.602605 3.717673 4.926650 6.003932 5.562288 16 H 4.043042 2.434756 5.613707 5.935635 4.763457 17 S 3.446123 4.355751 3.374284 3.605755 4.084698 18 O 3.977655 5.339925 3.491271 3.386990 4.408485 19 O 3.233306 3.477820 4.298188 4.178043 3.779519 11 12 13 14 15 11 C 0.000000 12 C 2.942798 0.000000 13 H 1.080152 2.699878 0.000000 14 H 1.079534 4.022267 1.799874 0.000000 15 H 2.700947 1.080171 2.081545 3.723105 0.000000 16 H 4.023223 1.080517 3.723574 5.102677 1.801395 17 S 3.869082 4.435837 4.525875 4.205568 4.886969 18 O 4.770751 5.711116 5.580784 4.859783 6.180130 19 O 4.258116 3.827080 4.692264 4.883574 4.429815 16 17 18 19 16 H 0.000000 17 S 5.071688 0.000000 18 O 6.369124 1.410812 0.000000 19 O 4.204583 1.410030 2.615020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3695776 0.7890399 0.7691738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9623444050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000451 -0.000102 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) = -0.111034509375E-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=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.01D-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 0.000550886 -0.000076130 0.000535004 2 6 0.000331696 -0.000052766 0.000305389 3 6 0.000256657 -0.000059266 0.000265969 4 6 0.000282181 -0.000078689 0.000294787 5 6 0.000353895 -0.000103156 0.000348335 6 6 0.000510646 -0.000089522 0.000507161 7 1 0.000059365 -0.000000299 0.000064221 8 1 0.000016732 -0.000007560 0.000018027 9 1 0.000027118 -0.000009815 0.000025516 10 1 0.000054313 -0.000006320 0.000052547 11 6 0.000156626 -0.000048983 0.000181600 12 6 0.000170414 -0.000004683 0.000128979 13 1 0.000010756 -0.000002304 0.000012881 14 1 0.000008418 -0.000005092 0.000011437 15 1 -0.000004948 -0.000003561 -0.000003328 16 1 0.000019219 0.000001073 0.000013441 17 16 -0.001464037 0.000118946 -0.001517218 18 8 -0.000174501 0.000254903 0.000036100 19 8 -0.001165434 0.000173225 -0.001280846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517218 RMS 0.000410497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004746186 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 7.88146 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103098 -1.653297 0.470178 2 6 0 1.763694 -0.416137 0.015410 3 6 0 1.222586 0.871708 0.527155 4 6 0 0.079033 0.796403 1.453725 5 6 0 -0.458867 -0.378721 1.837413 6 6 0 0.063553 -1.640027 1.326942 7 1 0 1.495421 -2.587625 0.065886 8 1 0 -0.300338 1.745354 1.835418 9 1 0 -1.297802 -0.428313 2.532557 10 1 0 -0.421942 -2.555727 1.660388 11 6 0 1.729146 2.065759 0.176625 12 6 0 2.805006 -0.481177 -0.830811 13 1 0 2.566157 2.186934 -0.495270 14 1 0 1.346369 3.005697 0.544586 15 1 0 3.331743 0.385453 -1.202657 16 1 0 3.199018 -1.410979 -1.215156 17 16 0 -1.560438 0.364998 -0.993652 18 8 0 -2.787596 0.604110 -0.340545 19 8 0 -0.950643 -0.728359 -1.641677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474369 0.000000 3 C 2.528473 1.487691 0.000000 4 C 2.831449 2.525289 1.473743 0.000000 5 C 2.435901 2.874173 2.471363 1.348135 0.000000 6 C 1.347173 2.471538 2.879554 2.439775 1.457531 7 H 1.091026 2.188579 3.500599 3.922231 3.440466 8 H 3.922288 3.499243 2.189545 1.090926 2.129983 9 H 3.393864 3.963449 3.473334 2.135294 1.090640 10 H 2.134650 3.472867 3.966864 3.395653 2.184504 11 C 3.782788 2.487366 1.343588 2.442360 3.677104 12 C 2.441911 1.343373 2.485643 3.779186 4.216964 13 H 4.221375 2.771412 2.140176 3.452238 4.601605 14 H 4.665934 3.487568 2.137646 2.704377 4.047785 15 H 3.452787 2.141264 2.770782 4.219641 4.918812 16 H 2.700361 2.136389 3.486057 4.661520 4.874819 17 S 3.648389 3.560650 3.211671 2.977185 3.127539 18 O 4.570630 4.677804 4.111700 3.387321 3.336531 19 O 3.087604 3.195473 3.462221 3.600923 3.531028 6 7 8 9 10 6 C 0.000000 7 H 2.130363 0.000000 8 H 3.442640 5.013053 0.000000 9 H 2.185188 4.306877 2.491136 0.000000 10 H 1.088761 2.493940 4.306358 2.460427 0.000000 11 C 4.222591 4.660566 2.640655 4.575283 5.309130 12 C 3.676193 2.637462 4.659332 5.305475 4.574170 13 H 4.922308 4.925220 3.720739 5.562142 6.005701 14 H 4.882668 5.615747 2.442613 4.768237 5.941496 15 H 4.602445 3.717590 4.926585 6.003892 5.562169 16 H 4.043002 2.434709 5.613727 5.935686 4.763461 17 S 3.470249 4.379369 3.390703 3.623874 4.107400 18 O 3.993209 5.356920 3.496241 3.397072 4.425452 19 O 3.266869 3.515092 4.316519 4.199378 3.810831 11 12 13 14 15 11 C 0.000000 12 C 2.942666 0.000000 13 H 1.080146 2.699713 0.000000 14 H 1.079535 4.022142 1.799876 0.000000 15 H 2.700771 1.080170 2.081310 3.722935 0.000000 16 H 4.023094 1.080509 3.723402 5.102550 1.801371 17 S 3.883748 4.449678 4.538350 4.217700 4.896686 18 O 4.775441 5.717990 5.584975 4.862175 6.183636 19 O 4.277217 3.850131 4.709678 4.898896 4.446588 16 17 18 19 16 H 0.000000 17 S 5.084838 0.000000 18 O 6.376917 1.410546 0.000000 19 O 4.227006 1.409686 2.615877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3636340 0.7829596 0.7640830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5054284846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113124921614E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489003 -0.000064351 0.000468763 2 6 0.000299631 -0.000044805 0.000273804 3 6 0.000237638 -0.000051680 0.000244900 4 6 0.000263210 -0.000070587 0.000274205 5 6 0.000337346 -0.000092905 0.000332496 6 6 0.000469449 -0.000079514 0.000464248 7 1 0.000051768 -0.000000438 0.000054524 8 1 0.000015686 -0.000006977 0.000016845 9 1 0.000026599 -0.000008942 0.000025575 10 1 0.000050047 -0.000005360 0.000047906 11 6 0.000155964 -0.000042252 0.000179358 12 6 0.000165359 -0.000003369 0.000127420 13 1 0.000011056 -0.000001906 0.000013029 14 1 0.000009320 -0.000004384 0.000012342 15 1 -0.000002272 -0.000002928 -0.000000992 16 1 0.000018163 0.000001051 0.000012927 17 16 -0.001378001 0.000119625 -0.001432610 18 8 -0.000147449 0.000222260 0.000029101 19 8 -0.001072518 0.000137463 -0.001143841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432610 RMS 0.000379383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005033202 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 8.18462 # 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 1.112721 -1.654566 0.479557 2 6 0 1.769587 -0.416922 0.020980 3 6 0 1.227371 0.870651 0.532162 4 6 0 0.084450 0.794913 1.459403 5 6 0 -0.451911 -0.380393 1.844280 6 6 0 0.073130 -1.641639 1.336183 7 1 0 1.507850 -2.588975 0.078243 8 1 0 -0.296518 1.743815 1.839535 9 1 0 -1.291150 -0.430388 2.538956 10 1 0 -0.410099 -2.557685 1.672011 11 6 0 1.732431 2.064965 0.180365 12 6 0 2.808524 -0.481277 -0.828227 13 1 0 2.568971 2.186541 -0.492033 14 1 0 1.348784 3.004760 0.547788 15 1 0 3.332261 0.385809 -1.203226 16 1 0 3.203444 -1.410905 -1.212037 17 16 0 -1.570713 0.365927 -1.004856 18 8 0 -2.790566 0.607620 -0.339673 19 8 0 -0.966766 -0.726646 -1.658952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474290 0.000000 3 C 2.528366 1.487666 0.000000 4 C 2.831499 2.525330 1.473696 0.000000 5 C 2.435992 2.874163 2.471184 1.348020 0.000000 6 C 1.347117 2.471368 2.879292 2.439692 1.457591 7 H 1.091009 2.188516 3.500532 3.922291 3.440550 8 H 3.922307 3.499245 2.189492 1.090895 2.129889 9 H 3.393866 3.963395 3.473164 2.135198 1.090595 10 H 2.134607 3.472723 3.966617 3.395541 2.184497 11 C 3.782654 2.487277 1.343590 2.442296 3.676919 12 C 2.441855 1.343385 2.485642 3.779218 4.216978 13 H 4.221227 2.771320 2.140195 3.452184 4.601438 14 H 4.665801 3.487478 2.137617 2.704257 4.047549 15 H 3.452716 2.141262 2.770777 4.219625 4.918771 16 H 2.700367 2.136417 3.486057 4.661582 4.874899 17 S 3.672423 3.580893 3.232096 2.999361 3.150601 18 O 4.585223 4.687723 4.119842 3.396685 3.348900 19 O 3.123864 3.225791 3.488063 3.625512 3.557753 6 7 8 9 10 6 C 0.000000 7 H 2.130324 0.000000 8 H 3.442572 5.013079 0.000000 9 H 2.185189 4.306855 2.491112 0.000000 10 H 1.088775 2.493913 4.306259 2.460333 0.000000 11 C 4.222334 4.660475 2.640571 4.575126 5.308892 12 C 3.676070 2.637391 4.659321 5.305453 4.574078 13 H 4.922048 4.925114 3.720651 5.561991 6.005466 14 H 4.882405 5.615661 2.442460 4.768044 5.941241 15 H 4.602290 3.717523 4.926521 6.003834 5.562050 16 H 4.042960 2.434689 5.613740 5.935716 4.763457 17 S 3.494711 4.402511 3.407743 3.642922 4.130393 18 O 4.008543 5.373012 3.501451 3.407670 4.442145 19 O 3.299914 3.551034 4.334954 4.220833 3.841601 11 12 13 14 15 11 C 0.000000 12 C 2.942547 0.000000 13 H 1.080139 2.699567 0.000000 14 H 1.079536 4.022028 1.799879 0.000000 15 H 2.700619 1.080168 2.081115 3.722785 0.000000 16 H 4.022976 1.080499 3.723248 5.102434 1.801347 17 S 3.899005 4.463930 4.551330 4.230556 4.907025 18 O 4.780355 5.724874 5.589350 4.864985 6.187401 19 O 4.296725 3.873387 4.727557 4.914760 4.463953 16 17 18 19 16 H 0.000000 17 S 5.098296 0.000000 18 O 6.384638 1.410292 0.000000 19 O 4.249540 1.409365 2.616679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3578096 0.7769330 0.7588937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0516232289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -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) = -0.115044487286E-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=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433224 -0.000054002 0.000410397 2 6 0.000271357 -0.000037512 0.000246539 3 6 0.000221763 -0.000044576 0.000228028 4 6 0.000249566 -0.000062876 0.000260359 5 6 0.000320937 -0.000082953 0.000317512 6 6 0.000429172 -0.000069940 0.000422308 7 1 0.000045007 -0.000000586 0.000046120 8 1 0.000015336 -0.000006303 0.000016619 9 1 0.000025960 -0.000008063 0.000025469 10 1 0.000045644 -0.000004569 0.000043233 11 6 0.000153023 -0.000036044 0.000175113 12 6 0.000158473 -0.000001584 0.000123997 13 1 0.000010851 -0.000001534 0.000012689 14 1 0.000009927 -0.000003734 0.000012933 15 1 -0.000000157 -0.000002274 0.000000823 16 1 0.000016909 0.000001061 0.000012138 17 16 -0.001299178 0.000117979 -0.001354253 18 8 -0.000121679 0.000193213 0.000021666 19 8 -0.000986133 0.000104298 -0.001021690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354253 RMS 0.000351255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005473640 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 8.48778 # 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 1.121980 -1.655721 0.488469 2 6 0 1.775404 -0.417627 0.026434 3 6 0 1.232245 0.869666 0.537256 4 6 0 0.090076 0.793479 1.465316 5 6 0 -0.444717 -0.382018 1.851414 6 6 0 0.082619 -1.643167 1.345302 7 1 0 1.519518 -2.590154 0.089647 8 1 0 -0.292372 1.742313 1.844037 9 1 0 -1.284081 -0.432429 2.545838 10 1 0 -0.398435 -2.559544 1.683385 11 6 0 1.735910 2.064233 0.184318 12 6 0 2.812160 -0.481332 -0.825498 13 1 0 2.571920 2.186208 -0.488655 14 1 0 1.351548 3.003873 0.551389 15 1 0 3.333177 0.386174 -1.203298 16 1 0 3.207894 -1.410779 -1.208879 17 16 0 -1.581188 0.366881 -1.016422 18 8 0 -2.793419 0.610979 -0.338812 19 8 0 -0.982891 -0.725284 -1.675725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474218 0.000000 3 C 2.528264 1.487644 0.000000 4 C 2.831543 2.525369 1.473652 0.000000 5 C 2.436077 2.874153 2.471016 1.347913 0.000000 6 C 1.347068 2.471211 2.879046 2.439611 1.457644 7 H 1.090991 2.188458 3.500462 3.922340 3.440626 8 H 3.922320 3.499245 2.189439 1.090863 2.129800 9 H 3.393868 3.963340 3.473002 2.135108 1.090550 10 H 2.134568 3.472589 3.966385 3.395433 2.184490 11 C 3.782523 2.487190 1.343591 2.442241 3.676750 12 C 2.441805 1.343395 2.485645 3.779248 4.216986 13 H 4.221081 2.771229 2.140212 3.452137 4.601283 14 H 4.665670 3.487390 2.137586 2.704148 4.047332 15 H 3.452652 2.141260 2.770778 4.219610 4.918726 16 H 2.700376 2.136441 3.486060 4.661638 4.874968 17 S 3.696313 3.601348 3.253016 3.022272 3.174413 18 O 4.599203 4.697400 4.128000 3.406277 3.361478 19 O 3.159103 3.255792 3.513969 3.650210 3.584434 6 7 8 9 10 6 C 0.000000 7 H 2.130290 0.000000 8 H 3.442503 5.013094 0.000000 9 H 2.185187 4.306835 2.491087 0.000000 10 H 1.088788 2.493889 4.306163 2.460247 0.000000 11 C 4.222094 4.660377 2.640498 4.574980 5.308668 12 C 3.675953 2.637337 4.659306 5.305421 4.573990 13 H 4.921802 4.925000 3.720573 5.561848 6.005242 14 H 4.882157 5.615564 2.442324 4.767865 5.940999 15 H 4.602143 3.717471 4.926456 6.003766 5.561935 16 H 4.042919 2.434689 5.613747 5.935732 4.763451 17 S 3.519415 4.425135 3.425651 3.662904 4.153531 18 O 4.023556 5.388159 3.507133 3.418772 4.458412 19 O 3.332330 3.585572 4.353685 4.242414 3.871655 11 12 13 14 15 11 C 0.000000 12 C 2.942439 0.000000 13 H 1.080131 2.699435 0.000000 14 H 1.079536 4.021923 1.799882 0.000000 15 H 2.700486 1.080165 2.080950 3.722651 0.000000 16 H 4.022866 1.080490 3.723104 5.102325 1.801323 17 S 3.914834 4.478552 4.564734 4.244137 4.917955 18 O 4.785440 5.731712 5.593806 4.868177 6.191369 19 O 4.316602 3.896769 4.745798 4.931151 4.481849 16 17 18 19 16 H 0.000000 17 S 5.111988 0.000000 18 O 6.392205 1.410051 0.000000 19 O 4.272064 1.409065 2.617431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520900 0.7709634 0.7536223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6010878580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000481 -0.000086 0.000469 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) = -0.116810410781E-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382758 -0.000044846 0.000358740 2 6 0.000246222 -0.000030799 0.000222881 3 6 0.000208365 -0.000037924 0.000214478 4 6 0.000240020 -0.000055484 0.000251588 5 6 0.000305183 -0.000073462 0.000303818 6 6 0.000390510 -0.000060895 0.000382233 7 1 0.000038948 -0.000000732 0.000038794 8 1 0.000015486 -0.000005534 0.000017085 9 1 0.000025287 -0.000007200 0.000025301 10 1 0.000041243 -0.000003943 0.000038682 11 6 0.000148521 -0.000030296 0.000169592 12 6 0.000150435 0.000000477 0.000119464 13 1 0.000010292 -0.000001189 0.000012026 14 1 0.000010312 -0.000003134 0.000013291 15 1 0.000001532 -0.000001620 0.000002251 16 1 0.000015536 0.000001092 0.000011188 17 16 -0.001226805 0.000114104 -0.001281565 18 8 -0.000097139 0.000167454 0.000013991 19 8 -0.000906709 0.000073933 -0.000913838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281565 RMS 0.000325926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006068008 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 8.79093 # 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 1.130842 -1.656756 0.496898 2 6 0 1.781136 -0.418245 0.031784 3 6 0 1.237227 0.868761 0.542474 4 6 0 0.095977 0.792113 1.471559 5 6 0 -0.437292 -0.383579 1.858825 6 6 0 0.091953 -1.644596 1.354241 7 1 0 1.530386 -2.591164 0.100074 8 1 0 -0.287756 1.740858 1.849105 9 1 0 -1.276598 -0.434413 2.553219 10 1 0 -0.387067 -2.561285 1.694395 11 6 0 1.739555 2.063574 0.188458 12 6 0 2.815882 -0.481329 -0.822650 13 1 0 2.574922 2.185948 -0.485228 14 1 0 1.354639 3.003050 0.555369 15 1 0 3.334467 0.386561 -1.202895 16 1 0 3.212307 -1.410589 -1.205744 17 16 0 -1.591852 0.367836 -1.028348 18 8 0 -2.796129 0.614184 -0.337971 19 8 0 -0.998988 -0.724297 -1.691997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474151 0.000000 3 C 2.528167 1.487624 0.000000 4 C 2.831584 2.525407 1.473610 0.000000 5 C 2.436158 2.874144 2.470860 1.347814 0.000000 6 C 1.347024 2.471066 2.878816 2.439534 1.457693 7 H 1.090974 2.188406 3.500392 3.922380 3.440696 8 H 3.922329 3.499242 2.189386 1.090830 2.129715 9 H 3.393869 3.963286 3.472848 2.135021 1.090505 10 H 2.134530 3.472463 3.966166 3.395330 2.184482 11 C 3.782396 2.487107 1.343592 2.442194 3.676595 12 C 2.441761 1.343405 2.485651 3.779277 4.216990 13 H 4.220937 2.771140 2.140229 3.452096 4.601140 14 H 4.665543 3.487305 2.137554 2.704049 4.047131 15 H 3.452593 2.141257 2.770784 4.219597 4.918680 16 H 2.700386 2.136463 3.486064 4.661691 4.875029 17 S 3.720001 3.621995 3.274461 3.046032 3.198969 18 O 4.612513 4.706802 4.136177 3.416188 3.374249 19 O 3.193261 3.285449 3.539965 3.675124 3.611084 6 7 8 9 10 6 C 0.000000 7 H 2.130262 0.000000 8 H 3.442436 5.013099 0.000000 9 H 2.185183 4.306815 2.491061 0.000000 10 H 1.088800 2.493868 4.306069 2.460169 0.000000 11 C 4.221867 4.660274 2.640433 4.574846 5.308455 12 C 3.675844 2.637295 4.659288 5.305383 4.573906 13 H 4.921570 4.924880 3.720503 5.561714 6.005028 14 H 4.881924 5.615462 2.442201 4.767700 5.940770 15 H 4.602003 3.717430 4.926391 6.003691 5.561825 16 H 4.042882 2.434703 5.613748 5.935739 4.763445 17 S 3.544264 4.447177 3.444647 3.683831 4.176672 18 O 4.038154 5.402303 3.513493 3.430380 4.474114 19 O 3.364026 3.618624 4.372899 4.264148 3.900849 11 12 13 14 15 11 C 0.000000 12 C 2.942338 0.000000 13 H 1.080123 2.699312 0.000000 14 H 1.079536 4.021823 1.799885 0.000000 15 H 2.700366 1.080162 2.080805 3.722529 0.000000 16 H 4.022761 1.080480 3.722967 5.102220 1.801299 17 S 3.931211 4.493496 4.578484 4.258441 4.929445 18 O 4.790647 5.738444 5.598243 4.871716 6.195491 19 O 4.336814 3.920207 4.764310 4.948063 4.500228 16 17 18 19 16 H 0.000000 17 S 5.125837 0.000000 18 O 6.399535 1.409820 0.000000 19 O 4.294467 1.408784 2.618136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3464604 0.7650545 0.7482871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1540389047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000486 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118438896939E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-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 0.000336939 -0.000036704 0.000312841 2 6 0.000223685 -0.000024591 0.000202222 3 6 0.000196874 -0.000031696 0.000203500 4 6 0.000233514 -0.000048394 0.000246479 5 6 0.000290439 -0.000064530 0.000291636 6 6 0.000353947 -0.000052416 0.000344624 7 1 0.000033474 -0.000000860 0.000032366 8 1 0.000015978 -0.000004708 0.000018004 9 1 0.000024645 -0.000006372 0.000025127 10 1 0.000036956 -0.000003456 0.000034361 11 6 0.000143043 -0.000024971 0.000163368 12 6 0.000141812 0.000002670 0.000114400 13 1 0.000009484 -0.000000870 0.000011172 14 1 0.000010549 -0.000002588 0.000013489 15 1 0.000002902 -0.000000980 0.000003393 16 1 0.000014117 0.000001135 0.000010168 17 16 -0.001160180 0.000108122 -0.001213960 18 8 -0.000073744 0.000144688 0.000006222 19 8 -0.000834433 0.000046520 -0.000819410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213960 RMS 0.000303187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006814602 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 9.09408 # 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 1.139269 -1.657663 0.504822 2 6 0 1.786772 -0.418768 0.037035 3 6 0 1.242331 0.867946 0.547846 4 6 0 0.102209 0.790826 1.478214 5 6 0 -0.429640 -0.385057 1.866528 6 6 0 0.101075 -1.645909 1.362951 7 1 0 1.540399 -2.592005 0.109492 8 1 0 -0.282552 1.739461 1.854892 9 1 0 -1.268697 -0.436319 2.561123 10 1 0 -0.376096 -2.562890 1.704947 11 6 0 1.743339 2.062997 0.192762 12 6 0 2.819661 -0.481258 -0.819702 13 1 0 2.577904 2.185771 -0.481831 14 1 0 1.358042 3.002301 0.559712 15 1 0 3.336111 0.386984 -1.202028 16 1 0 3.216627 -1.410323 -1.202678 17 16 0 -1.602686 0.368765 -1.040626 18 8 0 -2.798668 0.617236 -0.337161 19 8 0 -1.015030 -0.723706 -1.707784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474091 0.000000 3 C 2.528077 1.487608 0.000000 4 C 2.831622 2.525444 1.473571 0.000000 5 C 2.436236 2.874137 2.470714 1.347722 0.000000 6 C 1.346986 2.470932 2.878599 2.439460 1.457737 7 H 1.090956 2.188357 3.500322 3.922414 3.440762 8 H 3.922335 3.499237 2.189332 1.090796 2.129636 9 H 3.393870 3.963233 3.472701 2.134938 1.090461 10 H 2.134495 3.472346 3.965958 3.395232 2.184475 11 C 3.782274 2.487026 1.343593 2.442154 3.676453 12 C 2.441722 1.343414 2.485660 3.779307 4.216995 13 H 4.220798 2.771053 2.140246 3.452059 4.601008 14 H 4.665419 3.487222 2.137522 2.703957 4.046946 15 H 3.452541 2.141254 2.770794 4.219586 4.918635 16 H 2.700398 2.136482 3.486070 4.661742 4.875086 17 S 3.743412 3.642799 3.296445 3.070726 3.224256 18 O 4.625089 4.715887 4.144366 3.426486 3.387201 19 O 3.226284 3.314737 3.566077 3.700354 3.637729 6 7 8 9 10 6 C 0.000000 7 H 2.130237 0.000000 8 H 3.442369 5.013099 0.000000 9 H 2.185177 4.306796 2.491037 0.000000 10 H 1.088810 2.493848 4.305979 2.460097 0.000000 11 C 4.221654 4.660168 2.640376 4.574722 5.308253 12 C 3.675744 2.637264 4.659267 5.305343 4.573828 13 H 4.921349 4.924756 3.720440 5.561588 6.004823 14 H 4.881703 5.615355 2.442090 4.767548 5.940552 15 H 4.601873 3.717398 4.926325 6.003615 5.561722 16 H 4.042848 2.434728 5.613744 5.935740 4.763439 17 S 3.569159 4.468547 3.464908 3.705712 4.199678 18 O 4.052248 5.415369 3.520700 3.442504 4.489127 19 O 3.394932 3.650103 4.392765 4.286083 3.929068 11 12 13 14 15 11 C 0.000000 12 C 2.942242 0.000000 13 H 1.080115 2.699194 0.000000 14 H 1.079536 4.021728 1.799888 0.000000 15 H 2.700256 1.080157 2.080672 3.722414 0.000000 16 H 4.022659 1.080469 3.722832 5.102118 1.801275 17 S 3.948107 4.508714 4.592505 4.273465 4.941468 18 O 4.795922 5.745011 5.602567 4.875567 6.199720 19 O 4.357338 3.943644 4.783011 4.965495 4.519055 16 17 18 19 16 H 0.000000 17 S 5.139766 0.000000 18 O 6.406550 1.409600 0.000000 19 O 4.316653 1.408522 2.618797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3409075 0.7592110 0.7429082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7107724469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119945019201E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295221 -0.000029427 0.000271906 2 6 0.000203310 -0.000018848 0.000184063 3 6 0.000186821 -0.000025877 0.000194471 4 6 0.000229149 -0.000041633 0.000243849 5 6 0.000276886 -0.000056224 0.000280963 6 6 0.000319777 -0.000044488 0.000309839 7 1 0.000028495 -0.000000942 0.000026706 8 1 0.000016694 -0.000003880 0.000019182 9 1 0.000024076 -0.000005595 0.000024972 10 1 0.000032863 -0.000003068 0.000030335 11 6 0.000137040 -0.000020043 0.000156860 12 6 0.000133047 0.000004893 0.000109206 13 1 0.000008504 -0.000000579 0.000010238 14 1 0.000010691 -0.000002096 0.000013574 15 1 0.000004034 -0.000000367 0.000004330 16 1 0.000012703 0.000001195 0.000009146 17 16 -0.001098563 0.000100209 -0.001150823 18 8 -0.000051491 0.000124646 -0.000001490 19 8 -0.000769256 0.000022123 -0.000737327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150823 RMS 0.000282800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007699791 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 9.39723 # 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 1.147218 -1.658435 0.512216 2 6 0 1.792295 -0.419189 0.042188 3 6 0 1.247562 0.867229 0.553392 4 6 0 0.108814 0.789633 1.485344 5 6 0 -0.421765 -0.386436 1.874537 6 6 0 0.109929 -1.647095 1.371392 7 1 0 1.549498 -2.592674 0.117860 8 1 0 -0.276661 1.738136 1.861522 9 1 0 -1.260370 -0.438129 2.569576 10 1 0 -0.365612 -2.564344 1.714962 11 6 0 1.747237 2.062514 0.197210 12 6 0 2.823470 -0.481110 -0.816665 13 1 0 2.580805 2.185686 -0.478527 14 1 0 1.361741 3.001639 0.564408 15 1 0 3.338100 0.387455 -1.200699 16 1 0 3.220805 -1.409973 -1.199719 17 16 0 -1.613667 0.369640 -1.053235 18 8 0 -2.801004 0.620136 -0.336390 19 8 0 -1.030999 -0.723525 -1.723111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474036 0.000000 3 C 2.527992 1.487594 0.000000 4 C 2.831660 2.525482 1.473534 0.000000 5 C 2.436310 2.874133 2.470578 1.347636 0.000000 6 C 1.346952 2.470807 2.878395 2.439390 1.457777 7 H 1.090939 2.188312 3.500255 3.922446 3.440825 8 H 3.922340 3.499230 2.189278 1.090761 2.129561 9 H 3.393870 3.963182 3.472561 2.134859 1.090417 10 H 2.134461 3.472236 3.965763 3.395139 2.184469 11 C 3.782157 2.486948 1.343594 2.442119 3.676323 12 C 2.441689 1.343423 2.485671 3.779338 4.217000 13 H 4.220665 2.770969 2.140262 3.452028 4.600886 14 H 4.665301 3.487141 2.137490 2.703872 4.046774 15 H 3.452493 2.141250 2.770806 4.219580 4.918594 16 H 2.700411 2.136498 3.486077 4.661793 4.875140 17 S 3.766459 3.663712 3.318958 3.096404 3.250250 18 O 4.636860 4.724607 4.152548 3.437220 3.400317 19 O 3.258125 3.343635 3.592326 3.725990 3.664405 6 7 8 9 10 6 C 0.000000 7 H 2.130216 0.000000 8 H 3.442305 5.013096 0.000000 9 H 2.185169 4.306777 2.491014 0.000000 10 H 1.088819 2.493829 4.305895 2.460030 0.000000 11 C 4.221454 4.660061 2.640326 4.574607 5.308061 12 C 3.675652 2.637242 4.659244 5.305302 4.573756 13 H 4.921141 4.924631 3.720383 5.561471 6.004628 14 H 4.881494 5.615246 2.441989 4.767407 5.940345 15 H 4.601752 3.717372 4.926260 6.003539 5.561625 16 H 4.042819 2.434761 5.613738 5.935738 4.763436 17 S 3.593997 4.489140 3.486571 3.728548 4.222419 18 O 4.065758 5.427279 3.528887 3.455158 4.503343 19 O 3.425003 3.679926 4.413433 4.308274 3.956224 11 12 13 14 15 11 C 0.000000 12 C 2.942149 0.000000 13 H 1.080106 2.699079 0.000000 14 H 1.079536 4.021636 1.799892 0.000000 15 H 2.700151 1.080152 2.080544 3.722305 0.000000 16 H 4.022559 1.080459 3.722698 5.102018 1.801251 17 S 3.965490 4.524150 4.606725 4.289200 4.953994 18 O 4.801216 5.751358 5.606693 4.879696 6.204011 19 O 4.378155 3.967032 4.801836 4.983452 4.538305 16 17 18 19 16 H 0.000000 17 S 5.153698 0.000000 18 O 6.413179 1.409391 0.000000 19 O 4.338547 1.408277 2.619415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3354206 0.7534389 0.7375058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2716649601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121342548535E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-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 0.000257186 -0.000022897 0.000235333 2 6 0.000184773 -0.000013548 0.000168008 3 6 0.000177834 -0.000020461 0.000186879 4 6 0.000226178 -0.000035248 0.000242713 5 6 0.000264550 -0.000048579 0.000271616 6 6 0.000288126 -0.000037073 0.000277989 7 1 0.000023939 -0.000000941 0.000021717 8 1 0.000017545 -0.000003113 0.000020447 9 1 0.000023606 -0.000004883 0.000024831 10 1 0.000029019 -0.000002738 0.000026637 11 6 0.000130826 -0.000015494 0.000150351 12 6 0.000124457 0.000007078 0.000104146 13 1 0.000007410 -0.000000319 0.000009314 14 1 0.000010773 -0.000001662 0.000013576 15 1 0.000004978 0.000000197 0.000005116 16 1 0.000011335 0.000001278 0.000008170 17 16 -0.001041259 0.000090605 -0.001091403 18 8 -0.000030349 0.000107072 -0.000009066 19 8 -0.000710927 0.000000725 -0.000666373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091403 RMS 0.000264501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008708026 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 9.70037 # 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 1.154648 -1.659066 0.519056 2 6 0 1.797688 -0.419500 0.047240 3 6 0 1.252919 0.866620 0.559124 4 6 0 0.115819 0.788543 1.492992 5 6 0 -0.413671 -0.387701 1.882860 6 6 0 0.118472 -1.648139 1.379529 7 1 0 1.557627 -2.593169 0.125139 8 1 0 -0.270016 1.736895 1.869083 9 1 0 -1.251609 -0.439825 2.578603 10 1 0 -0.355685 -2.565635 1.724381 11 6 0 1.751228 2.062131 0.201787 12 6 0 2.827291 -0.480877 -0.813550 13 1 0 2.583574 2.185702 -0.475367 14 1 0 1.365724 3.001073 0.569445 15 1 0 3.340424 0.387980 -1.198905 16 1 0 3.224805 -1.409532 -1.196891 17 16 0 -1.624765 0.370430 -1.066145 18 8 0 -2.803106 0.622888 -0.335667 19 8 0 -1.046882 -0.723760 -1.738012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473986 0.000000 3 C 2.527914 1.487583 0.000000 4 C 2.831697 2.525520 1.473500 0.000000 5 C 2.436383 2.874130 2.470450 1.347556 0.000000 6 C 1.346921 2.470692 2.878203 2.439324 1.457815 7 H 1.090922 2.188272 3.500190 3.922475 3.440885 8 H 3.922345 3.499222 2.189224 1.090726 2.129491 9 H 3.393870 3.963133 3.472428 2.134783 1.090373 10 H 2.134428 3.472134 3.965578 3.395051 2.184463 11 C 3.782046 2.486873 1.343596 2.442089 3.676203 12 C 2.441659 1.343431 2.485684 3.779370 4.217007 13 H 4.220538 2.770886 2.140278 3.452000 4.600773 14 H 4.665189 3.487064 2.137457 2.703791 4.046615 15 H 3.452449 2.141247 2.770819 4.219578 4.918556 16 H 2.700424 2.136513 3.486085 4.661845 4.875194 17 S 3.789045 3.684672 3.341972 3.123081 3.276911 18 O 4.647761 4.732916 4.160696 3.448413 3.413583 19 O 3.288752 3.372132 3.618732 3.752108 3.691152 6 7 8 9 10 6 C 0.000000 7 H 2.130198 0.000000 8 H 3.442244 5.013090 0.000000 9 H 2.185159 4.306760 2.490995 0.000000 10 H 1.088828 2.493811 4.305815 2.459968 0.000000 11 C 4.221265 4.659955 2.640280 4.574502 5.307881 12 C 3.675568 2.637226 4.659221 5.305262 4.573691 13 H 4.920946 4.924508 3.720329 5.561363 6.004443 14 H 4.881296 5.615139 2.441895 4.767277 5.940149 15 H 4.601640 3.717353 4.926196 6.003466 5.561535 16 H 4.042793 2.434798 5.613730 5.935736 4.763435 17 S 3.618677 4.508847 3.509720 3.752326 4.244772 18 O 4.078612 5.437955 3.538146 3.468353 4.516675 19 O 3.454213 3.708030 4.435028 4.330785 3.982264 11 12 13 14 15 11 C 0.000000 12 C 2.942059 0.000000 13 H 1.080096 2.698964 0.000000 14 H 1.079536 4.021546 1.799896 0.000000 15 H 2.700049 1.080147 2.080416 3.722198 0.000000 16 H 4.022459 1.080448 3.722563 5.101918 1.801228 17 S 3.983319 4.539750 4.621077 4.305632 4.966995 18 O 4.806478 5.757433 5.610546 4.884069 6.208327 19 O 4.399253 3.990342 4.820731 5.001940 4.557966 16 17 18 19 16 H 0.000000 17 S 5.167561 0.000000 18 O 6.419357 1.409191 0.000000 19 O 4.360092 1.408051 2.619992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3299920 0.7477451 0.7320996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8371546359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000490 -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) = -0.122643775800E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222513 -0.000017013 0.000202627 2 6 0.000167823 -0.000008689 0.000153737 3 6 0.000169618 -0.000015448 0.000180300 4 6 0.000223968 -0.000029291 0.000242251 5 6 0.000253326 -0.000041624 0.000263271 6 6 0.000259000 -0.000030113 0.000249041 7 1 0.000019752 -0.000000816 0.000017337 8 1 0.000018465 -0.000002468 0.000021663 9 1 0.000023237 -0.000004250 0.000024671 10 1 0.000025454 -0.000002419 0.000023275 11 6 0.000124618 -0.000011315 0.000144008 12 6 0.000116254 0.000009180 0.000099359 13 1 0.000006243 -0.000000090 0.000008464 14 1 0.000010820 -0.000001289 0.000013509 15 1 0.000005770 0.000000691 0.000005798 16 1 0.000010036 0.000001392 0.000007267 17 16 -0.000987450 0.000079574 -0.001034895 18 8 -0.000010412 0.000091749 -0.000016407 19 8 -0.000659036 -0.000017760 -0.000605275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034895 RMS 0.000248001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009806772 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 10.00351 # 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 1.161526 -1.659549 0.525322 2 6 0 1.802933 -0.419695 0.052185 3 6 0 1.258397 0.866125 0.565045 4 6 0 0.123237 0.787568 1.501180 5 6 0 -0.405366 -0.388839 1.891502 6 6 0 0.126665 -1.649034 1.387340 7 1 0 1.564738 -2.593488 0.131302 8 1 0 -0.262572 1.735749 1.877628 9 1 0 -1.242412 -0.441393 2.588217 10 1 0 -0.346371 -2.566752 1.733162 11 6 0 1.755292 2.061858 0.206478 12 6 0 2.831104 -0.480552 -0.810362 13 1 0 2.586175 2.185824 -0.472385 14 1 0 1.369978 3.000612 0.574815 15 1 0 3.343080 0.388568 -1.196646 16 1 0 3.228599 -1.408995 -1.194210 17 16 0 -1.635946 0.371106 -1.079316 18 8 0 -2.804946 0.625499 -0.334999 19 8 0 -1.062674 -0.724412 -1.752529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473940 0.000000 3 C 2.527843 1.487574 0.000000 4 C 2.831735 2.525559 1.473468 0.000000 5 C 2.436453 2.874130 2.470330 1.347482 0.000000 6 C 1.346894 2.470584 2.878022 2.439263 1.457850 7 H 1.090905 2.188235 3.500129 3.922504 3.440944 8 H 3.922351 3.499213 2.189170 1.090692 2.129427 9 H 3.393871 3.963087 3.472301 2.134712 1.090330 10 H 2.134397 3.472038 3.965403 3.394969 2.184458 11 C 3.781942 2.486801 1.343597 2.442063 3.676094 12 C 2.441634 1.343439 2.485698 3.779406 4.217016 13 H 4.220419 2.770807 2.140295 3.451976 4.600671 14 H 4.665083 3.486989 2.137424 2.703716 4.046467 15 H 3.452410 2.141243 2.770834 4.219580 4.918523 16 H 2.700436 2.136525 3.486093 4.661898 4.875247 17 S 3.811072 3.705610 3.365440 3.150734 3.304180 18 O 4.657735 4.740769 4.168781 3.460069 3.426977 19 O 3.318155 3.400228 3.645315 3.778769 3.718014 6 7 8 9 10 6 C 0.000000 7 H 2.130183 0.000000 8 H 3.442186 5.013084 0.000000 9 H 2.185149 4.306743 2.490978 0.000000 10 H 1.088836 2.493794 4.305742 2.459911 0.000000 11 C 4.221088 4.659851 2.640240 4.574405 5.307710 12 C 3.675492 2.637217 4.659197 5.305225 4.573631 13 H 4.920762 4.924388 3.720280 5.561262 6.004269 14 H 4.881110 5.615033 2.441807 4.767156 5.939964 15 H 4.601536 3.717339 4.926133 6.003396 5.561452 16 H 4.042773 2.434838 5.613722 5.935735 4.763435 17 S 3.643096 4.527559 3.534392 3.777013 4.266620 18 O 4.090756 5.447335 3.548526 3.482091 4.529056 19 O 3.482561 3.734376 4.457645 4.353675 4.007163 11 12 13 14 15 11 C 0.000000 12 C 2.941970 0.000000 13 H 1.080087 2.698848 0.000000 14 H 1.079536 4.021456 1.799900 0.000000 15 H 2.699949 1.080141 2.080286 3.722093 0.000000 16 H 4.022360 1.080438 3.722427 5.101818 1.801206 17 S 4.001550 4.555458 4.635501 4.322734 4.980439 18 O 4.811663 5.763192 5.614060 4.888651 6.212632 19 O 4.420627 4.013559 4.839663 5.020969 4.578034 16 17 18 19 16 H 0.000000 17 S 5.181288 0.000000 18 O 6.425034 1.409002 0.000000 19 O 4.381255 1.407841 2.620527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3246185 0.7421370 0.7267075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4077051390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000488 -0.000039 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) = -0.123859358760E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.90D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190965 -0.000011695 0.000173407 2 6 0.000152280 -0.000004270 0.000140973 3 6 0.000161930 -0.000010838 0.000174386 4 6 0.000221991 -0.000023806 0.000241774 5 6 0.000243018 -0.000035380 0.000255522 6 6 0.000232293 -0.000023549 0.000222826 7 1 0.000015896 -0.000000530 0.000013521 8 1 0.000019400 -0.000001994 0.000022724 9 1 0.000022958 -0.000003703 0.000024451 10 1 0.000022182 -0.000002075 0.000020240 11 6 0.000118549 -0.000007489 0.000137912 12 6 0.000108564 0.000011161 0.000094906 13 1 0.000005038 0.000000108 0.000007735 14 1 0.000010844 -0.000000981 0.000013380 15 1 0.000006425 0.000001094 0.000006400 16 1 0.000008824 0.000001543 0.000006455 17 16 -0.000936309 0.000067392 -0.000980413 18 8 0.000008218 0.000078472 -0.000023457 19 8 -0.000613065 -0.000033458 -0.000552742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980413 RMS 0.000232993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010966390 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 10.30665 # 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 1.167825 -1.659878 0.531004 2 6 0 1.808015 -0.419769 0.057020 3 6 0 1.263986 0.865750 0.571152 4 6 0 0.131069 0.786715 1.509914 5 6 0 -0.396861 -0.389843 1.900458 6 6 0 0.134481 -1.649770 1.394806 7 1 0 1.570801 -2.593628 0.136338 8 1 0 -0.254311 1.734707 1.887176 9 1 0 -1.232785 -0.442823 2.598420 10 1 0 -0.337709 -2.567687 1.741281 11 6 0 1.759416 2.061700 0.211274 12 6 0 2.834901 -0.480133 -0.807104 13 1 0 2.588582 2.186059 -0.469597 14 1 0 1.374491 3.000262 0.580505 15 1 0 3.346064 0.389223 -1.193918 16 1 0 3.232171 -1.408357 -1.191681 17 16 0 -1.647170 0.371639 -1.092697 18 8 0 -2.806499 0.627979 -0.334392 19 8 0 -1.078383 -0.725473 -1.766714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473898 0.000000 3 C 2.527777 1.487568 0.000000 4 C 2.831774 2.525599 1.473439 0.000000 5 C 2.436522 2.874132 2.470219 1.347413 0.000000 6 C 1.346870 2.470484 2.877852 2.439205 1.457884 7 H 1.090890 2.188202 3.500071 3.922532 3.441000 8 H 3.922357 3.499204 2.189117 1.090657 2.129368 9 H 3.393871 3.963043 3.472181 2.134644 1.090287 10 H 2.134367 3.471948 3.965239 3.394892 2.184454 11 C 3.781844 2.486733 1.343599 2.442041 3.675994 12 C 2.441613 1.343447 2.485712 3.779442 4.217028 13 H 4.220307 2.770731 2.140311 3.451956 4.600576 14 H 4.664983 3.486917 2.137391 2.703644 4.046328 15 H 3.452375 2.141240 2.770848 4.219585 4.918495 16 H 2.700449 2.136535 3.486100 4.661951 4.875301 17 S 3.832449 3.726457 3.389303 3.179309 3.331982 18 O 4.666739 4.748128 4.176769 3.472170 3.440475 19 O 3.346352 3.427937 3.672098 3.806018 3.745032 6 7 8 9 10 6 C 0.000000 7 H 2.130171 0.000000 8 H 3.442132 5.013079 0.000000 9 H 2.185137 4.306728 2.490966 0.000000 10 H 1.088843 2.493778 4.305675 2.459857 0.000000 11 C 4.220921 4.659750 2.640203 4.574316 5.307549 12 C 3.675422 2.637213 4.659173 5.305191 4.573577 13 H 4.920590 4.924271 3.720234 5.561169 6.004104 14 H 4.880933 5.614929 2.441724 4.767043 5.939788 15 H 4.601440 3.717329 4.926071 6.003331 5.561375 16 H 4.042756 2.434882 5.613713 5.935735 4.763439 17 S 3.667157 4.545182 3.560570 3.802552 4.287861 18 O 4.102149 5.455373 3.560039 3.496366 4.540443 19 O 3.510067 3.758961 4.481350 4.376999 4.030927 11 12 13 14 15 11 C 0.000000 12 C 2.941883 0.000000 13 H 1.080077 2.698734 0.000000 14 H 1.079536 4.021368 1.799905 0.000000 15 H 2.699851 1.080135 2.080154 3.721989 0.000000 16 H 4.022261 1.080427 3.722290 5.101719 1.801185 17 S 4.020134 4.571218 4.649944 4.340473 4.994291 18 O 4.816730 5.768601 5.617188 4.893408 6.216898 19 O 4.442282 4.036686 4.858618 5.040549 4.598518 16 17 18 19 16 H 0.000000 17 S 5.194819 0.000000 18 O 6.430174 1.408822 0.000000 19 O 4.402029 1.407648 2.621023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3193010 0.7366219 0.7213449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9837603076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.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) = -0.124998227187E-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=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.68D-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 0.000162356 -0.000006871 0.000147350 2 6 0.000138002 -0.000000295 0.000129498 3 6 0.000154584 -0.000006634 0.000168841 4 6 0.000219807 -0.000018823 0.000240724 5 6 0.000233362 -0.000029849 0.000247938 6 6 0.000207853 -0.000017333 0.000199110 7 1 0.000012348 -0.000000058 0.000010238 8 1 0.000020299 -0.000001722 0.000023542 9 1 0.000022744 -0.000003248 0.000024124 10 1 0.000019200 -0.000001681 0.000017512 11 6 0.000112692 -0.000004007 0.000132089 12 6 0.000101442 0.000012999 0.000090778 13 1 0.000003825 0.000000277 0.000007149 14 1 0.000010851 -0.000000739 0.000013191 15 1 0.000006951 0.000001388 0.000006939 16 1 0.000007710 0.000001731 0.000005742 17 16 -0.000887012 0.000054346 -0.000927057 18 8 0.000025412 0.000067052 -0.000030181 19 8 -0.000572426 -0.000046534 -0.000507527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927057 RMS 0.000219171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012162609 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 10.60979 # 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 1.173533 -1.660050 0.536099 2 6 0 1.812926 -0.419718 0.061742 3 6 0 1.269677 0.865500 0.577437 4 6 0 0.139302 0.785987 1.519177 5 6 0 -0.388171 -0.390706 1.909711 6 6 0 0.141901 -1.650343 1.401916 7 1 0 1.575805 -2.593587 0.140253 8 1 0 -0.245240 1.733773 1.897714 9 1 0 -1.222742 -0.444108 2.609193 10 1 0 -0.329722 -2.568434 1.748726 11 6 0 1.763588 2.061660 0.216167 12 6 0 2.838674 -0.479615 -0.803776 13 1 0 2.590786 2.186412 -0.467007 14 1 0 1.379250 3.000028 0.586505 15 1 0 3.349371 0.389946 -1.190724 16 1 0 3.235515 -1.407617 -1.189302 17 16 0 -1.658399 0.372001 -1.106231 18 8 0 -2.807746 0.630341 -0.333855 19 8 0 -1.094029 -0.726934 -1.780623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473860 0.000000 3 C 2.527717 1.487564 0.000000 4 C 2.831814 2.525640 1.473412 0.000000 5 C 2.436588 2.874136 2.470115 1.347350 0.000000 6 C 1.346848 2.470391 2.877692 2.439151 1.457915 7 H 1.090875 2.188172 3.500018 3.922561 3.441056 8 H 3.922365 3.499194 2.189064 1.090624 2.129315 9 H 3.393872 3.963002 3.472068 2.134580 1.090245 10 H 2.134338 3.471863 3.965084 3.394821 2.184452 11 C 3.781752 2.486668 1.343601 2.442024 3.675902 12 C 2.441595 1.343453 2.485726 3.779479 4.217042 13 H 4.220201 2.770659 2.140327 3.451940 4.600490 14 H 4.664888 3.486848 2.137358 2.703576 4.046199 15 H 3.452344 2.141236 2.770862 4.219592 4.918469 16 H 2.700463 2.136543 3.486108 4.662005 4.875355 17 S 3.853093 3.747143 3.413490 3.208720 3.360225 18 O 4.674751 4.754969 4.184631 3.484688 3.454051 19 O 3.373388 3.455297 3.699108 3.833890 3.772247 6 7 8 9 10 6 C 0.000000 7 H 2.130161 0.000000 8 H 3.442082 5.013074 0.000000 9 H 2.185124 4.306714 2.490959 0.000000 10 H 1.088850 2.493762 4.305615 2.459807 0.000000 11 C 4.220762 4.659651 2.640170 4.574233 5.307396 12 C 3.675359 2.637215 4.659147 5.305159 4.573528 13 H 4.920426 4.924158 3.720192 5.561082 6.003948 14 H 4.880766 5.614828 2.441646 4.766938 5.939621 15 H 4.601351 3.717325 4.926007 6.003269 5.561304 16 H 4.042744 2.434929 5.613702 5.935737 4.763446 17 S 3.690767 4.561635 3.588193 3.828866 4.308401 18 O 4.112765 5.462052 3.572660 3.511156 4.550814 19 O 3.536773 3.781821 4.506183 4.400801 4.053590 11 12 13 14 15 11 C 0.000000 12 C 2.941797 0.000000 13 H 1.080068 2.698622 0.000000 14 H 1.079537 4.021282 1.799911 0.000000 15 H 2.699756 1.080129 2.080026 3.721888 0.000000 16 H 4.022163 1.080417 3.722153 5.101622 1.801166 17 S 4.039020 4.586981 4.664361 4.358806 5.008516 18 O 4.821648 5.773638 5.619896 4.898307 6.221102 19 O 4.464236 4.059748 4.877605 5.060696 4.619438 16 17 18 19 16 H 0.000000 17 S 5.208103 0.000000 18 O 6.434755 1.408653 0.000000 19 O 4.422437 1.407471 2.621481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3140444 0.7312056 0.7160241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5656994461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126067571699E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136539 -0.000002487 0.000124184 2 6 0.000124888 0.000003237 0.000119113 3 6 0.000147428 -0.000002835 0.000163415 4 6 0.000217056 -0.000014355 0.000238665 5 6 0.000224078 -0.000025020 0.000240111 6 6 0.000185485 -0.000011435 0.000177621 7 1 0.000009093 0.000000608 0.000007454 8 1 0.000021120 -0.000001661 0.000024061 9 1 0.000022559 -0.000002884 0.000023645 10 1 0.000016499 -0.000001220 0.000015063 11 6 0.000107085 -0.000000851 0.000126522 12 6 0.000094893 0.000014675 0.000086942 13 1 0.000002634 0.000000422 0.000006716 14 1 0.000010841 -0.000000560 0.000012941 15 1 0.000007347 0.000001565 0.000007422 16 1 0.000006702 0.000001955 0.000005129 17 16 -0.000838752 0.000040737 -0.000873990 18 8 0.000041008 0.000057304 -0.000036547 19 8 -0.000536503 -0.000057196 -0.000468467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873990 RMS 0.000206244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013378549 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 10.91293 # 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 1.178647 -1.660061 0.540615 2 6 0 1.817660 -0.419539 0.066349 3 6 0 1.275458 0.865376 0.583888 4 6 0 0.147917 0.785386 1.528940 5 6 0 -0.379316 -0.391426 1.919238 6 6 0 0.148915 -1.650748 1.408666 7 1 0 1.579756 -2.593360 0.143072 8 1 0 -0.235382 1.732949 1.909200 9 1 0 -1.212304 -0.445246 2.620507 10 1 0 -0.322417 -2.568988 1.755498 11 6 0 1.767800 2.061742 0.221154 12 6 0 2.842422 -0.478997 -0.800376 13 1 0 2.592786 2.186884 -0.464603 14 1 0 1.384243 2.999912 0.592803 15 1 0 3.352998 0.390741 -1.187070 16 1 0 3.238637 -1.406773 -1.187062 17 16 0 -1.669593 0.372169 -1.119857 18 8 0 -2.808675 0.632604 -0.333395 19 8 0 -1.109646 -0.728777 -1.794320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473825 0.000000 3 C 2.527662 1.487561 0.000000 4 C 2.831854 2.525680 1.473387 0.000000 5 C 2.436654 2.874142 2.470018 1.347291 0.000000 6 C 1.346828 2.470304 2.877540 2.439101 1.457945 7 H 1.090860 2.188146 3.499967 3.922590 3.441110 8 H 3.922374 3.499184 2.189012 1.090592 2.129269 9 H 3.393873 3.962962 3.471961 2.134520 1.090204 10 H 2.134311 3.471784 3.964938 3.394756 2.184451 11 C 3.781663 2.486605 1.343603 2.442010 3.675817 12 C 2.441581 1.343460 2.485740 3.779515 4.217056 13 H 4.220099 2.770590 2.140344 3.451927 4.600410 14 H 4.664798 3.486782 2.137324 2.703512 4.046077 15 H 3.452316 2.141232 2.770874 4.219597 4.918445 16 H 2.700478 2.136549 3.486115 4.662057 4.875408 17 S 3.872931 3.767602 3.437925 3.238861 3.388804 18 O 4.681767 4.761279 4.192343 3.497581 3.467676 19 O 3.399338 3.482361 3.726383 3.862411 3.799698 6 7 8 9 10 6 C 0.000000 7 H 2.130153 0.000000 8 H 3.442038 5.013071 0.000000 9 H 2.185111 4.306702 2.490957 0.000000 10 H 1.088858 2.493747 4.305561 2.459760 0.000000 11 C 4.220611 4.659553 2.640141 4.574157 5.307248 12 C 3.675302 2.637223 4.659119 5.305128 4.573484 13 H 4.920271 4.924046 3.720153 5.561001 6.003797 14 H 4.880605 5.614728 2.441573 4.766839 5.939460 15 H 4.601268 3.717327 4.925940 6.003208 5.561239 16 H 4.042735 2.434980 5.613688 5.935739 4.763455 17 S 3.713838 4.576857 3.617163 3.855853 4.328158 18 O 4.122598 5.467375 3.586340 3.526429 4.560169 19 O 3.562742 3.803031 4.532163 4.425114 4.075207 11 12 13 14 15 11 C 0.000000 12 C 2.941716 0.000000 13 H 1.080058 2.698515 0.000000 14 H 1.079538 4.021199 1.799917 0.000000 15 H 2.699665 1.080122 2.079906 3.721790 0.000000 16 H 4.022067 1.080407 3.722020 5.101526 1.801148 17 S 4.058157 4.602699 4.678721 4.377688 5.023076 18 O 4.826395 5.778289 5.622169 4.903320 6.225229 19 O 4.486517 4.082788 4.896655 5.081433 4.640827 16 17 18 19 16 H 0.000000 17 S 5.221099 0.000000 18 O 6.438772 1.408494 0.000000 19 O 4.442522 1.407311 2.621900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3088571 0.7258925 0.7107545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1538009816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000476 -0.000003 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) = -0.127072932422E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113374 0.000001507 0.000103658 2 6 0.000112841 0.000006335 0.000109647 3 6 0.000140349 0.000000555 0.000157910 4 6 0.000213461 -0.000010398 0.000235276 5 6 0.000214888 -0.000020865 0.000231695 6 6 0.000164996 -0.000005844 0.000158083 7 1 0.000006130 0.000001456 0.000005142 8 1 0.000021819 -0.000001802 0.000024249 9 1 0.000022372 -0.000002607 0.000022987 10 1 0.000014064 -0.000000690 0.000012869 11 6 0.000101740 0.000001997 0.000121180 12 6 0.000088898 0.000016178 0.000083339 13 1 0.000001499 0.000000545 0.000006429 14 1 0.000010808 -0.000000438 0.000012630 15 1 0.000007617 0.000001619 0.000007854 16 1 0.000005799 0.000002209 0.000004609 17 16 -0.000790822 0.000026799 -0.000820546 18 8 0.000054870 0.000049051 -0.000042541 19 8 -0.000504703 -0.000065607 -0.000434470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820546 RMS 0.000193953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014612472 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 11.21608 # 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 1.183175 -1.659907 0.544566 2 6 0 1.822219 -0.419231 0.070843 3 6 0 1.281321 0.865381 0.590492 4 6 0 0.156888 0.784912 1.539164 5 6 0 -0.370317 -0.392002 1.929006 6 6 0 0.155521 -1.650983 1.415053 7 1 0 1.582681 -2.592944 0.144836 8 1 0 -0.224777 1.732234 1.921577 9 1 0 -1.201505 -0.446239 2.632314 10 1 0 -0.315794 -2.569346 1.761606 11 6 0 1.772051 2.061948 0.226234 12 6 0 2.846149 -0.478279 -0.796901 13 1 0 2.594596 2.187480 -0.462364 14 1 0 1.389459 2.999916 0.599389 15 1 0 3.356942 0.391606 -1.182961 16 1 0 3.241547 -1.405823 -1.184947 17 16 0 -1.680712 0.372120 -1.133508 18 8 0 -2.809279 0.634786 -0.333023 19 8 0 -1.125282 -0.730988 -1.807872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473793 0.000000 3 C 2.527611 1.487560 0.000000 4 C 2.831895 2.525719 1.473365 0.000000 5 C 2.436718 2.874148 2.469927 1.347237 0.000000 6 C 1.346811 2.470222 2.877397 2.439055 1.457973 7 H 1.090847 2.188122 3.499919 3.922620 3.441164 8 H 3.922384 3.499172 2.188961 1.090562 2.129228 9 H 3.393874 3.962925 3.471860 2.134465 1.090164 10 H 2.134285 3.471710 3.964799 3.394695 2.184450 11 C 3.781575 2.486546 1.343604 2.441999 3.675737 12 C 2.441570 1.343465 2.485753 3.779547 4.217069 13 H 4.220000 2.770526 2.140360 3.451917 4.600335 14 H 4.664709 3.486719 2.137291 2.703452 4.045961 15 H 3.452292 2.141228 2.770885 4.219598 4.918419 16 H 2.700495 2.136555 3.486121 4.662105 4.875459 17 S 3.891904 3.787773 3.462531 3.269609 3.417603 18 O 4.687800 4.767057 4.199888 3.510807 3.481322 19 O 3.424300 3.509206 3.753969 3.891601 3.827420 6 7 8 9 10 6 C 0.000000 7 H 2.130148 0.000000 8 H 3.441997 5.013070 0.000000 9 H 2.185098 4.306691 2.490961 0.000000 10 H 1.088865 2.493734 4.305515 2.459716 0.000000 11 C 4.220464 4.659453 2.640117 4.574086 5.307104 12 C 3.675249 2.637239 4.659085 5.305096 4.573445 13 H 4.920120 4.923932 3.720118 5.560925 6.003649 14 H 4.880448 5.614627 2.441507 4.766745 5.939303 15 H 4.601190 3.717335 4.925865 6.003145 5.561178 16 H 4.042730 2.435039 5.613670 5.935739 4.763469 17 S 3.736290 4.590806 3.647355 3.883397 4.347058 18 O 4.131652 5.471371 3.601008 3.542143 4.568523 19 O 3.588049 3.822697 4.559294 4.449961 4.095852 11 12 13 14 15 11 C 0.000000 12 C 2.941639 0.000000 13 H 1.080048 2.698418 0.000000 14 H 1.079540 4.021120 1.799924 0.000000 15 H 2.699584 1.080116 2.079807 3.721699 0.000000 16 H 4.021976 1.080397 3.721894 5.101434 1.801130 17 S 4.077498 4.618328 4.692996 4.397066 5.037934 18 O 4.830957 5.782557 5.624006 4.908424 6.229271 19 O 4.509171 4.105873 4.915825 5.102791 4.662731 16 17 18 19 16 H 0.000000 17 S 5.233771 0.000000 18 O 6.442232 1.408345 0.000000 19 O 4.462357 1.407167 2.622283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037501 0.7206842 0.7055425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7482276753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000471 0.000009 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128018387362E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=7.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092729 0.000005144 0.000085542 2 6 0.000101795 0.000009006 0.000100954 3 6 0.000133278 0.000003542 0.000152184 4 6 0.000208829 -0.000006934 0.000230365 5 6 0.000205561 -0.000017338 0.000222438 6 6 0.000146193 -0.000000561 0.000140234 7 1 0.000003460 0.000002462 0.000003265 8 1 0.000022362 -0.000002123 0.000024098 9 1 0.000022145 -0.000002407 0.000022133 10 1 0.000011875 -0.000000097 0.000010905 11 6 0.000096651 0.000004556 0.000116018 12 6 0.000083409 0.000017496 0.000079907 13 1 0.000000448 0.000000649 0.000006274 14 1 0.000010748 -0.000000368 0.000012259 15 1 0.000007762 0.000001553 0.000008233 16 1 0.000005001 0.000002488 0.000004176 17 16 -0.000742634 0.000012762 -0.000766292 18 8 0.000066864 0.000042110 -0.000048141 19 8 -0.000476477 -0.000071940 -0.000404551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766292 RMS 0.000182090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015869469 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 11.51922 # 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 1.187134 -1.659585 0.547974 2 6 0 1.826609 -0.418793 0.075228 3 6 0 1.287257 0.865514 0.597233 4 6 0 0.166182 0.784563 1.549799 5 6 0 -0.361199 -0.392435 1.938977 6 6 0 0.161719 -1.651046 1.421077 7 1 0 1.584620 -2.592333 0.145598 8 1 0 -0.213472 1.731624 1.934770 9 1 0 -1.190380 -0.447089 2.644558 10 1 0 -0.309841 -2.569506 1.767063 11 6 0 1.776344 2.062279 0.231412 12 6 0 2.849863 -0.477458 -0.793346 13 1 0 2.596235 2.188202 -0.460257 14 1 0 1.394891 3.000041 0.606252 15 1 0 3.361200 0.392541 -1.178408 16 1 0 3.244266 -1.404767 -1.182939 17 16 0 -1.691714 0.371833 -1.147119 18 8 0 -2.809558 0.636908 -0.332749 19 8 0 -1.140994 -0.733552 -1.821348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473764 0.000000 3 C 2.527563 1.487560 0.000000 4 C 2.831935 2.525756 1.473345 0.000000 5 C 2.436780 2.874154 2.469842 1.347188 0.000000 6 C 1.346796 2.470145 2.877261 2.439012 1.458000 7 H 1.090835 2.188102 3.499873 3.922649 3.441216 8 H 3.922397 3.499159 2.188912 1.090533 2.129194 9 H 3.393875 3.962887 3.471765 2.134414 1.090125 10 H 2.134261 3.471641 3.964667 3.394639 2.184451 11 C 3.781488 2.486491 1.343606 2.441992 3.675662 12 C 2.441563 1.343470 2.485764 3.779573 4.217077 13 H 4.219900 2.770467 2.140376 3.451910 4.600264 14 H 4.664620 3.486659 2.137258 2.703396 4.045851 15 H 3.452272 2.141224 2.770893 4.219590 4.918388 16 H 2.700515 2.136559 3.486126 4.662148 4.875506 17 S 3.909957 3.807599 3.487227 3.300832 3.446501 18 O 4.692878 4.772315 4.207258 3.524318 3.494961 19 O 3.448392 3.535922 3.781924 3.921482 3.855449 6 7 8 9 10 6 C 0.000000 7 H 2.130144 0.000000 8 H 3.441962 5.013070 0.000000 9 H 2.185084 4.306681 2.490971 0.000000 10 H 1.088872 2.493722 4.305476 2.459675 0.000000 11 C 4.220320 4.659349 2.640100 4.574019 5.306959 12 C 3.675200 2.637262 4.659043 5.305061 4.573411 13 H 4.919970 4.923813 3.720089 5.560853 6.003500 14 H 4.880294 5.614522 2.441449 4.766657 5.939145 15 H 4.601115 3.717352 4.925779 6.003077 5.561121 16 H 4.042728 2.435108 5.613645 5.935736 4.763486 17 S 3.758043 4.603451 3.678623 3.911366 4.365032 18 O 4.139943 5.474086 3.616588 3.558250 4.575902 19 O 3.612781 3.840953 4.587571 4.475357 4.115609 11 12 13 14 15 11 C 0.000000 12 C 2.941571 0.000000 13 H 1.080039 2.698336 0.000000 14 H 1.079542 4.021048 1.799931 0.000000 15 H 2.699516 1.080110 2.079738 3.721618 0.000000 16 H 4.021889 1.080388 3.721779 5.101346 1.801115 17 S 4.096996 4.633829 4.707173 4.416889 5.053053 18 O 4.835334 5.786451 5.625422 4.913605 6.233227 19 O 4.532257 4.129081 4.935189 5.124809 4.685212 16 17 18 19 16 H 0.000000 17 S 5.246093 0.000000 18 O 6.445157 1.408204 0.000000 19 O 4.482031 1.407037 2.622631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2987363 0.7155804 0.7003924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3490310098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000466 0.000022 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) = -0.128906819559E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.70D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074481 0.000008454 0.000069618 2 6 0.000091674 0.000011276 0.000092915 3 6 0.000126178 0.000006130 0.000146144 4 6 0.000203071 -0.000003945 0.000223872 5 6 0.000195923 -0.000014376 0.000212188 6 6 0.000128896 0.000004397 0.000123849 7 1 0.000001083 0.000003590 0.000001785 8 1 0.000022726 -0.000002594 0.000023613 9 1 0.000021838 -0.000002275 0.000021077 10 1 0.000009917 0.000000549 0.000009141 11 6 0.000091806 0.000006844 0.000110989 12 6 0.000078376 0.000018624 0.000076591 13 1 -0.000000494 0.000000741 0.000006230 14 1 0.000010658 -0.000000343 0.000011833 15 1 0.000007789 0.000001380 0.000008556 16 1 0.000004304 0.000002778 0.000003818 17 16 -0.000693760 -0.000001141 -0.000711086 18 8 0.000076845 0.000036301 -0.000053283 19 8 -0.000451310 -0.000076389 -0.000377850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711086 RMS 0.000170501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017156476 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 11.82237 # 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 1.190548 -1.659091 0.550861 2 6 0 1.830839 -0.418221 0.079509 3 6 0 1.293261 0.865777 0.604099 4 6 0 0.175769 0.784336 1.560797 5 6 0 -0.351988 -0.392728 1.949109 6 6 0 0.167515 -1.650936 1.426737 7 1 0 1.585619 -2.591522 0.145415 8 1 0 -0.201520 1.731115 1.948699 9 1 0 -1.178973 -0.447801 2.657171 10 1 0 -0.304546 -2.569463 1.771881 11 6 0 1.780684 2.062736 0.236694 12 6 0 2.853574 -0.476535 -0.789706 13 1 0 2.597733 2.189053 -0.458243 14 1 0 1.400533 3.000288 0.613387 15 1 0 3.365772 0.393547 -1.173420 16 1 0 3.246816 -1.403604 -1.181017 17 16 0 -1.702558 0.371290 -1.160622 18 8 0 -2.809519 0.638990 -0.332586 19 8 0 -1.156854 -0.736455 -1.834817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473738 0.000000 3 C 2.527517 1.487561 0.000000 4 C 2.831975 2.525790 1.473327 0.000000 5 C 2.436840 2.874158 2.469763 1.347143 0.000000 6 C 1.346782 2.470071 2.877130 2.438972 1.458026 7 H 1.090823 2.188084 3.499826 3.922678 3.441268 8 H 3.922410 3.499143 2.188864 1.090507 2.129167 9 H 3.393876 3.962850 3.471675 2.134367 1.090086 10 H 2.134238 3.471575 3.964540 3.394588 2.184453 11 C 3.781397 2.486438 1.343607 2.441989 3.675590 12 C 2.441560 1.343475 2.485775 3.779590 4.217080 13 H 4.219796 2.770412 2.140392 3.451907 4.600195 14 H 4.664528 3.486602 2.137225 2.703346 4.045744 15 H 3.452256 2.141219 2.770899 4.219571 4.918349 16 H 2.700539 2.136562 3.486131 4.662184 4.875546 17 S 3.927045 3.827028 3.511935 3.332392 3.475369 18 O 4.697041 4.777075 4.214453 3.538074 3.508565 19 O 3.471744 3.562615 3.810317 3.952073 3.883818 6 7 8 9 10 6 C 0.000000 7 H 2.130143 0.000000 8 H 3.441932 5.013072 0.000000 9 H 2.185070 4.306672 2.490988 0.000000 10 H 1.088880 2.493712 4.305444 2.459636 0.000000 11 C 4.220175 4.659238 2.640089 4.573956 5.306812 12 C 3.675153 2.637296 4.658990 5.305019 4.573379 13 H 4.919819 4.923685 3.720067 5.560783 6.003345 14 H 4.880139 5.614410 2.441400 4.766574 5.938984 15 H 4.601040 3.717379 4.925677 6.002999 5.561067 16 H 4.042728 2.435189 5.613609 5.935727 4.763508 17 S 3.779021 4.614770 3.710811 3.939619 4.382013 18 O 4.147495 5.475577 3.632996 3.574695 4.582340 19 O 3.637026 3.857946 4.616986 4.501306 4.134563 11 12 13 14 15 11 C 0.000000 12 C 2.941512 0.000000 13 H 1.080029 2.698274 0.000000 14 H 1.079545 4.020983 1.799939 0.000000 15 H 2.699466 1.080105 2.079713 3.721551 0.000000 16 H 4.021811 1.080379 3.721679 5.101266 1.801100 17 S 4.116608 4.649164 4.721239 4.437107 5.068395 18 O 4.839535 5.789990 5.626443 4.918855 6.237104 19 O 4.555849 4.152511 4.954843 5.147541 4.708343 16 17 18 19 16 H 0.000000 17 S 5.258038 0.000000 18 O 6.447575 1.408073 0.000000 19 O 4.501649 1.406922 2.622947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938302 0.7105787 0.6953069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9561737278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000461 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129740233201E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-09 Max=9.48D-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 0.000058489 0.000011459 0.000055672 2 6 0.000082422 0.000013161 0.000085436 3 6 0.000119041 0.000008337 0.000139758 4 6 0.000196167 -0.000001399 0.000215839 5 6 0.000185876 -0.000011917 0.000200897 6 6 0.000112957 0.000009017 0.000108750 7 1 -0.000000999 0.000004801 0.000000661 8 1 0.000022895 -0.000003185 0.000022819 9 1 0.000021428 -0.000002200 0.000019831 10 1 0.000008168 0.000001234 0.000007557 11 6 0.000087204 0.000008870 0.000106069 12 6 0.000073740 0.000019563 0.000073337 13 1 -0.000001313 0.000000824 0.000006270 14 1 0.000010530 -0.000000355 0.000011352 15 1 0.000007703 0.000001108 0.000008819 16 1 0.000003701 0.000003072 0.000003525 17 16 -0.000643996 -0.000014776 -0.000655083 18 8 0.000084759 0.000031444 -0.000057928 19 8 -0.000428773 -0.000079058 -0.000353580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655083 RMS 0.000159101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018493006 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 12.12552 # 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 1.193440 -1.658421 0.553251 2 6 0 1.834922 -0.417515 0.083693 3 6 0 1.299329 0.866170 0.611078 4 6 0 0.185615 0.784228 1.572104 5 6 0 -0.342713 -0.392883 1.959353 6 6 0 0.172913 -1.650648 1.432030 7 1 0 1.585734 -2.590503 0.144349 8 1 0 -0.188976 1.730701 1.963285 9 1 0 -1.167332 -0.448381 2.670079 10 1 0 -0.299896 -2.569215 1.776070 11 6 0 1.785083 2.063322 0.242091 12 6 0 2.857296 -0.475509 -0.785974 13 1 0 2.599124 2.190038 -0.456280 14 1 0 1.406385 3.000657 0.620790 15 1 0 3.370658 0.394622 -1.168005 16 1 0 3.249223 -1.402331 -1.179161 17 16 0 -1.713202 0.370472 -1.173952 18 8 0 -2.809173 0.641052 -0.332549 19 8 0 -1.172939 -0.739689 -1.848342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473713 0.000000 3 C 2.527472 1.487562 0.000000 4 C 2.832015 2.525820 1.473311 0.000000 5 C 2.436899 2.874161 2.469689 1.347102 0.000000 6 C 1.346769 2.470001 2.877003 2.438935 1.458052 7 H 1.090812 2.188070 3.499778 3.922706 3.441319 8 H 3.922425 3.499123 2.188819 1.090482 2.129145 9 H 3.393877 3.962811 3.471591 2.134324 1.090049 10 H 2.134217 3.471513 3.964416 3.394540 2.184456 11 C 3.781300 2.486387 1.343607 2.441990 3.675520 12 C 2.441561 1.343478 2.485783 3.779596 4.217073 13 H 4.219684 2.770362 2.140408 3.451908 4.600127 14 H 4.664431 3.486548 2.137193 2.703301 4.045641 15 H 3.452243 2.141214 2.770902 4.219536 4.918298 16 H 2.700569 2.136565 3.486135 4.662209 4.875577 17 S 3.943121 3.846007 3.536578 3.364152 3.504076 18 O 4.700333 4.781364 4.221480 3.552035 3.522110 19 O 3.494491 3.589398 3.839223 3.983396 3.912555 6 7 8 9 10 6 C 0.000000 7 H 2.130143 0.000000 8 H 3.441906 5.013075 0.000000 9 H 2.185056 4.306665 2.491011 0.000000 10 H 1.088888 2.493705 4.305419 2.459600 0.000000 11 C 4.220026 4.659117 2.640087 4.573897 5.306659 12 C 3.675106 2.637342 4.658923 5.304966 4.573351 13 H 4.919663 4.923544 3.720052 5.560716 6.003182 14 H 4.879980 5.614288 2.441364 4.766494 5.938817 15 H 4.600965 3.717418 4.925553 6.002907 5.561013 16 H 4.042729 2.435288 5.613561 5.935707 4.763533 17 S 3.799144 4.624745 3.743760 3.968005 4.397934 18 O 4.154331 5.475910 3.650153 3.591417 4.587871 19 O 3.660875 3.873836 4.647527 4.527805 4.152798 11 12 13 14 15 11 C 0.000000 12 C 2.941465 0.000000 13 H 1.080019 2.698238 0.000000 14 H 1.079548 4.020928 1.799948 0.000000 15 H 2.699439 1.080100 2.079744 3.721502 0.000000 16 H 4.021741 1.080371 3.721599 5.101194 1.801086 17 S 4.136292 4.664296 4.735190 4.457666 5.083921 18 O 4.843578 5.793201 5.627108 4.924177 6.240916 19 O 4.580030 4.176267 4.974897 5.171046 4.732208 16 17 18 19 16 H 0.000000 17 S 5.269584 0.000000 18 O 6.449521 1.407951 0.000000 19 O 4.521328 1.406821 2.623231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890471 0.7056757 0.6902881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5695661658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130520081228E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.64D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044612 0.000014174 0.000043507 2 6 0.000073984 0.000014686 0.000078440 3 6 0.000111893 0.000010171 0.000133031 4 6 0.000188178 0.000000730 0.000206404 5 6 0.000175391 -0.000009894 0.000188616 6 6 0.000098245 0.000013288 0.000094789 7 1 -0.000002790 0.000006057 -0.000000151 8 1 0.000022867 -0.000003866 0.000021752 9 1 0.000020901 -0.000002170 0.000018421 10 1 0.000006613 0.000001946 0.000006132 11 6 0.000082833 0.000010653 0.000101227 12 6 0.000069452 0.000020315 0.000070110 13 1 -0.000001994 0.000000901 0.000006371 14 1 0.000010370 -0.000000398 0.000010829 15 1 0.000007511 0.000000750 0.000009022 16 1 0.000003186 0.000003363 0.000003286 17 16 -0.000593298 -0.000028068 -0.000598775 18 8 0.000090557 0.000027368 -0.000061988 19 8 -0.000408509 -0.000080006 -0.000331024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598775 RMS 0.000147863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019886038 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 12.42867 # 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 1.195838 -1.657568 0.555167 2 6 0 1.838872 -0.416670 0.087785 3 6 0 1.305460 0.866694 0.618157 4 6 0 0.195689 0.784237 1.583668 5 6 0 -0.333404 -0.392900 1.969660 6 6 0 0.177917 -1.650181 1.436949 7 1 0 1.585019 -2.589265 0.142459 8 1 0 -0.175895 1.730377 1.978444 9 1 0 -1.155509 -0.448834 2.683203 10 1 0 -0.295879 -2.568756 1.779634 11 6 0 1.789555 2.064037 0.247613 12 6 0 2.861043 -0.474376 -0.782144 13 1 0 2.600449 2.191160 -0.454321 14 1 0 1.412448 3.001150 0.628461 15 1 0 3.375861 0.395766 -1.162170 16 1 0 3.251514 -1.400945 -1.177349 17 16 0 -1.723600 0.369363 -1.187041 18 8 0 -2.808535 0.643112 -0.332652 19 8 0 -1.189331 -0.743250 -1.861984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473691 0.000000 3 C 2.527426 1.487564 0.000000 4 C 2.832053 2.525846 1.473297 0.000000 5 C 2.436956 2.874161 2.469618 1.347064 0.000000 6 C 1.346758 2.469933 2.876880 2.438901 1.458076 7 H 1.090802 2.188059 3.499728 3.922734 3.441370 8 H 3.922440 3.499098 2.188776 1.090460 2.129130 9 H 3.393878 3.962770 3.471512 2.134286 1.090013 10 H 2.134199 3.471454 3.964295 3.394496 2.184460 11 C 3.781194 2.486340 1.343607 2.441995 3.675451 12 C 2.441567 1.343480 2.485790 3.779588 4.217055 13 H 4.219562 2.770317 2.140424 3.451913 4.600059 14 H 4.664326 3.486497 2.137160 2.703262 4.045540 15 H 3.452235 2.141208 2.770902 4.219482 4.918231 16 H 2.700605 2.136567 3.486138 4.662221 4.875598 17 S 3.958138 3.864484 3.561079 3.395971 3.532485 18 O 4.702803 4.785216 4.228354 3.566168 3.535567 19 O 3.516764 3.616389 3.868722 4.015472 3.941681 6 7 8 9 10 6 C 0.000000 7 H 2.130145 0.000000 8 H 3.441886 5.013080 0.000000 9 H 2.185042 4.306660 2.491042 0.000000 10 H 1.088896 2.493700 4.305400 2.459567 0.000000 11 C 4.219872 4.658982 2.640094 4.573841 5.306495 12 C 3.675059 2.637401 4.658838 5.304901 4.573324 13 H 4.919499 4.923384 3.720047 5.560651 6.003005 14 H 4.879816 5.614153 2.441342 4.766419 5.938639 15 H 4.600888 3.717470 4.925404 6.002796 5.560960 16 H 4.042731 2.435406 5.613496 5.935674 4.763563 17 S 3.818331 4.633358 3.777307 3.996369 4.412720 18 O 4.160478 5.475154 3.667983 3.608354 4.592525 19 O 3.684407 3.888777 4.679185 4.554839 4.170386 11 12 13 14 15 11 C 0.000000 12 C 2.941433 0.000000 13 H 1.080009 2.698233 0.000000 14 H 1.079553 4.020885 1.799957 0.000000 15 H 2.699441 1.080095 2.079845 3.721474 0.000000 16 H 4.021684 1.080363 3.721542 5.101132 1.801073 17 S 4.156009 4.679187 4.749023 4.478520 5.099590 18 O 4.847491 5.796114 5.627465 4.929581 6.244680 19 O 4.604892 4.200462 4.995469 5.195392 4.756898 16 17 18 19 16 H 0.000000 17 S 5.280705 0.000000 18 O 6.451037 1.407837 0.000000 19 O 4.541189 1.406733 2.623486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2844036 0.7008670 0.6853377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1891130027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131247569935E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032705 0.000016617 0.000032926 2 6 0.000066310 0.000015872 0.000071881 3 6 0.000104778 0.000011643 0.000126015 4 6 0.000179224 0.000002464 0.000195784 5 6 0.000164509 -0.000008237 0.000175470 6 6 0.000084663 0.000017199 0.000081869 7 1 -0.000004298 0.000007323 -0.000000694 8 1 0.000022649 -0.000004613 0.000020456 9 1 0.000020247 -0.000002174 0.000016877 10 1 0.000005234 0.000002677 0.000004850 11 6 0.000078692 0.000012203 0.000096464 12 6 0.000065461 0.000020888 0.000066881 13 1 -0.000002532 0.000000973 0.000006506 14 1 0.000010174 -0.000000466 0.000010268 15 1 0.000007220 0.000000316 0.000009168 16 1 0.000002751 0.000003647 0.000003092 17 16 -0.000541836 -0.000041018 -0.000542884 18 8 0.000094264 0.000023918 -0.000065379 19 8 -0.000390213 -0.000079233 -0.000309549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542884 RMS 0.000136814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021350199 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 12.73181 # 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 1.197767 -1.656525 0.556628 2 6 0 1.842704 -0.415683 0.091790 3 6 0 1.311655 0.867352 0.625327 4 6 0 0.205959 0.784362 1.595438 5 6 0 -0.324093 -0.392782 1.979976 6 6 0 0.182527 -1.649530 1.441483 7 1 0 1.583529 -2.587799 0.139799 8 1 0 -0.162329 1.730138 1.994098 9 1 0 -1.143560 -0.449163 2.696460 10 1 0 -0.292490 -2.568079 1.782571 11 6 0 1.794117 2.064885 0.253276 12 6 0 2.864831 -0.473136 -0.778210 13 1 0 2.601749 2.192425 -0.452318 14 1 0 1.418729 3.001767 0.636400 15 1 0 3.381385 0.396980 -1.155922 16 1 0 3.253717 -1.399444 -1.175563 17 16 0 -1.733706 0.367947 -1.199827 18 8 0 -2.807624 0.645185 -0.332911 19 8 0 -1.206117 -0.747134 -1.875794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473671 0.000000 3 C 2.527379 1.487566 0.000000 4 C 2.832091 2.525866 1.473285 0.000000 5 C 2.437012 2.874157 2.469551 1.347030 0.000000 6 C 1.346748 2.469866 2.876758 2.438868 1.458100 7 H 1.090793 2.188050 3.499674 3.922761 3.441420 8 H 3.922457 3.499069 2.188736 1.090440 2.129121 9 H 3.393879 3.962726 3.471438 2.134252 1.089978 10 H 2.134182 3.471397 3.964175 3.394455 2.184465 11 C 3.781078 2.486294 1.343606 2.442005 3.675382 12 C 2.441578 1.343482 2.485795 3.779564 4.217023 13 H 4.219426 2.770276 2.140439 3.451921 4.599989 14 H 4.664212 3.486448 2.137128 2.703230 4.045440 15 H 3.452231 2.141202 2.770899 4.219405 4.918145 16 H 2.700649 2.136569 3.486140 4.662219 4.875604 17 S 3.972046 3.882404 3.585361 3.427711 3.560458 18 O 4.704498 4.788670 4.235096 3.580444 3.548908 19 O 3.538689 3.643701 3.898891 4.048319 3.971208 6 7 8 9 10 6 C 0.000000 7 H 2.130150 0.000000 8 H 3.441869 5.013085 0.000000 9 H 2.185029 4.306656 2.491080 0.000000 10 H 1.088905 2.493699 4.305387 2.459536 0.000000 11 C 4.219709 4.658830 2.640113 4.573787 5.306320 12 C 3.675010 2.637475 4.658734 5.304818 4.573298 13 H 4.919323 4.923202 3.720052 5.560587 6.002811 14 H 4.879643 5.614002 2.441337 4.766349 5.938448 15 H 4.600806 3.717537 4.925226 6.002660 5.560906 16 H 4.042732 2.435548 5.613413 5.935624 4.763596 17 S 3.836493 4.640590 3.811292 4.024548 4.426291 18 O 4.165956 5.473378 3.686418 3.625437 4.596328 19 O 3.707691 3.902920 4.711946 4.582379 4.187385 11 12 13 14 15 11 C 0.000000 12 C 2.941418 0.000000 13 H 1.079999 2.698264 0.000000 14 H 1.079559 4.020856 1.799966 0.000000 15 H 2.699476 1.080091 2.080028 3.721472 0.000000 16 H 4.021640 1.080356 3.721514 5.101083 1.801061 17 S 4.175720 4.693796 4.762736 4.499620 5.115361 18 O 4.851307 5.798764 5.627567 4.935088 6.248422 19 O 4.630529 4.225208 5.016685 5.220651 4.782508 16 17 18 19 16 H 0.000000 17 S 5.291374 0.000000 18 O 6.452163 1.407730 0.000000 19 O 4.561353 1.406659 2.623712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2799170 0.6961483 0.6804577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8147507088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000449 0.000071 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) = -0.131923913567E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022625 0.000018803 0.000023745 2 6 0.000059352 0.000016735 0.000065718 3 6 0.000097744 0.000012769 0.000118780 4 6 0.000169472 0.000003826 0.000184240 5 6 0.000153330 -0.000006887 0.000161654 6 6 0.000072118 0.000020746 0.000069922 7 1 -0.000005537 0.000008572 -0.000001011 8 1 0.000022257 -0.000005407 0.000018976 9 1 0.000019470 -0.000002206 0.000015241 10 1 0.000004024 0.000003419 0.000003696 11 6 0.000074790 0.000013543 0.000091785 12 6 0.000061731 0.000021288 0.000063644 13 1 -0.000002926 0.000001044 0.000006659 14 1 0.000009950 -0.000000559 0.000009680 15 1 0.000006840 -0.000000182 0.000009259 16 1 0.000002384 0.000003919 0.000002931 17 16 -0.000489952 -0.000053699 -0.000488325 18 8 0.000095945 0.000020977 -0.000067994 19 8 -0.000373617 -0.000076701 -0.000288602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489952 RMS 0.000126023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022905284 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.03496 # 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 1.199250 -1.655285 0.557649 2 6 0 1.846434 -0.414550 0.095715 3 6 0 1.317916 0.868145 0.632579 4 6 0 0.216393 0.784599 1.607364 5 6 0 -0.314817 -0.392527 1.990246 6 6 0 0.186740 -1.648688 1.445617 7 1 0 1.581317 -2.586093 0.136421 8 1 0 -0.148331 1.729979 2.010171 9 1 0 -1.131546 -0.449372 2.709760 10 1 0 -0.289726 -2.567177 1.784871 11 6 0 1.798789 2.065869 0.259095 12 6 0 2.868675 -0.471784 -0.774165 13 1 0 2.603071 2.193837 -0.450223 14 1 0 1.425237 3.002510 0.644614 15 1 0 3.387235 0.398262 -1.149268 16 1 0 3.255856 -1.397822 -1.173787 17 16 0 -1.743471 0.366208 -1.212245 18 8 0 -2.806461 0.647285 -0.333342 19 8 0 -1.223377 -0.751345 -1.889807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473653 0.000000 3 C 2.527330 1.487569 0.000000 4 C 2.832127 2.525881 1.473275 0.000000 5 C 2.437066 2.874149 2.469488 1.347000 0.000000 6 C 1.346739 2.469800 2.876637 2.438838 1.458123 7 H 1.090784 2.188045 3.499616 3.922786 3.441470 8 H 3.922475 3.499033 2.188698 1.090422 2.129118 9 H 3.393880 3.962677 3.471368 2.134222 1.089945 10 H 2.134167 3.471344 3.964054 3.394417 2.184471 11 C 3.780948 2.486251 1.343604 2.442019 3.675313 12 C 2.441594 1.343482 2.485798 3.779521 4.216974 13 H 4.219272 2.770241 2.140454 3.451934 4.599917 14 H 4.664085 3.486402 2.137096 2.703206 4.045341 15 H 3.452231 2.141195 2.770893 4.219303 4.918036 16 H 2.700701 2.136570 3.486141 4.662199 4.875595 17 S 3.984792 3.899712 3.609349 3.459235 3.587851 18 O 4.705467 4.791765 4.241729 3.594835 3.562100 19 O 3.560375 3.671439 3.929802 4.081944 4.001130 6 7 8 9 10 6 C 0.000000 7 H 2.130156 0.000000 8 H 3.441858 5.013092 0.000000 9 H 2.185017 4.306655 2.491126 0.000000 10 H 1.088914 2.493701 4.305380 2.459508 0.000000 11 C 4.219535 4.658658 2.640145 4.573736 5.306129 12 C 3.674957 2.637567 4.658606 5.304716 4.573273 13 H 4.919132 4.922993 3.720069 5.560523 6.002597 14 H 4.879460 5.613832 2.441352 4.766284 5.938240 15 H 4.600717 3.717622 4.925013 6.002497 5.560849 16 H 4.042732 2.435717 5.613308 5.935554 4.763633 17 S 3.853537 4.646417 3.845556 4.052375 4.438561 18 O 4.170784 5.470649 3.705392 3.642590 4.599299 19 O 3.730778 3.916402 4.745790 4.610384 4.203833 11 12 13 14 15 11 C 0.000000 12 C 2.941423 0.000000 13 H 1.079990 2.698337 0.000000 14 H 1.079566 4.020842 1.799976 0.000000 15 H 2.699549 1.080087 2.080305 3.721500 0.000000 16 H 4.021611 1.080349 3.721517 5.101047 1.801050 17 S 4.195390 4.708081 4.776330 4.520921 5.131193 18 O 4.855069 5.801190 5.627479 4.940724 6.252169 19 O 4.657034 4.250611 5.038671 5.246892 4.809131 16 17 18 19 16 H 0.000000 17 S 5.301561 0.000000 18 O 6.452945 1.407630 0.000000 19 O 4.581937 1.406596 2.623910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756058 0.6915163 0.6756509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4464979848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000445 0.000084 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) = -0.132550521035E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014221 0.000020746 0.000015786 2 6 0.000053062 0.000017293 0.000059925 3 6 0.000090889 0.000013562 0.000111428 4 6 0.000159094 0.000004828 0.000172067 5 6 0.000141991 -0.000005782 0.000147392 6 6 0.000060563 0.000023932 0.000058928 7 1 -0.000006521 0.000009782 -0.000001145 8 1 0.000021715 -0.000006230 0.000017367 9 1 0.000018578 -0.000002252 0.000013555 10 1 0.000002966 0.000004168 0.000002656 11 6 0.000071118 0.000014671 0.000087200 12 6 0.000058225 0.000021529 0.000060397 13 1 -0.000003181 0.000001114 0.000006801 14 1 0.000009710 -0.000000671 0.000009083 15 1 0.000006385 -0.000000740 0.000009309 16 1 0.000002072 0.000004179 0.000002793 17 16 -0.000438189 -0.000066233 -0.000436095 18 8 0.000095771 0.000018418 -0.000069766 19 8 -0.000358469 -0.000072315 -0.000267680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438189 RMS 0.000115595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024603744 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 13.33810 # 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 1.200310 -1.653840 0.558241 2 6 0 1.850074 -0.413267 0.099561 3 6 0 1.324244 0.869076 0.639902 4 6 0 0.226960 0.784949 1.619394 5 6 0 -0.305612 -0.392135 2.000410 6 6 0 0.190550 -1.647650 1.449327 7 1 0 1.578432 -2.584134 0.132368 8 1 0 -0.133954 1.729894 2.026587 9 1 0 -1.119533 -0.449463 2.723013 10 1 0 -0.287591 -2.566041 1.786516 11 6 0 1.803594 2.066991 0.265087 12 6 0 2.872590 -0.470320 -0.770007 13 1 0 2.604466 2.195401 -0.447986 14 1 0 1.431986 3.003381 0.653110 15 1 0 3.393419 0.399613 -1.142211 16 1 0 3.257958 -1.396078 -1.172008 17 16 0 -1.752847 0.364131 -1.224237 18 8 0 -2.805070 0.649420 -0.333956 19 8 0 -1.241184 -0.755883 -1.904046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473636 0.000000 3 C 2.527277 1.487571 0.000000 4 C 2.832163 2.525889 1.473267 0.000000 5 C 2.437119 2.874136 2.469426 1.346972 0.000000 6 C 1.346732 2.469735 2.876515 2.438809 1.458146 7 H 1.090776 2.188043 3.499552 3.922811 3.441521 8 H 3.922493 3.498991 2.188663 1.090406 2.129121 9 H 3.393881 3.962623 3.471303 2.134196 1.089912 10 H 2.134155 3.471292 3.963933 3.394382 2.184478 11 C 3.780803 2.486210 1.343601 2.442039 3.675241 12 C 2.441615 1.343481 2.485800 3.779457 4.216906 13 H 4.219099 2.770209 2.140468 3.451951 4.599841 14 H 4.663944 3.486359 2.137064 2.703189 4.045243 15 H 3.452236 2.141187 2.770885 4.219171 4.917902 16 H 2.700762 2.136572 3.486142 4.662161 4.875568 17 S 3.996320 3.916354 3.632970 3.490410 3.614523 18 O 4.705751 4.794540 4.248280 3.609315 3.575108 19 O 3.581910 3.699689 3.961512 4.116338 4.031425 6 7 8 9 10 6 C 0.000000 7 H 2.130164 0.000000 8 H 3.441851 5.013100 0.000000 9 H 2.185005 4.306655 2.491179 0.000000 10 H 1.088925 2.493707 4.305380 2.459483 0.000000 11 C 4.219348 4.658463 2.640191 4.573687 5.305920 12 C 3.674900 2.637677 4.658453 5.304590 4.573248 13 H 4.918925 4.922754 3.720101 5.560459 6.002359 14 H 4.879264 5.613639 2.441388 4.766223 5.938014 15 H 4.600622 3.717724 4.924763 6.002301 5.560789 16 H 4.042731 2.435915 5.613178 5.935460 4.763674 17 S 3.869368 4.650814 3.879946 4.079682 4.449440 18 O 4.174970 5.467031 3.724843 3.659732 4.601444 19 O 3.753694 3.929341 4.780682 4.638789 4.219746 11 12 13 14 15 11 C 0.000000 12 C 2.941449 0.000000 13 H 1.079980 2.698454 0.000000 14 H 1.079574 4.020846 1.799987 0.000000 15 H 2.699663 1.080084 2.080685 3.721559 0.000000 16 H 4.021599 1.080343 3.721556 5.101026 1.801039 17 S 4.214984 4.722003 4.789811 4.542382 5.147042 18 O 4.858822 5.803429 5.627268 4.946522 6.255953 19 O 4.684488 4.276766 5.061542 5.274177 4.836849 16 17 18 19 16 H 0.000000 17 S 5.311237 0.000000 18 O 6.453426 1.407538 0.000000 19 O 4.603043 1.406546 2.624081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714896 0.6869683 0.6709205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0844884503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133129106093E-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=8.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007340 0.000022464 0.000008896 2 6 0.000047403 0.000017563 0.000054488 3 6 0.000084243 0.000014040 0.000104046 4 6 0.000148315 0.000005476 0.000159560 5 6 0.000130657 -0.000004857 0.000132938 6 6 0.000049945 0.000026757 0.000048846 7 1 -0.000007269 0.000010931 -0.000001132 8 1 0.000021039 -0.000007074 0.000015672 9 1 0.000017584 -0.000002310 0.000011863 10 1 0.000002060 0.000004925 0.000001725 11 6 0.000067712 0.000015608 0.000082754 12 6 0.000054919 0.000021621 0.000057151 13 1 -0.000003298 0.000001184 0.000006928 14 1 0.000009448 -0.000000804 0.000008474 15 1 0.000005849 -0.000001349 0.000009313 16 1 0.000001818 0.000004425 0.000002677 17 16 -0.000387170 -0.000078755 -0.000387135 18 8 0.000093947 0.000016180 -0.000070651 19 8 -0.000344541 -0.000066027 -0.000246412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387170 RMS 0.000105645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026527091 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 13.64124 # 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 1.200966 -1.652180 0.558413 2 6 0 1.853640 -0.411828 0.103328 3 6 0 1.330643 0.870146 0.647287 4 6 0 0.237627 0.785410 1.631478 5 6 0 -0.296521 -0.391605 2.010407 6 6 0 0.193949 -1.646409 1.452589 7 1 0 1.574925 -2.581911 0.127679 8 1 0 -0.119250 1.729878 2.043273 9 1 0 -1.107590 -0.449439 2.736122 10 1 0 -0.286093 -2.564661 1.787481 11 6 0 1.808557 2.068254 0.271270 12 6 0 2.876592 -0.468739 -0.765733 13 1 0 2.605988 2.197120 -0.445553 14 1 0 1.438992 3.004380 0.661897 15 1 0 3.399941 0.401032 -1.134758 16 1 0 3.260044 -1.394205 -1.170214 17 16 0 -1.761791 0.361703 -1.235749 18 8 0 -2.803477 0.651600 -0.334764 19 8 0 -1.259599 -0.760751 -1.918513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473621 0.000000 3 C 2.527221 1.487574 0.000000 4 C 2.832197 2.525890 1.473260 0.000000 5 C 2.437171 2.874117 2.469367 1.346947 0.000000 6 C 1.346725 2.469670 2.876393 2.438781 1.458168 7 H 1.090769 2.188044 3.499481 3.922834 3.441571 8 H 3.922512 3.498941 2.188631 1.090393 2.129131 9 H 3.393883 3.962563 3.471242 2.134174 1.089881 10 H 2.134145 3.471242 3.963809 3.394348 2.184486 11 C 3.780641 2.486170 1.343597 2.442064 3.675167 12 C 2.441642 1.343479 2.485799 3.779371 4.216817 13 H 4.218904 2.770182 2.140482 3.451973 4.599760 14 H 4.663788 3.486317 2.137032 2.703182 4.045145 15 H 3.452245 2.141178 2.770874 4.219009 4.917739 16 H 2.700834 2.136574 3.486142 4.662103 4.875521 17 S 4.006578 3.932280 3.656158 3.521107 3.640332 18 O 4.705394 4.797035 4.254778 3.623855 3.587887 19 O 3.603358 3.728518 3.994059 4.151474 4.062044 6 7 8 9 10 6 C 0.000000 7 H 2.130174 0.000000 8 H 3.441848 5.013109 0.000000 9 H 2.184994 4.306658 2.491240 0.000000 10 H 1.088936 2.493717 4.305385 2.459460 0.000000 11 C 4.219146 4.658244 2.640252 4.573640 5.305691 12 C 3.674837 2.637806 4.658273 5.304439 4.573223 13 H 4.918698 4.922482 3.720147 5.560395 6.002094 14 H 4.879053 5.613423 2.441449 4.766168 5.937767 15 H 4.600517 3.717847 4.924471 6.002070 5.560725 16 H 4.042727 2.436145 5.613023 5.935341 4.763718 17 S 3.883889 4.653759 3.914311 4.106298 4.458835 18 O 4.178521 5.462586 3.744705 3.676773 4.602769 19 O 3.776442 3.941833 4.816573 4.667509 4.235114 11 12 13 14 15 11 C 0.000000 12 C 2.941497 0.000000 13 H 1.079971 2.698620 0.000000 14 H 1.079583 4.020868 1.799998 0.000000 15 H 2.699823 1.080081 2.081177 3.721654 0.000000 16 H 4.021606 1.080337 3.721632 5.101021 1.801029 17 S 4.234479 4.735519 4.803192 4.563970 5.162869 18 O 4.862617 5.805521 5.627007 4.952519 6.259805 19 O 4.712961 4.303748 5.085408 5.302558 4.865730 16 17 18 19 16 H 0.000000 17 S 5.320370 0.000000 18 O 6.453649 1.407453 0.000000 19 O 4.624758 1.406508 2.624225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675894 0.6825031 0.6662707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7289771771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000439 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133661723528E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001846 0.000023967 0.000002930 2 6 0.000042327 0.000017567 0.000049394 3 6 0.000077905 0.000014215 0.000096738 4 6 0.000137297 0.000005787 0.000146997 5 6 0.000119491 -0.000004064 0.000118539 6 6 0.000040251 0.000029222 0.000039697 7 1 -0.000007806 0.000012004 -0.000001019 8 1 0.000020257 -0.000007920 0.000013937 9 1 0.000016506 -0.000002370 0.000010206 10 1 0.000001293 0.000005688 0.000000888 11 6 0.000064559 0.000016352 0.000078469 12 6 0.000051790 0.000021579 0.000053921 13 1 -0.000003286 0.000001258 0.000007007 14 1 0.000009185 -0.000000954 0.000007882 15 1 0.000005254 -0.000002007 0.000009292 16 1 0.000001601 0.000004657 0.000002572 17 16 -0.000337650 -0.000091377 -0.000342308 18 8 0.000090751 0.000014181 -0.000070640 19 8 -0.000331574 -0.000057786 -0.000224501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342308 RMS 0.000096298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028832351 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 13.94438 # 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 1.201237 -1.650299 0.558165 2 6 0 1.857145 -0.410230 0.107017 3 6 0 1.337116 0.871358 0.654725 4 6 0 0.248360 0.785982 1.643564 5 6 0 -0.287586 -0.390935 2.020173 6 6 0 0.196926 -1.644957 1.455373 7 1 0 1.570839 -2.579412 0.122387 8 1 0 -0.104275 1.729927 2.060154 9 1 0 -1.095791 -0.449298 2.748990 10 1 0 -0.285241 -2.563029 1.787738 11 6 0 1.813707 2.069658 0.277664 12 6 0 2.880692 -0.467040 -0.761344 13 1 0 2.607693 2.198999 -0.442874 14 1 0 1.446277 3.005507 0.670989 15 1 0 3.406806 0.402518 -1.126916 16 1 0 3.262135 -1.392202 -1.168400 17 16 0 -1.770264 0.358910 -1.246735 18 8 0 -2.801705 0.653832 -0.335772 19 8 0 -1.278666 -0.765949 -1.933187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473608 0.000000 3 C 2.527160 1.487576 0.000000 4 C 2.832230 2.525884 1.473256 0.000000 5 C 2.437222 2.874092 2.469310 1.346924 0.000000 6 C 1.346719 2.469604 2.876268 2.438755 1.458191 7 H 1.090761 2.188049 3.499403 3.922857 3.441622 8 H 3.922532 3.498883 2.188603 1.090381 2.129145 9 H 3.393884 3.962496 3.471184 2.134156 1.089851 10 H 2.134137 3.471193 3.963682 3.394317 2.184495 11 C 3.780460 2.486132 1.343591 2.442094 3.675090 12 C 2.441675 1.343476 2.485797 3.779262 4.216706 13 H 4.218684 2.770159 2.140495 3.451999 4.599674 14 H 4.663615 3.486279 2.137001 2.703184 4.045046 15 H 3.452259 2.141168 2.770861 4.218814 4.917547 16 H 2.700915 2.136575 3.486142 4.662024 4.875454 17 S 4.015520 3.947444 3.678854 3.551206 3.665145 18 O 4.704432 4.799289 4.261249 3.638424 3.600390 19 O 3.624752 3.757962 4.027453 4.187295 4.092912 6 7 8 9 10 6 C 0.000000 7 H 2.130186 0.000000 8 H 3.441849 5.013118 0.000000 9 H 2.184985 4.306662 2.491309 0.000000 10 H 1.088947 2.493731 4.305395 2.459441 0.000000 11 C 4.218927 4.657998 2.640330 4.573595 5.305440 12 C 3.674769 2.637956 4.658063 5.304260 4.573196 13 H 4.918449 4.922174 3.720208 5.560330 6.001800 14 H 4.878827 5.613181 2.441536 4.766118 5.937497 15 H 4.600403 3.717989 4.924137 6.001801 5.560655 16 H 4.042719 2.436408 5.612840 5.935194 4.763766 17 S 3.897012 4.655234 3.948509 4.132061 4.466659 18 O 4.181437 5.457373 3.764913 3.693615 4.603268 19 O 3.798995 3.953949 4.853387 4.696434 4.249902 11 12 13 14 15 11 C 0.000000 12 C 2.941570 0.000000 13 H 1.079962 2.698836 0.000000 14 H 1.079594 4.020909 1.800009 0.000000 15 H 2.700030 1.080079 2.081787 3.721786 0.000000 16 H 4.021631 1.080332 3.721747 5.101033 1.801019 17 S 4.253857 4.748599 4.816496 4.585661 5.178640 18 O 4.866507 5.807504 5.626775 4.958760 6.263759 19 O 4.742499 4.331607 5.110356 5.332066 4.895818 16 17 18 19 16 H 0.000000 17 S 5.328937 0.000000 18 O 6.453656 1.407375 0.000000 19 O 4.647146 1.406482 2.624340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639266 0.6781206 0.6617058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3803543945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134150737607E-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002406 0.000025283 -0.000002234 2 6 0.000037802 0.000017312 0.000044641 3 6 0.000071913 0.000014112 0.000089590 4 6 0.000126244 0.000005755 0.000134628 5 6 0.000108655 -0.000003345 0.000104414 6 6 0.000031442 0.000031336 0.000031451 7 1 -0.000008144 0.000012990 -0.000000825 8 1 0.000019389 -0.000008760 0.000012210 9 1 0.000015361 -0.000002425 0.000008620 10 1 0.000000666 0.000006454 0.000000142 11 6 0.000061682 0.000016915 0.000074392 12 6 0.000048814 0.000021413 0.000050722 13 1 -0.000003151 0.000001334 0.000007043 14 1 0.000008916 -0.000001125 0.000007301 15 1 0.000004597 -0.000002706 0.000009244 16 1 0.000001422 0.000004876 0.000002476 17 16 -0.000290452 -0.000104166 -0.000302206 18 8 0.000086541 0.000012394 -0.000069819 19 8 -0.000319291 -0.000047647 -0.000201788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319291 RMS 0.000087671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031773537 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 14.24751 # 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 1.201141 -1.648188 0.557502 2 6 0 1.860601 -0.408470 0.110625 3 6 0 1.343668 0.872711 0.662205 4 6 0 0.259123 0.786662 1.655600 5 6 0 -0.278852 -0.390125 2.029642 6 6 0 0.199468 -1.643289 1.457648 7 1 0 1.566223 -2.576626 0.116524 8 1 0 -0.089085 1.730034 2.077156 9 1 0 -1.084211 -0.449043 2.761516 10 1 0 -0.285047 -2.561133 1.787256 11 6 0 1.819076 2.071204 0.284290 12 6 0 2.884903 -0.465222 -0.756843 13 1 0 2.609647 2.201038 -0.439892 14 1 0 1.453866 3.006761 0.680402 15 1 0 3.414018 0.404069 -1.118696 16 1 0 3.264249 -1.390064 -1.166564 17 16 0 -1.778239 0.355740 -1.257161 18 8 0 -2.799779 0.656121 -0.336980 19 8 0 -1.298404 -0.771473 -1.948026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473596 0.000000 3 C 2.527095 1.487577 0.000000 4 C 2.832262 2.525870 1.473254 0.000000 5 C 2.437273 2.874060 2.469253 1.346904 0.000000 6 C 1.346713 2.469537 2.876140 2.438730 1.458213 7 H 1.090755 2.188057 3.499318 3.922878 3.441673 8 H 3.922552 3.498818 2.188578 1.090372 2.129165 9 H 3.393885 3.962422 3.471129 2.134142 1.089823 10 H 2.134132 3.471146 3.963551 3.394287 2.184506 11 C 3.780260 2.486095 1.343584 2.442129 3.675010 12 C 2.441713 1.343472 2.485793 3.779129 4.216573 13 H 4.218438 2.770139 2.140508 3.452030 4.599582 14 H 4.663424 3.486242 2.136970 2.703195 4.044947 15 H 3.452277 2.141157 2.770845 4.218585 4.917323 16 H 2.701008 2.136578 3.486141 4.661923 4.875364 17 S 4.023113 3.961819 3.701018 3.580602 3.688842 18 O 4.702903 4.801338 4.267720 3.652985 3.612562 19 O 3.646097 3.788024 4.061674 4.223718 4.123925 6 7 8 9 10 6 C 0.000000 7 H 2.130201 0.000000 8 H 3.441854 5.013128 0.000000 9 H 2.184977 4.306669 2.491385 0.000000 10 H 1.088960 2.493750 4.305411 2.459425 0.000000 11 C 4.218691 4.657726 2.640425 4.573551 5.305166 12 C 3.674694 2.638127 4.657823 5.304053 4.573168 13 H 4.918177 4.921830 3.720287 5.560263 6.001476 14 H 4.878585 5.612913 2.441650 4.766073 5.937204 15 H 4.600278 3.718152 4.923757 6.001492 5.560581 16 H 4.042709 2.436706 5.612627 5.935017 4.763817 17 S 3.908661 4.655235 3.982411 4.156816 4.472835 18 O 4.183713 5.451449 3.785393 3.710154 4.602932 19 O 3.821295 3.965733 4.891020 4.725423 4.264048 11 12 13 14 15 11 C 0.000000 12 C 2.941667 0.000000 13 H 1.079953 2.699105 0.000000 14 H 1.079606 4.020971 1.800021 0.000000 15 H 2.700287 1.080078 2.082519 3.721955 0.000000 16 H 4.021676 1.080327 3.721904 5.101062 1.801010 17 S 4.273120 4.761217 4.829761 4.607447 5.194328 18 O 4.870549 5.809415 5.626655 4.965287 6.267845 19 O 4.773125 4.360363 5.136453 5.362712 4.927130 16 17 18 19 16 H 0.000000 17 S 5.336921 0.000000 18 O 6.453489 1.407304 0.000000 19 O 4.670240 1.406466 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605232 0.6738212 0.6572299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0391161221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_IRC_ex3.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134598741184E-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=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.36D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005540 0.000026421 -0.000006696 2 6 0.000033774 0.000016825 0.000040213 3 6 0.000066324 0.000013753 0.000082668 4 6 0.000115286 0.000005390 0.000122659 5 6 0.000098283 -0.000002652 0.000090762 6 6 0.000023510 0.000033099 0.000024113 7 1 -0.000008308 0.000013874 -0.000000589 8 1 0.000018452 -0.000009578 0.000010522 9 1 0.000014167 -0.000002465 0.000007139 10 1 0.000000172 0.000007223 -0.000000521 11 6 0.000059071 0.000017292 0.000070552 12 6 0.000045978 0.000021135 0.000047576 13 1 -0.000002896 0.000001412 0.000007019 14 1 0.000008651 -0.000001314 0.000006747 15 1 0.000003892 -0.000003441 0.000009179 16 1 0.000001270 0.000005084 0.000002383 17 16 -0.000246391 -0.000116980 -0.000267122 18 8 0.000081678 0.000010762 -0.000068319 19 8 -0.000307373 -0.000035840 -0.000178285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307373 RMS 0.000079859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035654760 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 14.55063 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001413 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 -0.01990 -14.55063 2 -0.01986 -14.24751 3 -0.01981 -13.94438 4 -0.01975 -13.64124 5 -0.01970 -13.33810 6 -0.01963 -13.03496 7 -0.01957 -12.73181 8 -0.01949 -12.42867 9 -0.01941 -12.12552 10 -0.01933 -11.82237 11 -0.01924 -11.51922 12 -0.01915 -11.21608 13 -0.01905 -10.91293 14 -0.01894 -10.60979 15 -0.01883 -10.30665 16 -0.01871 -10.00351 17 -0.01857 -9.70037 18 -0.01844 -9.39723 19 -0.01828 -9.09408 20 -0.01812 -8.79093 21 -0.01795 -8.48778 22 -0.01775 -8.18462 23 -0.01754 -7.88146 24 -0.01732 -7.57831 25 -0.01707 -7.27515 26 -0.01680 -6.97200 27 -0.01650 -6.66885 28 -0.01618 -6.36571 29 -0.01582 -6.06258 30 -0.01543 -5.75944 31 -0.01501 -5.45631 32 -0.01455 -5.15318 33 -0.01404 -4.85005 34 -0.01349 -4.54691 35 -0.01288 -4.24377 36 -0.01222 -3.94062 37 -0.01150 -3.63746 38 -0.01071 -3.33430 39 -0.00985 -3.03114 40 -0.00891 -2.72798 41 -0.00791 -2.42482 42 -0.00683 -2.12166 43 -0.00569 -1.81852 44 -0.00451 -1.51539 45 -0.00330 -1.21227 46 -0.00214 -0.90918 47 -0.00109 -0.60610 48 -0.00031 -0.30305 49 0.00000 0.00000 50 -0.00040 0.30311 51 -0.00175 0.60620 52 -0.00420 0.90933 53 -0.00770 1.21246 54 -0.01200 1.51560 55 -0.01676 1.81871 56 -0.02153 2.12177 57 -0.02594 2.42465 58 -0.02967 2.72715 59 -0.03264 3.02920 60 -0.03489 3.33115 61 -0.03653 3.63284 62 -0.03770 3.93397 63 -0.03853 4.23552 64 -0.03914 4.53751 65 -0.03957 4.83931 66 -0.03989 5.14092 67 -0.04012 5.44273 68 -0.04028 5.74497 69 -0.04040 6.04759 70 -0.04048 6.35014 71 -0.04052 6.64892 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 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 1.201141 -1.648188 0.557502 2 6 0 1.860601 -0.408470 0.110625 3 6 0 1.343668 0.872711 0.662205 4 6 0 0.259123 0.786662 1.655600 5 6 0 -0.278852 -0.390125 2.029642 6 6 0 0.199468 -1.643289 1.457648 7 1 0 1.566223 -2.576626 0.116524 8 1 0 -0.089085 1.730034 2.077156 9 1 0 -1.084211 -0.449043 2.761516 10 1 0 -0.285047 -2.561133 1.787256 11 6 0 1.819076 2.071204 0.284290 12 6 0 2.884903 -0.465222 -0.756843 13 1 0 2.609647 2.201038 -0.439892 14 1 0 1.453866 3.006761 0.680402 15 1 0 3.414018 0.404069 -1.118696 16 1 0 3.264249 -1.390064 -1.166564 17 16 0 -1.778239 0.355740 -1.257161 18 8 0 -2.799779 0.656121 -0.336980 19 8 0 -1.298404 -0.771473 -1.948026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473596 0.000000 3 C 2.527095 1.487577 0.000000 4 C 2.832262 2.525870 1.473254 0.000000 5 C 2.437273 2.874060 2.469253 1.346904 0.000000 6 C 1.346713 2.469537 2.876140 2.438730 1.458213 7 H 1.090755 2.188057 3.499318 3.922878 3.441673 8 H 3.922552 3.498818 2.188578 1.090372 2.129165 9 H 3.393885 3.962422 3.471129 2.134142 1.089823 10 H 2.134132 3.471146 3.963551 3.394287 2.184506 11 C 3.780260 2.486095 1.343584 2.442129 3.675010 12 C 2.441713 1.343472 2.485793 3.779129 4.216573 13 H 4.218438 2.770139 2.140508 3.452030 4.599582 14 H 4.663424 3.486242 2.136970 2.703195 4.044947 15 H 3.452277 2.141157 2.770845 4.218585 4.917323 16 H 2.701008 2.136578 3.486141 4.661923 4.875364 17 S 4.023113 3.961819 3.701018 3.580602 3.688842 18 O 4.702903 4.801338 4.267720 3.652985 3.612562 19 O 3.646097 3.788024 4.061674 4.223718 4.123925 6 7 8 9 10 6 C 0.000000 7 H 2.130201 0.000000 8 H 3.441854 5.013128 0.000000 9 H 2.184977 4.306669 2.491385 0.000000 10 H 1.088960 2.493750 4.305411 2.459425 0.000000 11 C 4.218691 4.657726 2.640425 4.573551 5.305166 12 C 3.674694 2.638127 4.657823 5.304053 4.573168 13 H 4.918177 4.921830 3.720287 5.560263 6.001476 14 H 4.878585 5.612913 2.441650 4.766073 5.937204 15 H 4.600278 3.718152 4.923757 6.001492 5.560581 16 H 4.042709 2.436706 5.612627 5.935017 4.763817 17 S 3.908661 4.655235 3.982411 4.156816 4.472835 18 O 4.183713 5.451449 3.785393 3.710154 4.602932 19 O 3.821295 3.965733 4.891020 4.725423 4.264048 11 12 13 14 15 11 C 0.000000 12 C 2.941667 0.000000 13 H 1.079953 2.699105 0.000000 14 H 1.079606 4.020971 1.800021 0.000000 15 H 2.700287 1.080078 2.082519 3.721955 0.000000 16 H 4.021676 1.080327 3.721904 5.101062 1.801010 17 S 4.273120 4.761217 4.829761 4.607447 5.194328 18 O 4.870549 5.809415 5.626655 4.965287 6.267845 19 O 4.773125 4.360363 5.136453 5.362712 4.927130 16 17 18 19 16 H 0.000000 17 S 5.336921 0.000000 18 O 6.453489 1.407304 0.000000 19 O 4.670240 1.406466 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605232 0.6738212 0.6572299 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23796 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150276 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.954158 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939044 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195185 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157382 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846345 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844238 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849236 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848652 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.374988 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.349384 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840901 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842381 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843013 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841785 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855457 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576794 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.568621 Mulliken charges: 1 1 C -0.150276 2 C 0.045842 3 C 0.060956 4 C -0.195185 5 C -0.122161 6 C -0.157382 7 H 0.153655 8 H 0.155762 9 H 0.150764 10 H 0.151348 11 C -0.374988 12 C -0.349384 13 H 0.159099 14 H 0.157619 15 H 0.156987 16 H 0.158215 17 S 1.144543 18 O -0.576794 19 O -0.568621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003379 2 C 0.045842 3 C 0.060956 4 C -0.039423 5 C 0.028604 6 C -0.006034 11 C -0.058270 12 C -0.034183 17 S 1.144543 18 O -0.576794 19 O -0.568621 APT charges: 1 1 C -0.150276 2 C 0.045842 3 C 0.060956 4 C -0.195185 5 C -0.122161 6 C -0.157382 7 H 0.153655 8 H 0.155762 9 H 0.150764 10 H 0.151348 11 C -0.374988 12 C -0.349384 13 H 0.159099 14 H 0.157619 15 H 0.156987 16 H 0.158215 17 S 1.144543 18 O -0.576794 19 O -0.568621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003379 2 C 0.045842 3 C 0.060956 4 C -0.039423 5 C 0.028604 6 C -0.006034 11 C -0.058270 12 C -0.034183 17 S 1.144543 18 O -0.576794 19 O -0.568621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0529 Y= 0.8428 Z= -0.3461 Tot= 1.3924 N-N= 3.270391161221D+02 E-N=-5.827102346766D+02 KE=-3.416345534053D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.878 -4.327 93.092 -49.900 11.132 61.122 This type of calculation cannot be archived. CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 3 minutes 49.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:17:03 2018.